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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 31-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\chair_optfreq.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ chair_optfre ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.17322 0.94567 -0.14132 H -0.17322 1.86727 0.40688 H -0.17322 1.00637 -1.21352 C -0.17322 -0.28203 0.50758 C -0.17322 -1.50973 -0.14132 H -0.17322 -0.28203 1.58318 H -0.17322 -2.43133 0.40688 H -0.17322 -1.57043 -1.21352 C 1.90517 0.95192 -0.52191 H 1.87447 1.68925 -1.29989 H 1.88892 1.30128 0.49346 C 1.96377 -0.40465 -0.81282 C 2.00571 -1.40897 0.14525 H 1.97758 -0.69657 -1.84795 H 2.05048 -2.44388 -0.13192 H 1.99443 -1.17633 1.1936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.113 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.4674 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.1867 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6155 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.4536 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1911 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.592 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3886 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6272 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.5999 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.515 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.4797 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.4432 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0723 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0739 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.4978 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.2 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.412 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.5675 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.421 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.467 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.5729 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3886 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3886 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0723 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.5055 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.3957 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 88.9138 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 73.2516 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 125.0965 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 121.0989 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 60.9333 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 106.2979 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 119.068 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 45.9486 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.983 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 52.2657 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 124.2827 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 117.8587 calculate D2E/DX2 analytically ! ! A15 A(1,4,13) 109.4822 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 117.0539 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 117.8587 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 103.4228 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 122.4031 calculate D2E/DX2 analytically ! ! A20 A(6,4,9) 113.0701 calculate D2E/DX2 analytically ! ! A21 A(6,4,11) 90.3111 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 121.6689 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 98.4019 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 73.6925 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 57.388 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 65.1694 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 49.6762 calculate D2E/DX2 analytically ! ! A28 A(11,4,13) 65.1036 calculate D2E/DX2 analytically ! ! A29 A(11,4,16) 61.3621 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 51.369 calculate D2E/DX2 analytically ! ! A31 A(4,5,7) 121.3957 calculate D2E/DX2 analytically ! ! A32 A(4,5,8) 121.0989 calculate D2E/DX2 analytically ! ! A33 A(4,5,15) 109.9129 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.5055 calculate D2E/DX2 analytically ! ! A35 A(7,5,12) 121.1768 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 70.4362 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 81.1294 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 88.9687 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 121.7658 calculate D2E/DX2 analytically ! ! A40 A(12,5,15) 51.9478 calculate D2E/DX2 analytically ! ! A41 A(12,5,16) 50.2081 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.1044 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 46.1097 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.9665 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 89.6483 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 60.5223 calculate D2E/DX2 analytically ! ! A47 A(2,9,12) 118.6523 calculate D2E/DX2 analytically ! ! A48 A(3,9,4) 52.0449 calculate D2E/DX2 analytically ! ! A49 A(3,9,10) 74.1423 calculate D2E/DX2 analytically ! ! A50 A(3,9,11) 106.0216 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 125.7753 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 117.5055 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.3957 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 121.0989 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 57.3413 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 65.0346 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 102.764 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 113.4335 calculate D2E/DX2 analytically ! ! A59 A(3,12,4) 49.7648 calculate D2E/DX2 analytically ! ! A60 A(3,12,5) 64.9778 calculate D2E/DX2 analytically ! ! A61 A(3,12,8) 61.1819 calculate D2E/DX2 analytically ! ! A62 A(3,12,13) 121.6873 calculate D2E/DX2 analytically ! ! A63 A(3,12,14) 90.5474 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 51.1188 calculate D2E/DX2 analytically ! ! A65 A(4,12,14) 121.9647 calculate D2E/DX2 analytically ! ! A66 A(5,12,9) 109.8638 calculate D2E/DX2 analytically ! ! A67 A(5,12,14) 98.6053 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 117.3289 calculate D2E/DX2 analytically ! ! A69 A(8,12,14) 74.1306 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 124.2827 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 117.8587 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 117.8587 calculate D2E/DX2 analytically ! ! A73 A(4,13,7) 52.0693 calculate D2E/DX2 analytically ! ! A74 A(4,13,8) 50.3234 calculate D2E/DX2 analytically ! ! A75 A(4,13,15) 120.8683 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 42.9789 calculate D2E/DX2 analytically ! ! A77 A(7,13,12) 110.658 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 69.9987 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 88.6554 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 80.6942 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 121.3477 calculate D2E/DX2 analytically ! ! A82 A(12,13,15) 121.3957 calculate D2E/DX2 analytically ! ! A83 A(12,13,16) 121.0989 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.5055 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -111.241 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -85.0269 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 68.759 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 94.9731 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -71.7097 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 108.2903 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) -2.9507 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,16) 23.2634 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,5) 143.4092 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,8) 170.6257 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,13) 100.2394 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,14) -131.416 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,5) -164.926 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -137.7095 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 151.9042 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -79.7512 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,5) 134.958 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 162.1746 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 91.7882 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -139.8672 calculate D2E/DX2 analytically ! ! D25 D(1,3,9,12) 99.3044 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(1,4,5,15) 101.3123 calculate D2E/DX2 analytically ! ! D29 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D31 D(6,4,5,15) -78.6877 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 125.5782 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -54.4218 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,15) 46.8905 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,7) 110.044 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,8) -69.956 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,15) 31.3563 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 151.7477 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 91.2886 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,10) 99.7162 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -79.6564 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -140.1156 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -131.688 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,2) -164.8397 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,3) 134.7012 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 143.1288 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -137.4231 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 162.1178 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,10) 170.5454 calculate D2E/DX2 analytically ! ! D50 D(9,4,11,1) 72.2554 calculate D2E/DX2 analytically ! ! D51 D(6,4,12,3) -139.4535 calculate D2E/DX2 analytically ! ! D52 D(6,4,12,8) 137.9503 calculate D2E/DX2 analytically ! ! D53 D(6,4,12,14) 161.4262 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,3) -80.465 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,8) -163.0612 calculate D2E/DX2 analytically ! ! D56 D(11,4,12,14) -139.5853 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,3) -163.2031 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) 114.2006 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,14) 137.6765 calculate D2E/DX2 analytically ! ! D60 D(1,4,13,7) -147.7461 calculate D2E/DX2 analytically ! ! D61 D(1,4,13,8) -91.7087 calculate D2E/DX2 analytically ! ! D62 D(1,4,13,15) -133.9255 calculate D2E/DX2 analytically ! ! D63 D(6,4,13,7) 88.6601 calculate D2E/DX2 analytically ! ! D64 D(6,4,13,8) 144.6975 calculate D2E/DX2 analytically ! ! D65 D(6,4,13,15) 102.4807 calculate D2E/DX2 analytically ! ! D66 D(9,4,13,7) -159.2695 calculate D2E/DX2 analytically ! ! D67 D(9,4,13,8) -103.2321 calculate D2E/DX2 analytically ! ! D68 D(9,4,13,15) -145.4489 calculate D2E/DX2 analytically ! ! D69 D(11,4,13,7) 175.0769 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,8) -128.8857 calculate D2E/DX2 analytically ! ! D71 D(11,4,13,15) -171.1026 calculate D2E/DX2 analytically ! ! D72 D(7,5,12,1) -145.2465 calculate D2E/DX2 analytically ! ! D73 D(7,5,12,3) -171.0646 calculate D2E/DX2 analytically ! ! D74 D(7,5,12,9) -133.7651 calculate D2E/DX2 analytically ! ! D75 D(7,5,12,14) 102.3737 calculate D2E/DX2 analytically ! ! D76 D(15,5,12,1) -159.1637 calculate D2E/DX2 analytically ! ! D77 D(15,5,12,3) 175.0181 calculate D2E/DX2 analytically ! ! D78 D(15,5,12,9) -147.6823 calculate D2E/DX2 analytically ! ! D79 D(15,5,12,14) 88.4565 calculate D2E/DX2 analytically ! ! D80 D(16,5,12,1) -102.8541 calculate D2E/DX2 analytically ! ! D81 D(16,5,12,3) -128.6722 calculate D2E/DX2 analytically ! ! D82 D(16,5,12,9) -91.3727 calculate D2E/DX2 analytically ! ! D83 D(16,5,12,14) 144.7661 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,4) 125.3492 calculate D2E/DX2 analytically ! ! D85 D(5,8,12,13) 44.4454 calculate D2E/DX2 analytically ! ! D86 D(2,9,12,5) -2.7891 calculate D2E/DX2 analytically ! ! D87 D(2,9,12,8) 23.2838 calculate D2E/DX2 analytically ! ! D88 D(2,9,12,13) -71.0178 calculate D2E/DX2 analytically ! ! D89 D(2,9,12,14) 108.9822 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,5) -111.7713 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -85.6984 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) -180.0 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,5) 68.2287 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 94.3016 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D98 D(1,12,13,7) 46.9456 calculate D2E/DX2 analytically ! ! D99 D(1,12,13,15) 125.5173 calculate D2E/DX2 analytically ! ! D100 D(1,12,13,16) -54.4827 calculate D2E/DX2 analytically ! ! D101 D(3,12,13,7) 31.2429 calculate D2E/DX2 analytically ! ! D102 D(3,12,13,15) 109.8146 calculate D2E/DX2 analytically ! ! D103 D(3,12,13,16) -70.1854 calculate D2E/DX2 analytically ! ! D104 D(9,12,13,7) 101.4283 calculate D2E/DX2 analytically ! ! D105 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D107 D(14,12,13,7) -78.5717 calculate D2E/DX2 analytically ! ! D108 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D109 D(14,12,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.173217 0.945670 -0.141323 2 1 0 -0.173217 1.867270 0.406877 3 1 0 -0.173217 1.006370 -1.213523 4 6 0 -0.173217 -0.282030 0.507577 5 6 0 -0.173217 -1.509730 -0.141323 6 1 0 -0.173217 -0.282030 1.583177 7 1 0 -0.173217 -2.431330 0.406877 8 1 0 -0.173217 -1.570430 -1.213523 9 6 0 1.905170 0.951915 -0.521908 10 1 0 1.874471 1.689254 -1.299892 11 1 0 1.888921 1.301284 0.493461 12 6 0 1.963770 -0.404645 -0.812817 13 6 0 2.005710 -1.408970 0.145249 14 1 0 1.977577 -0.696574 -1.847951 15 1 0 2.050484 -2.443883 -0.131918 16 1 0 1.994432 -1.176329 1.193604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072320 0.000000 3 H 1.073917 1.834896 0.000000 4 C 1.388639 2.151658 2.149921 0.000000 5 C 2.455400 3.421206 2.735027 1.388639 0.000000 6 H 2.116872 2.450137 3.079205 1.075600 2.116872 7 H 3.421206 4.298600 3.800458 2.151658 1.072320 8 H 2.735027 3.800458 2.576800 2.149921 1.073917 9 C 2.112955 2.453612 2.191116 2.627195 3.244108 10 H 2.467433 2.671662 2.160281 3.368372 3.970995 11 H 2.186738 2.140152 2.693173 2.599903 3.543609 12 C 2.615525 3.349025 2.591958 2.514993 2.497765 13 C 3.220898 3.943340 3.525317 2.479718 2.200000 14 H 3.199291 4.035277 2.815748 3.216563 2.863515 15 H 4.053888 4.880695 4.244875 3.166608 2.411965 16 H 3.314153 3.818525 3.906038 2.443175 2.567467 6 7 8 9 10 6 H 0.000000 7 H 2.450137 0.000000 8 H 3.079205 1.834896 0.000000 9 C 3.205261 4.077828 3.340696 0.000000 10 H 4.048589 4.907677 3.850457 1.072320 0.000000 11 H 2.819003 4.265245 3.925933 1.073917 1.834896 12 C 3.212870 3.187760 2.467049 1.388639 2.151658 13 C 2.843476 2.421031 2.572947 2.455400 3.421206 14 H 4.070676 3.566447 2.406666 2.116872 2.450137 15 H 3.544010 2.288079 2.622524 3.421206 4.298600 16 H 2.377023 2.625389 3.263170 2.735027 3.800458 11 12 13 14 15 11 H 0.000000 12 C 2.149921 0.000000 13 C 2.735027 1.388639 0.000000 14 H 3.079205 1.075600 2.116872 0.000000 15 H 3.800458 2.151658 1.072320 2.450137 0.000000 16 H 2.576800 2.149921 1.073917 3.079205 1.834896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154741 1.140037 0.102753 2 1 0 -1.978194 1.366552 -0.545696 3 1 0 -1.382146 0.865191 1.115691 4 6 0 0.157705 1.198873 -0.347071 5 6 0 1.267374 0.918400 0.439242 6 1 0 0.325764 1.480087 -1.371566 7 1 0 2.262135 0.978538 0.043384 8 1 0 1.159723 0.632596 1.468816 9 6 0 -1.324593 -0.956206 -0.100938 10 1 0 -2.171954 -1.063552 0.547387 11 1 0 -1.509763 -0.643588 -1.111522 12 6 0 -0.034813 -1.211028 0.346112 13 6 0 1.103489 -1.091502 -0.440209 14 1 0 0.090729 -1.521282 1.368314 15 1 0 2.078820 -1.300411 -0.046565 16 1 0 1.038368 -0.785573 -1.467567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3976345 4.2985834 2.5978316 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 233.6912113347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.553159584 A.U. after 12 cycles Convg = 0.8141D-08 -V/T = 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.03D-02 1.47D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 2.51D-03 2.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-05 9.76D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.00D-07 6.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.16D-09 4.55D-06. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.92D-12 3.10D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18024 -11.17903 -11.16187 -11.16062 -11.15211 Alpha occ. eigenvalues -- -11.15140 -1.10716 -1.02261 -0.96008 -0.87038 Alpha occ. eigenvalues -- -0.76433 -0.75791 -0.65528 -0.64081 -0.61280 Alpha occ. eigenvalues -- -0.58437 -0.54704 -0.52080 -0.49960 -0.49637 Alpha occ. eigenvalues -- -0.48682 -0.28317 -0.28052 Alpha virt. eigenvalues -- 0.13852 0.19205 0.26744 0.27344 0.28353 Alpha virt. eigenvalues -- 0.29261 0.33237 0.33785 0.36381 0.36843 Alpha virt. eigenvalues -- 0.39518 0.39928 0.43160 0.52747 0.54455 Alpha virt. eigenvalues -- 0.59086 0.60387 0.89102 0.89639 0.91016 Alpha virt. eigenvalues -- 0.94691 0.96280 1.00530 1.04004 1.05613 Alpha virt. eigenvalues -- 1.06386 1.09118 1.14008 1.15659 1.18522 Alpha virt. eigenvalues -- 1.23430 1.29954 1.30186 1.32220 1.35211 Alpha virt. eigenvalues -- 1.37107 1.37457 1.40897 1.41511 1.43512 Alpha virt. eigenvalues -- 1.49140 1.54948 1.61300 1.64446 1.72568 Alpha virt. eigenvalues -- 1.82953 1.85835 2.17338 2.18088 2.24335 Alpha virt. eigenvalues -- 2.78061 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.406987 0.396174 0.404890 0.455278 -0.095081 -0.037940 2 H 0.396174 0.460188 -0.020238 -0.047247 0.002381 -0.001348 3 H 0.404890 -0.020238 0.460909 -0.051089 0.002394 0.001812 4 C 0.455278 -0.047247 -0.051089 5.397058 0.469063 0.405660 5 C -0.095081 0.002381 0.002394 0.469063 5.361334 -0.039593 6 H -0.037940 -0.001348 0.001812 0.405660 -0.039593 0.453019 7 H 0.002359 -0.000044 0.000001 -0.046110 0.389810 -0.001212 8 H 0.001684 0.000006 0.001363 -0.048991 0.396880 0.001814 9 C 0.030463 -0.008770 -0.024303 -0.060020 -0.016929 0.001062 10 H -0.008274 -0.000230 -0.002208 0.001521 0.000118 -0.000015 11 H -0.024626 -0.002347 0.001509 -0.006144 0.000555 0.000410 12 C -0.062184 0.001548 -0.006344 -0.125679 -0.079400 0.001220 13 C -0.018333 0.000148 0.000601 -0.082859 0.040615 -0.000644 14 H 0.001085 -0.000016 0.000402 0.001215 -0.000520 0.000001 15 H 0.000118 0.000000 -0.000004 0.000571 -0.005921 0.000018 16 H 0.000582 -0.000009 0.000013 -0.005036 -0.010973 0.000779 7 8 9 10 11 12 1 C 0.002359 0.001684 0.030463 -0.008274 -0.024626 -0.062184 2 H -0.000044 0.000006 -0.008770 -0.000230 -0.002347 0.001548 3 H 0.000001 0.001363 -0.024303 -0.002208 0.001509 -0.006344 4 C -0.046110 -0.048991 -0.060020 0.001521 -0.006144 -0.125679 5 C 0.389810 0.396880 -0.016929 0.000118 0.000555 -0.079400 6 H -0.001212 0.001814 0.001062 -0.000015 0.000410 0.001220 7 H 0.448842 -0.019909 0.000101 0.000000 -0.000004 0.000671 8 H -0.019909 0.452658 0.000532 -0.000008 0.000012 -0.004491 9 C 0.000101 0.000532 5.402773 0.395900 0.404817 0.454705 10 H 0.000000 -0.000008 0.395900 0.459562 -0.020268 -0.047105 11 H -0.000004 0.000012 0.404817 -0.020268 0.460755 -0.051030 12 C 0.000671 -0.004491 0.454705 -0.047105 -0.051030 5.393601 13 C -0.005825 -0.010475 -0.095327 0.002375 0.002436 0.469882 14 H 0.000015 0.000792 -0.038029 -0.001347 0.001810 0.405679 15 H -0.001201 0.000077 0.002357 -0.000044 0.000000 -0.045942 16 H 0.000099 0.000553 0.001697 0.000006 0.001361 -0.049108 13 14 15 16 1 C -0.018333 0.001085 0.000118 0.000582 2 H 0.000148 -0.000016 0.000000 -0.000009 3 H 0.000601 0.000402 -0.000004 0.000013 4 C -0.082859 0.001215 0.000571 -0.005036 5 C 0.040615 -0.000520 -0.005921 -0.010973 6 H -0.000644 0.000001 0.000018 0.000779 7 H -0.005825 0.000015 -0.001201 0.000099 8 H -0.010475 0.000792 0.000077 0.000553 9 C -0.095327 -0.038029 0.002357 0.001697 10 H 0.002375 -0.001347 -0.000044 0.000006 11 H 0.002436 0.001810 0.000000 0.001361 12 C 0.469882 0.405679 -0.045942 -0.049108 13 C 5.367114 -0.039463 0.389939 0.397341 14 H -0.039463 0.453212 -0.001221 0.001817 15 H 0.389939 -0.001221 0.448862 -0.019873 16 H 0.397341 0.001817 -0.019873 0.453648 Mulliken atomic charges: 1 1 C -0.453182 2 H 0.219806 3 H 0.230295 4 C -0.257192 5 C -0.414733 6 H 0.214959 7 H 0.232409 8 H 0.227503 9 C -0.451027 10 H 0.220017 11 H 0.230756 12 C -0.256022 13 C -0.417524 14 H 0.214568 15 H 0.232265 16 H 0.227103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003082 4 C -0.042233 5 C 0.045179 9 C -0.000255 12 C -0.041453 13 C 0.041844 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.855951 2 H 0.504532 3 H 0.338264 4 C -0.498358 5 C -0.816581 6 H 0.456199 7 H 0.514057 8 H 0.358064 9 C -0.853624 10 H 0.508684 11 H 0.337720 12 C -0.500387 13 C -0.817493 14 H 0.456858 15 H 0.512021 16 H 0.355993 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013155 2 H 0.000000 3 H 0.000000 4 C -0.042159 5 C 0.055541 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.007220 10 H 0.000000 11 H 0.000000 12 C -0.043528 13 C 0.050521 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 554.9608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5640 Y= -0.0407 Z= 0.0039 Tot= 0.5654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9713 YY= -47.4347 ZZ= -36.2284 XY= -0.8705 XZ= -0.1521 YZ= -2.2706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5735 YY= -7.8899 ZZ= 3.3164 XY= -0.8705 XZ= -0.1521 YZ= -2.2706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5998 YYY= -0.4250 ZZZ= 0.0219 XYY= 1.6453 XXY= 0.0375 XXZ= 0.1615 XZZ= -0.1684 YZZ= 0.0516 YYZ= -0.0655 XYZ= 0.9447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1436 YYYY= -378.9330 ZZZZ= -95.2495 XXXY= -3.3193 XXXZ= -1.2811 YYYX= -3.6895 YYYZ= -10.3969 ZZZX= -0.3088 ZZZY= -4.8259 XXYY= -113.7791 XXZZ= -69.8105 YYZZ= -71.9655 XXYZ= -5.7251 YYXZ= 0.0764 ZZXY= -0.4263 N-N= 2.336912113347D+02 E-N=-1.005629360883D+03 KE= 2.312912255686D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.600 -0.944 61.893 0.114 0.727 50.031 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026392014 -0.019404783 -0.003430787 2 1 -0.009197705 -0.000859546 -0.000634232 3 1 -0.027265776 0.000898137 0.003981430 4 6 -0.086703899 0.001807326 0.001002066 5 6 0.027344366 0.022939958 0.026672610 6 1 -0.000297923 -0.000508354 -0.000194862 7 1 -0.012039176 0.000438182 -0.000079424 8 1 -0.008373718 -0.001523723 0.002948882 9 6 -0.026289854 -0.020129439 0.009025323 10 1 0.008375863 -0.000224030 0.000820048 11 1 0.027567124 0.000982544 -0.004129002 12 6 0.086195248 0.004359967 -0.001628623 13 6 -0.027183632 0.012795059 -0.032087000 14 1 0.000192977 -0.000434436 0.000285224 15 1 0.012373877 0.000958942 -0.000041440 16 1 0.008910213 -0.002095804 -0.002510213 ------------------------------------------------------------------- Cartesian Forces: Max 0.086703899 RMS 0.022041226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015110041 RMS 0.003870888 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02797 0.00273 0.00522 0.00632 0.00813 Eigenvalues --- 0.00830 0.00962 0.01058 0.01226 0.01235 Eigenvalues --- 0.01253 0.01270 0.01281 0.01322 0.01519 Eigenvalues --- 0.01609 0.01693 0.01959 0.02224 0.02847 Eigenvalues --- 0.03215 0.03495 0.03735 0.04577 0.05669 Eigenvalues --- 0.06259 0.06560 0.07919 0.18633 0.21986 Eigenvalues --- 0.24502 0.26164 0.26543 0.27798 0.28269 Eigenvalues --- 0.28997 0.31087 0.31187 0.32911 0.33647 Eigenvalues --- 0.39035 0.39096 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R8 R26 1 0.29102 -0.28807 0.20052 0.19577 -0.16888 R23 R24 R22 D7 D94 1 -0.16610 -0.16102 -0.15744 -0.13837 -0.13677 RFO step: Lambda0=4.108178875D-05 Lambda=-3.78637825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.01378920 RMS(Int)= 0.00042334 Iteration 2 RMS(Cart)= 0.00024373 RMS(Int)= 0.00031301 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00031301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02639 -0.00189 0.00000 -0.00068 -0.00070 2.02569 R2 2.02941 -0.00479 0.00000 -0.00777 -0.00772 2.02169 R3 2.62415 -0.01222 0.00000 -0.01637 -0.01650 2.60765 R4 3.99291 0.00256 0.00000 0.00332 0.00357 3.99647 R5 4.66277 0.00289 0.00000 0.01955 0.01980 4.68257 R6 4.13234 0.00605 0.00000 0.05627 0.05591 4.18825 R7 4.94263 0.00171 0.00000 0.04759 0.04737 4.98999 R8 4.63665 0.00327 0.00000 0.02329 0.02353 4.66018 R9 4.14061 0.00589 0.00000 0.05628 0.05591 4.19652 R10 4.89809 0.00609 0.00000 0.08139 0.08140 4.97949 R11 2.62415 -0.01449 0.00000 -0.01766 -0.01722 2.60693 R12 2.03259 -0.00019 0.00000 -0.00030 -0.00030 2.03229 R13 4.96468 0.00104 0.00000 0.04277 0.04258 5.00726 R14 4.91310 0.00560 0.00000 0.07687 0.07689 4.99000 R15 4.75265 0.01511 0.00000 0.12838 0.12813 4.88078 R16 4.68599 0.00417 0.00000 0.05579 0.05605 4.74204 R17 4.61693 0.00445 0.00000 0.04740 0.04780 4.66473 R18 2.02639 -0.00217 0.00000 -0.00121 -0.00126 2.02513 R19 2.02941 0.00134 0.00000 0.00079 0.00072 2.03013 R20 4.72009 0.00354 0.00000 0.05018 0.05044 4.77053 R21 4.15740 0.00037 0.00000 -0.02737 -0.02704 4.13036 R22 4.55795 0.00553 0.00000 0.03270 0.03226 4.59021 R23 4.85181 -0.00457 0.00000 -0.04009 -0.04032 4.81149 R24 4.57509 0.00532 0.00000 0.02962 0.02917 4.60425 R25 4.66205 0.00380 0.00000 0.04124 0.04166 4.70371 R26 4.86216 -0.00446 0.00000 -0.04071 -0.04090 4.82126 R27 2.02639 -0.00171 0.00000 -0.00045 -0.00048 2.02591 R28 2.02941 -0.00483 0.00000 -0.00802 -0.00793 2.02148 R29 2.62415 -0.01226 0.00000 -0.01633 -0.01639 2.60776 R30 2.62415 -0.01455 0.00000 -0.01770 -0.01732 2.60682 R31 2.03259 -0.00015 0.00000 -0.00031 -0.00031 2.03228 R32 2.02639 -0.00223 0.00000 -0.00134 -0.00139 2.02500 R33 2.02941 0.00131 0.00000 0.00079 0.00068 2.03009 A1 2.05086 -0.00159 0.00000 -0.00049 -0.00113 2.04972 A2 2.11875 -0.00258 0.00000 -0.00809 -0.00884 2.10992 A3 1.55184 0.00159 0.00000 0.00766 0.00780 1.55964 A4 1.27848 0.00154 0.00000 0.01849 0.01856 1.29704 A5 2.18335 -0.00171 0.00000 0.00382 0.00378 2.18713 A6 2.11357 0.00417 0.00000 0.00858 0.00762 2.12120 A7 1.06349 0.00220 0.00000 0.03139 0.03131 1.09480 A8 1.85525 0.00010 0.00000 0.02325 0.02306 1.87831 A9 2.07813 0.00237 0.00000 0.02275 0.02279 2.10091 A10 0.80195 -0.00259 0.00000 -0.00821 -0.00831 0.79364 A11 0.87237 -0.00400 0.00000 -0.01257 -0.01268 0.85968 A12 0.91221 -0.00326 0.00000 -0.01369 -0.01376 0.89845 A13 2.16914 -0.00305 0.00000 -0.00950 -0.01065 2.15849 A14 2.05702 0.00176 0.00000 0.00725 0.00732 2.06434 A15 1.91082 -0.00704 0.00000 -0.03589 -0.03596 1.87486 A16 2.04298 -0.00523 0.00000 -0.03247 -0.03279 2.01019 A17 2.05702 0.00129 0.00000 0.00224 0.00207 2.05909 A18 1.80507 -0.00526 0.00000 -0.03103 -0.03124 1.77383 A19 2.13634 -0.00646 0.00000 -0.04535 -0.04542 2.09092 A20 1.97345 0.00005 0.00000 0.00292 0.00287 1.97632 A21 1.57623 0.00133 0.00000 0.00682 0.00689 1.58311 A22 2.12352 -0.00100 0.00000 -0.00055 -0.00043 2.12309 A23 1.71744 0.00252 0.00000 0.01713 0.01712 1.73456 A24 1.28618 0.00244 0.00000 0.02186 0.02186 1.30804 A25 1.00161 -0.00708 0.00000 -0.02099 -0.02098 0.98063 A26 1.13742 -0.00577 0.00000 -0.02290 -0.02302 1.11440 A27 0.86701 -0.00426 0.00000 -0.02175 -0.02155 0.84546 A28 1.13627 -0.00678 0.00000 -0.02612 -0.02586 1.11041 A29 1.07097 -0.00541 0.00000 -0.02536 -0.02530 1.04567 A30 0.89656 -0.00383 0.00000 -0.02170 -0.02157 0.87499 A31 2.11875 -0.00056 0.00000 0.00439 0.00330 2.12206 A32 2.11357 0.00398 0.00000 0.00165 0.00085 2.11443 A33 1.91834 0.00334 0.00000 0.03387 0.03415 1.95250 A34 2.05086 -0.00342 0.00000 -0.00604 -0.00612 2.04474 A35 2.11493 -0.00088 0.00000 0.01997 0.01962 2.13456 A36 1.22934 0.00361 0.00000 0.03057 0.03035 1.25970 A37 1.41598 0.00151 0.00000 0.02442 0.02438 1.44035 A38 1.55280 -0.00372 0.00000 -0.00901 -0.00901 1.54379 A39 2.12521 -0.00182 0.00000 -0.00451 -0.00476 2.12045 A40 0.90666 -0.00470 0.00000 -0.01179 -0.01189 0.89477 A41 0.87630 -0.00156 0.00000 -0.00348 -0.00382 0.87248 A42 0.75231 -0.00095 0.00000 0.00023 0.00009 0.75240 A43 0.80477 -0.00266 0.00000 -0.00868 -0.00879 0.79598 A44 0.87208 -0.00396 0.00000 -0.01235 -0.01248 0.85960 A45 1.56466 0.00139 0.00000 0.00582 0.00596 1.57062 A46 1.05631 0.00234 0.00000 0.03182 0.03173 1.08805 A47 2.07087 0.00257 0.00000 0.02440 0.02442 2.09530 A48 0.90836 -0.00315 0.00000 -0.01307 -0.01316 0.89520 A49 1.29403 0.00128 0.00000 0.01634 0.01641 1.31044 A50 1.85043 0.00020 0.00000 0.02325 0.02305 1.87348 A51 2.19519 -0.00186 0.00000 0.00228 0.00223 2.19742 A52 2.05086 -0.00163 0.00000 -0.00095 -0.00153 2.04933 A53 2.11875 -0.00265 0.00000 -0.00852 -0.00924 2.10952 A54 2.11357 0.00429 0.00000 0.00947 0.00843 2.12200 A55 1.00079 -0.00704 0.00000 -0.02091 -0.02090 0.97990 A56 1.13507 -0.00579 0.00000 -0.02273 -0.02284 1.11222 A57 1.79357 -0.00514 0.00000 -0.02936 -0.02955 1.76402 A58 1.97979 0.00001 0.00000 0.00245 0.00240 1.98219 A59 0.86856 -0.00435 0.00000 -0.02251 -0.02227 0.84629 A60 1.13408 -0.00673 0.00000 -0.02616 -0.02588 1.10819 A61 1.06783 -0.00543 0.00000 -0.02542 -0.02532 1.04250 A62 2.12384 -0.00633 0.00000 -0.04386 -0.04389 2.07995 A63 1.58035 0.00134 0.00000 0.00681 0.00687 1.58722 A64 0.89219 -0.00374 0.00000 -0.02078 -0.02068 0.87151 A65 2.12869 -0.00101 0.00000 -0.00066 -0.00056 2.12813 A66 1.91748 -0.00718 0.00000 -0.03726 -0.03734 1.88015 A67 1.72099 0.00252 0.00000 0.01698 0.01699 1.73797 A68 2.04778 -0.00542 0.00000 -0.03380 -0.03412 2.01366 A69 1.29382 0.00237 0.00000 0.02107 0.02109 1.31491 A70 2.16914 -0.00313 0.00000 -0.00971 -0.01086 2.15829 A71 2.05702 0.00181 0.00000 0.00745 0.00751 2.06453 A72 2.05702 0.00132 0.00000 0.00226 0.00210 2.05912 A73 0.90878 -0.00473 0.00000 -0.01206 -0.01214 0.89664 A74 0.87831 -0.00164 0.00000 -0.00381 -0.00415 0.87416 A75 2.10955 -0.00083 0.00000 0.02108 0.02075 2.13030 A76 0.75012 -0.00090 0.00000 0.00054 0.00041 0.75053 A77 1.93135 0.00320 0.00000 0.03201 0.03229 1.96364 A78 1.22171 0.00369 0.00000 0.03190 0.03170 1.25341 A79 1.54733 -0.00382 0.00000 -0.00882 -0.00883 1.53850 A80 1.40838 0.00167 0.00000 0.02596 0.02592 1.43430 A81 2.11792 -0.00186 0.00000 -0.00405 -0.00431 2.11361 A82 2.11875 -0.00059 0.00000 0.00434 0.00325 2.12200 A83 2.11357 0.00416 0.00000 0.00190 0.00110 2.11467 A84 2.05086 -0.00357 0.00000 -0.00624 -0.00630 2.04456 D1 3.14159 0.00230 0.00000 0.02109 0.02098 -3.12061 D2 0.00000 -0.00371 0.00000 -0.03404 -0.03406 -0.03406 D3 -1.94152 -0.00299 0.00000 -0.03480 -0.03464 -1.97616 D4 -1.48400 -0.00497 0.00000 -0.04839 -0.04775 -1.53175 D5 0.00000 0.00985 0.00000 0.09654 0.09650 0.09650 D6 3.14159 0.00384 0.00000 0.04142 0.04146 -3.10013 D7 1.20007 0.00456 0.00000 0.04065 0.04088 1.24096 D8 1.65759 0.00257 0.00000 0.02706 0.02778 1.68537 D9 -1.25157 0.00447 0.00000 0.04434 0.04393 -1.20764 D10 1.89002 -0.00154 0.00000 -0.01078 -0.01111 1.87892 D11 -0.05150 -0.00082 0.00000 -0.01154 -0.01169 -0.06319 D12 0.40602 -0.00281 0.00000 -0.02514 -0.02479 0.38123 D13 2.50296 -0.00016 0.00000 -0.00071 -0.00083 2.50214 D14 2.97798 0.00104 0.00000 0.00072 0.00078 2.97876 D15 1.74951 0.00171 0.00000 0.02630 0.02630 1.77581 D16 -2.29364 -0.00038 0.00000 0.00921 0.00925 -2.28439 D17 -2.87850 -0.00040 0.00000 -0.01093 -0.01111 -2.88961 D18 -2.40348 0.00081 0.00000 -0.00950 -0.00950 -2.41298 D19 2.65123 0.00148 0.00000 0.01608 0.01602 2.66725 D20 -1.39192 -0.00061 0.00000 -0.00101 -0.00103 -1.39295 D21 2.35546 -0.00019 0.00000 -0.01202 -0.01224 2.34322 D22 2.83048 0.00101 0.00000 -0.01059 -0.01063 2.81985 D23 1.60201 0.00168 0.00000 0.01499 0.01489 1.61689 D24 -2.44114 -0.00041 0.00000 -0.00210 -0.00217 -2.44331 D25 1.73319 0.00093 0.00000 0.02061 0.02062 1.75381 D26 3.14159 -0.00136 0.00000 -0.00186 -0.00152 3.14007 D27 0.00000 -0.00693 0.00000 -0.07087 -0.07077 -0.07077 D28 1.76823 -0.00738 0.00000 -0.05818 -0.05808 1.71016 D29 0.00000 0.00464 0.00000 0.05327 0.05337 0.05337 D30 3.14159 -0.00092 0.00000 -0.01574 -0.01588 3.12571 D31 -1.37336 -0.00138 0.00000 -0.00305 -0.00319 -1.37655 D32 2.19175 0.00127 0.00000 0.03316 0.03337 2.22512 D33 -0.94984 -0.00430 0.00000 -0.03585 -0.03588 -0.98572 D34 0.81839 -0.00475 0.00000 -0.02316 -0.02319 0.79520 D35 1.92063 0.00253 0.00000 0.02893 0.02959 1.95022 D36 -1.22096 -0.00303 0.00000 -0.04008 -0.03966 -1.26062 D37 0.54727 -0.00349 0.00000 -0.02739 -0.02697 0.52030 D38 2.64850 0.00152 0.00000 0.01649 0.01642 2.66492 D39 1.59329 0.00186 0.00000 0.01636 0.01625 1.60954 D40 1.74038 0.00189 0.00000 0.02769 0.02768 1.76806 D41 -1.39027 -0.00068 0.00000 -0.00160 -0.00163 -1.39189 D42 -2.44548 -0.00034 0.00000 -0.00173 -0.00179 -2.44727 D43 -2.29839 -0.00031 0.00000 0.00960 0.00964 -2.28875 D44 -2.87699 -0.00047 0.00000 -0.01146 -0.01161 -2.88860 D45 2.35098 -0.00013 0.00000 -0.01159 -0.01178 2.33920 D46 2.49807 -0.00010 0.00000 -0.00026 -0.00035 2.49772 D47 -2.39849 0.00064 0.00000 -0.01072 -0.01068 -2.40917 D48 2.82949 0.00097 0.00000 -0.01085 -0.01085 2.81864 D49 2.97658 0.00100 0.00000 0.00049 0.00058 2.97716 D50 1.26109 -0.00049 0.00000 -0.02577 -0.02553 1.23556 D51 -2.43392 -0.00083 0.00000 -0.00554 -0.00542 -2.43934 D52 2.40769 0.00140 0.00000 0.00086 0.00094 2.40862 D53 2.81742 0.00075 0.00000 0.00906 0.00925 2.82667 D54 -1.40438 -0.00233 0.00000 -0.01927 -0.01925 -1.42363 D55 -2.84596 -0.00010 0.00000 -0.01287 -0.01289 -2.85885 D56 -2.43622 -0.00075 0.00000 -0.00467 -0.00458 -2.44080 D57 -2.84843 -0.00015 0.00000 -0.01312 -0.01313 -2.86156 D58 1.99318 0.00207 0.00000 -0.00671 -0.00677 1.98640 D59 2.40291 0.00143 0.00000 0.00149 0.00155 2.40445 D60 -2.57866 -0.00069 0.00000 -0.00381 -0.00412 -2.58278 D61 -1.60062 0.00097 0.00000 0.00410 0.00383 -1.59679 D62 -2.33744 -0.00135 0.00000 -0.00681 -0.00709 -2.34453 D63 1.54741 -0.00110 0.00000 -0.00622 -0.00630 1.54111 D64 2.52545 0.00056 0.00000 0.00169 0.00165 2.52710 D65 1.78863 -0.00176 0.00000 -0.00922 -0.00927 1.77936 D66 -2.77978 -0.00192 0.00000 -0.01144 -0.01187 -2.79165 D67 -1.80174 -0.00026 0.00000 -0.00352 -0.00392 -1.80566 D68 -2.53856 -0.00258 0.00000 -0.01444 -0.01484 -2.55340 D69 3.05567 -0.00202 0.00000 -0.01135 -0.01182 3.04384 D70 -2.24948 -0.00036 0.00000 -0.00344 -0.00388 -2.25336 D71 -2.98630 -0.00268 0.00000 -0.01435 -0.01479 -3.00110 D72 -2.53503 -0.00262 0.00000 -0.01468 -0.01511 -2.55014 D73 -2.98564 -0.00266 0.00000 -0.01416 -0.01462 -3.00027 D74 -2.33464 -0.00138 0.00000 -0.00716 -0.00745 -2.34209 D75 1.78676 -0.00175 0.00000 -0.00898 -0.00904 1.77771 D76 -2.77793 -0.00195 0.00000 -0.01176 -0.01218 -2.79011 D77 3.05464 -0.00199 0.00000 -0.01124 -0.01170 3.04295 D78 -2.57754 -0.00072 0.00000 -0.00425 -0.00452 -2.58207 D79 1.54386 -0.00108 0.00000 -0.00607 -0.00612 1.53774 D80 -1.79514 -0.00039 0.00000 -0.00445 -0.00486 -1.80000 D81 -2.24575 -0.00043 0.00000 -0.00394 -0.00438 -2.25013 D82 -1.59475 0.00084 0.00000 0.00306 0.00280 -1.59196 D83 2.52665 0.00047 0.00000 0.00124 0.00120 2.52785 D84 2.18776 -0.00011 0.00000 0.01150 0.01117 2.19893 D85 0.77572 0.00147 0.00000 -0.00567 -0.00533 0.77039 D86 -0.04868 -0.00089 0.00000 -0.01174 -0.01190 -0.06058 D87 0.40638 -0.00282 0.00000 -0.02494 -0.02461 0.38176 D88 -1.23950 0.00433 0.00000 0.04282 0.04238 -1.19711 D89 1.90210 -0.00171 0.00000 -0.01210 -0.01244 1.88965 D90 -1.95078 -0.00289 0.00000 -0.03358 -0.03343 -1.98421 D91 -1.49572 -0.00483 0.00000 -0.04679 -0.04614 -1.54186 D92 -3.14159 0.00232 0.00000 0.02097 0.02086 -3.12074 D93 0.00000 -0.00371 0.00000 -0.03395 -0.03397 -0.03397 D94 1.19082 0.00472 0.00000 0.04173 0.04198 1.23279 D95 1.64587 0.00278 0.00000 0.02852 0.02927 1.67514 D96 0.00000 0.00993 0.00000 0.09628 0.09626 0.09626 D97 3.14159 0.00390 0.00000 0.04136 0.04144 -3.10016 D98 0.81936 -0.00470 0.00000 -0.02306 -0.02313 0.79622 D99 2.19069 0.00132 0.00000 0.03386 0.03404 2.22473 D100 -0.95090 -0.00416 0.00000 -0.03493 -0.03498 -0.98588 D101 0.54529 -0.00336 0.00000 -0.02679 -0.02644 0.51885 D102 1.91663 0.00267 0.00000 0.03013 0.03074 1.94736 D103 -1.22497 -0.00282 0.00000 -0.03866 -0.03828 -1.26325 D104 1.77026 -0.00744 0.00000 -0.05885 -0.05876 1.71150 D105 -3.14159 -0.00142 0.00000 -0.00193 -0.00158 3.14001 D106 0.00000 -0.00690 0.00000 -0.07072 -0.07060 -0.07060 D107 -1.37133 -0.00141 0.00000 -0.00393 -0.00409 -1.37542 D108 0.00000 0.00461 0.00000 0.05299 0.05309 0.05309 D109 3.14159 -0.00087 0.00000 -0.01581 -0.01593 3.12566 Item Value Threshold Converged? Maximum Force 0.015110 0.000450 NO RMS Force 0.003871 0.000300 NO Maximum Displacement 0.075296 0.001800 NO RMS Displacement 0.013871 0.001200 NO Predicted change in Energy=-1.790356D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174604 0.935125 -0.140287 2 1 0 -0.187843 1.857808 0.405196 3 1 0 -0.204629 0.993226 -1.208120 4 6 0 -0.206672 -0.277368 0.517726 5 6 0 -0.167901 -1.497542 -0.124744 6 1 0 -0.213062 -0.273419 1.593143 7 1 0 -0.193326 -2.419912 0.420261 8 1 0 -0.174416 -1.561346 -1.197125 9 6 0 1.905950 0.939998 -0.519534 10 1 0 1.887330 1.679679 -1.295326 11 1 0 1.920166 1.287442 0.492092 12 6 0 1.996830 -0.402938 -0.823789 13 6 0 2.001338 -1.403475 0.125868 14 1 0 2.016409 -0.690605 -1.859850 15 1 0 2.071978 -2.437013 -0.148174 16 1 0 1.997248 -1.173846 1.175307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071947 0.000000 3 H 1.069834 1.830457 0.000000 4 C 1.379909 2.138222 2.143119 0.000000 5 C 2.432726 3.397000 2.716428 1.379527 0.000000 6 H 2.113490 2.440078 3.074335 1.075444 2.109894 7 H 3.401593 4.277750 3.781701 2.144801 1.071654 8 H 2.710954 3.776007 2.554774 2.142510 1.074297 9 C 2.114842 2.466064 2.220705 2.649728 3.224642 10 H 2.477912 2.688837 2.203432 3.391464 3.960930 11 H 2.216324 2.185537 2.737159 2.640592 3.535059 12 C 2.640590 3.375526 2.635035 2.582798 2.524457 13 C 3.205404 3.937830 3.519942 2.509377 2.185693 14 H 3.224971 4.059996 2.862351 3.281116 2.903955 15 H 4.051977 4.884517 4.251232 3.209320 2.429036 16 H 3.300832 3.815576 3.901947 2.468471 2.546131 6 7 8 9 10 6 H 0.000000 7 H 2.446114 0.000000 8 H 3.073409 1.831237 0.000000 9 C 3.228931 4.071752 3.323217 0.000000 10 H 4.070564 4.907036 3.842483 1.072067 0.000000 11 H 2.863435 4.268077 3.918713 1.069722 1.830243 12 C 3.277493 3.226860 2.489095 1.379967 2.138137 13 C 2.886779 2.436465 2.551301 2.432593 3.396855 14 H 4.131313 3.615568 2.448900 2.113650 2.439999 15 H 3.596490 2.335597 2.629330 3.401423 4.277523 16 H 2.422979 2.630854 3.239555 2.710933 3.776071 11 12 13 14 15 11 H 0.000000 12 C 2.143550 0.000000 13 C 2.716936 1.379472 0.000000 14 H 3.074664 1.075434 2.109855 0.000000 15 H 3.782136 2.144660 1.071584 2.445990 0.000000 16 H 2.555516 2.142589 1.074276 3.073446 1.831060 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092821 1.188750 0.114314 2 1 0 -1.905003 1.469912 -0.526295 3 1 0 -1.327320 0.943345 1.128874 4 6 0 0.211076 1.229487 -0.335508 5 6 0 1.296481 0.858193 0.430737 6 1 0 0.389313 1.520046 -1.355502 7 1 0 2.295980 0.901900 0.046636 8 1 0 1.178683 0.572685 1.459680 9 6 0 -1.353016 -0.897718 -0.112641 10 1 0 -2.208137 -0.984942 0.528052 11 1 0 -1.524531 -0.597330 -1.124893 12 6 0 -0.094844 -1.246051 0.334546 13 6 0 1.046913 -1.134646 -0.431562 14 1 0 0.010775 -1.577099 1.352293 15 1 0 2.008420 -1.413923 -0.049725 16 1 0 0.999082 -0.822690 -1.458434 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4660123 4.2245723 2.5823821 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 233.7070765231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.571053722 A.U. after 13 cycles Convg = 0.1933D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024443341 -0.010575967 -0.002529004 2 1 -0.008001035 0.000264523 -0.001142384 3 1 -0.023835290 0.000707935 0.001186214 4 6 -0.070712550 0.001937476 0.003068471 5 6 0.026642558 0.012257069 0.020023299 6 1 -0.000370799 -0.000085168 -0.000095954 7 1 -0.010590729 -0.000123789 0.000115408 8 1 -0.007752813 -0.001283812 0.003052057 9 6 -0.024541421 -0.011541019 0.005455147 10 1 0.007260793 0.000893526 0.001057973 11 1 0.024098599 0.001372471 -0.001304258 12 6 0.070241324 0.003467419 -0.003546411 13 6 -0.026322697 0.004315238 -0.022677729 14 1 0.000278261 -0.000020723 0.000086524 15 1 0.010940614 0.000256322 -0.000087168 16 1 0.008221845 -0.001841502 -0.002662185 ------------------------------------------------------------------- Cartesian Forces: Max 0.070712550 RMS 0.018025069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011985460 RMS 0.002752234 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02796 0.00277 0.00546 0.00632 0.00820 Eigenvalues --- 0.00830 0.00962 0.01057 0.01226 0.01234 Eigenvalues --- 0.01253 0.01269 0.01278 0.01322 0.01518 Eigenvalues --- 0.01599 0.01692 0.01956 0.02223 0.02800 Eigenvalues --- 0.03208 0.03493 0.03732 0.04576 0.05662 Eigenvalues --- 0.06252 0.06548 0.07904 0.18619 0.21979 Eigenvalues --- 0.24495 0.26158 0.26538 0.27773 0.28265 Eigenvalues --- 0.29013 0.31086 0.31178 0.32896 0.33653 Eigenvalues --- 0.39035 0.39095 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R8 R26 1 -0.29185 0.28893 -0.20051 -0.19583 0.16880 R23 R24 R22 D7 D94 1 0.16623 0.16256 0.15895 0.13813 0.13673 RFO step: Lambda0=1.240129768D-05 Lambda=-2.97491875D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.01356751 RMS(Int)= 0.00044082 Iteration 2 RMS(Cart)= 0.00024965 RMS(Int)= 0.00033970 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00033970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02569 -0.00091 0.00000 0.00041 0.00046 2.02615 R2 2.02169 -0.00253 0.00000 -0.00352 -0.00335 2.01835 R3 2.60765 -0.00607 0.00000 -0.00599 -0.00607 2.60158 R4 3.99647 0.00125 0.00000 -0.00840 -0.00833 3.98814 R5 4.68257 0.00208 0.00000 0.01336 0.01347 4.69605 R6 4.18825 0.00481 0.00000 0.05736 0.05709 4.24534 R7 4.98999 0.00272 0.00000 0.04437 0.04402 5.03401 R8 4.66018 0.00240 0.00000 0.01734 0.01745 4.67763 R9 4.19652 0.00474 0.00000 0.05738 0.05709 4.25361 R10 4.97949 0.00610 0.00000 0.08620 0.08635 5.06584 R11 2.60693 -0.00743 0.00000 -0.00685 -0.00636 2.60057 R12 2.03229 -0.00009 0.00000 -0.00025 -0.00025 2.03205 R13 5.00726 0.00223 0.00000 0.03989 0.03957 5.04683 R14 4.99000 0.00570 0.00000 0.08180 0.08196 5.07195 R15 4.88078 0.01199 0.00000 0.12336 0.12324 5.00402 R16 4.74204 0.00433 0.00000 0.05451 0.05465 4.79668 R17 4.66473 0.00401 0.00000 0.05076 0.05128 4.71601 R18 2.02513 -0.00107 0.00000 -0.00009 -0.00005 2.02508 R19 2.03013 0.00069 0.00000 -0.00009 -0.00014 2.02999 R20 4.77053 0.00384 0.00000 0.04879 0.04893 4.81946 R21 4.13036 -0.00045 0.00000 -0.03570 -0.03555 4.09481 R22 4.59021 0.00396 0.00000 0.02896 0.02848 4.61869 R23 4.81149 -0.00357 0.00000 -0.04231 -0.04253 4.76896 R24 4.60425 0.00374 0.00000 0.02550 0.02500 4.62926 R25 4.70371 0.00348 0.00000 0.04449 0.04503 4.74873 R26 4.82126 -0.00354 0.00000 -0.04311 -0.04328 4.77798 R27 2.02591 -0.00082 0.00000 0.00050 0.00055 2.02646 R28 2.02148 -0.00256 0.00000 -0.00361 -0.00340 2.01809 R29 2.60776 -0.00610 0.00000 -0.00594 -0.00596 2.60180 R30 2.60682 -0.00745 0.00000 -0.00683 -0.00640 2.60042 R31 2.03228 -0.00007 0.00000 -0.00027 -0.00027 2.03201 R32 2.02500 -0.00110 0.00000 -0.00016 -0.00013 2.02487 R33 2.03009 0.00067 0.00000 -0.00013 -0.00023 2.02986 A1 2.04972 -0.00088 0.00000 -0.00083 -0.00169 2.04803 A2 2.10992 -0.00164 0.00000 -0.00700 -0.00790 2.10201 A3 1.55964 0.00106 0.00000 0.00758 0.00778 1.56742 A4 1.29704 0.00147 0.00000 0.02182 0.02192 1.31896 A5 2.18713 -0.00058 0.00000 0.00896 0.00888 2.19601 A6 2.12120 0.00210 0.00000 0.00244 0.00110 2.12230 A7 1.09480 0.00224 0.00000 0.03822 0.03824 1.13304 A8 1.87831 0.00095 0.00000 0.03129 0.03114 1.90945 A9 2.10091 0.00205 0.00000 0.02460 0.02461 2.12552 A10 0.79364 -0.00152 0.00000 -0.00634 -0.00648 0.78716 A11 0.85968 -0.00231 0.00000 -0.00891 -0.00907 0.85061 A12 0.89845 -0.00201 0.00000 -0.01149 -0.01163 0.88683 A13 2.15849 -0.00200 0.00000 -0.00954 -0.01076 2.14773 A14 2.06434 0.00111 0.00000 0.00574 0.00578 2.07012 A15 1.87486 -0.00475 0.00000 -0.03420 -0.03429 1.84058 A16 2.01019 -0.00380 0.00000 -0.03233 -0.03267 1.97752 A17 2.05909 0.00066 0.00000 0.00123 0.00108 2.06017 A18 1.77383 -0.00365 0.00000 -0.02893 -0.02913 1.74470 A19 2.09092 -0.00472 0.00000 -0.04437 -0.04453 2.04639 A20 1.97632 0.00013 0.00000 0.00286 0.00280 1.97912 A21 1.58311 0.00089 0.00000 0.00543 0.00556 1.58867 A22 2.12309 -0.00045 0.00000 0.00108 0.00112 2.12421 A23 1.73456 0.00185 0.00000 0.01773 0.01771 1.75227 A24 1.30804 0.00199 0.00000 0.02273 0.02271 1.33075 A25 0.98063 -0.00407 0.00000 -0.01557 -0.01563 0.96500 A26 1.11440 -0.00355 0.00000 -0.01922 -0.01939 1.09501 A27 0.84546 -0.00275 0.00000 -0.01960 -0.01951 0.82595 A28 1.11041 -0.00408 0.00000 -0.02209 -0.02193 1.08848 A29 1.04567 -0.00343 0.00000 -0.02322 -0.02321 1.02246 A30 0.87499 -0.00258 0.00000 -0.02000 -0.01992 0.85507 A31 2.12206 -0.00024 0.00000 0.00262 0.00133 2.12338 A32 2.11443 0.00181 0.00000 -0.00274 -0.00365 2.11078 A33 1.95250 0.00293 0.00000 0.03578 0.03600 1.98849 A34 2.04474 -0.00186 0.00000 -0.00425 -0.00449 2.04024 A35 2.13456 0.00021 0.00000 0.02484 0.02453 2.15908 A36 1.25970 0.00276 0.00000 0.03306 0.03290 1.29260 A37 1.44035 0.00158 0.00000 0.02635 0.02637 1.46672 A38 1.54379 -0.00217 0.00000 -0.00610 -0.00603 1.53776 A39 2.12045 -0.00118 0.00000 -0.00158 -0.00173 2.11872 A40 0.89477 -0.00268 0.00000 -0.00895 -0.00908 0.88569 A41 0.87248 -0.00094 0.00000 -0.00263 -0.00298 0.86950 A42 0.75240 -0.00049 0.00000 0.00096 0.00080 0.75320 A43 0.79598 -0.00157 0.00000 -0.00686 -0.00701 0.78897 A44 0.85960 -0.00228 0.00000 -0.00875 -0.00892 0.85068 A45 1.57062 0.00089 0.00000 0.00563 0.00583 1.57644 A46 1.08805 0.00232 0.00000 0.03864 0.03865 1.12670 A47 2.09530 0.00222 0.00000 0.02616 0.02615 2.12145 A48 0.89520 -0.00194 0.00000 -0.01092 -0.01108 0.88412 A49 1.31044 0.00126 0.00000 0.01958 0.01969 1.33013 A50 1.87348 0.00100 0.00000 0.03121 0.03106 1.90454 A51 2.19742 -0.00072 0.00000 0.00729 0.00720 2.20462 A52 2.04933 -0.00091 0.00000 -0.00117 -0.00195 2.04738 A53 2.10952 -0.00168 0.00000 -0.00727 -0.00814 2.10138 A54 2.12200 0.00219 0.00000 0.00307 0.00164 2.12364 A55 0.97990 -0.00405 0.00000 -0.01551 -0.01557 0.96432 A56 1.11222 -0.00355 0.00000 -0.01896 -0.01913 1.09309 A57 1.76402 -0.00352 0.00000 -0.02709 -0.02728 1.73674 A58 1.98219 0.00009 0.00000 0.00231 0.00225 1.98444 A59 0.84629 -0.00280 0.00000 -0.02024 -0.02011 0.82617 A60 1.10819 -0.00405 0.00000 -0.02211 -0.02194 1.08626 A61 1.04250 -0.00344 0.00000 -0.02312 -0.02309 1.01941 A62 2.07995 -0.00459 0.00000 -0.04271 -0.04284 2.03711 A63 1.58722 0.00089 0.00000 0.00535 0.00547 1.59269 A64 0.87151 -0.00252 0.00000 -0.01911 -0.01907 0.85244 A65 2.12813 -0.00046 0.00000 0.00093 0.00096 2.12909 A66 1.88015 -0.00488 0.00000 -0.03555 -0.03564 1.84450 A67 1.73797 0.00184 0.00000 0.01762 0.01762 1.75559 A68 2.01366 -0.00395 0.00000 -0.03353 -0.03386 1.97980 A69 1.31491 0.00193 0.00000 0.02195 0.02195 1.33686 A70 2.15829 -0.00204 0.00000 -0.00960 -0.01080 2.14749 A71 2.06453 0.00114 0.00000 0.00579 0.00582 2.07035 A72 2.05912 0.00067 0.00000 0.00125 0.00111 2.06023 A73 0.89664 -0.00271 0.00000 -0.00923 -0.00935 0.88729 A74 0.87416 -0.00100 0.00000 -0.00290 -0.00326 0.87090 A75 2.13030 0.00027 0.00000 0.02612 0.02582 2.15612 A76 0.75053 -0.00045 0.00000 0.00126 0.00112 0.75165 A77 1.96364 0.00278 0.00000 0.03382 0.03403 1.99767 A78 1.25341 0.00285 0.00000 0.03458 0.03444 1.28784 A79 1.53850 -0.00222 0.00000 -0.00572 -0.00565 1.53285 A80 1.43430 0.00172 0.00000 0.02797 0.02799 1.46229 A81 2.11361 -0.00119 0.00000 -0.00100 -0.00116 2.11245 A82 2.12200 -0.00026 0.00000 0.00265 0.00136 2.12336 A83 2.11467 0.00191 0.00000 -0.00283 -0.00375 2.11093 A84 2.04456 -0.00194 0.00000 -0.00417 -0.00440 2.04016 D1 -3.12061 0.00181 0.00000 0.01825 0.01809 -3.10252 D2 -0.03406 -0.00313 0.00000 -0.03810 -0.03811 -0.07217 D3 -1.97616 -0.00274 0.00000 -0.03966 -0.03950 -2.01566 D4 -1.53175 -0.00411 0.00000 -0.05187 -0.05126 -1.58300 D5 0.09650 0.00840 0.00000 0.10470 0.10447 0.20098 D6 -3.10013 0.00346 0.00000 0.04835 0.04827 -3.05186 D7 1.24096 0.00385 0.00000 0.04680 0.04688 1.28784 D8 1.68537 0.00249 0.00000 0.03459 0.03513 1.72049 D9 -1.20764 0.00369 0.00000 0.04403 0.04359 -1.16405 D10 1.87892 -0.00125 0.00000 -0.01233 -0.01261 1.86630 D11 -0.06319 -0.00086 0.00000 -0.01388 -0.01400 -0.07718 D12 0.38123 -0.00223 0.00000 -0.02609 -0.02576 0.35547 D13 2.50214 -0.00016 0.00000 -0.00026 -0.00036 2.50178 D14 2.97876 0.00050 0.00000 0.00052 0.00058 2.97934 D15 1.77581 0.00178 0.00000 0.02947 0.02950 1.80531 D16 -2.28439 0.00020 0.00000 0.01343 0.01346 -2.27093 D17 -2.88961 -0.00068 0.00000 -0.01387 -0.01400 -2.90361 D18 -2.41298 -0.00002 0.00000 -0.01308 -0.01307 -2.42605 D19 2.66725 0.00125 0.00000 0.01586 0.01586 2.68311 D20 -1.39295 -0.00032 0.00000 -0.00017 -0.00018 -1.39314 D21 2.34322 -0.00063 0.00000 -0.01503 -0.01516 2.32806 D22 2.81985 0.00003 0.00000 -0.01424 -0.01423 2.80562 D23 1.61689 0.00130 0.00000 0.01470 0.01470 1.63159 D24 -2.44331 -0.00028 0.00000 -0.00133 -0.00134 -2.44465 D25 1.75381 0.00126 0.00000 0.02358 0.02360 1.77741 D26 3.14007 -0.00077 0.00000 0.00099 0.00132 3.14139 D27 -0.07077 -0.00594 0.00000 -0.07609 -0.07585 -0.14662 D28 1.71016 -0.00570 0.00000 -0.06024 -0.06017 1.64999 D29 0.05337 0.00414 0.00000 0.05705 0.05708 0.11045 D30 3.12571 -0.00103 0.00000 -0.02003 -0.02009 3.10563 D31 -1.37655 -0.00079 0.00000 -0.00418 -0.00441 -1.38096 D32 2.22512 0.00184 0.00000 0.03877 0.03888 2.26400 D33 -0.98572 -0.00333 0.00000 -0.03831 -0.03829 -1.02401 D34 0.79520 -0.00309 0.00000 -0.02246 -0.02261 0.77259 D35 1.95022 0.00232 0.00000 0.03201 0.03265 1.98286 D36 -1.26062 -0.00285 0.00000 -0.04507 -0.04452 -1.30514 D37 0.52030 -0.00261 0.00000 -0.02922 -0.02884 0.49146 D38 2.66492 0.00128 0.00000 0.01618 0.01616 2.68108 D39 1.60954 0.00144 0.00000 0.01606 0.01604 1.62558 D40 1.76806 0.00192 0.00000 0.03083 0.03085 1.79891 D41 -1.39189 -0.00038 0.00000 -0.00086 -0.00087 -1.39276 D42 -2.44727 -0.00022 0.00000 -0.00098 -0.00099 -2.44826 D43 -2.28875 0.00025 0.00000 0.01379 0.01382 -2.27494 D44 -2.88860 -0.00073 0.00000 -0.01435 -0.01445 -2.90306 D45 2.33920 -0.00058 0.00000 -0.01447 -0.01457 2.32463 D46 2.49772 -0.00010 0.00000 0.00030 0.00023 2.49795 D47 -2.40917 -0.00014 0.00000 -0.01420 -0.01415 -2.42332 D48 2.81864 0.00001 0.00000 -0.01432 -0.01427 2.80437 D49 2.97716 0.00049 0.00000 0.00045 0.00053 2.97769 D50 1.23556 -0.00122 0.00000 -0.03210 -0.03185 1.20371 D51 -2.43934 -0.00054 0.00000 -0.00518 -0.00505 -2.44439 D52 2.40862 0.00070 0.00000 0.00038 0.00046 2.40908 D53 2.82667 0.00074 0.00000 0.01216 0.01236 2.83903 D54 -1.42363 -0.00175 0.00000 -0.02169 -0.02167 -1.44530 D55 -2.85885 -0.00052 0.00000 -0.01613 -0.01616 -2.87501 D56 -2.44080 -0.00048 0.00000 -0.00435 -0.00425 -2.44505 D57 -2.86156 -0.00055 0.00000 -0.01623 -0.01624 -2.87780 D58 1.98640 0.00069 0.00000 -0.01068 -0.01073 1.97568 D59 2.40445 0.00073 0.00000 0.00110 0.00118 2.40563 D60 -2.58278 -0.00054 0.00000 -0.00536 -0.00573 -2.58851 D61 -1.59679 0.00053 0.00000 0.00191 0.00159 -1.59520 D62 -2.34453 -0.00097 0.00000 -0.00571 -0.00606 -2.35059 D63 1.54111 -0.00076 0.00000 -0.00650 -0.00660 1.53451 D64 2.52710 0.00032 0.00000 0.00077 0.00072 2.52782 D65 1.77936 -0.00118 0.00000 -0.00685 -0.00693 1.77243 D66 -2.79165 -0.00145 0.00000 -0.01328 -0.01368 -2.80533 D67 -1.80566 -0.00038 0.00000 -0.00600 -0.00636 -1.81203 D68 -2.55340 -0.00188 0.00000 -0.01363 -0.01401 -2.56741 D69 3.04384 -0.00150 0.00000 -0.01376 -0.01417 3.02968 D70 -2.25336 -0.00042 0.00000 -0.00649 -0.00685 -2.26021 D71 -3.00110 -0.00192 0.00000 -0.01412 -0.01450 -3.01559 D72 -2.55014 -0.00191 0.00000 -0.01390 -0.01432 -2.56445 D73 -3.00027 -0.00192 0.00000 -0.01392 -0.01433 -3.01459 D74 -2.34209 -0.00100 0.00000 -0.00608 -0.00645 -2.34854 D75 1.77771 -0.00117 0.00000 -0.00653 -0.00662 1.77109 D76 -2.79011 -0.00148 0.00000 -0.01361 -0.01401 -2.80412 D77 3.04295 -0.00148 0.00000 -0.01364 -0.01402 3.02893 D78 -2.58207 -0.00057 0.00000 -0.00579 -0.00614 -2.58820 D79 1.53774 -0.00073 0.00000 -0.00624 -0.00631 1.53143 D80 -1.80000 -0.00048 0.00000 -0.00696 -0.00732 -1.80732 D81 -2.25013 -0.00048 0.00000 -0.00698 -0.00734 -2.25747 D82 -1.59196 0.00043 0.00000 0.00086 0.00055 -1.59141 D83 2.52785 0.00026 0.00000 0.00041 0.00037 2.52822 D84 2.19893 0.00030 0.00000 0.01025 0.00992 2.20884 D85 0.77039 0.00059 0.00000 -0.00613 -0.00578 0.76461 D86 -0.06058 -0.00091 0.00000 -0.01404 -0.01418 -0.07476 D87 0.38176 -0.00223 0.00000 -0.02586 -0.02554 0.35623 D88 -1.19711 0.00356 0.00000 0.04241 0.04196 -1.15515 D89 1.88965 -0.00139 0.00000 -0.01364 -0.01393 1.87572 D90 -1.98421 -0.00265 0.00000 -0.03826 -0.03812 -2.02232 D91 -1.54186 -0.00398 0.00000 -0.05008 -0.04947 -1.59133 D92 -3.12074 0.00181 0.00000 0.01818 0.01803 -3.10271 D93 -0.03397 -0.00313 0.00000 -0.03786 -0.03787 -0.07184 D94 1.23279 0.00398 0.00000 0.04794 0.04802 1.28082 D95 1.67514 0.00265 0.00000 0.03612 0.03667 1.71181 D96 0.09626 0.00844 0.00000 0.10438 0.10417 0.20043 D97 -3.10016 0.00350 0.00000 0.04834 0.04827 -3.05188 D98 0.79622 -0.00307 0.00000 -0.02258 -0.02278 0.77344 D99 2.22473 0.00188 0.00000 0.03947 0.03955 2.26428 D100 -0.98588 -0.00323 0.00000 -0.03753 -0.03753 -1.02341 D101 0.51885 -0.00254 0.00000 -0.02886 -0.02855 0.49030 D102 1.94736 0.00241 0.00000 0.03318 0.03378 1.98114 D103 -1.26325 -0.00270 0.00000 -0.04382 -0.04330 -1.30655 D104 1.71150 -0.00576 0.00000 -0.06096 -0.06090 1.65060 D105 3.14001 -0.00081 0.00000 0.00108 0.00143 3.14144 D106 -0.07060 -0.00592 0.00000 -0.07592 -0.07565 -0.14625 D107 -1.37542 -0.00085 0.00000 -0.00521 -0.00546 -1.38088 D108 0.05309 0.00411 0.00000 0.05683 0.05687 0.10996 D109 3.12566 -0.00101 0.00000 -0.02017 -0.02020 3.10546 Item Value Threshold Converged? Maximum Force 0.011985 0.000450 NO RMS Force 0.002752 0.000300 NO Maximum Displacement 0.073738 0.001800 NO RMS Displacement 0.013622 0.001200 NO Predicted change in Energy=-1.454082D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.173103 0.929020 -0.141198 2 1 0 -0.203023 1.854245 0.399781 3 1 0 -0.238504 0.980972 -1.205991 4 6 0 -0.238637 -0.272431 0.527764 5 6 0 -0.159911 -1.490613 -0.107578 6 1 0 -0.252083 -0.263036 1.602952 7 1 0 -0.213315 -2.412812 0.435635 8 1 0 -0.176400 -1.556440 -1.179655 9 6 0 1.903680 0.932706 -0.516549 10 1 0 1.900400 1.676781 -1.288749 11 1 0 1.953851 1.275303 0.493686 12 6 0 2.028326 -0.401031 -0.834704 13 6 0 1.994517 -1.403476 0.107405 14 1 0 2.054238 -0.682889 -1.872074 15 1 0 2.093638 -2.434999 -0.165147 16 1 0 2.001123 -1.175485 1.157066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072191 0.000000 3 H 1.068064 1.828214 0.000000 4 C 1.376695 2.130821 2.139375 0.000000 5 C 2.419903 3.383392 2.705812 1.376163 0.000000 6 H 2.114071 2.435756 3.072117 1.075313 2.107452 7 H 3.391488 4.267219 3.770058 2.142512 1.071627 8 H 2.693681 3.758736 2.538309 2.137249 1.074222 9 C 2.110433 2.475296 2.250914 2.670668 3.209072 10 H 2.485042 2.703149 2.250758 3.416815 3.958842 11 H 2.246536 2.235196 2.789616 2.683961 3.532676 12 C 2.663884 3.404283 2.680728 2.648014 2.550349 13 C 3.193887 3.940483 3.520935 2.538295 2.166880 14 H 3.248881 4.085780 2.910114 3.344395 2.944201 15 H 4.056515 4.898102 4.265102 3.255201 2.444107 16 H 3.292672 3.822434 3.905160 2.495606 2.523628 6 7 8 9 10 6 H 0.000000 7 H 2.446562 0.000000 8 H 3.069450 1.828632 0.000000 9 C 3.251061 4.071954 3.310935 0.000000 10 H 4.093655 4.915898 3.844310 1.072358 0.000000 11 H 2.909142 4.278103 3.918776 1.067925 1.827872 12 C 3.340879 3.268941 2.512921 1.376813 2.130687 13 C 2.929927 2.449697 2.528398 2.419776 3.383206 14 H 4.191801 3.668780 2.493648 2.114300 2.435565 15 H 3.653218 2.384001 2.637074 3.391313 4.266914 16 H 2.471500 2.637266 3.216674 2.693502 3.758667 11 12 13 14 15 11 H 0.000000 12 C 2.140155 0.000000 13 C 2.706792 1.376084 0.000000 14 H 3.072688 1.075291 2.107403 0.000000 15 H 3.770934 2.142335 1.071517 2.446435 0.000000 16 H 2.539423 2.137210 1.074156 3.069391 1.828436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.852031 1.364038 0.125373 2 1 0 -1.596146 1.809881 -0.504795 3 1 0 -1.114641 1.187891 1.145553 4 6 0 0.439465 1.206379 -0.324596 5 6 0 1.425489 0.601448 0.420817 6 1 0 0.667527 1.476720 -1.340077 7 1 0 2.424077 0.490339 0.048178 8 1 0 1.259044 0.341680 1.449783 9 6 0 -1.485950 -0.633448 -0.123884 10 1 0 -2.351866 -0.580366 0.506451 11 1 0 -1.601908 -0.332567 -1.141964 12 6 0 -0.334642 -1.241586 0.323636 13 6 0 0.820740 -1.301248 -0.421440 14 1 0 -0.301762 -1.599824 1.336965 15 1 0 1.704703 -1.780370 -0.051035 16 1 0 0.832549 -0.986880 -1.448497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5120140 4.1586947 2.5616313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 233.4191058282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.585563403 A.U. after 15 cycles Convg = 0.1763D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.021645158 -0.005807508 -0.001813583 2 1 -0.006725120 0.000790573 -0.001670947 3 1 -0.020133659 0.000672694 -0.000046454 4 6 -0.055929157 0.001551155 0.002851473 5 6 0.024524449 0.006550513 0.015667739 6 1 -0.000461926 0.000273252 -0.000042481 7 1 -0.008932722 -0.000247886 0.000135279 8 1 -0.006896002 -0.001348522 0.002834590 9 6 -0.021817308 -0.006831300 0.003311404 10 1 0.006087213 0.001470005 0.001441806 11 1 0.020382121 0.001476560 -0.000086793 12 6 0.055523903 0.002746088 -0.003189291 13 6 -0.024200052 0.000183022 -0.016863563 14 1 0.000374390 0.000327102 -0.000058923 15 1 0.009245479 0.000041640 -0.000075125 16 1 0.007313234 -0.001847388 -0.002395128 ------------------------------------------------------------------- Cartesian Forces: Max 0.055929157 RMS 0.014604215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009190246 RMS 0.002062203 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02791 0.00284 0.00608 0.00632 0.00828 Eigenvalues --- 0.00832 0.00966 0.01057 0.01226 0.01233 Eigenvalues --- 0.01252 0.01265 0.01274 0.01329 0.01515 Eigenvalues --- 0.01584 0.01689 0.01948 0.02221 0.02745 Eigenvalues --- 0.03197 0.03487 0.03723 0.04575 0.05637 Eigenvalues --- 0.06228 0.06509 0.07857 0.18579 0.21959 Eigenvalues --- 0.24468 0.26143 0.26521 0.27698 0.28248 Eigenvalues --- 0.28981 0.31062 0.31147 0.32847 0.33637 Eigenvalues --- 0.39034 0.39093 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R8 R26 1 -0.29351 0.29018 -0.20085 -0.19621 0.16875 R23 R24 R22 D7 D94 1 0.16635 0.16405 0.16043 0.13742 0.13620 RFO step: Lambda0=5.054669501D-06 Lambda=-2.32076964D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.565 Iteration 1 RMS(Cart)= 0.01368001 RMS(Int)= 0.00046473 Iteration 2 RMS(Cart)= 0.00026029 RMS(Int)= 0.00036362 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00036362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02615 -0.00040 0.00000 0.00109 0.00120 2.02735 R2 2.01835 -0.00124 0.00000 -0.00058 -0.00031 2.01803 R3 2.60158 -0.00263 0.00000 0.00043 0.00038 2.60195 R4 3.98814 0.00038 0.00000 -0.01637 -0.01644 3.97170 R5 4.69605 0.00139 0.00000 0.00861 0.00861 4.70466 R6 4.24534 0.00381 0.00000 0.05849 0.05831 4.30365 R7 5.03401 0.00274 0.00000 0.03977 0.03934 5.07335 R8 4.67763 0.00167 0.00000 0.01271 0.01272 4.69035 R9 4.25361 0.00378 0.00000 0.05818 0.05798 4.31159 R10 5.06584 0.00552 0.00000 0.08830 0.08857 5.15441 R11 2.60057 -0.00361 0.00000 -0.00056 -0.00003 2.60055 R12 2.03205 -0.00003 0.00000 -0.00012 -0.00012 2.03193 R13 5.04683 0.00238 0.00000 0.03566 0.03525 5.08209 R14 5.07195 0.00521 0.00000 0.08436 0.08465 5.15660 R15 5.00402 0.00919 0.00000 0.11623 0.11616 5.12018 R16 4.79668 0.00377 0.00000 0.05132 0.05132 4.84800 R17 4.71601 0.00351 0.00000 0.05515 0.05568 4.77170 R18 2.02508 -0.00046 0.00000 0.00076 0.00087 2.02595 R19 2.02999 0.00037 0.00000 -0.00026 -0.00028 2.02971 R20 4.81946 0.00338 0.00000 0.04572 0.04572 4.86518 R21 4.09481 -0.00101 0.00000 -0.04363 -0.04360 4.05121 R22 4.61869 0.00274 0.00000 0.02421 0.02375 4.64244 R23 4.76896 -0.00281 0.00000 -0.04449 -0.04469 4.72428 R24 4.62926 0.00253 0.00000 0.02072 0.02025 4.64950 R25 4.74873 0.00308 0.00000 0.04884 0.04939 4.79812 R26 4.77798 -0.00282 0.00000 -0.04546 -0.04562 4.73236 R27 2.02646 -0.00035 0.00000 0.00110 0.00121 2.02767 R28 2.01809 -0.00127 0.00000 -0.00059 -0.00030 2.01779 R29 2.60180 -0.00267 0.00000 0.00039 0.00039 2.60219 R30 2.60042 -0.00359 0.00000 -0.00045 0.00001 2.60043 R31 2.03201 -0.00002 0.00000 -0.00013 -0.00013 2.03188 R32 2.02487 -0.00048 0.00000 0.00075 0.00085 2.02572 R33 2.02986 0.00037 0.00000 -0.00028 -0.00035 2.02951 A1 2.04803 -0.00056 0.00000 -0.00337 -0.00440 2.04363 A2 2.10201 -0.00101 0.00000 -0.00610 -0.00710 2.09492 A3 1.56742 0.00070 0.00000 0.00677 0.00702 1.57444 A4 1.31896 0.00134 0.00000 0.02420 0.02435 1.34331 A5 2.19601 0.00003 0.00000 0.01229 0.01218 2.20819 A6 2.12230 0.00082 0.00000 -0.00297 -0.00453 2.11776 A7 1.13304 0.00214 0.00000 0.04319 0.04330 1.17633 A8 1.90945 0.00132 0.00000 0.03642 0.03632 1.94577 A9 2.12552 0.00167 0.00000 0.02512 0.02510 2.15062 A10 0.78716 -0.00090 0.00000 -0.00570 -0.00587 0.78129 A11 0.85061 -0.00128 0.00000 -0.00630 -0.00648 0.84414 A12 0.88683 -0.00125 0.00000 -0.01015 -0.01035 0.87648 A13 2.14773 -0.00132 0.00000 -0.00949 -0.01072 2.13701 A14 2.07012 0.00065 0.00000 0.00394 0.00397 2.07409 A15 1.84058 -0.00322 0.00000 -0.03231 -0.03241 1.80817 A16 1.97752 -0.00275 0.00000 -0.03109 -0.03143 1.94610 A17 2.06017 0.00029 0.00000 0.00035 0.00024 2.06041 A18 1.74470 -0.00251 0.00000 -0.02674 -0.02697 1.71773 A19 2.04639 -0.00344 0.00000 -0.04314 -0.04340 2.00299 A20 1.97912 0.00013 0.00000 0.00227 0.00221 1.98133 A21 1.58867 0.00059 0.00000 0.00415 0.00434 1.59301 A22 2.12421 -0.00017 0.00000 0.00212 0.00210 2.12631 A23 1.75227 0.00137 0.00000 0.01856 0.01853 1.77080 A24 1.33075 0.00158 0.00000 0.02340 0.02336 1.35410 A25 0.96500 -0.00229 0.00000 -0.01181 -0.01191 0.95309 A26 1.09501 -0.00217 0.00000 -0.01629 -0.01647 1.07854 A27 0.82595 -0.00179 0.00000 -0.01801 -0.01800 0.80794 A28 1.08848 -0.00245 0.00000 -0.01892 -0.01885 1.06963 A29 1.02246 -0.00219 0.00000 -0.02097 -0.02100 1.00146 A30 0.85507 -0.00176 0.00000 -0.01851 -0.01845 0.83663 A31 2.12338 -0.00014 0.00000 0.00021 -0.00123 2.12215 A32 2.11078 0.00065 0.00000 -0.00549 -0.00649 2.10429 A33 1.98849 0.00246 0.00000 0.03749 0.03762 2.02611 A34 2.04024 -0.00105 0.00000 -0.00473 -0.00517 2.03508 A35 2.15908 0.00072 0.00000 0.02831 0.02804 2.18712 A36 1.29260 0.00216 0.00000 0.03527 0.03516 1.32776 A37 1.46672 0.00146 0.00000 0.02681 0.02690 1.49362 A38 1.53776 -0.00124 0.00000 -0.00454 -0.00440 1.53336 A39 2.11872 -0.00067 0.00000 0.00147 0.00139 2.12011 A40 0.88569 -0.00152 0.00000 -0.00711 -0.00727 0.87842 A41 0.86950 -0.00057 0.00000 -0.00196 -0.00232 0.86718 A42 0.75320 -0.00023 0.00000 0.00129 0.00111 0.75431 A43 0.78897 -0.00094 0.00000 -0.00622 -0.00640 0.78257 A44 0.85068 -0.00126 0.00000 -0.00618 -0.00636 0.84431 A45 1.57644 0.00056 0.00000 0.00476 0.00501 1.58145 A46 1.12670 0.00220 0.00000 0.04376 0.04388 1.17058 A47 2.12145 0.00181 0.00000 0.02658 0.02654 2.14799 A48 0.88412 -0.00119 0.00000 -0.00957 -0.00977 0.87435 A49 1.33013 0.00117 0.00000 0.02189 0.02204 1.35217 A50 1.90454 0.00135 0.00000 0.03649 0.03640 1.94094 A51 2.20462 -0.00008 0.00000 0.01056 0.01044 2.21506 A52 2.04738 -0.00058 0.00000 -0.00355 -0.00450 2.04288 A53 2.10138 -0.00104 0.00000 -0.00621 -0.00717 2.09421 A54 2.12364 0.00087 0.00000 -0.00262 -0.00428 2.11936 A55 0.96432 -0.00228 0.00000 -0.01176 -0.01186 0.95246 A56 1.09309 -0.00216 0.00000 -0.01600 -0.01617 1.07692 A57 1.73674 -0.00239 0.00000 -0.02486 -0.02508 1.71166 A58 1.98444 0.00009 0.00000 0.00163 0.00156 1.98600 A59 0.82617 -0.00181 0.00000 -0.01846 -0.01842 0.80775 A60 1.08626 -0.00243 0.00000 -0.01884 -0.01876 1.06750 A61 1.01941 -0.00219 0.00000 -0.02071 -0.02072 0.99869 A62 2.03711 -0.00332 0.00000 -0.04136 -0.04159 1.99553 A63 1.59269 0.00058 0.00000 0.00396 0.00415 1.59684 A64 0.85244 -0.00172 0.00000 -0.01773 -0.01770 0.83475 A65 2.12909 -0.00018 0.00000 0.00187 0.00184 2.13093 A66 1.84450 -0.00332 0.00000 -0.03360 -0.03370 1.81080 A67 1.75559 0.00137 0.00000 0.01843 0.01841 1.77400 A68 1.97980 -0.00286 0.00000 -0.03215 -0.03248 1.94732 A69 1.33686 0.00153 0.00000 0.02263 0.02260 1.35946 A70 2.14749 -0.00134 0.00000 -0.00944 -0.01065 2.13684 A71 2.07035 0.00067 0.00000 0.00390 0.00392 2.07427 A72 2.06023 0.00030 0.00000 0.00039 0.00028 2.06051 A73 0.88729 -0.00154 0.00000 -0.00742 -0.00758 0.87971 A74 0.87090 -0.00061 0.00000 -0.00224 -0.00260 0.86830 A75 2.15612 0.00078 0.00000 0.02957 0.02931 2.18543 A76 0.75165 -0.00020 0.00000 0.00159 0.00143 0.75308 A77 1.99767 0.00233 0.00000 0.03550 0.03563 2.03329 A78 1.28784 0.00224 0.00000 0.03682 0.03673 1.32457 A79 1.53285 -0.00125 0.00000 -0.00403 -0.00389 1.52896 A80 1.46229 0.00157 0.00000 0.02842 0.02850 1.49079 A81 2.11245 -0.00066 0.00000 0.00215 0.00206 2.11451 A82 2.12336 -0.00015 0.00000 0.00031 -0.00113 2.12223 A83 2.11093 0.00070 0.00000 -0.00575 -0.00675 2.10417 A84 2.04016 -0.00109 0.00000 -0.00454 -0.00498 2.03518 D1 -3.10252 0.00133 0.00000 0.01576 0.01560 -3.08693 D2 -0.07217 -0.00258 0.00000 -0.04008 -0.04007 -0.11224 D3 -2.01566 -0.00240 0.00000 -0.04284 -0.04267 -2.05833 D4 -1.58300 -0.00332 0.00000 -0.05371 -0.05314 -1.63614 D5 0.20098 0.00691 0.00000 0.10827 0.10787 0.30885 D6 -3.05186 0.00299 0.00000 0.05243 0.05221 -2.99966 D7 1.28784 0.00317 0.00000 0.04967 0.04960 1.33744 D8 1.72049 0.00226 0.00000 0.03880 0.03913 1.75963 D9 -1.16405 0.00292 0.00000 0.04204 0.04161 -1.12244 D10 1.86630 -0.00100 0.00000 -0.01380 -0.01405 1.85225 D11 -0.07718 -0.00082 0.00000 -0.01656 -0.01666 -0.09384 D12 0.35547 -0.00173 0.00000 -0.02743 -0.02713 0.32835 D13 2.50178 -0.00010 0.00000 0.00056 0.00049 2.50227 D14 2.97934 0.00025 0.00000 0.00085 0.00090 2.98024 D15 1.80531 0.00172 0.00000 0.03315 0.03317 1.83848 D16 -2.27093 0.00053 0.00000 0.01785 0.01786 -2.25308 D17 -2.90361 -0.00080 0.00000 -0.01689 -0.01696 -2.92058 D18 -2.42605 -0.00045 0.00000 -0.01660 -0.01655 -2.44260 D19 2.68311 0.00102 0.00000 0.01570 0.01572 2.69883 D20 -1.39314 -0.00016 0.00000 0.00040 0.00040 -1.39273 D21 2.32806 -0.00077 0.00000 -0.01719 -0.01724 2.31082 D22 2.80562 -0.00042 0.00000 -0.01691 -0.01683 2.78879 D23 1.63159 0.00105 0.00000 0.01539 0.01544 1.64703 D24 -2.44465 -0.00014 0.00000 0.00009 0.00013 -2.44453 D25 1.77741 0.00127 0.00000 0.02489 0.02490 1.80231 D26 3.14139 -0.00035 0.00000 0.00380 0.00405 -3.13774 D27 -0.14662 -0.00493 0.00000 -0.07956 -0.07925 -0.22586 D28 1.64999 -0.00440 0.00000 -0.06188 -0.06188 1.58810 D29 0.11045 0.00352 0.00000 0.05912 0.05907 0.16951 D30 3.10563 -0.00106 0.00000 -0.02424 -0.02423 3.08139 D31 -1.38096 -0.00053 0.00000 -0.00656 -0.00687 -1.38783 D32 2.26400 0.00196 0.00000 0.04203 0.04202 2.30602 D33 -1.02401 -0.00262 0.00000 -0.04133 -0.04128 -1.06529 D34 0.77259 -0.00209 0.00000 -0.02365 -0.02391 0.74868 D35 1.98286 0.00205 0.00000 0.03392 0.03450 2.01737 D36 -1.30514 -0.00254 0.00000 -0.04944 -0.04880 -1.35394 D37 0.49146 -0.00200 0.00000 -0.03176 -0.03143 0.46003 D38 2.68108 0.00104 0.00000 0.01596 0.01597 2.69705 D39 1.62558 0.00115 0.00000 0.01673 0.01677 1.64236 D40 1.79891 0.00182 0.00000 0.03451 0.03452 1.83342 D41 -1.39276 -0.00021 0.00000 -0.00029 -0.00028 -1.39305 D42 -2.44826 -0.00010 0.00000 0.00048 0.00052 -2.44774 D43 -2.27494 0.00057 0.00000 0.01826 0.01827 -2.25667 D44 -2.90306 -0.00083 0.00000 -0.01728 -0.01733 -2.92039 D45 2.32463 -0.00071 0.00000 -0.01651 -0.01652 2.30811 D46 2.49795 -0.00005 0.00000 0.00127 0.00122 2.49917 D47 -2.42332 -0.00053 0.00000 -0.01758 -0.01750 -2.44082 D48 2.80437 -0.00042 0.00000 -0.01681 -0.01669 2.78767 D49 2.97769 0.00025 0.00000 0.00097 0.00105 2.97874 D50 1.20371 -0.00145 0.00000 -0.03562 -0.03538 1.16833 D51 -2.44439 -0.00032 0.00000 -0.00398 -0.00385 -2.44824 D52 2.40908 0.00033 0.00000 0.00001 0.00009 2.40917 D53 2.83903 0.00073 0.00000 0.01589 0.01610 2.85513 D54 -1.44530 -0.00133 0.00000 -0.02317 -0.02313 -1.46843 D55 -2.87501 -0.00068 0.00000 -0.01917 -0.01919 -2.89420 D56 -2.44505 -0.00028 0.00000 -0.00329 -0.00319 -2.44824 D57 -2.87780 -0.00069 0.00000 -0.01909 -0.01909 -2.89689 D58 1.97568 -0.00004 0.00000 -0.01510 -0.01515 1.96053 D59 2.40563 0.00036 0.00000 0.00078 0.00086 2.40649 D60 -2.58851 -0.00051 0.00000 -0.00761 -0.00801 -2.59651 D61 -1.59520 0.00020 0.00000 -0.00095 -0.00132 -1.59652 D62 -2.35059 -0.00073 0.00000 -0.00428 -0.00467 -2.35526 D63 1.53451 -0.00056 0.00000 -0.00734 -0.00744 1.52707 D64 2.52782 0.00015 0.00000 -0.00068 -0.00075 2.52706 D65 1.77243 -0.00078 0.00000 -0.00401 -0.00410 1.76832 D66 -2.80533 -0.00116 0.00000 -0.01617 -0.01654 -2.82186 D67 -1.81203 -0.00045 0.00000 -0.00952 -0.00985 -1.82187 D68 -2.56741 -0.00138 0.00000 -0.01285 -0.01320 -2.58062 D69 3.02968 -0.00117 0.00000 -0.01680 -0.01712 3.01256 D70 -2.26021 -0.00046 0.00000 -0.01014 -0.01043 -2.27064 D71 -3.01559 -0.00139 0.00000 -0.01347 -0.01378 -3.02938 D72 -2.56445 -0.00141 0.00000 -0.01315 -0.01353 -2.57799 D73 -3.01459 -0.00139 0.00000 -0.01328 -0.01362 -3.02822 D74 -2.34854 -0.00075 0.00000 -0.00462 -0.00503 -2.35357 D75 1.77109 -0.00077 0.00000 -0.00361 -0.00372 1.76737 D76 -2.80412 -0.00119 0.00000 -0.01650 -0.01685 -2.82097 D77 3.02893 -0.00116 0.00000 -0.01664 -0.01694 3.01199 D78 -2.58820 -0.00053 0.00000 -0.00797 -0.00835 -2.59655 D79 1.53143 -0.00054 0.00000 -0.00697 -0.00704 1.52439 D80 -1.80732 -0.00054 0.00000 -0.01050 -0.01085 -1.81817 D81 -2.25747 -0.00052 0.00000 -0.01064 -0.01093 -2.26840 D82 -1.59141 0.00012 0.00000 -0.00197 -0.00234 -1.59375 D83 2.52822 0.00011 0.00000 -0.00097 -0.00103 2.52719 D84 2.20884 0.00033 0.00000 0.00651 0.00619 2.21503 D85 0.76461 0.00022 0.00000 -0.00447 -0.00413 0.76048 D86 -0.07476 -0.00086 0.00000 -0.01675 -0.01688 -0.09164 D87 0.35623 -0.00175 0.00000 -0.02725 -0.02696 0.32927 D88 -1.15515 0.00280 0.00000 0.04040 0.03997 -1.11518 D89 1.87572 -0.00112 0.00000 -0.01515 -0.01541 1.86032 D90 -2.02232 -0.00233 0.00000 -0.04139 -0.04125 -2.06357 D91 -1.59133 -0.00321 0.00000 -0.05189 -0.05133 -1.64267 D92 -3.10271 0.00133 0.00000 0.01576 0.01560 -3.08711 D93 -0.07184 -0.00258 0.00000 -0.03980 -0.03978 -0.11161 D94 1.28082 0.00327 0.00000 0.05095 0.05086 1.33168 D95 1.71181 0.00238 0.00000 0.04045 0.04078 1.75258 D96 0.20043 0.00693 0.00000 0.10810 0.10771 0.30814 D97 -3.05188 0.00301 0.00000 0.05255 0.05233 -2.99955 D98 0.77344 -0.00210 0.00000 -0.02395 -0.02427 0.74917 D99 2.26428 0.00199 0.00000 0.04262 0.04259 2.30687 D100 -1.02341 -0.00255 0.00000 -0.04073 -0.04069 -1.06410 D101 0.49030 -0.00198 0.00000 -0.03158 -0.03132 0.45897 D102 1.98114 0.00211 0.00000 0.03499 0.03553 2.01667 D103 -1.30655 -0.00244 0.00000 -0.04836 -0.04775 -1.35430 D104 1.65060 -0.00446 0.00000 -0.06264 -0.06266 1.58793 D105 3.14144 -0.00037 0.00000 0.00393 0.00419 -3.13756 D106 -0.14625 -0.00492 0.00000 -0.07942 -0.07909 -0.22534 D107 -1.38088 -0.00059 0.00000 -0.00760 -0.00793 -1.38881 D108 0.10996 0.00350 0.00000 0.05896 0.05892 0.16889 D109 3.10546 -0.00105 0.00000 -0.02439 -0.02435 3.08111 Item Value Threshold Converged? Maximum Force 0.009190 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.072079 0.001800 NO RMS Displacement 0.013728 0.001200 NO Predicted change in Energy=-1.176438D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169725 0.925424 -0.143978 2 1 0 -0.218908 1.854349 0.390475 3 1 0 -0.273855 0.969199 -1.205885 4 6 0 -0.269007 -0.267301 0.536749 5 6 0 -0.149490 -1.486869 -0.089475 6 1 0 -0.290225 -0.250732 1.611661 7 1 0 -0.232621 -2.407535 0.453507 8 1 0 -0.179549 -1.556000 -1.160901 9 6 0 1.899443 0.928249 -0.512511 10 1 0 1.913938 1.678548 -1.279432 11 1 0 1.989178 1.264085 0.497089 12 6 0 2.058163 -0.398650 -0.844672 13 6 0 1.985380 -1.406937 0.088967 14 1 0 2.090967 -0.672961 -1.883796 15 1 0 2.114678 -2.435479 -0.183972 16 1 0 2.006430 -1.181574 1.138818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072828 0.000000 3 H 1.067898 1.826163 0.000000 4 C 1.376894 2.127276 2.136756 0.000000 5 C 2.412993 3.376227 2.700761 1.376150 0.000000 6 H 2.116632 2.434697 3.070353 1.075249 2.107536 7 H 3.386673 4.262372 3.762661 2.142162 1.072085 8 H 2.681733 3.746838 2.527360 2.133252 1.074074 9 C 2.101733 2.482026 2.281593 2.689324 3.195291 10 H 2.489600 2.714503 2.301092 3.442396 3.961515 11 H 2.277393 2.288104 2.847524 2.728757 3.533512 12 C 2.684702 3.433168 2.727598 2.709483 2.574543 13 C 3.184125 3.947883 3.525168 2.565452 2.143806 14 H 3.269944 4.110368 2.957810 3.404861 2.983569 15 H 4.063960 4.917137 4.282667 3.301878 2.456675 16 H 3.289476 3.837834 3.914480 2.525073 2.499980 6 7 8 9 10 6 H 0.000000 7 H 2.448763 0.000000 8 H 3.066443 1.825990 0.000000 9 C 3.270589 4.075088 3.303651 0.000000 10 H 4.115687 4.930200 3.854742 1.072999 0.000000 11 H 2.955101 4.291746 3.924944 1.067768 1.825778 12 C 3.401526 3.311884 2.539057 1.377020 2.127103 13 C 2.972169 2.460410 2.504258 2.412935 3.376068 14 H 4.250480 3.724352 2.541177 2.116832 2.434377 15 H 3.712274 2.432483 2.644117 3.386582 4.262106 16 H 2.522830 2.643100 3.194903 2.681359 3.746570 11 12 13 14 15 11 H 0.000000 12 C 2.137702 0.000000 13 C 2.702025 1.376089 0.000000 14 H 3.071013 1.075222 2.107526 0.000000 15 H 3.763824 2.142054 1.071967 2.448763 0.000000 16 H 2.528510 2.133044 1.073973 3.066273 1.825861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753911 1.414013 0.136070 2 1 0 0.790028 2.290814 -0.481082 3 1 0 0.500378 1.552979 1.164085 4 6 0 1.297601 0.231753 -0.313929 5 6 0 1.223534 -0.937092 0.408638 6 1 0 1.659679 0.179124 -1.325013 7 1 0 1.654863 -1.849398 0.046671 8 1 0 0.920347 -0.924041 1.438950 9 6 0 -1.282340 0.969511 -0.134818 10 1 0 -1.688833 1.747357 0.482470 11 1 0 -1.106384 1.206081 -1.161075 12 6 0 -1.277221 -0.332648 0.313000 13 6 0 -0.712757 -1.359148 -0.409012 14 1 0 -1.588219 -0.535427 1.322090 15 1 0 -0.719568 -2.368885 -0.049155 16 1 0 -0.438654 -1.216937 -1.437633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5429792 4.1033103 2.5389537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.9886056556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.597290448 A.U. after 14 cycles Convg = 0.5466D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018013230 -0.003526535 -0.001362117 2 1 -0.005380330 0.000904919 -0.002048131 3 1 -0.016120045 0.000695264 -0.000371223 4 6 -0.042131107 0.001179256 0.001667515 5 6 0.021194235 0.003625890 0.012345949 6 1 -0.000508734 0.000541813 -0.000019089 7 1 -0.007078535 -0.000120894 0.000092986 8 1 -0.005875087 -0.001506864 0.002512254 9 6 -0.018180282 -0.004396337 0.002196087 10 1 0.004866139 0.001622635 0.001774270 11 1 0.016353350 0.001390418 0.000210499 12 6 0.041798794 0.002262773 -0.001943333 13 6 -0.020941580 -0.001405562 -0.012832918 14 1 0.000422057 0.000580385 -0.000150452 15 1 0.007321339 0.000100253 -0.000070068 16 1 0.006246557 -0.001947415 -0.002002228 ------------------------------------------------------------------- Cartesian Forces: Max 0.042131107 RMS 0.011398755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006668782 RMS 0.001558818 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02785 0.00288 0.00630 0.00664 0.00827 Eigenvalues --- 0.00838 0.00977 0.01056 0.01225 0.01231 Eigenvalues --- 0.01250 0.01258 0.01270 0.01340 0.01509 Eigenvalues --- 0.01575 0.01684 0.01939 0.02217 0.02713 Eigenvalues --- 0.03180 0.03476 0.03708 0.04573 0.05593 Eigenvalues --- 0.06187 0.06445 0.07777 0.18512 0.21926 Eigenvalues --- 0.24420 0.26118 0.26492 0.27570 0.28219 Eigenvalues --- 0.28903 0.31015 0.31096 0.32761 0.33597 Eigenvalues --- 0.39033 0.39090 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R8 R26 1 -0.29551 0.29201 -0.20137 -0.19676 0.16904 R23 R24 R22 D7 D94 1 0.16677 0.16542 0.16178 0.13604 0.13496 RFO step: Lambda0=1.576647784D-06 Lambda=-1.72377561D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.01408978 RMS(Int)= 0.00049804 Iteration 2 RMS(Cart)= 0.00027236 RMS(Int)= 0.00039200 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00039200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02735 -0.00017 0.00000 0.00147 0.00164 2.02899 R2 2.01803 -0.00059 0.00000 0.00135 0.00170 2.01973 R3 2.60195 -0.00094 0.00000 0.00403 0.00401 2.60596 R4 3.97170 -0.00014 0.00000 -0.02395 -0.02411 3.94759 R5 4.70466 0.00083 0.00000 0.00295 0.00290 4.70757 R6 4.30365 0.00295 0.00000 0.05963 0.05950 4.36315 R7 5.07335 0.00220 0.00000 0.03265 0.03218 5.10554 R8 4.69035 0.00105 0.00000 0.00705 0.00701 4.69736 R9 4.31159 0.00293 0.00000 0.05884 0.05867 4.37026 R10 5.15441 0.00455 0.00000 0.08796 0.08832 5.24273 R11 2.60055 -0.00167 0.00000 0.00281 0.00339 2.60394 R12 2.03193 0.00000 0.00000 0.00004 0.00004 2.03196 R13 5.08209 0.00195 0.00000 0.02899 0.02853 5.11062 R14 5.15660 0.00434 0.00000 0.08472 0.08511 5.24171 R15 5.12018 0.00667 0.00000 0.10734 0.10727 5.22745 R16 4.84800 0.00288 0.00000 0.04684 0.04668 4.89468 R17 4.77170 0.00294 0.00000 0.06119 0.06168 4.83338 R18 2.02595 -0.00017 0.00000 0.00128 0.00144 2.02739 R19 2.02971 0.00020 0.00000 -0.00018 -0.00017 2.02954 R20 4.86518 0.00259 0.00000 0.04152 0.04136 4.90654 R21 4.05121 -0.00128 0.00000 -0.05167 -0.05171 3.99950 R22 4.64244 0.00177 0.00000 0.01821 0.01781 4.66025 R23 4.72428 -0.00218 0.00000 -0.04652 -0.04669 4.67758 R24 4.64950 0.00160 0.00000 0.01498 0.01457 4.66407 R25 4.79812 0.00261 0.00000 0.05484 0.05536 4.85348 R26 4.73236 -0.00221 0.00000 -0.04771 -0.04784 4.68452 R27 2.02767 -0.00015 0.00000 0.00142 0.00158 2.02926 R28 2.01779 -0.00061 0.00000 0.00136 0.00174 2.01953 R29 2.60219 -0.00098 0.00000 0.00396 0.00400 2.60619 R30 2.60043 -0.00164 0.00000 0.00293 0.00344 2.60387 R31 2.03188 0.00001 0.00000 0.00004 0.00004 2.03191 R32 2.02572 -0.00018 0.00000 0.00130 0.00147 2.02719 R33 2.02951 0.00020 0.00000 -0.00018 -0.00020 2.02931 A1 2.04363 -0.00047 0.00000 -0.00738 -0.00856 2.03507 A2 2.09492 -0.00062 0.00000 -0.00598 -0.00705 2.08787 A3 1.57444 0.00045 0.00000 0.00547 0.00578 1.58022 A4 1.34331 0.00115 0.00000 0.02600 0.02618 1.36949 A5 2.20819 0.00030 0.00000 0.01471 0.01458 2.22277 A6 2.11776 0.00013 0.00000 -0.00719 -0.00889 2.10887 A7 1.17633 0.00191 0.00000 0.04784 0.04802 1.22436 A8 1.94577 0.00135 0.00000 0.04072 0.04064 1.98642 A9 2.15062 0.00128 0.00000 0.02515 0.02509 2.17571 A10 0.78129 -0.00057 0.00000 -0.00568 -0.00589 0.77540 A11 0.84414 -0.00069 0.00000 -0.00424 -0.00442 0.83971 A12 0.87648 -0.00078 0.00000 -0.00905 -0.00930 0.86718 A13 2.13701 -0.00087 0.00000 -0.00962 -0.01088 2.12613 A14 2.07409 0.00035 0.00000 0.00207 0.00209 2.07618 A15 1.80817 -0.00215 0.00000 -0.03076 -0.03087 1.77730 A16 1.94610 -0.00194 0.00000 -0.02937 -0.02972 1.91638 A17 2.06041 0.00011 0.00000 -0.00019 -0.00025 2.06015 A18 1.71773 -0.00169 0.00000 -0.02431 -0.02461 1.69312 A19 2.00299 -0.00247 0.00000 -0.04171 -0.04209 1.96090 A20 1.98133 0.00008 0.00000 0.00063 0.00056 1.98188 A21 1.59301 0.00037 0.00000 0.00220 0.00245 1.59546 A22 2.12631 -0.00004 0.00000 0.00256 0.00249 2.12881 A23 1.77080 0.00102 0.00000 0.01966 0.01961 1.79041 A24 1.35410 0.00121 0.00000 0.02414 0.02407 1.37818 A25 0.95309 -0.00127 0.00000 -0.00906 -0.00918 0.94391 A26 1.07854 -0.00131 0.00000 -0.01397 -0.01415 1.06439 A27 0.80794 -0.00117 0.00000 -0.01663 -0.01669 0.79126 A28 1.06963 -0.00146 0.00000 -0.01623 -0.01623 1.05341 A29 1.00146 -0.00139 0.00000 -0.01874 -0.01879 0.98267 A30 0.83663 -0.00119 0.00000 -0.01729 -0.01723 0.81940 A31 2.12215 -0.00014 0.00000 -0.00259 -0.00413 2.11802 A32 2.10429 0.00010 0.00000 -0.00745 -0.00854 2.09575 A33 2.02611 0.00197 0.00000 0.03930 0.03934 2.06545 A34 2.03508 -0.00068 0.00000 -0.00682 -0.00750 2.02758 A35 2.18712 0.00087 0.00000 0.03083 0.03061 2.21773 A36 1.32776 0.00168 0.00000 0.03739 0.03732 1.36507 A37 1.49362 0.00122 0.00000 0.02609 0.02625 1.51987 A38 1.53336 -0.00068 0.00000 -0.00375 -0.00354 1.52981 A39 2.12011 -0.00030 0.00000 0.00486 0.00481 2.12492 A40 0.87842 -0.00086 0.00000 -0.00592 -0.00610 0.87232 A41 0.86718 -0.00034 0.00000 -0.00153 -0.00187 0.86531 A42 0.75431 -0.00011 0.00000 0.00129 0.00107 0.75538 A43 0.78257 -0.00060 0.00000 -0.00618 -0.00639 0.77618 A44 0.84431 -0.00067 0.00000 -0.00416 -0.00435 0.83996 A45 1.58145 0.00034 0.00000 0.00346 0.00377 1.58522 A46 1.17058 0.00195 0.00000 0.04866 0.04886 1.21943 A47 2.14799 0.00138 0.00000 0.02645 0.02637 2.17436 A48 0.87435 -0.00074 0.00000 -0.00845 -0.00870 0.86565 A49 1.35217 0.00102 0.00000 0.02365 0.02382 1.37599 A50 1.94094 0.00137 0.00000 0.04107 0.04101 1.98195 A51 2.21506 0.00021 0.00000 0.01295 0.01281 2.22787 A52 2.04288 -0.00048 0.00000 -0.00736 -0.00846 2.03442 A53 2.09421 -0.00063 0.00000 -0.00594 -0.00697 2.08724 A54 2.11936 0.00016 0.00000 -0.00718 -0.00899 2.11037 A55 0.95246 -0.00126 0.00000 -0.00900 -0.00912 0.94334 A56 1.07692 -0.00131 0.00000 -0.01367 -0.01384 1.06308 A57 1.71166 -0.00159 0.00000 -0.02247 -0.02276 1.68890 A58 1.98600 0.00005 0.00000 -0.00011 -0.00018 1.98582 A59 0.80775 -0.00118 0.00000 -0.01690 -0.01693 0.79082 A60 1.06750 -0.00145 0.00000 -0.01601 -0.01599 1.05151 A61 0.99869 -0.00138 0.00000 -0.01832 -0.01836 0.98033 A62 1.99553 -0.00237 0.00000 -0.03985 -0.04019 1.95534 A63 1.59684 0.00035 0.00000 0.00189 0.00214 1.59898 A64 0.83475 -0.00116 0.00000 -0.01663 -0.01659 0.81816 A65 2.13093 -0.00006 0.00000 0.00216 0.00209 2.13302 A66 1.81080 -0.00223 0.00000 -0.03193 -0.03205 1.77875 A67 1.77400 0.00102 0.00000 0.01946 0.01942 1.79343 A68 1.94732 -0.00201 0.00000 -0.03027 -0.03062 1.91670 A69 1.35946 0.00118 0.00000 0.02333 0.02328 1.38275 A70 2.13684 -0.00088 0.00000 -0.00953 -0.01076 2.12607 A71 2.07427 0.00036 0.00000 0.00199 0.00200 2.07627 A72 2.06051 0.00011 0.00000 -0.00013 -0.00020 2.06032 A73 0.87971 -0.00088 0.00000 -0.00626 -0.00643 0.87328 A74 0.86830 -0.00038 0.00000 -0.00182 -0.00217 0.86614 A75 2.18543 0.00092 0.00000 0.03196 0.03175 2.21719 A76 0.75308 -0.00009 0.00000 0.00160 0.00140 0.75448 A77 2.03329 0.00186 0.00000 0.03734 0.03738 2.07067 A78 1.32457 0.00175 0.00000 0.03883 0.03878 1.36335 A79 1.52896 -0.00067 0.00000 -0.00313 -0.00292 1.52603 A80 1.49079 0.00130 0.00000 0.02757 0.02773 1.51853 A81 2.11451 -0.00029 0.00000 0.00566 0.00561 2.12012 A82 2.12223 -0.00014 0.00000 -0.00248 -0.00401 2.11822 A83 2.10417 0.00011 0.00000 -0.00771 -0.00881 2.09536 A84 2.03518 -0.00069 0.00000 -0.00666 -0.00735 2.02783 D1 -3.08693 0.00092 0.00000 0.01318 0.01306 -3.07387 D2 -0.11224 -0.00204 0.00000 -0.04171 -0.04164 -0.15388 D3 -2.05833 -0.00199 0.00000 -0.04589 -0.04568 -2.10401 D4 -1.63614 -0.00259 0.00000 -0.05579 -0.05521 -1.69135 D5 0.30885 0.00540 0.00000 0.10970 0.10917 0.41802 D6 -2.99966 0.00244 0.00000 0.05481 0.05447 -2.94518 D7 1.33744 0.00249 0.00000 0.05063 0.05044 1.38788 D8 1.75963 0.00190 0.00000 0.04073 0.04090 1.80053 D9 -1.12244 0.00216 0.00000 0.03827 0.03782 -1.08462 D10 1.85225 -0.00080 0.00000 -0.01662 -0.01688 1.83537 D11 -0.09384 -0.00075 0.00000 -0.02080 -0.02092 -0.11476 D12 0.32835 -0.00134 0.00000 -0.03070 -0.03045 0.29789 D13 2.50227 -0.00004 0.00000 0.00119 0.00114 2.50340 D14 2.98024 0.00013 0.00000 0.00103 0.00109 2.98133 D15 1.83848 0.00153 0.00000 0.03727 0.03727 1.87575 D16 -2.25308 0.00067 0.00000 0.02260 0.02259 -2.23049 D17 -2.92058 -0.00079 0.00000 -0.02080 -0.02084 -2.94141 D18 -2.44260 -0.00062 0.00000 -0.02096 -0.02089 -2.46348 D19 2.69883 0.00079 0.00000 0.01528 0.01529 2.71412 D20 -1.39273 -0.00008 0.00000 0.00061 0.00062 -1.39212 D21 2.31082 -0.00072 0.00000 -0.01966 -0.01962 2.29120 D22 2.78879 -0.00055 0.00000 -0.01982 -0.01966 2.76913 D23 1.64703 0.00086 0.00000 0.01643 0.01651 1.66355 D24 -2.44453 -0.00001 0.00000 0.00175 0.00184 -2.44269 D25 1.80231 0.00108 0.00000 0.02583 0.02585 1.82816 D26 -3.13774 -0.00008 0.00000 0.00579 0.00592 -3.13182 D27 -0.22586 -0.00393 0.00000 -0.08317 -0.08282 -0.30868 D28 1.58810 -0.00334 0.00000 -0.06432 -0.06443 1.52368 D29 0.16951 0.00284 0.00000 0.06005 0.05991 0.22943 D30 3.08139 -0.00102 0.00000 -0.02891 -0.02883 3.05256 D31 -1.38783 -0.00042 0.00000 -0.01006 -0.01044 -1.39826 D32 2.30602 0.00177 0.00000 0.04310 0.04295 2.34897 D33 -1.06529 -0.00208 0.00000 -0.04585 -0.04579 -1.11107 D34 0.74868 -0.00149 0.00000 -0.02700 -0.02739 0.72129 D35 2.01737 0.00169 0.00000 0.03419 0.03470 2.05207 D36 -1.35394 -0.00216 0.00000 -0.05476 -0.05404 -1.40798 D37 0.46003 -0.00156 0.00000 -0.03591 -0.03565 0.42438 D38 2.69705 0.00080 0.00000 0.01555 0.01555 2.71259 D39 1.64236 0.00093 0.00000 0.01776 0.01784 1.66019 D40 1.83342 0.00161 0.00000 0.03866 0.03864 1.87206 D41 -1.39305 -0.00012 0.00000 0.00003 0.00004 -1.39301 D42 -2.44774 0.00002 0.00000 0.00224 0.00233 -2.44541 D43 -2.25667 0.00069 0.00000 0.02314 0.02313 -2.23354 D44 -2.92039 -0.00081 0.00000 -0.02109 -0.02110 -2.94149 D45 2.30811 -0.00067 0.00000 -0.01888 -0.01881 2.28930 D46 2.49917 0.00000 0.00000 0.00203 0.00200 2.50117 D47 -2.44082 -0.00067 0.00000 -0.02176 -0.02166 -2.46249 D48 2.78767 -0.00053 0.00000 -0.01955 -0.01937 2.76830 D49 2.97874 0.00014 0.00000 0.00135 0.00143 2.98017 D50 1.16833 -0.00136 0.00000 -0.03851 -0.03827 1.13006 D51 -2.44824 -0.00016 0.00000 -0.00197 -0.00182 -2.45007 D52 2.40917 0.00015 0.00000 0.00011 0.00019 2.40936 D53 2.85513 0.00070 0.00000 0.02132 0.02152 2.87666 D54 -1.46843 -0.00099 0.00000 -0.02477 -0.02470 -1.49313 D55 -2.89420 -0.00069 0.00000 -0.02268 -0.02269 -2.91689 D56 -2.44824 -0.00013 0.00000 -0.00148 -0.00136 -2.44960 D57 -2.89689 -0.00069 0.00000 -0.02239 -0.02237 -2.91926 D58 1.96053 -0.00038 0.00000 -0.02031 -0.02036 1.94017 D59 2.40649 0.00017 0.00000 0.00089 0.00097 2.40746 D60 -2.59651 -0.00049 0.00000 -0.01016 -0.01058 -2.60709 D61 -1.59652 -0.00003 0.00000 -0.00417 -0.00461 -1.60113 D62 -2.35526 -0.00053 0.00000 -0.00162 -0.00204 -2.35730 D63 1.52707 -0.00043 0.00000 -0.00836 -0.00844 1.51863 D64 2.52706 0.00002 0.00000 -0.00238 -0.00248 2.52459 D65 1.76832 -0.00047 0.00000 0.00018 0.00010 1.76842 D66 -2.82186 -0.00096 0.00000 -0.02053 -0.02084 -2.84271 D67 -1.82187 -0.00050 0.00000 -0.01455 -0.01487 -1.83675 D68 -2.58062 -0.00100 0.00000 -0.01199 -0.01230 -2.59292 D69 3.01256 -0.00094 0.00000 -0.02101 -0.02124 2.99132 D70 -2.27064 -0.00049 0.00000 -0.01503 -0.01527 -2.28591 D71 -3.02938 -0.00098 0.00000 -0.01247 -0.01270 -3.04208 D72 -2.57799 -0.00103 0.00000 -0.01234 -0.01268 -2.59067 D73 -3.02822 -0.00099 0.00000 -0.01231 -0.01258 -3.04079 D74 -2.35357 -0.00055 0.00000 -0.00192 -0.00237 -2.35594 D75 1.76737 -0.00046 0.00000 0.00061 0.00051 1.76787 D76 -2.82097 -0.00098 0.00000 -0.02083 -0.02112 -2.84209 D77 3.01199 -0.00094 0.00000 -0.02081 -0.02102 2.99097 D78 -2.59655 -0.00049 0.00000 -0.01042 -0.01081 -2.60736 D79 1.52439 -0.00041 0.00000 -0.00789 -0.00794 1.51645 D80 -1.81817 -0.00057 0.00000 -0.01555 -0.01588 -1.83405 D81 -2.26840 -0.00053 0.00000 -0.01553 -0.01578 -2.28418 D82 -1.59375 -0.00008 0.00000 -0.00514 -0.00558 -1.59933 D83 2.52719 0.00000 0.00000 -0.00260 -0.00270 2.52449 D84 2.21503 0.00019 0.00000 0.00077 0.00047 2.21550 D85 0.76048 0.00011 0.00000 -0.00128 -0.00097 0.75951 D86 -0.09164 -0.00078 0.00000 -0.02105 -0.02119 -0.11283 D87 0.32927 -0.00136 0.00000 -0.03059 -0.03037 0.29890 D88 -1.11518 0.00207 0.00000 0.03664 0.03620 -1.07898 D89 1.86032 -0.00089 0.00000 -0.01803 -0.01829 1.84203 D90 -2.06357 -0.00193 0.00000 -0.04445 -0.04427 -2.10784 D91 -1.64267 -0.00251 0.00000 -0.05400 -0.05344 -1.69611 D92 -3.08711 0.00092 0.00000 0.01323 0.01312 -3.07399 D93 -0.11161 -0.00204 0.00000 -0.04144 -0.04137 -0.15298 D94 1.33168 0.00257 0.00000 0.05201 0.05179 1.38347 D95 1.75258 0.00199 0.00000 0.04247 0.04261 1.79519 D96 0.30814 0.00541 0.00000 0.10970 0.10918 0.41732 D97 -2.99955 0.00246 0.00000 0.05503 0.05469 -2.94486 D98 0.74917 -0.00151 0.00000 -0.02740 -0.02784 0.72133 D99 2.30687 0.00179 0.00000 0.04353 0.04336 2.35023 D100 -1.06410 -0.00204 0.00000 -0.04546 -0.04540 -1.10950 D101 0.45897 -0.00156 0.00000 -0.03581 -0.03562 0.42335 D102 2.01667 0.00173 0.00000 0.03511 0.03559 2.05225 D103 -1.35430 -0.00210 0.00000 -0.05388 -0.05318 -1.40748 D104 1.58793 -0.00339 0.00000 -0.06502 -0.06516 1.52277 D105 -3.13756 -0.00009 0.00000 0.00590 0.00604 -3.13152 D106 -0.22534 -0.00392 0.00000 -0.08309 -0.08272 -0.30806 D107 -1.38881 -0.00047 0.00000 -0.01097 -0.01136 -1.40017 D108 0.16889 0.00282 0.00000 0.05996 0.05984 0.22873 D109 3.08111 -0.00101 0.00000 -0.02903 -0.02893 3.05218 Item Value Threshold Converged? Maximum Force 0.006669 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.069741 0.001800 NO RMS Displacement 0.014130 0.001200 NO Predicted change in Energy=-9.158651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164704 0.922750 -0.149365 2 1 0 -0.235615 1.856255 0.376332 3 1 0 -0.309921 0.957260 -1.207688 4 6 0 -0.297637 -0.261864 0.543965 5 6 0 -0.136692 -1.484951 -0.069944 6 1 0 -0.327131 -0.235663 1.618510 7 1 0 -0.250550 -2.402217 0.474719 8 1 0 -0.184663 -1.560464 -1.140196 9 6 0 1.893555 0.925390 -0.506275 10 1 0 1.928177 1.683540 -1.265970 11 1 0 2.025517 1.253117 0.502328 12 6 0 2.086184 -0.395460 -0.853061 13 6 0 1.973898 -1.412566 0.069719 14 1 0 2.126154 -0.659828 -1.894530 15 1 0 2.134237 -2.436806 -0.205965 16 1 0 2.013987 -1.192675 1.120065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073694 0.000000 3 H 1.068796 1.822864 0.000000 4 C 1.379017 2.125647 2.134175 0.000000 5 C 2.409173 3.372329 2.699789 1.377943 0.000000 6 H 2.119831 2.434646 3.067695 1.075268 2.108995 7 H 3.384118 4.259634 3.757673 2.141991 1.072846 8 H 2.673667 3.738505 2.521741 2.129677 1.073985 9 C 2.088976 2.485734 2.312640 2.704422 3.181514 10 H 2.491136 2.721945 2.353713 3.466224 3.966547 11 H 2.308877 2.343580 2.909632 2.773796 3.535485 12 C 2.701733 3.460113 2.774334 2.766249 2.596428 13 C 3.174164 3.957417 3.530392 2.590153 2.116444 14 H 3.286058 4.131034 3.003529 3.461126 3.021657 15 H 4.071234 4.938182 4.300818 3.347652 2.466100 16 H 3.291378 3.861324 3.929529 2.557714 2.475271 6 7 8 9 10 6 H 0.000000 7 H 2.451139 0.000000 8 H 3.063634 1.822317 0.000000 9 C 3.285453 4.078297 3.301563 0.000000 10 H 4.134002 4.946742 3.873432 1.073837 0.000000 11 H 2.999546 4.306125 3.936880 1.068691 1.822531 12 C 3.458076 3.354162 2.568351 1.379135 2.125489 13 C 3.013069 2.468117 2.478942 2.409203 3.372243 14 H 4.305806 3.781267 2.592305 2.119969 2.434267 15 H 3.772541 2.480269 2.649162 3.384150 4.259497 16 H 2.577819 2.647186 3.174605 2.673141 3.738066 11 12 13 14 15 11 H 0.000000 12 C 2.135081 0.000000 13 C 2.701052 1.377910 0.000000 14 H 3.068292 1.075241 2.109044 0.000000 15 H 3.758860 2.141993 1.072743 2.451319 0.000000 16 H 2.522623 2.129317 1.073865 3.063379 1.822273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959631 1.275419 0.147047 2 1 0 1.155262 2.143061 -0.454406 3 1 0 0.764370 1.445979 1.183921 4 6 0 1.349271 0.031674 -0.303471 5 6 0 1.051863 -1.119367 0.393222 6 1 0 1.713015 -0.066790 -1.310544 7 1 0 1.366381 -2.082471 0.040364 8 1 0 0.764888 -1.064050 1.426677 9 6 0 -1.105239 1.156177 -0.146071 10 1 0 -1.405765 1.993460 0.455400 11 1 0 -0.927114 1.351087 -1.181630 12 6 0 -1.345174 -0.125665 0.302621 13 6 0 -0.909744 -1.232316 -0.393337 14 1 0 -1.699201 -0.267678 1.307927 15 1 0 -1.108327 -2.226382 -0.042375 16 1 0 -0.627160 -1.141750 -1.425389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5663992 4.0594169 2.5172138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.5448499856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.606401529 A.U. after 14 cycles Convg = 0.9356D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013626701 -0.002295589 -0.001157895 2 1 -0.003972064 0.000796058 -0.002190531 3 1 -0.011760099 0.000672369 -0.000311639 4 6 -0.029198391 0.000918339 0.000505476 5 6 0.016727184 0.001949626 0.009265727 6 1 -0.000496481 0.000702934 -0.000012987 7 1 -0.005030915 0.000073249 0.000106980 8 1 -0.004691335 -0.001631052 0.002118368 9 6 -0.013757471 -0.002891413 0.001665666 10 1 0.003596396 0.001502567 0.001931950 11 1 0.011966807 0.001164873 0.000137275 12 6 0.028943087 0.001882610 -0.000775107 13 6 -0.016566208 -0.001768392 -0.009390657 14 1 0.000409611 0.000722472 -0.000195184 15 1 0.005188898 0.000212262 -0.000138167 16 1 0.005014281 -0.002010916 -0.001559275 ------------------------------------------------------------------- Cartesian Forces: Max 0.029198391 RMS 0.008243076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004423152 RMS 0.001118797 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02775 0.00286 0.00630 0.00697 0.00824 Eigenvalues --- 0.00838 0.00995 0.01054 0.01224 0.01227 Eigenvalues --- 0.01246 0.01248 0.01266 0.01358 0.01501 Eigenvalues --- 0.01574 0.01676 0.01928 0.02210 0.02691 Eigenvalues --- 0.03160 0.03460 0.03687 0.04570 0.05530 Eigenvalues --- 0.06126 0.06357 0.07665 0.18411 0.21879 Eigenvalues --- 0.24346 0.26085 0.26448 0.27390 0.28173 Eigenvalues --- 0.28786 0.30946 0.31027 0.32633 0.33535 Eigenvalues --- 0.39032 0.39087 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R8 R26 1 -0.29752 0.29454 -0.20190 -0.19733 0.16992 R23 R24 R22 D7 D94 1 0.16773 0.16666 0.16299 0.13395 0.13298 RFO step: Lambda0=7.688389478D-08 Lambda=-1.15415527D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.683 Iteration 1 RMS(Cart)= 0.01514724 RMS(Int)= 0.00053815 Iteration 2 RMS(Cart)= 0.00028412 RMS(Int)= 0.00042349 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00042349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02899 -0.00008 0.00000 0.00172 0.00192 2.03091 R2 2.01973 -0.00028 0.00000 0.00283 0.00329 2.02302 R3 2.60596 -0.00011 0.00000 0.00680 0.00687 2.61283 R4 3.94759 -0.00039 0.00000 -0.03225 -0.03244 3.91515 R5 4.70757 0.00038 0.00000 -0.00473 -0.00475 4.70282 R6 4.36315 0.00213 0.00000 0.05967 0.05952 4.42266 R7 5.10554 0.00150 0.00000 0.02269 0.02222 5.12776 R8 4.69736 0.00054 0.00000 -0.00075 -0.00077 4.69659 R9 4.37026 0.00210 0.00000 0.05826 0.05807 4.42833 R10 5.24273 0.00338 0.00000 0.08297 0.08335 5.32608 R11 2.60394 -0.00063 0.00000 0.00516 0.00584 2.60977 R12 2.03196 0.00002 0.00000 0.00022 0.00022 2.03218 R13 5.11062 0.00135 0.00000 0.01963 0.01916 5.12977 R14 5.24171 0.00326 0.00000 0.08078 0.08120 5.32291 R15 5.22745 0.00442 0.00000 0.09653 0.09645 5.32391 R16 4.89468 0.00196 0.00000 0.04226 0.04187 4.93655 R17 4.83338 0.00233 0.00000 0.07096 0.07135 4.90473 R18 2.02739 -0.00004 0.00000 0.00160 0.00181 2.02919 R19 2.02954 0.00010 0.00000 0.00007 0.00013 2.02967 R20 4.90654 0.00176 0.00000 0.03741 0.03702 4.94355 R21 3.99950 -0.00129 0.00000 -0.06009 -0.06017 3.93933 R22 4.66025 0.00099 0.00000 0.00977 0.00948 4.66974 R23 4.67758 -0.00159 0.00000 -0.04876 -0.04890 4.62868 R24 4.66407 0.00087 0.00000 0.00711 0.00681 4.67087 R25 4.85348 0.00209 0.00000 0.06460 0.06501 4.91849 R26 4.68452 -0.00163 0.00000 -0.05025 -0.05036 4.63416 R27 2.02926 -0.00007 0.00000 0.00163 0.00183 2.03109 R28 2.01953 -0.00030 0.00000 0.00286 0.00335 2.02288 R29 2.60619 -0.00015 0.00000 0.00672 0.00684 2.61302 R30 2.60387 -0.00059 0.00000 0.00528 0.00589 2.60976 R31 2.03191 0.00003 0.00000 0.00022 0.00022 2.03213 R32 2.02719 -0.00004 0.00000 0.00166 0.00187 2.02906 R33 2.02931 0.00011 0.00000 0.00010 0.00014 2.02945 A1 2.03507 -0.00044 0.00000 -0.01256 -0.01381 2.02125 A2 2.08787 -0.00036 0.00000 -0.00652 -0.00763 2.08023 A3 1.58022 0.00026 0.00000 0.00294 0.00334 1.58356 A4 1.36949 0.00090 0.00000 0.02736 0.02758 1.39707 A5 2.22277 0.00037 0.00000 0.01683 0.01669 2.23946 A6 2.10887 -0.00017 0.00000 -0.00997 -0.01169 2.09718 A7 1.22436 0.00155 0.00000 0.05244 0.05266 1.27701 A8 1.98642 0.00115 0.00000 0.04465 0.04454 2.03096 A9 2.17571 0.00088 0.00000 0.02478 0.02461 2.20032 A10 0.77540 -0.00038 0.00000 -0.00587 -0.00612 0.76928 A11 0.83971 -0.00033 0.00000 -0.00212 -0.00230 0.83741 A12 0.86718 -0.00047 0.00000 -0.00751 -0.00777 0.85940 A13 2.12613 -0.00054 0.00000 -0.00964 -0.01093 2.11520 A14 2.07618 0.00014 0.00000 -0.00008 -0.00007 2.07611 A15 1.77730 -0.00135 0.00000 -0.02942 -0.02956 1.74774 A16 1.91638 -0.00125 0.00000 -0.02668 -0.02709 1.88928 A17 2.06015 0.00001 0.00000 -0.00039 -0.00037 2.05978 A18 1.69312 -0.00105 0.00000 -0.02086 -0.02129 1.67182 A19 1.96090 -0.00166 0.00000 -0.03940 -0.03994 1.92096 A20 1.98188 0.00001 0.00000 -0.00262 -0.00270 1.97918 A21 1.59546 0.00021 0.00000 -0.00130 -0.00097 1.59449 A22 2.12881 0.00001 0.00000 0.00275 0.00262 2.13143 A23 1.79041 0.00072 0.00000 0.02172 0.02164 1.81205 A24 1.37818 0.00087 0.00000 0.02574 0.02566 1.40383 A25 0.94391 -0.00063 0.00000 -0.00650 -0.00661 0.93730 A26 1.06439 -0.00073 0.00000 -0.01167 -0.01182 1.05257 A27 0.79126 -0.00073 0.00000 -0.01478 -0.01487 0.77639 A28 1.05341 -0.00081 0.00000 -0.01302 -0.01306 1.04035 A29 0.98267 -0.00081 0.00000 -0.01570 -0.01576 0.96691 A30 0.81940 -0.00075 0.00000 -0.01613 -0.01605 0.80334 A31 2.11802 -0.00015 0.00000 -0.00563 -0.00718 2.11084 A32 2.09575 -0.00014 0.00000 -0.00889 -0.01008 2.08567 A33 2.06545 0.00146 0.00000 0.04189 0.04177 2.10722 A34 2.02758 -0.00050 0.00000 -0.01027 -0.01126 2.01631 A35 2.21773 0.00079 0.00000 0.03236 0.03215 2.24988 A36 1.36507 0.00123 0.00000 0.03931 0.03924 1.40432 A37 1.51987 0.00089 0.00000 0.02298 0.02324 1.54311 A38 1.52981 -0.00034 0.00000 -0.00449 -0.00421 1.52561 A39 2.12492 -0.00005 0.00000 0.00857 0.00848 2.13340 A40 0.87232 -0.00044 0.00000 -0.00492 -0.00508 0.86725 A41 0.86531 -0.00019 0.00000 -0.00109 -0.00141 0.86390 A42 0.75538 -0.00006 0.00000 0.00119 0.00092 0.75630 A43 0.77618 -0.00040 0.00000 -0.00632 -0.00656 0.76962 A44 0.83996 -0.00032 0.00000 -0.00210 -0.00230 0.83767 A45 1.58522 0.00018 0.00000 0.00098 0.00138 1.58660 A46 1.21943 0.00158 0.00000 0.05359 0.05382 1.27325 A47 2.17436 0.00095 0.00000 0.02583 0.02565 2.20001 A48 0.86565 -0.00044 0.00000 -0.00689 -0.00715 0.85849 A49 1.37599 0.00080 0.00000 0.02500 0.02521 1.40120 A50 1.98195 0.00117 0.00000 0.04540 0.04532 2.02727 A51 2.22787 0.00030 0.00000 0.01506 0.01491 2.24278 A52 2.03442 -0.00045 0.00000 -0.01237 -0.01356 2.02086 A53 2.08724 -0.00037 0.00000 -0.00633 -0.00741 2.07982 A54 2.11037 -0.00016 0.00000 -0.01030 -0.01213 2.09824 A55 0.94334 -0.00063 0.00000 -0.00641 -0.00652 0.93682 A56 1.06308 -0.00073 0.00000 -0.01134 -0.01149 1.05159 A57 1.68890 -0.00097 0.00000 -0.01917 -0.01959 1.66931 A58 1.98582 -0.00001 0.00000 -0.00348 -0.00356 1.98226 A59 0.79082 -0.00073 0.00000 -0.01486 -0.01493 0.77589 A60 1.05151 -0.00080 0.00000 -0.01263 -0.01265 1.03886 A61 0.98033 -0.00079 0.00000 -0.01512 -0.01516 0.96517 A62 1.95534 -0.00158 0.00000 -0.03751 -0.03801 1.91732 A63 1.59898 0.00019 0.00000 -0.00180 -0.00148 1.59750 A64 0.81816 -0.00074 0.00000 -0.01560 -0.01553 0.80263 A65 2.13302 -0.00001 0.00000 0.00211 0.00198 2.13501 A66 1.77875 -0.00141 0.00000 -0.03040 -0.03055 1.74820 A67 1.79343 0.00072 0.00000 0.02135 0.02129 1.81472 A68 1.91670 -0.00130 0.00000 -0.02736 -0.02777 1.88893 A69 1.38275 0.00085 0.00000 0.02481 0.02476 1.40750 A70 2.12607 -0.00055 0.00000 -0.00958 -0.01084 2.11523 A71 2.07627 0.00015 0.00000 -0.00015 -0.00015 2.07612 A72 2.06032 0.00001 0.00000 -0.00033 -0.00032 2.06000 A73 0.87328 -0.00046 0.00000 -0.00527 -0.00542 0.86786 A74 0.86614 -0.00022 0.00000 -0.00139 -0.00172 0.86442 A75 2.21719 0.00083 0.00000 0.03323 0.03302 2.25021 A76 0.75448 -0.00004 0.00000 0.00151 0.00126 0.75574 A77 2.07067 0.00138 0.00000 0.04002 0.03989 2.11056 A78 1.36335 0.00128 0.00000 0.04052 0.04046 1.40381 A79 1.52603 -0.00033 0.00000 -0.00372 -0.00344 1.52260 A80 1.51853 0.00095 0.00000 0.02420 0.02446 1.54299 A81 2.12012 -0.00004 0.00000 0.00956 0.00948 2.12960 A82 2.11822 -0.00014 0.00000 -0.00553 -0.00705 2.11117 A83 2.09536 -0.00014 0.00000 -0.00905 -0.01025 2.08512 A84 2.02783 -0.00050 0.00000 -0.01022 -0.01122 2.01661 D1 -3.07387 0.00057 0.00000 0.01005 0.01003 -3.06384 D2 -0.15388 -0.00149 0.00000 -0.04331 -0.04316 -0.19704 D3 -2.10401 -0.00152 0.00000 -0.04994 -0.04962 -2.15363 D4 -1.69135 -0.00189 0.00000 -0.05953 -0.05890 -1.75026 D5 0.41802 0.00387 0.00000 0.10817 0.10758 0.52560 D6 -2.94518 0.00181 0.00000 0.05481 0.05440 -2.89079 D7 1.38788 0.00178 0.00000 0.04818 0.04793 1.43581 D8 1.80053 0.00141 0.00000 0.03859 0.03865 1.83918 D9 -1.08462 0.00143 0.00000 0.03102 0.03051 -1.05411 D10 1.83537 -0.00063 0.00000 -0.02235 -0.02268 1.81269 D11 -0.11476 -0.00067 0.00000 -0.02897 -0.02914 -0.14390 D12 0.29789 -0.00104 0.00000 -0.03857 -0.03842 0.25947 D13 2.50340 -0.00001 0.00000 0.00158 0.00159 2.50499 D14 2.98133 0.00006 0.00000 0.00070 0.00079 2.98212 D15 1.87575 0.00126 0.00000 0.04314 0.04308 1.91883 D16 -2.23049 0.00067 0.00000 0.02934 0.02931 -2.20118 D17 -2.94141 -0.00072 0.00000 -0.02748 -0.02746 -2.96888 D18 -2.46348 -0.00065 0.00000 -0.02835 -0.02826 -2.49175 D19 2.71412 0.00055 0.00000 0.01409 0.01403 2.72815 D20 -1.39212 -0.00004 0.00000 0.00028 0.00026 -1.39186 D21 2.29120 -0.00059 0.00000 -0.02422 -0.02407 2.26714 D22 2.76913 -0.00052 0.00000 -0.02510 -0.02487 2.74426 D23 1.66355 0.00068 0.00000 0.01734 0.01742 1.68097 D24 -2.44269 0.00009 0.00000 0.00353 0.00365 -2.43903 D25 1.82816 0.00080 0.00000 0.02779 0.02782 1.85598 D26 -3.13182 0.00006 0.00000 0.00592 0.00590 -3.12592 D27 -0.30868 -0.00292 0.00000 -0.08769 -0.08734 -0.39602 D28 1.52368 -0.00240 0.00000 -0.06897 -0.06926 1.45441 D29 0.22943 0.00208 0.00000 0.05876 0.05855 0.28798 D30 3.05256 -0.00089 0.00000 -0.03485 -0.03469 3.01788 D31 -1.39826 -0.00037 0.00000 -0.01613 -0.01661 -1.41487 D32 2.34897 0.00137 0.00000 0.04077 0.04045 2.38942 D33 -1.11107 -0.00160 0.00000 -0.05284 -0.05279 -1.16387 D34 0.72129 -0.00108 0.00000 -0.03412 -0.03472 0.68657 D35 2.05207 0.00126 0.00000 0.03106 0.03149 2.08356 D36 -1.40798 -0.00171 0.00000 -0.06255 -0.06175 -1.46973 D37 0.42438 -0.00119 0.00000 -0.04383 -0.04367 0.38071 D38 2.71259 0.00056 0.00000 0.01442 0.01435 2.72694 D39 1.66019 0.00073 0.00000 0.01866 0.01872 1.67892 D40 1.87206 0.00131 0.00000 0.04457 0.04448 1.91655 D41 -1.39301 -0.00007 0.00000 -0.00008 -0.00009 -1.39310 D42 -2.44541 0.00011 0.00000 0.00416 0.00428 -2.44113 D43 -2.23354 0.00068 0.00000 0.03007 0.03004 -2.20350 D44 -2.94149 -0.00072 0.00000 -0.02763 -0.02759 -2.96908 D45 2.28930 -0.00055 0.00000 -0.02339 -0.02322 2.26608 D46 2.50117 0.00003 0.00000 0.00252 0.00254 2.50371 D47 -2.46249 -0.00068 0.00000 -0.02895 -0.02884 -2.49132 D48 2.76830 -0.00050 0.00000 -0.02471 -0.02446 2.74384 D49 2.98017 0.00008 0.00000 0.00120 0.00130 2.98147 D50 1.13006 -0.00109 0.00000 -0.04215 -0.04191 1.08815 D51 -2.45007 -0.00001 0.00000 0.00144 0.00160 -2.44846 D52 2.40936 0.00005 0.00000 0.00058 0.00065 2.41001 D53 2.87666 0.00066 0.00000 0.03042 0.03061 2.90727 D54 -1.49313 -0.00067 0.00000 -0.02729 -0.02719 -1.52032 D55 -2.91689 -0.00061 0.00000 -0.02815 -0.02814 -2.94503 D56 -2.44960 0.00000 0.00000 0.00168 0.00182 -2.44778 D57 -2.91926 -0.00060 0.00000 -0.02763 -0.02760 -2.94686 D58 1.94017 -0.00054 0.00000 -0.02849 -0.02855 1.91162 D59 2.40746 0.00007 0.00000 0.00134 0.00141 2.40887 D60 -2.60709 -0.00042 0.00000 -0.01342 -0.01386 -2.62095 D61 -1.60113 -0.00017 0.00000 -0.00818 -0.00874 -1.60988 D62 -2.35730 -0.00032 0.00000 0.00443 0.00397 -2.35333 D63 1.51863 -0.00032 0.00000 -0.01004 -0.01007 1.50857 D64 2.52459 -0.00006 0.00000 -0.00480 -0.00495 2.51964 D65 1.76842 -0.00022 0.00000 0.00782 0.00776 1.77619 D66 -2.84271 -0.00078 0.00000 -0.02807 -0.02829 -2.87099 D67 -1.83675 -0.00053 0.00000 -0.02283 -0.02317 -1.85992 D68 -2.59292 -0.00068 0.00000 -0.01022 -0.01045 -2.60337 D69 2.99132 -0.00073 0.00000 -0.02812 -0.02824 2.96308 D70 -2.28591 -0.00048 0.00000 -0.02289 -0.02312 -2.30903 D71 -3.04208 -0.00063 0.00000 -0.01027 -0.01041 -3.05249 D72 -2.59067 -0.00071 0.00000 -0.01062 -0.01089 -2.60155 D73 -3.04079 -0.00064 0.00000 -0.01019 -0.01036 -3.05116 D74 -2.35594 -0.00034 0.00000 0.00416 0.00367 -2.35228 D75 1.76787 -0.00021 0.00000 0.00824 0.00816 1.77603 D76 -2.84209 -0.00080 0.00000 -0.02832 -0.02851 -2.87060 D77 2.99097 -0.00073 0.00000 -0.02789 -0.02799 2.96299 D78 -2.60736 -0.00042 0.00000 -0.01354 -0.01396 -2.62132 D79 1.51645 -0.00030 0.00000 -0.00946 -0.00946 1.50699 D80 -1.83405 -0.00057 0.00000 -0.02382 -0.02415 -1.85821 D81 -2.28418 -0.00051 0.00000 -0.02339 -0.02363 -2.30781 D82 -1.59933 -0.00020 0.00000 -0.00903 -0.00960 -1.60893 D83 2.52449 -0.00008 0.00000 -0.00496 -0.00511 2.51938 D84 2.21550 0.00000 0.00000 -0.00836 -0.00861 2.20689 D85 0.75951 0.00011 0.00000 0.00449 0.00474 0.76425 D86 -0.11283 -0.00069 0.00000 -0.02933 -0.02952 -0.14234 D87 0.29890 -0.00106 0.00000 -0.03859 -0.03847 0.26043 D88 -1.07898 0.00136 0.00000 0.02939 0.02889 -1.05009 D89 1.84203 -0.00070 0.00000 -0.02389 -0.02422 1.81781 D90 -2.10784 -0.00148 0.00000 -0.04856 -0.04827 -2.15611 D91 -1.69611 -0.00184 0.00000 -0.05782 -0.05722 -1.75333 D92 -3.07399 0.00057 0.00000 0.01015 0.01014 -3.06385 D93 -0.15298 -0.00149 0.00000 -0.04313 -0.04297 -0.19595 D94 1.38347 0.00183 0.00000 0.04963 0.04933 1.43280 D95 1.79519 0.00147 0.00000 0.04036 0.04038 1.83557 D96 0.41732 0.00388 0.00000 0.10834 0.10774 0.52505 D97 -2.94486 0.00182 0.00000 0.05506 0.05463 -2.89023 D98 0.72133 -0.00110 0.00000 -0.03453 -0.03516 0.68617 D99 2.35023 0.00138 0.00000 0.04095 0.04061 2.39084 D100 -1.10950 -0.00158 0.00000 -0.05273 -0.05269 -1.16219 D101 0.42335 -0.00120 0.00000 -0.04373 -0.04364 0.37972 D102 2.05225 0.00128 0.00000 0.03175 0.03214 2.08439 D103 -1.40748 -0.00168 0.00000 -0.06193 -0.06116 -1.46864 D104 1.52277 -0.00243 0.00000 -0.06950 -0.06982 1.45295 D105 -3.13152 0.00005 0.00000 0.00598 0.00595 -3.12556 D106 -0.30806 -0.00291 0.00000 -0.08770 -0.08735 -0.39541 D107 -1.40017 -0.00041 0.00000 -0.01672 -0.01722 -1.41739 D108 0.22873 0.00207 0.00000 0.05876 0.05855 0.28728 D109 3.05218 -0.00089 0.00000 -0.03492 -0.03475 3.01743 Item Value Threshold Converged? Maximum Force 0.004423 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.067142 0.001800 NO RMS Displacement 0.015165 0.001200 NO Predicted change in Energy=-6.546736D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.158098 0.920247 -0.159108 2 1 0 -0.253560 1.859349 0.354681 3 1 0 -0.344737 0.944459 -1.212971 4 6 0 -0.324170 -0.255684 0.548940 5 6 0 -0.121440 -1.484564 -0.047722 6 1 0 -0.362287 -0.215738 1.622904 7 1 0 -0.265419 -2.395695 0.501968 8 1 0 -0.193036 -1.572157 -1.115804 9 6 0 1.886144 0.923957 -0.495946 10 1 0 1.943598 1.691995 -1.245631 11 1 0 2.061047 1.242138 0.511060 12 6 0 2.112009 -0.390872 -0.859562 13 6 0 1.959954 -1.420316 0.048377 14 1 0 2.159099 -0.641326 -1.904287 15 1 0 2.150472 -2.438571 -0.234031 16 1 0 2.025222 -1.211405 1.099777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074712 0.000000 3 H 1.070536 1.817380 0.000000 4 C 1.382651 2.125108 2.131923 0.000000 5 C 2.407667 3.370628 2.703297 1.381033 0.000000 6 H 2.123140 2.434378 3.064075 1.075382 2.111615 7 H 3.382899 4.257609 3.755521 2.141333 1.073802 8 H 2.669937 3.733795 2.523056 2.126422 1.074056 9 C 2.071810 2.485329 2.343369 2.714559 3.167376 10 H 2.488624 2.723327 2.407562 3.486647 3.973649 11 H 2.340372 2.400585 2.974675 2.816765 3.537003 12 C 2.713494 3.483360 2.818441 2.817290 2.616016 13 C 3.163451 3.968585 3.534793 2.612308 2.084602 14 H 3.294474 4.144543 3.043325 3.511932 3.059206 15 H 4.076366 4.959644 4.316165 3.391444 2.471118 16 H 3.300851 3.895837 3.951362 2.595470 2.449393 6 7 8 9 10 6 H 0.000000 7 H 2.453180 0.000000 8 H 3.060889 1.816766 0.000000 9 C 3.293004 4.079846 3.307235 0.000000 10 H 4.145485 4.964178 3.903428 1.074808 0.000000 11 H 3.038774 4.318142 3.955734 1.070462 1.817176 12 C 3.509338 3.394885 2.602754 1.382753 2.125028 13 C 3.053350 2.471719 2.452292 2.407769 3.370638 14 H 4.356557 3.840073 2.649658 2.123215 2.434061 15 H 3.834469 2.525879 2.649570 3.383056 4.257664 16 H 2.639169 2.647065 3.155885 2.669353 3.733274 11 12 13 14 15 11 H 0.000000 12 C 2.132585 0.000000 13 C 2.704247 1.381024 0.000000 14 H 3.064466 1.075358 2.111724 0.000000 15 H 3.756431 2.141458 1.073730 2.453552 0.000000 16 H 2.523439 2.125986 1.073940 3.060607 1.816775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.996705 1.237024 0.159898 2 1 0 1.247662 2.104821 -0.422300 3 1 0 0.843043 1.405929 1.205798 4 6 0 1.377881 -0.012371 -0.293358 5 6 0 0.999365 -1.161181 0.373135 6 1 0 1.751181 -0.110446 -1.297089 7 1 0 1.309576 -2.128701 0.025683 8 1 0 0.732127 -1.106242 1.411963 9 6 0 -1.049938 1.194498 -0.159228 10 1 0 -1.340634 2.050023 0.422823 11 1 0 -0.900198 1.371353 -1.204307 12 6 0 -1.377170 -0.070700 0.292657 13 6 0 -0.946703 -1.201537 -0.373026 14 1 0 -1.749591 -0.185337 1.294932 15 1 0 -1.215189 -2.181937 -0.027156 16 1 0 -0.678820 -1.133859 -1.410815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5837508 4.0286766 2.4976253 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 232.1379462322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.612890684 A.U. after 13 cycles Convg = 0.1934D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008610271 -0.001570401 -0.000957789 2 1 -0.002517144 0.000562270 -0.002031837 3 1 -0.007104461 0.000457475 -0.000116337 4 6 -0.017135959 0.000884524 -0.000422723 5 6 0.011224163 0.000919203 0.006064862 6 1 -0.000425195 0.000733182 -0.000027984 7 1 -0.002845099 0.000246526 0.000285076 8 1 -0.003330402 -0.001596214 0.001664902 9 6 -0.008686826 -0.001869807 0.001313055 10 1 0.002288438 0.001181324 0.001828477 11 1 0.007270405 0.000729410 -0.000015196 12 6 0.016950888 0.001665356 0.000100931 13 6 -0.011151359 -0.001428900 -0.006023207 14 1 0.000341172 0.000736520 -0.000184347 15 1 0.002919279 0.000258946 -0.000360832 16 1 0.003591831 -0.001909412 -0.001117052 ------------------------------------------------------------------- Cartesian Forces: Max 0.017135959 RMS 0.005096201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002441276 RMS 0.000703419 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02760 0.00276 0.00628 0.00716 0.00821 Eigenvalues --- 0.00832 0.01017 0.01051 0.01221 0.01221 Eigenvalues --- 0.01239 0.01242 0.01260 0.01388 0.01491 Eigenvalues --- 0.01584 0.01667 0.01915 0.02202 0.02675 Eigenvalues --- 0.03136 0.03439 0.03660 0.04562 0.05448 Eigenvalues --- 0.06043 0.06252 0.07523 0.18273 0.21816 Eigenvalues --- 0.24242 0.26039 0.26384 0.27155 0.28109 Eigenvalues --- 0.28625 0.30854 0.30942 0.32460 0.33443 Eigenvalues --- 0.39031 0.39082 Eigenvectors required to have negative eigenvalues: R4 R21 R5 R8 R26 1 -0.29912 0.29808 -0.20220 -0.19770 0.17178 R23 R24 R22 D7 D94 1 0.16961 0.16779 0.16406 0.13110 0.13020 RFO step: Lambda0=6.878847144D-07 Lambda=-6.29970974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.838 Iteration 1 RMS(Cart)= 0.01862816 RMS(Int)= 0.00065316 Iteration 2 RMS(Cart)= 0.00032611 RMS(Int)= 0.00047744 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00047744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 -0.00007 0.00000 0.00179 0.00200 2.03291 R2 2.02302 -0.00020 0.00000 0.00396 0.00454 2.02756 R3 2.61283 0.00013 0.00000 0.00898 0.00934 2.62218 R4 3.91515 -0.00039 0.00000 -0.04079 -0.04094 3.87422 R5 4.70282 0.00008 0.00000 -0.01591 -0.01574 4.68707 R6 4.42266 0.00129 0.00000 0.05674 0.05652 4.47919 R7 5.12776 0.00078 0.00000 0.00701 0.00658 5.13434 R8 4.69659 0.00018 0.00000 -0.01231 -0.01214 4.68445 R9 4.42833 0.00127 0.00000 0.05463 0.05438 4.48271 R10 5.32608 0.00203 0.00000 0.06308 0.06339 5.38947 R11 2.60977 -0.00012 0.00000 0.00699 0.00792 2.61769 R12 2.03218 0.00001 0.00000 0.00044 0.00044 2.03262 R13 5.12977 0.00070 0.00000 0.00492 0.00448 5.13425 R14 5.32291 0.00198 0.00000 0.06254 0.06288 5.38579 R15 5.32391 0.00244 0.00000 0.08092 0.08082 5.40473 R16 4.93655 0.00111 0.00000 0.03926 0.03837 4.97491 R17 4.90473 0.00166 0.00000 0.09026 0.09037 4.99510 R18 2.02919 0.00003 0.00000 0.00162 0.00188 2.03107 R19 2.02967 0.00002 0.00000 0.00045 0.00062 2.03029 R20 4.94355 0.00100 0.00000 0.03518 0.03430 4.97785 R21 3.93933 -0.00105 0.00000 -0.06778 -0.06790 3.87143 R22 4.66974 0.00038 0.00000 -0.00355 -0.00359 4.66614 R23 4.62868 -0.00102 0.00000 -0.05083 -0.05090 4.57779 R24 4.67087 0.00031 0.00000 -0.00518 -0.00524 4.66563 R25 4.91849 0.00152 0.00000 0.08393 0.08407 5.00256 R26 4.63416 -0.00105 0.00000 -0.05278 -0.05283 4.58133 R27 2.03109 -0.00007 0.00000 0.00168 0.00189 2.03298 R28 2.02288 -0.00022 0.00000 0.00397 0.00459 2.02747 R29 2.61302 0.00009 0.00000 0.00890 0.00930 2.62233 R30 2.60976 -0.00009 0.00000 0.00708 0.00795 2.61771 R31 2.03213 0.00002 0.00000 0.00045 0.00045 2.03258 R32 2.02906 0.00003 0.00000 0.00171 0.00196 2.03102 R33 2.02945 0.00004 0.00000 0.00053 0.00068 2.03013 A1 2.02125 -0.00038 0.00000 -0.01779 -0.01886 2.00239 A2 2.08023 -0.00018 0.00000 -0.00692 -0.00800 2.07224 A3 1.58356 0.00010 0.00000 -0.00388 -0.00329 1.58027 A4 1.39707 0.00060 0.00000 0.02861 0.02889 1.42596 A5 2.23946 0.00029 0.00000 0.01865 0.01846 2.25791 A6 2.09718 -0.00021 0.00000 -0.01065 -0.01209 2.08510 A7 1.27701 0.00107 0.00000 0.05731 0.05751 1.33453 A8 2.03096 0.00078 0.00000 0.04813 0.04789 2.07885 A9 2.20032 0.00050 0.00000 0.02309 0.02255 2.22287 A10 0.76928 -0.00026 0.00000 -0.00576 -0.00602 0.76327 A11 0.83741 -0.00013 0.00000 0.00074 0.00061 0.83802 A12 0.85940 -0.00026 0.00000 -0.00480 -0.00499 0.85442 A13 2.11520 -0.00028 0.00000 -0.00886 -0.01023 2.10497 A14 2.07611 0.00001 0.00000 -0.00299 -0.00302 2.07309 A15 1.74774 -0.00072 0.00000 -0.02800 -0.02822 1.71952 A16 1.88928 -0.00067 0.00000 -0.02133 -0.02197 1.86731 A17 2.05978 -0.00003 0.00000 -0.00008 0.00013 2.05991 A18 1.67182 -0.00054 0.00000 -0.01436 -0.01511 1.65671 A19 1.92096 -0.00096 0.00000 -0.03450 -0.03538 1.88558 A20 1.97918 -0.00005 0.00000 -0.01000 -0.01008 1.96910 A21 1.59449 0.00008 0.00000 -0.00958 -0.00916 1.58533 A22 2.13143 0.00001 0.00000 0.00242 0.00219 2.13362 A23 1.81205 0.00046 0.00000 0.02599 0.02585 1.83790 A24 1.40383 0.00055 0.00000 0.02957 0.02955 1.43338 A25 0.93730 -0.00026 0.00000 -0.00361 -0.00364 0.93365 A26 1.05257 -0.00035 0.00000 -0.00900 -0.00905 1.04352 A27 0.77639 -0.00041 0.00000 -0.01131 -0.01137 0.76501 A28 1.04035 -0.00038 0.00000 -0.00823 -0.00826 1.03209 A29 0.96691 -0.00038 0.00000 -0.01100 -0.01104 0.95587 A30 0.80334 -0.00041 0.00000 -0.01493 -0.01477 0.78857 A31 2.11084 -0.00011 0.00000 -0.00869 -0.00995 2.10090 A32 2.08567 -0.00018 0.00000 -0.00949 -0.01069 2.07498 A33 2.10722 0.00094 0.00000 0.04633 0.04577 2.15299 A34 2.01631 -0.00038 0.00000 -0.01471 -0.01609 2.00023 A35 2.24988 0.00056 0.00000 0.03123 0.03089 2.28077 A36 1.40432 0.00076 0.00000 0.04067 0.04055 1.44487 A37 1.54311 0.00051 0.00000 0.01340 0.01383 1.55694 A38 1.52561 -0.00015 0.00000 -0.00953 -0.00910 1.51651 A39 2.13340 0.00008 0.00000 0.01228 0.01190 2.14530 A40 0.86725 -0.00018 0.00000 -0.00398 -0.00400 0.86325 A41 0.86390 -0.00009 0.00000 -0.00071 -0.00091 0.86299 A42 0.75630 -0.00003 0.00000 0.00126 0.00091 0.75721 A43 0.76962 -0.00027 0.00000 -0.00609 -0.00633 0.76329 A44 0.83767 -0.00013 0.00000 0.00067 0.00052 0.83819 A45 1.58660 0.00005 0.00000 -0.00564 -0.00505 1.58155 A46 1.27325 0.00109 0.00000 0.05882 0.05905 1.33230 A47 2.20001 0.00054 0.00000 0.02372 0.02317 2.22318 A48 0.85849 -0.00024 0.00000 -0.00422 -0.00440 0.85410 A49 1.40120 0.00054 0.00000 0.02636 0.02662 1.42782 A50 2.02727 0.00080 0.00000 0.04938 0.04920 2.07647 A51 2.24278 0.00025 0.00000 0.01694 0.01673 2.25951 A52 2.02086 -0.00039 0.00000 -0.01752 -0.01854 2.00233 A53 2.07982 -0.00018 0.00000 -0.00662 -0.00766 2.07217 A54 2.09824 -0.00021 0.00000 -0.01124 -0.01280 2.08544 A55 0.93682 -0.00026 0.00000 -0.00347 -0.00350 0.93331 A56 1.05159 -0.00034 0.00000 -0.00864 -0.00868 1.04290 A57 1.66931 -0.00050 0.00000 -0.01293 -0.01368 1.65563 A58 1.98226 -0.00007 0.00000 -0.01108 -0.01115 1.97111 A59 0.77589 -0.00040 0.00000 -0.01119 -0.01124 0.76465 A60 1.03886 -0.00037 0.00000 -0.00764 -0.00766 1.03120 A61 0.96517 -0.00037 0.00000 -0.01027 -0.01028 0.95488 A62 1.91732 -0.00091 0.00000 -0.03267 -0.03352 1.88380 A63 1.59750 0.00006 0.00000 -0.01041 -0.01002 1.58747 A64 0.80263 -0.00041 0.00000 -0.01453 -0.01438 0.78826 A65 2.13501 0.00000 0.00000 0.00137 0.00114 2.13615 A66 1.74820 -0.00075 0.00000 -0.02863 -0.02886 1.71934 A67 1.81472 0.00046 0.00000 0.02529 0.02517 1.83989 A68 1.88893 -0.00069 0.00000 -0.02164 -0.02229 1.86664 A69 1.40750 0.00054 0.00000 0.02836 0.02837 1.43587 A70 2.11523 -0.00028 0.00000 -0.00885 -0.01019 2.10505 A71 2.07612 0.00002 0.00000 -0.00302 -0.00307 2.07305 A72 2.06000 -0.00003 0.00000 -0.00005 0.00014 2.06014 A73 0.86786 -0.00020 0.00000 -0.00432 -0.00435 0.86351 A74 0.86442 -0.00011 0.00000 -0.00099 -0.00120 0.86322 A75 2.25021 0.00058 0.00000 0.03161 0.03128 2.28148 A76 0.75574 -0.00003 0.00000 0.00157 0.00123 0.75697 A77 2.11056 0.00089 0.00000 0.04461 0.04404 2.15460 A78 1.40381 0.00080 0.00000 0.04141 0.04131 1.44512 A79 1.52260 -0.00014 0.00000 -0.00853 -0.00809 1.51451 A80 1.54299 0.00054 0.00000 0.01412 0.01455 1.55754 A81 2.12960 0.00009 0.00000 0.01358 0.01322 2.14282 A82 2.11117 -0.00010 0.00000 -0.00865 -0.00987 2.10130 A83 2.08512 -0.00019 0.00000 -0.00944 -0.01064 2.07448 A84 2.01661 -0.00038 0.00000 -0.01481 -0.01622 2.00039 D1 -3.06384 0.00030 0.00000 0.00482 0.00501 -3.05883 D2 -0.19704 -0.00092 0.00000 -0.04517 -0.04490 -0.24193 D3 -2.15363 -0.00100 0.00000 -0.05679 -0.05626 -2.20989 D4 -1.75026 -0.00122 0.00000 -0.06762 -0.06687 -1.81713 D5 0.52560 0.00235 0.00000 0.09777 0.09726 0.62286 D6 -2.89079 0.00112 0.00000 0.04778 0.04735 -2.84343 D7 1.43581 0.00104 0.00000 0.03616 0.03599 1.47180 D8 1.83918 0.00083 0.00000 0.02533 0.02538 1.86456 D9 -1.05411 0.00075 0.00000 0.01352 0.01291 -1.04120 D10 1.81269 -0.00047 0.00000 -0.03647 -0.03700 1.77570 D11 -0.14390 -0.00056 0.00000 -0.04810 -0.04836 -0.19226 D12 0.25947 -0.00077 0.00000 -0.05892 -0.05897 0.20050 D13 2.50499 0.00002 0.00000 0.00295 0.00315 2.50813 D14 2.98212 0.00002 0.00000 0.00051 0.00071 2.98283 D15 1.91883 0.00093 0.00000 0.05509 0.05490 1.97373 D16 -2.20118 0.00057 0.00000 0.04280 0.04276 -2.15842 D17 -2.96888 -0.00057 0.00000 -0.04205 -0.04193 -3.01081 D18 -2.49175 -0.00058 0.00000 -0.04449 -0.04437 -2.53612 D19 2.72815 0.00033 0.00000 0.01008 0.00982 2.73797 D20 -1.39186 -0.00003 0.00000 -0.00220 -0.00232 -1.39418 D21 2.26714 -0.00041 0.00000 -0.03608 -0.03573 2.23140 D22 2.74426 -0.00041 0.00000 -0.03852 -0.03817 2.70609 D23 1.68097 0.00049 0.00000 0.01605 0.01602 1.69699 D24 -2.43903 0.00013 0.00000 0.00377 0.00388 -2.43515 D25 1.85598 0.00051 0.00000 0.03489 0.03491 1.89089 D26 -3.12592 0.00007 0.00000 0.00159 0.00129 -3.12463 D27 -0.39602 -0.00190 0.00000 -0.09358 -0.09336 -0.48938 D28 1.45441 -0.00154 0.00000 -0.07906 -0.07978 1.37463 D29 0.28798 0.00127 0.00000 0.05156 0.05130 0.33927 D30 3.01788 -0.00069 0.00000 -0.04362 -0.04335 2.97452 D31 -1.41487 -0.00033 0.00000 -0.02909 -0.02978 -1.44465 D32 2.38942 0.00083 0.00000 0.02970 0.02912 2.41854 D33 -1.16387 -0.00113 0.00000 -0.06548 -0.06553 -1.22939 D34 0.68657 -0.00077 0.00000 -0.05096 -0.05196 0.63461 D35 2.08356 0.00075 0.00000 0.01796 0.01830 2.10186 D36 -1.46973 -0.00121 0.00000 -0.07721 -0.07635 -1.54608 D37 0.38071 -0.00085 0.00000 -0.06269 -0.06277 0.31793 D38 2.72694 0.00033 0.00000 0.01054 0.01027 2.73721 D39 1.67892 0.00052 0.00000 0.01727 0.01721 1.69613 D40 1.91655 0.00095 0.00000 0.05650 0.05628 1.97283 D41 -1.39310 -0.00004 0.00000 -0.00215 -0.00225 -1.39535 D42 -2.44113 0.00015 0.00000 0.00457 0.00469 -2.43644 D43 -2.20350 0.00058 0.00000 0.04380 0.04376 -2.15974 D44 -2.96908 -0.00057 0.00000 -0.04205 -0.04190 -3.01098 D45 2.26608 -0.00039 0.00000 -0.03532 -0.03496 2.23112 D46 2.50371 0.00005 0.00000 0.00391 0.00411 2.50782 D47 -2.49132 -0.00059 0.00000 -0.04484 -0.04470 -2.53602 D48 2.74384 -0.00040 0.00000 -0.03812 -0.03776 2.70608 D49 2.98147 0.00004 0.00000 0.00111 0.00131 2.98278 D50 1.08815 -0.00072 0.00000 -0.04972 -0.04947 1.03868 D51 -2.44846 0.00009 0.00000 0.00703 0.00716 -2.44130 D52 2.41001 0.00000 0.00000 0.00182 0.00189 2.41190 D53 2.90727 0.00058 0.00000 0.04883 0.04897 2.95624 D54 -1.52032 -0.00039 0.00000 -0.03482 -0.03475 -1.55507 D55 -2.94503 -0.00049 0.00000 -0.04004 -0.04002 -2.98506 D56 -2.44778 0.00009 0.00000 0.00697 0.00707 -2.44071 D57 -2.94686 -0.00047 0.00000 -0.03930 -0.03926 -2.98611 D58 1.91162 -0.00057 0.00000 -0.04451 -0.04453 1.86708 D59 2.40887 0.00001 0.00000 0.00250 0.00256 2.41143 D60 -2.62095 -0.00033 0.00000 -0.01877 -0.01925 -2.64020 D61 -1.60988 -0.00023 0.00000 -0.01406 -0.01490 -1.62478 D62 -2.35333 -0.00011 0.00000 0.02043 0.01985 -2.33348 D63 1.50857 -0.00022 0.00000 -0.01372 -0.01361 1.49495 D64 2.51964 -0.00012 0.00000 -0.00901 -0.00926 2.51038 D65 1.77619 0.00000 0.00000 0.02548 0.02549 1.80168 D66 -2.87099 -0.00061 0.00000 -0.04414 -0.04412 -2.91511 D67 -1.85992 -0.00050 0.00000 -0.03944 -0.03977 -1.89968 D68 -2.60337 -0.00038 0.00000 -0.00494 -0.00501 -2.60838 D69 2.96308 -0.00053 0.00000 -0.04392 -0.04385 2.91923 D70 -2.30903 -0.00043 0.00000 -0.03922 -0.03950 -2.34853 D71 -3.05249 -0.00031 0.00000 -0.00473 -0.00474 -3.05723 D72 -2.60155 -0.00040 0.00000 -0.00547 -0.00556 -2.60711 D73 -3.05116 -0.00032 0.00000 -0.00486 -0.00491 -3.05607 D74 -2.35228 -0.00012 0.00000 0.02015 0.01954 -2.33274 D75 1.77603 0.00000 0.00000 0.02581 0.02580 1.80183 D76 -2.87060 -0.00061 0.00000 -0.04433 -0.04428 -2.91488 D77 2.96299 -0.00053 0.00000 -0.04373 -0.04363 2.91936 D78 -2.62132 -0.00033 0.00000 -0.01871 -0.01918 -2.64050 D79 1.50699 -0.00021 0.00000 -0.01306 -0.01292 1.49407 D80 -1.85821 -0.00053 0.00000 -0.04034 -0.04067 -1.89888 D81 -2.30781 -0.00045 0.00000 -0.03974 -0.04003 -2.34784 D82 -1.60893 -0.00024 0.00000 -0.01473 -0.01558 -1.62451 D83 2.51938 -0.00012 0.00000 -0.00907 -0.00932 2.51006 D84 2.20689 -0.00018 0.00000 -0.02572 -0.02583 2.18107 D85 0.76425 0.00016 0.00000 0.01675 0.01683 0.78108 D86 -0.14234 -0.00058 0.00000 -0.04860 -0.04887 -0.19121 D87 0.26043 -0.00079 0.00000 -0.05912 -0.05918 0.20125 D88 -1.05009 0.00070 0.00000 0.01185 0.01125 -1.03884 D89 1.81781 -0.00052 0.00000 -0.03830 -0.03881 1.77900 D90 -2.15611 -0.00098 0.00000 -0.05551 -0.05500 -2.21111 D91 -1.75333 -0.00119 0.00000 -0.06603 -0.06532 -1.81865 D92 -3.06385 0.00030 0.00000 0.00493 0.00512 -3.05874 D93 -0.19595 -0.00092 0.00000 -0.04521 -0.04494 -0.24089 D94 1.43280 0.00107 0.00000 0.03759 0.03738 1.47018 D95 1.83557 0.00086 0.00000 0.02707 0.02706 1.86264 D96 0.52505 0.00235 0.00000 0.09803 0.09750 0.62255 D97 -2.89023 0.00113 0.00000 0.04789 0.04744 -2.84279 D98 0.68617 -0.00079 0.00000 -0.05121 -0.05222 0.63395 D99 2.39084 0.00083 0.00000 0.02948 0.02890 2.41975 D100 -1.16219 -0.00112 0.00000 -0.06578 -0.06583 -1.22802 D101 0.37972 -0.00086 0.00000 -0.06248 -0.06262 0.31710 D102 2.08439 0.00076 0.00000 0.01821 0.01851 2.10290 D103 -1.46864 -0.00120 0.00000 -0.07705 -0.07623 -1.54487 D104 1.45295 -0.00155 0.00000 -0.07916 -0.07989 1.37306 D105 -3.12556 0.00006 0.00000 0.00153 0.00124 -3.12433 D106 -0.39541 -0.00189 0.00000 -0.09372 -0.09350 -0.48890 D107 -1.41739 -0.00035 0.00000 -0.02903 -0.02972 -1.44712 D108 0.28728 0.00127 0.00000 0.05166 0.05140 0.33868 D109 3.01743 -0.00069 0.00000 -0.04359 -0.04333 2.97410 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.079964 0.001800 NO RMS Displacement 0.018579 0.001200 NO Predicted change in Energy=-3.957067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150360 0.917139 -0.177607 2 1 0 -0.274137 1.864135 0.317528 3 1 0 -0.372624 0.927014 -1.227228 4 6 0 -0.347470 -0.247245 0.550939 5 6 0 -0.103871 -1.485846 -0.019472 6 1 0 -0.393871 -0.185242 1.623763 7 1 0 -0.272670 -2.385925 0.543163 8 1 0 -0.207924 -1.596989 -1.083015 9 6 0 1.877786 0.924562 -0.477069 10 1 0 1.961671 1.706757 -1.210894 11 1 0 2.090394 1.228923 0.529539 12 6 0 2.134409 -0.383170 -0.863887 13 6 0 1.943651 -1.431055 0.021789 14 1 0 2.187515 -0.611699 -1.913582 15 1 0 2.158578 -2.441030 -0.276347 16 1 0 2.043720 -1.244512 1.075024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075770 0.000000 3 H 1.072941 1.809465 0.000000 4 C 1.387596 2.125508 2.131055 0.000000 5 C 2.408632 3.371192 2.711604 1.385222 0.000000 6 H 2.125906 2.433214 3.060345 1.075616 2.115630 7 H 3.383002 4.256045 3.757637 2.140001 1.074798 8 H 2.672811 3.734338 2.533479 2.123932 1.074385 9 C 2.050148 2.478902 2.372148 2.716928 3.153796 10 H 2.480293 2.712873 2.461138 3.500617 3.984805 11 H 2.370283 2.457529 3.040367 2.850037 3.533579 12 C 2.716975 3.499602 2.851984 2.860058 2.634165 13 C 3.152563 3.983004 3.533505 2.632611 2.048670 14 H 3.288862 4.143349 3.064805 3.554271 3.098748 15 H 4.076548 4.980485 4.319129 3.431817 2.469217 16 H 3.325028 3.950943 3.981784 2.643293 2.422460 6 7 8 9 10 6 H 0.000000 7 H 2.454667 0.000000 8 H 3.058472 1.808608 0.000000 9 C 3.287185 4.077334 3.327999 0.000000 10 H 4.142888 4.981871 3.954521 1.075809 0.000000 11 H 3.060843 4.318725 3.983513 1.072892 1.809420 12 C 3.552432 3.432906 2.647243 1.387677 2.125570 13 C 3.095542 2.468945 2.424335 2.408760 3.371305 14 H 4.399799 3.903330 2.720068 2.125936 2.433109 15 H 3.900511 2.566242 2.638835 3.383244 4.256323 16 H 2.713857 2.636544 3.138674 2.672341 3.733918 11 12 13 14 15 11 H 0.000000 12 C 2.131295 0.000000 13 C 2.711978 1.385233 0.000000 14 H 3.060419 1.075596 2.115768 0.000000 15 H 3.758012 2.140227 1.074768 2.455163 0.000000 16 H 2.533301 2.123560 1.074298 3.058250 1.808604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.002411 1.220081 0.178665 2 1 0 1.290299 2.094835 -0.377398 3 1 0 0.882650 1.377844 1.233165 4 6 0 1.401396 -0.025720 -0.284170 5 6 0 0.971655 -1.182609 0.344933 6 1 0 1.784500 -0.107645 -1.285903 7 1 0 1.295496 -2.145074 -0.007175 8 1 0 0.733497 -1.146251 1.391958 9 6 0 -1.016389 1.209111 -0.178312 10 1 0 -1.315400 2.080364 0.377455 11 1 0 -0.896252 1.368660 -1.232450 12 6 0 -1.401673 -0.041385 0.283709 13 6 0 -0.957424 -1.193173 -0.344701 14 1 0 -1.786379 -0.127708 1.284438 15 1 0 -1.270670 -2.159509 0.006293 16 1 0 -0.717590 -1.153347 -1.391128 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929616 4.0146108 2.4811643 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.8002664317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.616796744 A.U. after 12 cycles Convg = 0.3917D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003250137 -0.001267190 -0.000375689 2 1 -0.001106565 0.000276543 -0.001505140 3 1 -0.002428077 -0.000070986 0.000139420 4 6 -0.006307056 0.001294512 -0.001176866 5 6 0.005073435 0.000279256 0.002582320 6 1 -0.000313857 0.000574934 -0.000082598 7 1 -0.000740038 0.000354387 0.000725071 8 1 -0.001786929 -0.001238393 0.001144356 9 6 -0.003259957 -0.001379628 0.000714129 10 1 0.001019857 0.000707682 0.001382774 11 1 0.002543533 -0.000003881 -0.000120733 12 6 0.006170755 0.001846500 0.000703831 13 6 -0.005070102 -0.000656559 -0.002507833 14 1 0.000244192 0.000578494 -0.000086403 15 1 0.000750042 0.000176332 -0.000818605 16 1 0.001960630 -0.001472003 -0.000718031 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307056 RMS 0.002093506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000919375 RMS 0.000323418 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02740 0.00240 0.00627 0.00722 0.00815 Eigenvalues --- 0.00817 0.01036 0.01048 0.01212 0.01214 Eigenvalues --- 0.01232 0.01237 0.01252 0.01424 0.01477 Eigenvalues --- 0.01612 0.01656 0.01903 0.02191 0.02660 Eigenvalues --- 0.03111 0.03413 0.03629 0.04529 0.05352 Eigenvalues --- 0.05937 0.06139 0.07355 0.18104 0.21725 Eigenvalues --- 0.24104 0.25970 0.26289 0.26858 0.28017 Eigenvalues --- 0.28428 0.30743 0.30847 0.32244 0.33311 Eigenvalues --- 0.39029 0.39077 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.30317 -0.29963 -0.20176 -0.19737 0.17528 R23 R24 R22 D7 D94 1 0.17304 0.16902 0.16523 0.12785 0.12700 RFO step: Lambda0=5.630221560D-06 Lambda=-2.43280837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02567173 RMS(Int)= 0.00100745 Iteration 2 RMS(Cart)= 0.00048566 RMS(Int)= 0.00057903 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00057903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 -0.00015 0.00000 0.00097 0.00111 2.03402 R2 2.02756 -0.00030 0.00000 0.00308 0.00353 2.03109 R3 2.62218 -0.00025 0.00000 0.00767 0.00868 2.63086 R4 3.87422 -0.00009 0.00000 -0.03511 -0.03510 3.83912 R5 4.68707 0.00000 0.00000 -0.02571 -0.02518 4.66189 R6 4.47919 0.00049 0.00000 0.03591 0.03593 4.51511 R7 5.13434 0.00009 0.00000 -0.01941 -0.01992 5.11442 R8 4.68445 0.00004 0.00000 -0.02380 -0.02327 4.66117 R9 4.48271 0.00047 0.00000 0.03390 0.03390 4.51661 R10 5.38947 0.00052 0.00000 -0.00856 -0.00875 5.38072 R11 2.61769 0.00000 0.00000 0.00625 0.00764 2.62533 R12 2.03262 -0.00004 0.00000 0.00057 0.00057 2.03319 R13 5.13425 0.00007 0.00000 -0.01961 -0.02012 5.11413 R14 5.38579 0.00052 0.00000 -0.00696 -0.00714 5.37865 R15 5.40473 0.00076 0.00000 0.03905 0.03891 5.44364 R16 4.97491 0.00039 0.00000 0.03472 0.03323 5.00814 R17 4.99510 0.00092 0.00000 0.10881 0.10833 5.10343 R18 2.03107 0.00010 0.00000 0.00081 0.00115 2.03223 R19 2.03029 -0.00007 0.00000 0.00071 0.00095 2.03124 R20 4.97785 0.00034 0.00000 0.03274 0.03126 5.00911 R21 3.87143 -0.00057 0.00000 -0.05123 -0.05140 3.82002 R22 4.66614 0.00001 0.00000 -0.01963 -0.01921 4.64694 R23 4.57779 -0.00047 0.00000 -0.03736 -0.03715 4.54064 R24 4.66563 -0.00001 0.00000 -0.01953 -0.01914 4.64649 R25 5.00256 0.00086 0.00000 0.10430 0.10383 5.10640 R26 4.58133 -0.00049 0.00000 -0.03929 -0.03908 4.54225 R27 2.03298 -0.00015 0.00000 0.00092 0.00106 2.03405 R28 2.02747 -0.00030 0.00000 0.00298 0.00346 2.03093 R29 2.62233 -0.00027 0.00000 0.00757 0.00860 2.63093 R30 2.61771 0.00002 0.00000 0.00633 0.00770 2.62541 R31 2.03258 -0.00003 0.00000 0.00058 0.00058 2.03316 R32 2.03102 0.00009 0.00000 0.00089 0.00123 2.03225 R33 2.03013 -0.00006 0.00000 0.00080 0.00105 2.03118 A1 2.00239 -0.00023 0.00000 -0.01461 -0.01472 1.98767 A2 2.07224 -0.00005 0.00000 -0.00261 -0.00311 2.06912 A3 1.58027 -0.00001 0.00000 -0.02072 -0.01993 1.56034 A4 1.42596 0.00030 0.00000 0.02539 0.02585 1.45180 A5 2.25791 0.00008 0.00000 0.01558 0.01513 2.27304 A6 2.08510 -0.00008 0.00000 -0.00539 -0.00556 2.07953 A7 1.33453 0.00049 0.00000 0.05042 0.05075 1.38528 A8 2.07885 0.00028 0.00000 0.03923 0.03865 2.11750 A9 2.22287 0.00015 0.00000 0.01178 0.01019 2.23307 A10 0.76327 -0.00019 0.00000 -0.00310 -0.00318 0.76009 A11 0.83802 -0.00011 0.00000 0.00503 0.00519 0.84321 A12 0.85442 -0.00018 0.00000 0.00077 0.00098 0.85540 A13 2.10497 -0.00007 0.00000 -0.00420 -0.00534 2.09964 A14 2.07309 -0.00004 0.00000 -0.00572 -0.00575 2.06734 A15 1.71952 -0.00025 0.00000 -0.02017 -0.02068 1.69884 A16 1.86731 -0.00020 0.00000 -0.00586 -0.00704 1.86027 A17 2.05991 -0.00003 0.00000 0.00108 0.00164 2.06155 A18 1.65671 -0.00021 0.00000 0.00202 0.00087 1.65758 A19 1.88558 -0.00042 0.00000 -0.01651 -0.01787 1.86771 A20 1.96910 -0.00008 0.00000 -0.02412 -0.02418 1.94493 A21 1.58533 0.00000 0.00000 -0.02695 -0.02660 1.55873 A22 2.13362 -0.00001 0.00000 -0.00010 -0.00044 2.13317 A23 1.83790 0.00022 0.00000 0.02821 0.02803 1.86593 A24 1.43338 0.00027 0.00000 0.03119 0.03149 1.46488 A25 0.93365 -0.00011 0.00000 0.00029 0.00056 0.93421 A26 1.04352 -0.00014 0.00000 -0.00427 -0.00401 1.03951 A27 0.76501 -0.00021 0.00000 -0.00191 -0.00173 0.76329 A28 1.03209 -0.00016 0.00000 0.00049 0.00065 1.03274 A29 0.95587 -0.00013 0.00000 -0.00224 -0.00207 0.95380 A30 0.78857 -0.00016 0.00000 -0.01045 -0.01013 0.77844 A31 2.10090 -0.00004 0.00000 -0.00867 -0.00886 2.09204 A32 2.07498 -0.00009 0.00000 -0.00527 -0.00557 2.06941 A33 2.15299 0.00045 0.00000 0.04222 0.04058 2.19357 A34 2.00023 -0.00023 0.00000 -0.01400 -0.01514 1.98509 A35 2.28077 0.00023 0.00000 0.01597 0.01520 2.29596 A36 1.44487 0.00030 0.00000 0.03206 0.03226 1.47713 A37 1.55694 0.00011 0.00000 -0.01335 -0.01276 1.54419 A38 1.51651 -0.00009 0.00000 -0.02271 -0.02213 1.49438 A39 2.14530 0.00009 0.00000 0.01042 0.00914 2.15444 A40 0.86325 -0.00003 0.00000 -0.00284 -0.00247 0.86077 A41 0.86299 -0.00004 0.00000 -0.00075 -0.00046 0.86253 A42 0.75721 -0.00001 0.00000 0.00153 0.00127 0.75847 A43 0.76329 -0.00019 0.00000 -0.00316 -0.00324 0.76005 A44 0.83819 -0.00010 0.00000 0.00490 0.00504 0.84323 A45 1.58155 -0.00003 0.00000 -0.02166 -0.02086 1.56069 A46 1.33230 0.00050 0.00000 0.05177 0.05212 1.38443 A47 2.22318 0.00017 0.00000 0.01170 0.01008 2.23326 A48 0.85410 -0.00017 0.00000 0.00106 0.00129 0.85538 A49 1.42782 0.00028 0.00000 0.02405 0.02450 1.45232 A50 2.07647 0.00029 0.00000 0.04058 0.04005 2.11653 A51 2.25951 0.00007 0.00000 0.01449 0.01403 2.27354 A52 2.00233 -0.00023 0.00000 -0.01449 -0.01457 1.98776 A53 2.07217 -0.00005 0.00000 -0.00240 -0.00287 2.06930 A54 2.08544 -0.00009 0.00000 -0.00578 -0.00603 2.07941 A55 0.93331 -0.00011 0.00000 0.00046 0.00073 0.93404 A56 1.04290 -0.00014 0.00000 -0.00398 -0.00372 1.03918 A57 1.65563 -0.00019 0.00000 0.00272 0.00157 1.65721 A58 1.97111 -0.00009 0.00000 -0.02519 -0.02525 1.94586 A59 0.76465 -0.00021 0.00000 -0.00166 -0.00147 0.76318 A60 1.03120 -0.00015 0.00000 0.00105 0.00122 1.03242 A61 0.95488 -0.00012 0.00000 -0.00166 -0.00147 0.95341 A62 1.88380 -0.00040 0.00000 -0.01538 -0.01670 1.86711 A63 1.58747 -0.00001 0.00000 -0.02804 -0.02772 1.55976 A64 0.78826 -0.00016 0.00000 -0.01029 -0.00997 0.77829 A65 2.13615 -0.00002 0.00000 -0.00139 -0.00174 2.13441 A66 1.71934 -0.00026 0.00000 -0.02014 -0.02067 1.69867 A67 1.83989 0.00022 0.00000 0.02722 0.02705 1.86694 A68 1.86664 -0.00020 0.00000 -0.00561 -0.00679 1.85985 A69 1.43587 0.00027 0.00000 0.02988 0.03021 1.46608 A70 2.10505 -0.00006 0.00000 -0.00423 -0.00535 2.09970 A71 2.07305 -0.00004 0.00000 -0.00571 -0.00577 2.06728 A72 2.06014 -0.00003 0.00000 0.00102 0.00156 2.06170 A73 0.86351 -0.00003 0.00000 -0.00305 -0.00269 0.86083 A74 0.86322 -0.00005 0.00000 -0.00093 -0.00065 0.86257 A75 2.28148 0.00023 0.00000 0.01566 0.01487 2.29635 A76 0.75697 -0.00001 0.00000 0.00168 0.00143 0.75840 A77 2.15460 0.00043 0.00000 0.04116 0.03952 2.19412 A78 1.44512 0.00032 0.00000 0.03201 0.03222 1.47734 A79 1.51451 -0.00008 0.00000 -0.02168 -0.02110 1.49341 A80 1.55754 0.00012 0.00000 -0.01352 -0.01293 1.54461 A81 2.14282 0.00009 0.00000 0.01174 0.01047 2.15329 A82 2.10130 -0.00004 0.00000 -0.00884 -0.00901 2.09229 A83 2.07448 -0.00010 0.00000 -0.00493 -0.00523 2.06924 A84 2.00039 -0.00023 0.00000 -0.01415 -0.01531 1.98508 D1 -3.05883 0.00011 0.00000 -0.00827 -0.00771 -3.06654 D2 -0.24193 -0.00036 0.00000 -0.03886 -0.03860 -0.28053 D3 -2.20989 -0.00045 0.00000 -0.05737 -0.05658 -2.26646 D4 -1.81713 -0.00056 0.00000 -0.07072 -0.07012 -1.88725 D5 0.62286 0.00091 0.00000 0.04160 0.04159 0.66445 D6 -2.84343 0.00043 0.00000 0.01102 0.01071 -2.83273 D7 1.47180 0.00035 0.00000 -0.00750 -0.00727 1.46453 D8 1.86456 0.00023 0.00000 -0.02085 -0.02081 1.84374 D9 -1.04120 0.00019 0.00000 -0.03265 -0.03298 -1.07418 D10 1.77570 -0.00028 0.00000 -0.06324 -0.06387 1.71183 D11 -0.19226 -0.00037 0.00000 -0.08175 -0.08184 -0.27410 D12 0.20050 -0.00049 0.00000 -0.09510 -0.09539 0.10511 D13 2.50813 0.00009 0.00000 0.00948 0.01004 2.51817 D14 2.98283 0.00005 0.00000 0.00429 0.00469 2.98752 D15 1.97373 0.00057 0.00000 0.07019 0.06996 2.04368 D16 -2.15842 0.00039 0.00000 0.06333 0.06330 -2.09512 D17 -3.01081 -0.00034 0.00000 -0.06552 -0.06521 -3.07602 D18 -2.53612 -0.00037 0.00000 -0.07071 -0.07055 -2.60667 D19 2.73797 0.00015 0.00000 -0.00481 -0.00529 2.73268 D20 -1.39418 -0.00003 0.00000 -0.01166 -0.01195 -1.40612 D21 2.23140 -0.00022 0.00000 -0.05826 -0.05766 2.17374 D22 2.70609 -0.00025 0.00000 -0.06344 -0.06301 2.64309 D23 1.69699 0.00027 0.00000 0.00245 0.00226 1.69925 D24 -2.43515 0.00009 0.00000 -0.00440 -0.00440 -2.43955 D25 1.89089 0.00024 0.00000 0.04947 0.04941 1.94030 D26 -3.12463 -0.00002 0.00000 -0.01256 -0.01329 -3.13791 D27 -0.48938 -0.00089 0.00000 -0.07795 -0.07824 -0.56762 D28 1.37463 -0.00075 0.00000 -0.08211 -0.08350 1.29113 D29 0.33927 0.00046 0.00000 0.01902 0.01884 0.35811 D30 2.97452 -0.00041 0.00000 -0.04637 -0.04612 2.92840 D31 -1.44465 -0.00027 0.00000 -0.05053 -0.05138 -1.49603 D32 2.41854 0.00021 0.00000 -0.00816 -0.00891 2.40963 D33 -1.22939 -0.00066 0.00000 -0.07355 -0.07387 -1.30326 D34 0.63461 -0.00052 0.00000 -0.07771 -0.07913 0.55549 D35 2.10186 0.00019 0.00000 -0.02321 -0.02321 2.07865 D36 -1.54608 -0.00068 0.00000 -0.08859 -0.08817 -1.63424 D37 0.31793 -0.00054 0.00000 -0.09276 -0.09343 0.22451 D38 2.73721 0.00015 0.00000 -0.00436 -0.00484 2.73238 D39 1.69613 0.00028 0.00000 0.00308 0.00288 1.69901 D40 1.97283 0.00058 0.00000 0.07101 0.07076 2.04359 D41 -1.39535 -0.00003 0.00000 -0.01112 -0.01139 -1.40675 D42 -2.43644 0.00010 0.00000 -0.00367 -0.00367 -2.44011 D43 -2.15974 0.00040 0.00000 0.06425 0.06420 -2.09553 D44 -3.01098 -0.00033 0.00000 -0.06541 -0.06508 -3.07606 D45 2.23112 -0.00021 0.00000 -0.05797 -0.05736 2.17376 D46 2.50782 0.00009 0.00000 0.00996 0.01052 2.51834 D47 -2.53602 -0.00037 0.00000 -0.07077 -0.07061 -2.60663 D48 2.70608 -0.00024 0.00000 -0.06333 -0.06289 2.64319 D49 2.98278 0.00006 0.00000 0.00459 0.00498 2.98776 D50 1.03868 -0.00029 0.00000 -0.05706 -0.05673 0.98195 D51 -2.44130 0.00010 0.00000 0.01218 0.01216 -2.42914 D52 2.41190 -0.00002 0.00000 0.00417 0.00424 2.41614 D53 2.95624 0.00044 0.00000 0.07429 0.07423 3.03047 D54 -1.55507 -0.00024 0.00000 -0.05019 -0.05022 -1.60529 D55 -2.98506 -0.00036 0.00000 -0.05821 -0.05814 -3.04320 D56 -2.44071 0.00010 0.00000 0.01192 0.01185 -2.42887 D57 -2.98611 -0.00034 0.00000 -0.05760 -0.05751 -3.04363 D58 1.86708 -0.00046 0.00000 -0.06562 -0.06543 1.80166 D59 2.41143 -0.00001 0.00000 0.00451 0.00456 2.41599 D60 -2.64020 -0.00022 0.00000 -0.02358 -0.02383 -2.66403 D61 -1.62478 -0.00020 0.00000 -0.01933 -0.02024 -1.64502 D62 -2.33348 0.00012 0.00000 0.05519 0.05451 -2.27897 D63 1.49495 -0.00015 0.00000 -0.01883 -0.01842 1.47653 D64 2.51038 -0.00013 0.00000 -0.01458 -0.01483 2.49555 D65 1.80168 0.00020 0.00000 0.05994 0.05992 1.86160 D66 -2.91511 -0.00041 0.00000 -0.06831 -0.06778 -2.98289 D67 -1.89968 -0.00039 0.00000 -0.06406 -0.06419 -1.96387 D68 -2.60838 -0.00007 0.00000 0.01046 0.01056 -2.59782 D69 2.91923 -0.00035 0.00000 -0.06972 -0.06929 2.84993 D70 -2.34853 -0.00033 0.00000 -0.06547 -0.06571 -2.41424 D71 -3.05723 -0.00001 0.00000 0.00905 0.00904 -3.04819 D72 -2.60711 -0.00008 0.00000 0.00976 0.00986 -2.59725 D73 -3.05607 -0.00002 0.00000 0.00845 0.00845 -3.04761 D74 -2.33274 0.00012 0.00000 0.05479 0.05410 -2.27864 D75 1.80183 0.00019 0.00000 0.05989 0.05988 1.86171 D76 -2.91488 -0.00041 0.00000 -0.06847 -0.06793 -2.98281 D77 2.91936 -0.00035 0.00000 -0.06979 -0.06934 2.85002 D78 -2.64050 -0.00022 0.00000 -0.02345 -0.02369 -2.66419 D79 1.49407 -0.00014 0.00000 -0.01834 -0.01791 1.47616 D80 -1.89888 -0.00040 0.00000 -0.06462 -0.06476 -1.96364 D81 -2.34784 -0.00034 0.00000 -0.06594 -0.06617 -2.41400 D82 -1.62451 -0.00021 0.00000 -0.01960 -0.02052 -1.64503 D83 2.51006 -0.00013 0.00000 -0.01449 -0.01474 2.49532 D84 2.18107 -0.00028 0.00000 -0.05326 -0.05299 2.12807 D85 0.78108 0.00021 0.00000 0.03881 0.03852 0.81961 D86 -0.19121 -0.00038 0.00000 -0.08229 -0.08236 -0.27357 D87 0.20125 -0.00050 0.00000 -0.09543 -0.09570 0.10555 D88 -1.03884 0.00017 0.00000 -0.03398 -0.03428 -1.07312 D89 1.77900 -0.00031 0.00000 -0.06497 -0.06556 1.71344 D90 -2.21111 -0.00044 0.00000 -0.05654 -0.05575 -2.26686 D91 -1.81865 -0.00056 0.00000 -0.06968 -0.06909 -1.88774 D92 -3.05874 0.00011 0.00000 -0.00823 -0.00767 -3.06641 D93 -0.24089 -0.00037 0.00000 -0.03922 -0.03896 -0.27985 D94 1.47018 0.00036 0.00000 -0.00654 -0.00632 1.46386 D95 1.86264 0.00025 0.00000 -0.01968 -0.01967 1.84297 D96 0.62255 0.00091 0.00000 0.04177 0.04175 0.66430 D97 -2.84279 0.00044 0.00000 0.01078 0.01047 -2.83232 D98 0.63395 -0.00053 0.00000 -0.07754 -0.07892 0.55503 D99 2.41975 0.00021 0.00000 -0.00883 -0.00959 2.41016 D100 -1.22802 -0.00066 0.00000 -0.07424 -0.07457 -1.30259 D101 0.31710 -0.00055 0.00000 -0.09239 -0.09305 0.22405 D102 2.10290 0.00019 0.00000 -0.02369 -0.02372 2.07918 D103 -1.54487 -0.00068 0.00000 -0.08909 -0.08870 -1.63357 D104 1.37306 -0.00075 0.00000 -0.08147 -0.08282 1.29024 D105 -3.12433 -0.00002 0.00000 -0.01276 -0.01349 -3.13781 D106 -0.48890 -0.00088 0.00000 -0.07817 -0.07847 -0.56738 D107 -1.44712 -0.00028 0.00000 -0.04950 -0.05031 -1.49742 D108 0.33868 0.00046 0.00000 0.01921 0.01902 0.35770 D109 2.97410 -0.00041 0.00000 -0.04619 -0.04596 2.92814 Item Value Threshold Converged? Maximum Force 0.000919 0.000450 NO RMS Force 0.000323 0.000300 NO Maximum Displacement 0.124026 0.001800 NO RMS Displacement 0.025621 0.001200 NO Predicted change in Energy=-1.652336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.145303 0.912738 -0.209866 2 1 0 -0.296594 1.872186 0.253940 3 1 0 -0.373922 0.896079 -1.259945 4 6 0 -0.359861 -0.234477 0.549115 5 6 0 -0.090069 -1.488514 0.015583 6 1 0 -0.409760 -0.138915 1.619621 7 1 0 -0.261587 -2.370238 0.606892 8 1 0 -0.233136 -1.640112 -1.038899 9 6 0 1.872594 0.928477 -0.444691 10 1 0 1.982270 1.732519 -1.151840 11 1 0 2.094074 1.207397 0.569299 12 6 0 2.145735 -0.370150 -0.865708 13 6 0 1.930737 -1.444052 -0.010905 14 1 0 2.199341 -0.565748 -1.922325 15 1 0 2.147351 -2.444049 -0.341978 16 1 0 2.072925 -1.297323 1.044352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076358 0.000000 3 H 1.074807 1.802946 0.000000 4 C 1.392189 2.128183 2.133320 0.000000 5 C 2.412445 3.375467 2.719160 1.389263 0.000000 6 H 2.126719 2.433602 3.060131 1.075920 2.120508 7 H 3.385048 4.257225 3.763845 2.138801 1.075408 8 H 2.685527 3.743221 2.549696 2.124537 1.074887 9 C 2.031576 2.466587 2.390089 2.706283 3.147339 10 H 2.466967 2.681221 2.502590 3.499700 4.004063 11 H 2.389296 2.501338 3.087727 2.846262 3.513548 12 C 2.706435 3.499522 2.847355 2.880650 2.650705 13 C 3.147061 4.003572 3.513940 2.650195 2.021469 14 H 3.258188 4.112097 3.032716 3.573131 3.138213 15 H 4.067153 4.995785 4.284383 3.458665 2.459054 16 H 3.373125 4.035487 4.013460 2.700619 2.402803 6 7 8 9 10 6 H 0.000000 7 H 2.454868 0.000000 8 H 3.058188 1.800700 0.000000 9 C 3.257276 4.067195 3.374142 0.000000 10 H 4.111577 4.996063 4.036759 1.076370 0.000000 11 H 3.030663 4.283693 4.013791 1.074721 1.802935 12 C 3.572238 3.458917 2.702190 1.392226 2.128335 13 C 3.136865 2.458817 2.403655 2.412560 3.375647 14 H 4.419838 3.963495 2.802079 2.126705 2.433680 15 H 3.962364 2.590132 2.607438 3.385258 4.257564 16 H 2.799386 2.606236 3.126557 2.685436 3.743184 11 12 13 14 15 11 H 0.000000 12 C 2.133206 0.000000 13 C 2.719099 1.389309 0.000000 14 H 3.059953 1.075905 2.120635 0.000000 15 H 3.763817 2.139008 1.075418 2.455242 0.000000 16 H 2.549460 2.124449 1.074856 3.058163 1.800676 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992598 1.214592 0.208143 2 1 0 1.300922 2.105317 -0.311560 3 1 0 0.878604 1.346926 1.268663 4 6 0 1.412768 -0.019689 -0.279913 5 6 0 0.964290 -1.195601 0.308432 6 1 0 1.799031 -0.069743 -1.282858 7 1 0 1.296011 -2.145164 -0.072085 8 1 0 0.765093 -1.198431 1.364696 9 6 0 -0.995896 1.212032 -0.208016 10 1 0 -1.306920 2.101991 0.311415 11 1 0 -0.881370 1.344526 -1.268372 12 6 0 -1.412998 -0.023462 0.279708 13 6 0 -0.960808 -1.198189 -0.308273 14 1 0 -1.800358 -0.074464 1.282165 15 1 0 -1.290121 -2.148790 0.071774 16 1 0 -0.760626 -1.200265 -1.364321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862139 4.0221776 2.4719816 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6005878982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618475521 A.U. after 11 cycles Convg = 0.8225D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000208599 -0.002006155 0.001083802 2 1 -0.000329964 0.000010070 -0.000732196 3 1 0.000307902 -0.000661877 0.000495521 4 6 -0.000097251 0.002179329 -0.002208211 5 6 0.000943805 0.000363277 0.000123433 6 1 -0.000259220 0.000224196 -0.000206445 7 1 0.000249112 0.000439821 0.001194779 8 1 -0.000476307 -0.000461009 0.000700886 9 6 0.000268248 -0.002283872 -0.000505475 10 1 0.000320949 0.000204461 0.000701249 11 1 -0.000224423 -0.000749280 -0.000250241 12 6 -0.000036474 0.002685660 0.001503504 13 6 -0.000973392 0.000308106 -0.000210840 14 1 0.000221606 0.000264969 0.000129225 15 1 -0.000257586 0.000108170 -0.001283848 16 1 0.000551593 -0.000625865 -0.000535144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685660 RMS 0.000917126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001481899 RMS 0.000239525 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02726 0.00187 0.00625 0.00720 0.00799 Eigenvalues --- 0.00814 0.01041 0.01046 0.01205 0.01208 Eigenvalues --- 0.01227 0.01232 0.01245 0.01433 0.01465 Eigenvalues --- 0.01622 0.01649 0.01898 0.02182 0.02650 Eigenvalues --- 0.03094 0.03391 0.03603 0.04498 0.05274 Eigenvalues --- 0.05843 0.06063 0.07208 0.17946 0.21604 Eigenvalues --- 0.23965 0.25864 0.26191 0.26558 0.27898 Eigenvalues --- 0.28215 0.30640 0.30774 0.32038 0.33130 Eigenvalues --- 0.39027 0.39073 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.30818 -0.29848 -0.19986 -0.19558 0.17977 R23 R24 R22 D7 D94 1 0.17729 0.17061 0.16680 0.12769 0.12686 RFO step: Lambda0=1.898391782D-05 Lambda=-9.54141665D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02494539 RMS(Int)= 0.00085689 Iteration 2 RMS(Cart)= 0.00043595 RMS(Int)= 0.00046280 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00046280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03402 -0.00032 0.00000 -0.00030 -0.00015 2.03387 R2 2.03109 -0.00045 0.00000 -0.00044 -0.00022 2.03087 R3 2.63086 -0.00148 0.00000 -0.00104 -0.00017 2.63069 R4 3.83912 0.00038 0.00000 -0.01875 -0.01881 3.82031 R5 4.66189 0.00024 0.00000 -0.01987 -0.01951 4.64238 R6 4.51511 0.00004 0.00000 0.00716 0.00739 4.52251 R7 5.11442 -0.00052 0.00000 -0.03353 -0.03412 5.08030 R8 4.66117 0.00024 0.00000 -0.01946 -0.01911 4.64207 R9 4.51661 0.00001 0.00000 0.00605 0.00626 4.52288 R10 5.38072 -0.00063 0.00000 -0.06865 -0.06897 5.31175 R11 2.62533 -0.00037 0.00000 0.00054 0.00162 2.62695 R12 2.03319 -0.00017 0.00000 0.00015 0.00015 2.03334 R13 5.11413 -0.00051 0.00000 -0.03302 -0.03360 5.08053 R14 5.37865 -0.00062 0.00000 -0.06701 -0.06732 5.31133 R15 5.44364 -0.00018 0.00000 -0.00232 -0.00244 5.44120 R16 5.00814 -0.00010 0.00000 0.02623 0.02531 5.03345 R17 5.10343 0.00021 0.00000 0.08575 0.08533 5.18876 R18 2.03223 0.00015 0.00000 0.00055 0.00089 2.03312 R19 2.03124 -0.00024 0.00000 -0.00006 0.00008 2.03132 R20 5.00911 -0.00012 0.00000 0.02571 0.02479 5.03389 R21 3.82002 -0.00008 0.00000 -0.00674 -0.00693 3.81309 R22 4.64694 0.00004 0.00000 -0.01036 -0.01005 4.63689 R23 4.54064 -0.00019 0.00000 -0.00833 -0.00804 4.53260 R24 4.64649 0.00005 0.00000 -0.00979 -0.00949 4.63700 R25 5.10640 0.00019 0.00000 0.08371 0.08329 5.18969 R26 4.54225 -0.00019 0.00000 -0.00945 -0.00917 4.53309 R27 2.03405 -0.00034 0.00000 -0.00031 -0.00017 2.03388 R28 2.03093 -0.00042 0.00000 -0.00045 -0.00021 2.03072 R29 2.63093 -0.00148 0.00000 -0.00108 -0.00020 2.63072 R30 2.62541 -0.00038 0.00000 0.00051 0.00159 2.62701 R31 2.03316 -0.00016 0.00000 0.00016 0.00016 2.03333 R32 2.03225 0.00013 0.00000 0.00059 0.00093 2.03317 R33 2.03118 -0.00024 0.00000 -0.00008 0.00008 2.03126 A1 1.98767 -0.00007 0.00000 -0.00129 -0.00123 1.98645 A2 2.06912 -0.00006 0.00000 0.00448 0.00435 2.07347 A3 1.56034 0.00004 0.00000 -0.02590 -0.02532 1.53502 A4 1.45180 0.00016 0.00000 0.02134 0.02190 1.47370 A5 2.27304 -0.00020 0.00000 0.00879 0.00820 2.28124 A6 2.07953 0.00008 0.00000 -0.00501 -0.00477 2.07476 A7 1.38528 0.00005 0.00000 0.03248 0.03304 1.41832 A8 2.11750 -0.00015 0.00000 0.02015 0.01921 2.13672 A9 2.23307 -0.00001 0.00000 -0.00171 -0.00325 2.22981 A10 0.76009 -0.00019 0.00000 0.00086 0.00089 0.76098 A11 0.84321 -0.00033 0.00000 0.00611 0.00635 0.84956 A12 0.85540 -0.00031 0.00000 0.00199 0.00229 0.85769 A13 2.09964 -0.00004 0.00000 0.00116 0.00051 2.10014 A14 2.06734 0.00001 0.00000 -0.00331 -0.00321 2.06413 A15 1.69884 -0.00012 0.00000 -0.01046 -0.01096 1.68788 A16 1.86027 -0.00006 0.00000 0.00447 0.00352 1.86379 A17 2.06155 0.00000 0.00000 0.00071 0.00109 2.06263 A18 1.65758 -0.00023 0.00000 0.01309 0.01243 1.67000 A19 1.86771 -0.00030 0.00000 -0.00020 -0.00121 1.86650 A20 1.94493 -0.00002 0.00000 -0.02362 -0.02372 1.92121 A21 1.55873 0.00002 0.00000 -0.02854 -0.02834 1.53039 A22 2.13317 -0.00006 0.00000 -0.00088 -0.00114 2.13204 A23 1.86593 0.00007 0.00000 0.02091 0.02077 1.88671 A24 1.46488 0.00011 0.00000 0.02382 0.02413 1.48900 A25 0.93421 -0.00030 0.00000 0.00114 0.00141 0.93562 A26 1.03951 -0.00026 0.00000 -0.00059 -0.00035 1.03916 A27 0.76329 -0.00026 0.00000 0.00352 0.00372 0.76701 A28 1.03274 -0.00030 0.00000 0.00222 0.00241 1.03515 A29 0.95380 -0.00025 0.00000 0.00077 0.00096 0.95476 A30 0.77844 -0.00010 0.00000 -0.00435 -0.00413 0.77432 A31 2.09204 -0.00006 0.00000 -0.00749 -0.00756 2.08448 A32 2.06941 0.00003 0.00000 0.00292 0.00332 2.07273 A33 2.19357 0.00014 0.00000 0.02025 0.01855 2.21213 A34 1.98509 -0.00005 0.00000 -0.00204 -0.00227 1.98282 A35 2.29596 -0.00005 0.00000 -0.00359 -0.00445 2.29152 A36 1.47713 0.00010 0.00000 0.01942 0.02025 1.49738 A37 1.54419 -0.00009 0.00000 -0.03045 -0.02997 1.51422 A38 1.49438 -0.00013 0.00000 -0.02976 -0.02929 1.46509 A39 2.15444 -0.00003 0.00000 -0.00121 -0.00245 2.15199 A40 0.86077 -0.00006 0.00000 -0.00389 -0.00358 0.85719 A41 0.86253 -0.00009 0.00000 -0.00150 -0.00107 0.86146 A42 0.75847 -0.00002 0.00000 0.00123 0.00121 0.75969 A43 0.76005 -0.00020 0.00000 0.00090 0.00093 0.76097 A44 0.84323 -0.00033 0.00000 0.00603 0.00627 0.84950 A45 1.56069 0.00004 0.00000 -0.02611 -0.02551 1.53517 A46 1.38443 0.00006 0.00000 0.03318 0.03375 1.41818 A47 2.23326 -0.00001 0.00000 -0.00199 -0.00354 2.22972 A48 0.85538 -0.00031 0.00000 0.00203 0.00234 0.85773 A49 1.45232 0.00016 0.00000 0.02096 0.02152 1.47384 A50 2.11653 -0.00014 0.00000 0.02092 0.02001 2.13654 A51 2.27354 -0.00020 0.00000 0.00844 0.00785 2.28139 A52 1.98776 -0.00006 0.00000 -0.00128 -0.00119 1.98657 A53 2.06930 -0.00005 0.00000 0.00449 0.00437 2.07367 A54 2.07941 0.00005 0.00000 -0.00510 -0.00491 2.07450 A55 0.93404 -0.00030 0.00000 0.00126 0.00153 0.93557 A56 1.03918 -0.00025 0.00000 -0.00038 -0.00014 1.03904 A57 1.65721 -0.00023 0.00000 0.01328 0.01262 1.66983 A58 1.94586 -0.00003 0.00000 -0.02425 -0.02435 1.92152 A59 0.76318 -0.00026 0.00000 0.00367 0.00388 0.76706 A60 1.03242 -0.00030 0.00000 0.00253 0.00273 1.03515 A61 0.95341 -0.00024 0.00000 0.00110 0.00130 0.95471 A62 1.86711 -0.00029 0.00000 0.00024 -0.00074 1.86636 A63 1.55976 0.00002 0.00000 -0.02925 -0.02907 1.53068 A64 0.77829 -0.00010 0.00000 -0.00427 -0.00404 0.77424 A65 2.13441 -0.00006 0.00000 -0.00177 -0.00202 2.13239 A66 1.69867 -0.00011 0.00000 -0.01021 -0.01072 1.68795 A67 1.86694 0.00006 0.00000 0.02016 0.02003 1.88697 A68 1.85985 -0.00006 0.00000 0.00487 0.00391 1.86375 A69 1.46608 0.00010 0.00000 0.02293 0.02324 1.48932 A70 2.09970 -0.00003 0.00000 0.00113 0.00048 2.10018 A71 2.06728 0.00000 0.00000 -0.00323 -0.00313 2.06415 A72 2.06170 0.00000 0.00000 0.00057 0.00095 2.06265 A73 0.86083 -0.00006 0.00000 -0.00392 -0.00360 0.85722 A74 0.86257 -0.00009 0.00000 -0.00152 -0.00110 0.86147 A75 2.29635 -0.00004 0.00000 -0.00398 -0.00485 2.29149 A76 0.75840 -0.00002 0.00000 0.00124 0.00122 0.75962 A77 2.19412 0.00014 0.00000 0.01986 0.01818 2.21230 A78 1.47734 0.00010 0.00000 0.01915 0.01997 1.49731 A79 1.49341 -0.00012 0.00000 -0.02903 -0.02856 1.46485 A80 1.54461 -0.00009 0.00000 -0.03093 -0.03044 1.51417 A81 2.15329 -0.00003 0.00000 -0.00037 -0.00162 2.15167 A82 2.09229 -0.00006 0.00000 -0.00777 -0.00785 2.08444 A83 2.06924 0.00003 0.00000 0.00312 0.00353 2.07277 A84 1.98508 -0.00004 0.00000 -0.00195 -0.00219 1.98289 D1 -3.06654 0.00005 0.00000 -0.01976 -0.01923 -3.08577 D2 -0.28053 -0.00004 0.00000 -0.02416 -0.02404 -0.30457 D3 -2.26646 -0.00005 0.00000 -0.04119 -0.04061 -2.30707 D4 -1.88725 -0.00014 0.00000 -0.05370 -0.05347 -1.94072 D5 0.66445 0.00017 0.00000 -0.01606 -0.01585 0.64860 D6 -2.83273 0.00008 0.00000 -0.02045 -0.02065 -2.85338 D7 1.46453 0.00007 0.00000 -0.03748 -0.03722 1.42731 D8 1.84374 -0.00002 0.00000 -0.05000 -0.05009 1.79366 D9 -1.07418 0.00004 0.00000 -0.05744 -0.05727 -1.13145 D10 1.71183 -0.00005 0.00000 -0.06184 -0.06207 1.64976 D11 -0.27410 -0.00006 0.00000 -0.07887 -0.07864 -0.35274 D12 0.10511 -0.00015 0.00000 -0.09138 -0.09151 0.01361 D13 2.51817 0.00021 0.00000 0.01726 0.01761 2.53579 D14 2.98752 0.00022 0.00000 0.01139 0.01164 2.99916 D15 2.04368 0.00034 0.00000 0.06170 0.06177 2.10545 D16 -2.09512 0.00021 0.00000 0.06064 0.06064 -2.03448 D17 -3.07602 0.00000 0.00000 -0.06082 -0.06067 -3.13669 D18 -2.60667 0.00000 0.00000 -0.06669 -0.06664 -2.67331 D19 2.73268 0.00012 0.00000 -0.01638 -0.01652 2.71616 D20 -1.40612 0.00000 0.00000 -0.01744 -0.01765 -1.42377 D21 2.17374 -0.00005 0.00000 -0.05808 -0.05770 2.11604 D22 2.64309 -0.00005 0.00000 -0.06394 -0.06367 2.57942 D23 1.69925 0.00007 0.00000 -0.01364 -0.01354 1.68570 D24 -2.43955 -0.00005 0.00000 -0.01469 -0.01467 -2.45423 D25 1.94030 0.00011 0.00000 0.05130 0.05123 1.99153 D26 -3.13791 -0.00009 0.00000 -0.02361 -0.02422 3.12105 D27 -0.56762 -0.00025 0.00000 -0.03679 -0.03713 -0.60475 D28 1.29113 -0.00030 0.00000 -0.06170 -0.06253 1.22861 D29 0.35811 -0.00001 0.00000 -0.01842 -0.01856 0.33955 D30 2.92840 -0.00016 0.00000 -0.03160 -0.03147 2.89693 D31 -1.49603 -0.00021 0.00000 -0.05651 -0.05687 -1.55290 D32 2.40963 -0.00018 0.00000 -0.03789 -0.03845 2.37118 D33 -1.30326 -0.00034 0.00000 -0.05107 -0.05136 -1.35462 D34 0.55549 -0.00038 0.00000 -0.07598 -0.07676 0.47873 D35 2.07865 -0.00016 0.00000 -0.05248 -0.05275 2.02590 D36 -1.63424 -0.00031 0.00000 -0.06566 -0.06566 -1.69990 D37 0.22451 -0.00036 0.00000 -0.09057 -0.09106 0.13345 D38 2.73238 0.00012 0.00000 -0.01610 -0.01624 2.71614 D39 1.69901 0.00008 0.00000 -0.01343 -0.01334 1.68568 D40 2.04359 0.00034 0.00000 0.06191 0.06197 2.10556 D41 -1.40675 0.00000 0.00000 -0.01688 -0.01709 -1.42384 D42 -2.44011 -0.00004 0.00000 -0.01421 -0.01419 -2.45430 D43 -2.09553 0.00021 0.00000 0.06114 0.06112 -2.03441 D44 -3.07606 0.00000 0.00000 -0.06074 -0.06058 -3.13664 D45 2.17376 -0.00004 0.00000 -0.05807 -0.05768 2.11608 D46 2.51834 0.00021 0.00000 0.01728 0.01763 2.53597 D47 -2.60663 0.00000 0.00000 -0.06666 -0.06662 -2.67325 D48 2.64319 -0.00004 0.00000 -0.06399 -0.06372 2.57947 D49 2.98776 0.00021 0.00000 0.01136 0.01159 2.99936 D50 0.98195 0.00004 0.00000 -0.04870 -0.04844 0.93352 D51 -2.42914 -0.00007 0.00000 0.00516 0.00513 -2.42401 D52 2.41614 0.00002 0.00000 0.00261 0.00268 2.41882 D53 3.03047 0.00025 0.00000 0.06313 0.06307 3.09354 D54 -1.60529 -0.00039 0.00000 -0.05314 -0.05315 -1.65845 D55 -3.04320 -0.00031 0.00000 -0.05568 -0.05561 -3.09880 D56 -2.42887 -0.00008 0.00000 0.00484 0.00478 -2.42408 D57 -3.04363 -0.00029 0.00000 -0.05533 -0.05525 -3.09887 D58 1.80166 -0.00021 0.00000 -0.05788 -0.05770 1.74395 D59 2.41599 0.00002 0.00000 0.00264 0.00269 2.41867 D60 -2.66403 -0.00013 0.00000 -0.02142 -0.02135 -2.68539 D61 -1.64502 -0.00009 0.00000 -0.01708 -0.01738 -1.66240 D62 -2.27897 0.00027 0.00000 0.06826 0.06781 -2.21116 D63 1.47653 -0.00011 0.00000 -0.02041 -0.02009 1.45644 D64 2.49555 -0.00007 0.00000 -0.01607 -0.01612 2.47943 D65 1.86160 0.00030 0.00000 0.06927 0.06907 1.93067 D66 -2.98289 -0.00022 0.00000 -0.06412 -0.06379 -3.04668 D67 -1.96387 -0.00018 0.00000 -0.05978 -0.05982 -2.02369 D68 -2.59782 0.00019 0.00000 0.02557 0.02537 -2.57245 D69 2.84993 -0.00027 0.00000 -0.06888 -0.06859 2.78135 D70 -2.41424 -0.00023 0.00000 -0.06454 -0.06461 -2.47885 D71 -3.04819 0.00014 0.00000 0.02080 0.02058 -3.02761 D72 -2.59725 0.00018 0.00000 0.02498 0.02480 -2.57245 D73 -3.04761 0.00014 0.00000 0.02020 0.01999 -3.02762 D74 -2.27864 0.00026 0.00000 0.06787 0.06742 -2.21122 D75 1.86171 0.00029 0.00000 0.06894 0.06876 1.93047 D76 -2.98281 -0.00022 0.00000 -0.06425 -0.06393 -3.04673 D77 2.85002 -0.00026 0.00000 -0.06903 -0.06873 2.78129 D78 -2.66419 -0.00014 0.00000 -0.02136 -0.02130 -2.68550 D79 1.47616 -0.00011 0.00000 -0.02029 -0.01996 1.45620 D80 -1.96364 -0.00018 0.00000 -0.05995 -0.05999 -2.02364 D81 -2.41400 -0.00022 0.00000 -0.06473 -0.06480 -2.47880 D82 -1.64503 -0.00010 0.00000 -0.01706 -0.01737 -1.66240 D83 2.49532 -0.00007 0.00000 -0.01599 -0.01603 2.47929 D84 2.12807 -0.00022 0.00000 -0.05530 -0.05510 2.07297 D85 0.81961 0.00021 0.00000 0.04433 0.04419 0.86380 D86 -0.27357 -0.00005 0.00000 -0.07919 -0.07894 -0.35251 D87 0.10555 -0.00014 0.00000 -0.09161 -0.09171 0.01384 D88 -1.07312 0.00004 0.00000 -0.05814 -0.05794 -1.13106 D89 1.71344 -0.00005 0.00000 -0.06287 -0.06308 1.65036 D90 -2.26686 -0.00005 0.00000 -0.04091 -0.04033 -2.30719 D91 -1.88774 -0.00014 0.00000 -0.05333 -0.05310 -1.94085 D92 -3.06641 0.00004 0.00000 -0.01986 -0.01934 -3.08575 D93 -0.27985 -0.00005 0.00000 -0.02459 -0.02447 -0.30432 D94 1.46386 0.00007 0.00000 -0.03708 -0.03683 1.42703 D95 1.84297 -0.00002 0.00000 -0.04950 -0.04960 1.79338 D96 0.66430 0.00016 0.00000 -0.01603 -0.01583 0.64848 D97 -2.83232 0.00007 0.00000 -0.02076 -0.02096 -2.85329 D98 0.55503 -0.00038 0.00000 -0.07558 -0.07633 0.47871 D99 2.41016 -0.00018 0.00000 -0.03844 -0.03900 2.37117 D100 -1.30259 -0.00034 0.00000 -0.05159 -0.05189 -1.35448 D101 0.22405 -0.00035 0.00000 -0.09015 -0.09061 0.13344 D102 2.07918 -0.00015 0.00000 -0.05300 -0.05328 2.02590 D103 -1.63357 -0.00031 0.00000 -0.06616 -0.06617 -1.69974 D104 1.29024 -0.00029 0.00000 -0.06091 -0.06171 1.22853 D105 -3.13781 -0.00009 0.00000 -0.02376 -0.02438 3.12099 D106 -0.56738 -0.00025 0.00000 -0.03692 -0.03727 -0.60465 D107 -1.49742 -0.00021 0.00000 -0.05544 -0.05577 -1.55319 D108 0.35770 0.00000 0.00000 -0.01829 -0.01843 0.33927 D109 2.92814 -0.00016 0.00000 -0.03144 -0.03133 2.89681 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.125560 0.001800 NO RMS Displacement 0.024930 0.001200 NO Predicted change in Energy=-6.165349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143288 0.907578 -0.240223 2 1 0 -0.313663 1.879339 0.189924 3 1 0 -0.354254 0.855865 -1.292736 4 6 0 -0.360716 -0.221023 0.545225 5 6 0 -0.087404 -1.488454 0.043868 6 1 0 -0.410954 -0.096853 1.612852 7 1 0 -0.242754 -2.349477 0.669986 8 1 0 -0.257088 -1.679240 -1.000298 9 6 0 1.870708 0.931666 -0.413997 10 1 0 1.998372 1.757526 -1.092259 11 1 0 2.076869 1.176627 0.611808 12 6 0 2.145663 -0.356128 -0.865638 13 6 0 1.928403 -1.451689 -0.037948 14 1 0 2.197312 -0.523627 -1.927255 15 1 0 2.127802 -2.441927 -0.408422 16 1 0 2.099789 -1.344369 1.017756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076277 0.000000 3 H 1.074693 1.802062 0.000000 4 C 1.392100 2.130721 2.130218 0.000000 5 C 2.413463 3.378543 2.711743 1.390122 0.000000 6 H 2.124715 2.437114 3.058321 1.075997 2.122015 7 H 3.383310 4.256569 3.760176 2.135369 1.075880 8 H 2.698572 3.752774 2.553765 2.127387 1.074930 9 C 2.021622 2.456477 2.393404 2.688503 3.146557 10 H 2.456641 2.646571 2.527456 3.487306 4.022143 11 H 2.393207 2.527139 3.104921 2.810637 3.479841 12 C 2.688381 3.487091 2.810858 2.879361 2.663822 13 C 3.146261 4.021757 3.479916 2.663587 2.017802 14 H 3.220689 4.069605 2.969192 3.570467 3.167987 15 H 4.050349 4.999210 4.221142 3.469089 2.453735 16 H 3.418358 4.111247 4.025137 2.745775 2.398548 6 7 8 9 10 6 H 0.000000 7 H 2.447776 0.000000 8 H 3.058787 1.799797 0.000000 9 C 3.220551 4.050635 3.418786 0.000000 10 H 4.069545 4.999563 4.111802 1.076282 0.000000 11 H 2.968687 4.221072 4.025198 1.074608 1.802068 12 C 3.570213 3.469310 2.746265 1.392119 2.130865 13 C 3.167541 2.453796 2.398805 2.413529 3.378687 14 H 4.417867 4.004161 2.866839 2.124736 2.437305 15 H 4.003773 2.605963 2.572880 3.383380 4.256734 16 H 2.866054 2.572682 3.120825 2.698653 3.752892 11 12 13 14 15 11 H 0.000000 12 C 2.130004 0.000000 13 C 2.711507 1.390153 0.000000 14 H 3.058139 1.075990 2.122048 0.000000 15 H 3.759973 2.135397 1.075910 2.447766 0.000000 16 H 2.553574 2.127415 1.074896 3.058793 1.799833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981244 1.211740 0.235123 2 1 0 1.296406 2.119755 -0.249185 3 1 0 0.850777 1.309252 1.297400 4 6 0 1.412152 -0.007595 -0.280130 5 6 0 0.971277 -1.201295 0.279469 6 1 0 1.796744 -0.028882 -1.284822 7 1 0 1.298451 -2.135468 -0.142190 8 1 0 0.801565 -1.243683 1.340070 9 6 0 -0.984936 1.208954 -0.235075 10 1 0 -1.302836 2.116101 0.249078 11 1 0 -0.854572 1.306585 -1.297269 12 6 0 -1.412183 -0.011730 0.280080 13 6 0 -0.967567 -1.204105 -0.279458 14 1 0 -1.797062 -0.034208 1.284629 15 1 0 -1.291943 -2.139277 0.142221 16 1 0 -0.797455 -1.245993 -1.339982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830461 4.0350305 2.4727870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6689955601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619134519 A.U. after 11 cycles Convg = 0.5606D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000226535 -0.001647310 0.001215836 2 1 -0.000251230 -0.000116361 -0.000285894 3 1 0.000475456 -0.000227027 0.000237127 4 6 0.000483987 0.001095006 -0.001610357 5 6 -0.000206259 0.000548976 0.000376663 6 1 -0.000221478 -0.000003204 -0.000187606 7 1 0.000091457 0.000414734 0.000712574 8 1 0.000125097 0.000095516 0.000451401 9 6 0.000284404 -0.001979629 -0.000739537 10 1 0.000254259 -0.000037231 0.000304143 11 1 -0.000448610 -0.000262492 -0.000108963 12 6 -0.000542449 0.001459003 0.001246014 13 6 0.000175584 0.000421391 -0.000561585 14 1 0.000209728 0.000052762 0.000175576 15 1 -0.000097642 0.000222876 -0.000784466 16 1 -0.000105767 -0.000037009 -0.000440925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979629 RMS 0.000656607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001230590 RMS 0.000193839 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02719 0.00167 0.00624 0.00718 0.00792 Eigenvalues --- 0.00813 0.01042 0.01044 0.01202 0.01205 Eigenvalues --- 0.01226 0.01229 0.01243 0.01431 0.01461 Eigenvalues --- 0.01621 0.01646 0.01894 0.02179 0.02645 Eigenvalues --- 0.03085 0.03383 0.03589 0.04476 0.05237 Eigenvalues --- 0.05801 0.06048 0.07133 0.17854 0.21483 Eigenvalues --- 0.23863 0.25756 0.26120 0.26352 0.27783 Eigenvalues --- 0.28064 0.30564 0.30725 0.31896 0.32936 Eigenvalues --- 0.39026 0.39071 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.30946 -0.29767 -0.19874 -0.19448 0.18192 R23 R24 R22 D7 D94 1 0.17927 0.17065 0.16683 0.12865 0.12782 RFO step: Lambda0=2.773704815D-06 Lambda=-3.00463181D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01608155 RMS(Int)= 0.00035100 Iteration 2 RMS(Cart)= 0.00018214 RMS(Int)= 0.00018700 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03387 -0.00028 0.00000 -0.00053 -0.00045 2.03342 R2 2.03087 -0.00017 0.00000 -0.00111 -0.00106 2.02981 R3 2.63069 -0.00123 0.00000 -0.00236 -0.00198 2.62871 R4 3.82031 0.00028 0.00000 -0.00976 -0.00979 3.81052 R5 4.64238 0.00021 0.00000 -0.00434 -0.00422 4.63816 R6 4.52251 -0.00008 0.00000 -0.00737 -0.00723 4.51527 R7 5.08030 -0.00041 0.00000 -0.02152 -0.02176 5.05854 R8 4.64207 0.00022 0.00000 -0.00398 -0.00386 4.63821 R9 4.52288 -0.00011 0.00000 -0.00757 -0.00744 4.51544 R10 5.31175 -0.00046 0.00000 -0.05495 -0.05510 5.25665 R11 2.62695 -0.00065 0.00000 -0.00137 -0.00096 2.62599 R12 2.03334 -0.00018 0.00000 -0.00013 -0.00013 2.03321 R13 5.08053 -0.00041 0.00000 -0.02162 -0.02185 5.05868 R14 5.31133 -0.00045 0.00000 -0.05448 -0.05464 5.25670 R15 5.44120 -0.00013 0.00000 -0.00155 -0.00157 5.43964 R16 5.03345 -0.00014 0.00000 0.01878 0.01842 5.05187 R17 5.18876 -0.00013 0.00000 0.04493 0.04474 5.23350 R18 2.03312 -0.00007 0.00000 0.00046 0.00057 2.03369 R19 2.03132 -0.00023 0.00000 -0.00132 -0.00124 2.03008 R20 5.03389 -0.00015 0.00000 0.01838 0.01803 5.05192 R21 3.81309 0.00016 0.00000 0.00256 0.00249 3.81558 R22 4.63689 0.00016 0.00000 0.00554 0.00570 4.64259 R23 4.53260 -0.00014 0.00000 -0.01113 -0.01105 4.52155 R24 4.63700 0.00017 0.00000 0.00553 0.00570 4.64270 R25 5.18969 -0.00014 0.00000 0.04376 0.04358 5.23327 R26 4.53309 -0.00014 0.00000 -0.01179 -0.01171 4.52138 R27 2.03388 -0.00029 0.00000 -0.00057 -0.00048 2.03339 R28 2.03072 -0.00012 0.00000 -0.00103 -0.00098 2.02974 R29 2.63072 -0.00123 0.00000 -0.00240 -0.00202 2.62870 R30 2.62701 -0.00067 0.00000 -0.00138 -0.00097 2.62603 R31 2.03333 -0.00017 0.00000 -0.00012 -0.00012 2.03320 R32 2.03317 -0.00008 0.00000 0.00048 0.00060 2.03377 R33 2.03126 -0.00022 0.00000 -0.00129 -0.00122 2.03004 A1 1.98645 -0.00013 0.00000 -0.00068 -0.00065 1.98579 A2 2.07347 -0.00009 0.00000 0.00139 0.00129 2.07476 A3 1.53502 0.00010 0.00000 -0.01133 -0.01103 1.52399 A4 1.47370 0.00004 0.00000 0.01613 0.01631 1.49002 A5 2.28124 -0.00016 0.00000 0.00786 0.00762 2.28886 A6 2.07476 0.00021 0.00000 0.00048 0.00061 2.07537 A7 1.41832 -0.00013 0.00000 0.01427 0.01445 1.43277 A8 2.13672 -0.00019 0.00000 0.00517 0.00487 2.14158 A9 2.22981 0.00000 0.00000 -0.00430 -0.00491 2.22490 A10 0.76098 -0.00013 0.00000 0.00047 0.00049 0.76146 A11 0.84956 -0.00030 0.00000 0.00249 0.00257 0.85214 A12 0.85769 -0.00017 0.00000 0.00267 0.00282 0.86050 A13 2.10014 -0.00008 0.00000 0.00118 0.00091 2.10105 A14 2.06413 0.00006 0.00000 -0.00071 -0.00060 2.06353 A15 1.68788 -0.00018 0.00000 -0.00765 -0.00788 1.68001 A16 1.86379 -0.00014 0.00000 0.00171 0.00134 1.86513 A17 2.06263 0.00001 0.00000 0.00082 0.00091 2.06354 A18 1.67000 -0.00021 0.00000 0.00823 0.00797 1.67797 A19 1.86650 -0.00017 0.00000 0.00117 0.00077 1.86727 A20 1.92121 0.00004 0.00000 -0.00964 -0.00967 1.91154 A21 1.53039 0.00003 0.00000 -0.01289 -0.01279 1.51759 A22 2.13204 -0.00004 0.00000 0.00477 0.00467 2.13671 A23 1.88671 0.00006 0.00000 0.01834 0.01829 1.90500 A24 1.48900 0.00009 0.00000 0.02069 0.02076 1.50976 A25 0.93562 -0.00033 0.00000 -0.00004 0.00006 0.93568 A26 1.03916 -0.00029 0.00000 -0.00060 -0.00051 1.03865 A27 0.76701 -0.00015 0.00000 0.00351 0.00358 0.77060 A28 1.03515 -0.00025 0.00000 0.00268 0.00276 1.03791 A29 0.95476 -0.00023 0.00000 0.00212 0.00222 0.95698 A30 0.77432 -0.00013 0.00000 -0.00277 -0.00266 0.77165 A31 2.08448 -0.00007 0.00000 -0.00722 -0.00724 2.07724 A32 2.07273 0.00002 0.00000 0.00220 0.00235 2.07508 A33 2.21213 0.00004 0.00000 0.00877 0.00799 2.22011 A34 1.98282 0.00004 0.00000 0.00329 0.00322 1.98605 A35 2.29152 -0.00010 0.00000 -0.00120 -0.00158 2.28994 A36 1.49738 0.00012 0.00000 0.01894 0.01927 1.51665 A37 1.51422 -0.00001 0.00000 -0.01659 -0.01632 1.49789 A38 1.46509 -0.00012 0.00000 -0.02423 -0.02396 1.44113 A39 2.15199 -0.00013 0.00000 -0.00838 -0.00883 2.14316 A40 0.85719 -0.00017 0.00000 -0.00461 -0.00448 0.85271 A41 0.86146 -0.00014 0.00000 -0.00134 -0.00118 0.86028 A42 0.75969 -0.00006 0.00000 0.00107 0.00106 0.76074 A43 0.76097 -0.00013 0.00000 0.00048 0.00049 0.76147 A44 0.84950 -0.00029 0.00000 0.00254 0.00262 0.85212 A45 1.53517 0.00010 0.00000 -0.01150 -0.01120 1.52397 A46 1.41818 -0.00013 0.00000 0.01433 0.01451 1.43269 A47 2.22972 0.00000 0.00000 -0.00426 -0.00489 2.22483 A48 0.85773 -0.00017 0.00000 0.00259 0.00274 0.86046 A49 1.47384 0.00005 0.00000 0.01599 0.01617 1.49001 A50 2.13654 -0.00020 0.00000 0.00526 0.00497 2.14150 A51 2.28139 -0.00015 0.00000 0.00766 0.00743 2.28881 A52 1.98657 -0.00013 0.00000 -0.00082 -0.00079 1.98578 A53 2.07367 -0.00009 0.00000 0.00119 0.00110 2.07477 A54 2.07450 0.00021 0.00000 0.00084 0.00097 2.07547 A55 0.93557 -0.00033 0.00000 0.00001 0.00011 0.93568 A56 1.03904 -0.00029 0.00000 -0.00047 -0.00038 1.03866 A57 1.66983 -0.00021 0.00000 0.00838 0.00812 1.67795 A58 1.92152 0.00003 0.00000 -0.00988 -0.00991 1.91160 A59 0.76706 -0.00016 0.00000 0.00345 0.00353 0.77059 A60 1.03515 -0.00025 0.00000 0.00266 0.00275 1.03790 A61 0.95471 -0.00023 0.00000 0.00214 0.00224 0.95695 A62 1.86636 -0.00017 0.00000 0.00129 0.00088 1.86724 A63 1.53068 0.00003 0.00000 -0.01314 -0.01304 1.51764 A64 0.77424 -0.00013 0.00000 -0.00269 -0.00259 0.77165 A65 2.13239 -0.00004 0.00000 0.00444 0.00435 2.13674 A66 1.68795 -0.00017 0.00000 -0.00767 -0.00789 1.68005 A67 1.88697 0.00005 0.00000 0.01808 0.01803 1.90500 A68 1.86375 -0.00015 0.00000 0.00181 0.00143 1.86519 A69 1.48932 0.00008 0.00000 0.02035 0.02042 1.50974 A70 2.10018 -0.00007 0.00000 0.00113 0.00086 2.10104 A71 2.06415 0.00005 0.00000 -0.00064 -0.00054 2.06361 A72 2.06265 0.00001 0.00000 0.00077 0.00086 2.06351 A73 0.85722 -0.00016 0.00000 -0.00465 -0.00451 0.85271 A74 0.86147 -0.00014 0.00000 -0.00135 -0.00119 0.86028 A75 2.29149 -0.00010 0.00000 -0.00127 -0.00166 2.28984 A76 0.75962 -0.00005 0.00000 0.00113 0.00112 0.76074 A77 2.21230 0.00004 0.00000 0.00856 0.00779 2.22009 A78 1.49731 0.00012 0.00000 0.01894 0.01927 1.51658 A79 1.46485 -0.00013 0.00000 -0.02385 -0.02360 1.44126 A80 1.51417 0.00000 0.00000 -0.01665 -0.01639 1.49778 A81 2.15167 -0.00014 0.00000 -0.00790 -0.00836 2.14331 A82 2.08444 -0.00008 0.00000 -0.00726 -0.00728 2.07716 A83 2.07277 0.00004 0.00000 0.00219 0.00237 2.07514 A84 1.98289 0.00003 0.00000 0.00324 0.00316 1.98605 D1 -3.08577 0.00000 0.00000 -0.01628 -0.01604 -3.10182 D2 -0.30457 -0.00004 0.00000 -0.01214 -0.01209 -0.31666 D3 -2.30707 -0.00001 0.00000 -0.02887 -0.02865 -2.33572 D4 -1.94072 -0.00008 0.00000 -0.03736 -0.03727 -1.97799 D5 0.64860 0.00007 0.00000 -0.01819 -0.01808 0.63052 D6 -2.85338 0.00003 0.00000 -0.01405 -0.01413 -2.86751 D7 1.42731 0.00005 0.00000 -0.03078 -0.03069 1.39661 D8 1.79366 -0.00002 0.00000 -0.03927 -0.03931 1.75435 D9 -1.13145 0.00006 0.00000 -0.03633 -0.03615 -1.16760 D10 1.64976 0.00002 0.00000 -0.03219 -0.03220 1.61756 D11 -0.35274 0.00005 0.00000 -0.04892 -0.04876 -0.40150 D12 0.01361 -0.00002 0.00000 -0.05741 -0.05737 -0.04376 D13 2.53579 0.00012 0.00000 0.01087 0.01101 2.54680 D14 2.99916 0.00016 0.00000 0.00721 0.00736 3.00652 D15 2.10545 0.00016 0.00000 0.03912 0.03925 2.14470 D16 -2.03448 0.00008 0.00000 0.04067 0.04071 -1.99377 D17 -3.13669 0.00004 0.00000 -0.03869 -0.03870 3.10780 D18 -2.67331 0.00008 0.00000 -0.04235 -0.04235 -2.71567 D19 2.71616 0.00008 0.00000 -0.01044 -0.01046 2.70570 D20 -1.42377 0.00000 0.00000 -0.00889 -0.00900 -1.43277 D21 2.11604 -0.00001 0.00000 -0.03681 -0.03674 2.07931 D22 2.57942 0.00003 0.00000 -0.04047 -0.04039 2.53903 D23 1.68570 0.00004 0.00000 -0.00856 -0.00850 1.67721 D24 -2.45423 -0.00005 0.00000 -0.00701 -0.00704 -2.46126 D25 1.99153 -0.00003 0.00000 0.03122 0.03120 2.02273 D26 3.12105 -0.00008 0.00000 -0.01390 -0.01415 3.10690 D27 -0.60475 -0.00008 0.00000 -0.01603 -0.01615 -0.62090 D28 1.22861 -0.00021 0.00000 -0.04279 -0.04302 1.18559 D29 0.33955 -0.00004 0.00000 -0.01773 -0.01780 0.32175 D30 2.89693 -0.00005 0.00000 -0.01986 -0.01980 2.87713 D31 -1.55290 -0.00018 0.00000 -0.04662 -0.04667 -1.59957 D32 2.37118 -0.00014 0.00000 -0.02362 -0.02386 2.34733 D33 -1.35462 -0.00014 0.00000 -0.02575 -0.02586 -1.38048 D34 0.47873 -0.00027 0.00000 -0.05250 -0.05273 0.42601 D35 2.02590 -0.00011 0.00000 -0.03213 -0.03228 1.99362 D36 -1.69990 -0.00011 0.00000 -0.03426 -0.03428 -1.73418 D37 0.13345 -0.00024 0.00000 -0.06101 -0.06115 0.07230 D38 2.71614 0.00008 0.00000 -0.01040 -0.01042 2.70572 D39 1.68568 0.00004 0.00000 -0.00855 -0.00848 1.67720 D40 2.10556 0.00016 0.00000 0.03901 0.03913 2.14469 D41 -1.42384 0.00000 0.00000 -0.00878 -0.00889 -1.43273 D42 -2.45430 -0.00004 0.00000 -0.00693 -0.00695 -2.46125 D43 -2.03441 0.00008 0.00000 0.04062 0.04066 -1.99375 D44 -3.13664 0.00004 0.00000 -0.03874 -0.03874 3.10780 D45 2.11608 0.00000 0.00000 -0.03688 -0.03680 2.07928 D46 2.53597 0.00012 0.00000 0.01067 0.01081 2.54678 D47 -2.67325 0.00008 0.00000 -0.04242 -0.04243 -2.71568 D48 2.57947 0.00004 0.00000 -0.04057 -0.04049 2.53898 D49 2.99936 0.00016 0.00000 0.00698 0.00712 3.00648 D50 0.93352 0.00016 0.00000 -0.02617 -0.02611 0.90741 D51 -2.42401 -0.00008 0.00000 0.00398 0.00402 -2.41999 D52 2.41882 0.00005 0.00000 0.00098 0.00104 2.41986 D53 3.09354 0.00007 0.00000 0.03892 0.03898 3.13252 D54 -1.65845 -0.00024 0.00000 -0.03093 -0.03091 -1.68935 D55 -3.09880 -0.00011 0.00000 -0.03393 -0.03389 -3.13270 D56 -2.42408 -0.00008 0.00000 0.00401 0.00405 -2.42004 D57 -3.09887 -0.00010 0.00000 -0.03390 -0.03387 -3.13274 D58 1.74395 0.00003 0.00000 -0.03691 -0.03685 1.70710 D59 2.41867 0.00005 0.00000 0.00104 0.00109 2.41976 D60 -2.68539 -0.00009 0.00000 -0.01505 -0.01500 -2.70039 D61 -1.66240 -0.00001 0.00000 -0.01058 -0.01068 -1.67308 D62 -2.21116 0.00014 0.00000 0.04558 0.04546 -2.16570 D63 1.45644 -0.00009 0.00000 -0.01713 -0.01703 1.43941 D64 2.47943 -0.00001 0.00000 -0.01266 -0.01272 2.46672 D65 1.93067 0.00014 0.00000 0.04350 0.04343 1.97410 D66 -3.04668 -0.00014 0.00000 -0.04178 -0.04170 -3.08838 D67 -2.02369 -0.00006 0.00000 -0.03731 -0.03739 -2.06108 D68 -2.57245 0.00009 0.00000 0.01885 0.01876 -2.55370 D69 2.78135 -0.00021 0.00000 -0.04479 -0.04469 2.73666 D70 -2.47885 -0.00014 0.00000 -0.04033 -0.04037 -2.51922 D71 -3.02761 0.00002 0.00000 0.01583 0.01577 -3.01184 D72 -2.57245 0.00009 0.00000 0.01873 0.01864 -2.55381 D73 -3.02762 0.00002 0.00000 0.01568 0.01563 -3.01199 D74 -2.21122 0.00014 0.00000 0.04554 0.04543 -2.16579 D75 1.93047 0.00014 0.00000 0.04349 0.04342 1.97390 D76 -3.04673 -0.00014 0.00000 -0.04177 -0.04170 -3.08843 D77 2.78129 -0.00020 0.00000 -0.04482 -0.04471 2.73657 D78 -2.68550 -0.00009 0.00000 -0.01496 -0.01492 -2.70041 D79 1.45620 -0.00009 0.00000 -0.01701 -0.01692 1.43928 D80 -2.02364 -0.00007 0.00000 -0.03741 -0.03749 -2.06112 D81 -2.47880 -0.00013 0.00000 -0.04046 -0.04050 -2.51930 D82 -1.66240 -0.00002 0.00000 -0.01060 -0.01070 -1.67310 D83 2.47929 -0.00001 0.00000 -0.01265 -0.01271 2.46659 D84 2.07297 -0.00008 0.00000 -0.03453 -0.03448 2.03848 D85 0.86380 0.00014 0.00000 0.03074 0.03077 0.89457 D86 -0.35251 0.00005 0.00000 -0.04919 -0.04902 -0.40153 D87 0.01384 -0.00002 0.00000 -0.05766 -0.05761 -0.04377 D88 -1.13106 0.00006 0.00000 -0.03677 -0.03658 -1.16764 D89 1.65036 0.00002 0.00000 -0.03276 -0.03276 1.61760 D90 -2.30719 -0.00001 0.00000 -0.02869 -0.02847 -2.33567 D91 -1.94085 -0.00008 0.00000 -0.03716 -0.03706 -1.97791 D92 -3.08575 0.00000 0.00000 -0.01627 -0.01603 -3.10178 D93 -0.30432 -0.00004 0.00000 -0.01226 -0.01221 -0.31654 D94 1.42703 0.00005 0.00000 -0.03062 -0.03053 1.39650 D95 1.79338 -0.00001 0.00000 -0.03908 -0.03912 1.75426 D96 0.64848 0.00007 0.00000 -0.01820 -0.01809 0.63039 D97 -2.85329 0.00002 0.00000 -0.01419 -0.01427 -2.86756 D98 0.47871 -0.00027 0.00000 -0.05239 -0.05261 0.42610 D99 2.37117 -0.00013 0.00000 -0.02372 -0.02396 2.34721 D100 -1.35448 -0.00014 0.00000 -0.02603 -0.02615 -1.38062 D101 0.13344 -0.00024 0.00000 -0.06095 -0.06108 0.07236 D102 2.02590 -0.00010 0.00000 -0.03228 -0.03242 1.99348 D103 -1.69974 -0.00011 0.00000 -0.03459 -0.03461 -1.73435 D104 1.22853 -0.00021 0.00000 -0.04258 -0.04281 1.18573 D105 3.12099 -0.00007 0.00000 -0.01391 -0.01415 3.10684 D106 -0.60465 -0.00008 0.00000 -0.01622 -0.01634 -0.62099 D107 -1.55319 -0.00018 0.00000 -0.04630 -0.04635 -1.59954 D108 0.33927 -0.00004 0.00000 -0.01763 -0.01769 0.32158 D109 2.89681 -0.00005 0.00000 -0.01994 -0.01988 2.87693 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.088427 0.001800 NO RMS Displacement 0.016077 0.001200 NO Predicted change in Energy=-1.687084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141976 0.903073 -0.257506 2 1 0 -0.326745 1.881067 0.151457 3 1 0 -0.335268 0.830861 -1.311632 4 6 0 -0.360392 -0.212527 0.544219 5 6 0 -0.087030 -1.487531 0.063938 6 1 0 -0.415620 -0.070876 1.609352 7 1 0 -0.233498 -2.332704 0.713861 8 1 0 -0.268684 -1.701599 -0.972999 9 6 0 1.869499 0.931830 -0.396009 10 1 0 2.011006 1.769986 -1.055785 11 1 0 2.059064 1.157005 0.636965 12 6 0 2.144839 -0.347779 -0.866974 13 6 0 1.928193 -1.456333 -0.057490 14 1 0 2.200288 -0.497592 -1.930974 15 1 0 2.118048 -2.438183 -0.455215 16 1 0 2.113073 -1.372880 0.997437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076040 0.000000 3 H 1.074131 1.801009 0.000000 4 C 1.391055 2.130382 2.129195 0.000000 5 C 2.412744 3.378250 2.707167 1.389616 0.000000 6 H 2.123350 2.437916 3.058060 1.075929 2.122071 7 H 3.379672 4.252159 3.757808 2.130734 1.076183 8 H 2.704127 3.755432 2.555868 2.127838 1.074272 9 C 2.016442 2.454436 2.389468 2.676938 3.145292 10 H 2.454407 2.633410 2.540160 3.480502 4.033230 11 H 2.389380 2.540092 3.104227 2.781724 3.453643 12 C 2.676864 3.480472 2.781698 2.878531 2.673363 13 C 3.145218 4.033192 3.453604 2.673336 2.019118 14 H 3.201337 4.047275 2.928723 3.572804 3.192409 15 H 4.038662 5.000099 4.175986 3.477798 2.456751 16 H 3.440943 4.154102 4.022766 2.769450 2.392701 6 7 8 9 10 6 H 0.000000 7 H 2.439454 0.000000 8 H 3.057676 1.801396 0.000000 9 C 3.201353 4.038761 3.440886 0.000000 10 H 4.047251 5.000150 4.154003 1.076026 0.000000 11 H 2.928701 4.176101 4.022687 1.074092 1.800960 12 C 3.572788 3.477852 2.769325 1.391050 2.130373 13 C 3.192383 2.456810 2.392609 2.412750 3.378251 14 H 4.422552 4.035604 2.909153 2.123391 2.437969 15 H 4.035598 2.628238 2.550911 3.379686 4.252156 16 H 2.909285 2.551092 3.108607 2.704202 3.755495 11 12 13 14 15 11 H 0.000000 12 C 2.129216 0.000000 13 C 2.707199 1.389637 0.000000 14 H 3.058095 1.075925 2.122066 0.000000 15 H 3.757887 2.130740 1.076226 2.439369 0.000000 16 H 2.556007 2.127879 1.074251 3.057667 1.801415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975593 1.207442 0.253057 2 1 0 1.299716 2.124486 -0.207199 3 1 0 0.825954 1.284601 1.313911 4 6 0 1.412105 -0.001740 -0.278329 5 6 0 0.975358 -1.205286 0.261820 6 1 0 1.802484 -0.005715 -1.280931 7 1 0 1.301405 -2.127622 -0.186689 8 1 0 0.817162 -1.271238 1.322331 9 6 0 -0.976299 1.206932 -0.253063 10 1 0 -1.300881 2.123783 0.207223 11 1 0 -0.826629 1.284236 -1.313862 12 6 0 -1.412086 -0.002496 0.278345 13 6 0 -0.974669 -1.205802 -0.261853 14 1 0 -1.802487 -0.006764 1.280933 15 1 0 -1.300164 -2.128323 0.186777 16 1 0 -0.816564 -1.271738 -1.322358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879624 4.0388422 2.4737216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7677557124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619310645 A.U. after 11 cycles Convg = 0.3378D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000236918 -0.000521870 0.000858122 2 1 -0.000005536 0.000067509 -0.000074945 3 1 -0.000113944 -0.000181196 -0.000050730 4 6 0.000185967 0.000069975 -0.001212769 5 6 -0.000715316 0.000437186 0.000746820 6 1 -0.000091373 -0.000005369 -0.000134542 7 1 0.000171956 0.000101515 -0.000010581 8 1 -0.000002580 0.000056328 0.000060955 9 6 -0.000233574 -0.000755471 -0.000713407 10 1 0.000005701 0.000092762 0.000046567 11 1 0.000134771 -0.000157431 0.000123956 12 6 -0.000184972 0.000366747 0.001180997 13 6 0.000706964 0.000224052 -0.000889416 14 1 0.000085710 0.000043515 0.000128498 15 1 -0.000176465 0.000118206 -0.000000454 16 1 -0.000004227 0.000043542 -0.000059072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212769 RMS 0.000412103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000473663 RMS 0.000092456 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02722 0.00171 0.00623 0.00718 0.00789 Eigenvalues --- 0.00812 0.01040 0.01043 0.01200 0.01203 Eigenvalues --- 0.01225 0.01228 0.01241 0.01431 0.01459 Eigenvalues --- 0.01621 0.01645 0.01892 0.02177 0.02641 Eigenvalues --- 0.03079 0.03379 0.03580 0.04462 0.05216 Eigenvalues --- 0.05781 0.06044 0.07087 0.17798 0.21388 Eigenvalues --- 0.23794 0.25676 0.26050 0.26229 0.27700 Eigenvalues --- 0.27967 0.30491 0.30684 0.31769 0.32795 Eigenvalues --- 0.39024 0.39070 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.30986 -0.29741 -0.19839 -0.19416 0.18214 R23 R24 R22 D7 D94 1 0.17944 0.17050 0.16670 0.12668 0.12589 RFO step: Lambda0=2.304140288D-06 Lambda=-2.59100114D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00367949 RMS(Int)= 0.00001906 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00001105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00003 0.00000 -0.00009 -0.00009 2.03334 R2 2.02981 0.00002 0.00000 0.00017 0.00019 2.03000 R3 2.62871 -0.00047 0.00000 -0.00432 -0.00430 2.62441 R4 3.81052 0.00005 0.00000 0.00641 0.00640 3.81692 R5 4.63816 0.00006 0.00000 0.00220 0.00220 4.64036 R6 4.51527 0.00002 0.00000 0.00579 0.00578 4.52105 R7 5.05854 -0.00018 0.00000 -0.00150 -0.00151 5.05703 R8 4.63821 0.00006 0.00000 0.00193 0.00194 4.64015 R9 4.51544 0.00001 0.00000 0.00530 0.00529 4.52073 R10 5.25665 -0.00011 0.00000 -0.00970 -0.00970 5.24695 R11 2.62599 -0.00042 0.00000 0.00009 0.00011 2.62611 R12 2.03321 -0.00013 0.00000 -0.00012 -0.00012 2.03309 R13 5.05868 -0.00018 0.00000 -0.00160 -0.00161 5.05707 R14 5.25670 -0.00011 0.00000 -0.00952 -0.00952 5.24718 R15 5.43964 -0.00016 0.00000 -0.00087 -0.00088 5.43876 R16 5.05187 -0.00006 0.00000 0.00463 0.00460 5.05648 R17 5.23350 -0.00007 0.00000 0.01323 0.01322 5.24672 R18 2.03369 -0.00017 0.00000 -0.00029 -0.00028 2.03341 R19 2.03008 -0.00006 0.00000 -0.00002 -0.00002 2.03006 R20 5.05192 -0.00006 0.00000 0.00440 0.00437 5.05630 R21 3.81558 0.00023 0.00000 -0.00001 -0.00001 3.81557 R22 4.64259 0.00008 0.00000 -0.00040 -0.00039 4.64220 R23 4.52155 0.00004 0.00000 -0.00100 -0.00099 4.52056 R24 4.64270 0.00009 0.00000 -0.00063 -0.00062 4.64207 R25 5.23327 -0.00007 0.00000 0.01321 0.01320 5.24647 R26 4.52138 0.00005 0.00000 -0.00083 -0.00082 4.52056 R27 2.03339 -0.00003 0.00000 -0.00005 -0.00004 2.03335 R28 2.02974 0.00004 0.00000 0.00026 0.00027 2.03001 R29 2.62870 -0.00047 0.00000 -0.00430 -0.00429 2.62442 R30 2.62603 -0.00043 0.00000 0.00000 0.00003 2.62606 R31 2.03320 -0.00013 0.00000 -0.00011 -0.00011 2.03309 R32 2.03377 -0.00019 0.00000 -0.00037 -0.00036 2.03341 R33 2.03004 -0.00005 0.00000 -0.00002 -0.00002 2.03002 A1 1.98579 -0.00003 0.00000 0.00086 0.00085 1.98664 A2 2.07476 0.00004 0.00000 0.00390 0.00391 2.07867 A3 1.52399 0.00000 0.00000 -0.00630 -0.00629 1.51771 A4 1.49002 0.00003 0.00000 0.00252 0.00254 1.49255 A5 2.28886 -0.00007 0.00000 -0.00257 -0.00259 2.28628 A6 2.07537 -0.00004 0.00000 -0.00211 -0.00211 2.07326 A7 1.43277 0.00000 0.00000 0.00393 0.00395 1.43672 A8 2.14158 -0.00002 0.00000 0.00005 0.00001 2.14159 A9 2.22490 0.00003 0.00000 -0.00200 -0.00203 2.22287 A10 0.76146 -0.00001 0.00000 -0.00039 -0.00039 0.76107 A11 0.85214 -0.00007 0.00000 0.00015 0.00015 0.85229 A12 0.86050 -0.00009 0.00000 -0.00172 -0.00171 0.85879 A13 2.10105 0.00005 0.00000 0.00217 0.00216 2.10321 A14 2.06353 -0.00003 0.00000 -0.00083 -0.00083 2.06270 A15 1.68001 -0.00007 0.00000 -0.00011 -0.00012 1.67989 A16 1.86513 -0.00007 0.00000 0.00135 0.00134 1.86647 A17 2.06354 -0.00003 0.00000 -0.00099 -0.00098 2.06256 A18 1.67797 -0.00003 0.00000 0.00124 0.00123 1.67920 A19 1.86727 -0.00004 0.00000 -0.00152 -0.00155 1.86572 A20 1.91154 0.00000 0.00000 -0.00233 -0.00233 1.90921 A21 1.51759 -0.00001 0.00000 -0.00284 -0.00283 1.51476 A22 2.13671 -0.00005 0.00000 0.00017 0.00017 2.13688 A23 1.90500 0.00001 0.00000 0.00354 0.00354 1.90854 A24 1.50976 0.00001 0.00000 0.00429 0.00429 1.51404 A25 0.93568 -0.00013 0.00000 -0.00049 -0.00048 0.93519 A26 1.03865 -0.00011 0.00000 -0.00094 -0.00094 1.03771 A27 0.77060 -0.00007 0.00000 -0.00058 -0.00058 0.77002 A28 1.03791 -0.00013 0.00000 -0.00068 -0.00068 1.03723 A29 0.95698 -0.00013 0.00000 -0.00113 -0.00113 0.95585 A30 0.77165 -0.00007 0.00000 -0.00107 -0.00106 0.77059 A31 2.07724 0.00007 0.00000 0.00004 0.00004 2.07728 A32 2.07508 -0.00002 0.00000 -0.00108 -0.00107 2.07400 A33 2.22011 -0.00004 0.00000 0.00218 0.00213 2.22224 A34 1.98605 -0.00001 0.00000 0.00008 0.00008 1.98612 A35 2.28994 -0.00010 0.00000 -0.00124 -0.00126 2.28867 A36 1.51665 0.00000 0.00000 0.00319 0.00321 1.51986 A37 1.49789 0.00000 0.00000 -0.00386 -0.00384 1.49405 A38 1.44113 -0.00004 0.00000 -0.00390 -0.00388 1.43724 A39 2.14316 -0.00009 0.00000 -0.00097 -0.00098 2.14217 A40 0.85271 -0.00010 0.00000 -0.00054 -0.00053 0.85218 A41 0.86028 -0.00010 0.00000 -0.00075 -0.00074 0.85953 A42 0.76074 -0.00006 0.00000 0.00007 0.00007 0.76081 A43 0.76147 -0.00002 0.00000 -0.00037 -0.00037 0.76110 A44 0.85212 -0.00008 0.00000 0.00017 0.00018 0.85230 A45 1.52397 0.00000 0.00000 -0.00618 -0.00617 1.51780 A46 1.43269 0.00000 0.00000 0.00421 0.00423 1.43692 A47 2.22483 0.00004 0.00000 -0.00192 -0.00195 2.22288 A48 0.86046 -0.00008 0.00000 -0.00161 -0.00161 0.85886 A49 1.49001 0.00003 0.00000 0.00257 0.00259 1.49260 A50 2.14150 -0.00002 0.00000 0.00036 0.00032 2.14182 A51 2.28881 -0.00007 0.00000 -0.00241 -0.00243 2.28639 A52 1.98578 -0.00002 0.00000 0.00091 0.00090 1.98668 A53 2.07477 0.00004 0.00000 0.00388 0.00389 2.07866 A54 2.07547 -0.00005 0.00000 -0.00240 -0.00240 2.07307 A55 0.93568 -0.00013 0.00000 -0.00047 -0.00047 0.93522 A56 1.03866 -0.00012 0.00000 -0.00094 -0.00093 1.03773 A57 1.67795 -0.00003 0.00000 0.00133 0.00131 1.67927 A58 1.91160 0.00000 0.00000 -0.00243 -0.00243 1.90917 A59 0.77059 -0.00007 0.00000 -0.00052 -0.00051 0.77008 A60 1.03790 -0.00013 0.00000 -0.00055 -0.00055 1.03735 A61 0.95695 -0.00013 0.00000 -0.00101 -0.00101 0.95594 A62 1.86724 -0.00004 0.00000 -0.00133 -0.00136 1.86588 A63 1.51764 -0.00001 0.00000 -0.00294 -0.00293 1.51471 A64 0.77165 -0.00007 0.00000 -0.00106 -0.00105 0.77060 A65 2.13674 -0.00005 0.00000 0.00009 0.00008 2.13682 A66 1.68005 -0.00006 0.00000 -0.00012 -0.00013 1.67992 A67 1.90500 0.00001 0.00000 0.00348 0.00348 1.90848 A68 1.86519 -0.00007 0.00000 0.00133 0.00131 1.86650 A69 1.50974 0.00001 0.00000 0.00422 0.00422 1.51397 A70 2.10104 0.00006 0.00000 0.00221 0.00219 2.10323 A71 2.06361 -0.00003 0.00000 -0.00089 -0.00089 2.06272 A72 2.06351 -0.00003 0.00000 -0.00098 -0.00097 2.06253 A73 0.85271 -0.00010 0.00000 -0.00050 -0.00049 0.85222 A74 0.86028 -0.00010 0.00000 -0.00078 -0.00077 0.85951 A75 2.28984 -0.00010 0.00000 -0.00109 -0.00111 2.28872 A76 0.76074 -0.00006 0.00000 0.00009 0.00008 0.76082 A77 2.22009 -0.00003 0.00000 0.00215 0.00210 2.22219 A78 1.51658 0.00000 0.00000 0.00332 0.00333 1.51992 A79 1.44126 -0.00005 0.00000 -0.00401 -0.00399 1.43726 A80 1.49778 0.00000 0.00000 -0.00370 -0.00369 1.49409 A81 2.14331 -0.00010 0.00000 -0.00109 -0.00111 2.14220 A82 2.07716 0.00007 0.00000 -0.00001 -0.00001 2.07715 A83 2.07514 -0.00001 0.00000 -0.00106 -0.00105 2.07409 A84 1.98605 -0.00002 0.00000 0.00012 0.00012 1.98616 D1 -3.10182 0.00000 0.00000 0.00050 0.00051 -3.10131 D2 -0.31666 -0.00002 0.00000 0.00136 0.00137 -0.31529 D3 -2.33572 0.00002 0.00000 -0.00249 -0.00247 -2.33820 D4 -1.97799 0.00001 0.00000 -0.00420 -0.00420 -1.98218 D5 0.63052 0.00006 0.00000 -0.00460 -0.00460 0.62592 D6 -2.86751 0.00003 0.00000 -0.00373 -0.00373 -2.87124 D7 1.39661 0.00008 0.00000 -0.00758 -0.00758 1.38904 D8 1.75435 0.00007 0.00000 -0.00930 -0.00930 1.74505 D9 -1.16760 0.00007 0.00000 -0.00694 -0.00693 -1.17452 D10 1.61756 0.00005 0.00000 -0.00607 -0.00607 1.61150 D11 -0.40150 0.00009 0.00000 -0.00992 -0.00991 -0.41141 D12 -0.04376 0.00008 0.00000 -0.01163 -0.01163 -0.05539 D13 2.54680 0.00007 0.00000 0.00466 0.00466 2.55146 D14 3.00652 0.00010 0.00000 0.00397 0.00397 3.01049 D15 2.14470 0.00010 0.00000 0.01194 0.01193 2.15663 D16 -1.99377 0.00005 0.00000 0.01062 0.01062 -1.98315 D17 3.10780 0.00006 0.00000 -0.00795 -0.00795 3.09985 D18 -2.71567 0.00009 0.00000 -0.00863 -0.00864 -2.72431 D19 2.70570 0.00008 0.00000 -0.00067 -0.00068 2.70502 D20 -1.43277 0.00004 0.00000 -0.00199 -0.00199 -1.43477 D21 2.07931 0.00000 0.00000 -0.00818 -0.00818 2.07113 D22 2.53903 0.00002 0.00000 -0.00887 -0.00887 2.53016 D23 1.67721 0.00002 0.00000 -0.00091 -0.00091 1.67630 D24 -2.46126 -0.00003 0.00000 -0.00222 -0.00222 -2.46349 D25 2.02273 0.00000 0.00000 0.00722 0.00723 2.02996 D26 3.10690 -0.00007 0.00000 -0.00308 -0.00310 3.10381 D27 -0.62090 -0.00001 0.00000 -0.00483 -0.00483 -0.62574 D28 1.18559 -0.00011 0.00000 -0.00988 -0.00990 1.17569 D29 0.32175 -0.00005 0.00000 -0.00398 -0.00399 0.31776 D30 2.87713 0.00001 0.00000 -0.00573 -0.00573 2.87140 D31 -1.59957 -0.00009 0.00000 -0.01079 -0.01079 -1.61036 D32 2.34733 -0.00008 0.00000 -0.00634 -0.00636 2.34097 D33 -1.38048 -0.00001 0.00000 -0.00809 -0.00809 -1.38858 D34 0.42601 -0.00012 0.00000 -0.01314 -0.01316 0.41285 D35 1.99362 -0.00010 0.00000 -0.00860 -0.00860 1.98502 D36 -1.73418 -0.00004 0.00000 -0.01034 -0.01034 -1.74452 D37 0.07230 -0.00014 0.00000 -0.01540 -0.01540 0.05690 D38 2.70572 0.00008 0.00000 -0.00060 -0.00061 2.70511 D39 1.67720 0.00002 0.00000 -0.00082 -0.00081 1.67639 D40 2.14469 0.00010 0.00000 0.01203 0.01203 2.15672 D41 -1.43273 0.00003 0.00000 -0.00193 -0.00194 -1.43467 D42 -2.46125 -0.00002 0.00000 -0.00215 -0.00215 -2.46339 D43 -1.99375 0.00005 0.00000 0.01070 0.01069 -1.98306 D44 3.10780 0.00006 0.00000 -0.00789 -0.00790 3.09991 D45 2.07928 0.00000 0.00000 -0.00810 -0.00810 2.07118 D46 2.54678 0.00007 0.00000 0.00474 0.00474 2.55151 D47 -2.71568 0.00008 0.00000 -0.00859 -0.00860 -2.72428 D48 2.53898 0.00003 0.00000 -0.00880 -0.00880 2.53018 D49 3.00648 0.00010 0.00000 0.00404 0.00404 3.01052 D50 0.90741 0.00003 0.00000 -0.00544 -0.00544 0.90196 D51 -2.41999 -0.00006 0.00000 -0.00049 -0.00049 -2.42047 D52 2.41986 0.00004 0.00000 -0.00019 -0.00019 2.41967 D53 3.13252 0.00002 0.00000 0.00828 0.00828 3.14080 D54 -1.68935 -0.00013 0.00000 -0.00933 -0.00934 -1.69869 D55 -3.13270 -0.00004 0.00000 -0.00903 -0.00904 3.14145 D56 -2.42004 -0.00006 0.00000 -0.00056 -0.00057 -2.42060 D57 -3.13274 -0.00004 0.00000 -0.00890 -0.00890 3.14154 D58 1.70710 0.00005 0.00000 -0.00860 -0.00860 1.69850 D59 2.41976 0.00004 0.00000 -0.00013 -0.00013 2.41963 D60 -2.70039 -0.00007 0.00000 -0.00407 -0.00406 -2.70445 D61 -1.67308 -0.00006 0.00000 -0.00332 -0.00332 -1.67640 D62 -2.16570 -0.00007 0.00000 0.00929 0.00929 -2.15641 D63 1.43941 -0.00001 0.00000 -0.00434 -0.00433 1.43508 D64 2.46672 0.00000 0.00000 -0.00359 -0.00359 2.46312 D65 1.97410 -0.00001 0.00000 0.00902 0.00902 1.98312 D66 -3.08838 -0.00004 0.00000 -0.00981 -0.00981 -3.09819 D67 -2.06108 -0.00003 0.00000 -0.00905 -0.00906 -2.07014 D68 -2.55370 -0.00004 0.00000 0.00356 0.00355 -2.55015 D69 2.73666 -0.00010 0.00000 -0.01083 -0.01083 2.72582 D70 -2.51922 -0.00009 0.00000 -0.01008 -0.01009 -2.52931 D71 -3.01184 -0.00010 0.00000 0.00253 0.00252 -3.00932 D72 -2.55381 -0.00004 0.00000 0.00351 0.00350 -2.55031 D73 -3.01199 -0.00010 0.00000 0.00255 0.00254 -3.00945 D74 -2.16579 -0.00008 0.00000 0.00924 0.00924 -2.15655 D75 1.97390 -0.00001 0.00000 0.00906 0.00905 1.98295 D76 -3.08843 -0.00004 0.00000 -0.00979 -0.00978 -3.09822 D77 2.73657 -0.00009 0.00000 -0.01075 -0.01075 2.72583 D78 -2.70041 -0.00007 0.00000 -0.00405 -0.00405 -2.70446 D79 1.43928 -0.00001 0.00000 -0.00424 -0.00423 1.43505 D80 -2.06112 -0.00003 0.00000 -0.00905 -0.00906 -2.07018 D81 -2.51930 -0.00008 0.00000 -0.01001 -0.01002 -2.52932 D82 -1.67310 -0.00006 0.00000 -0.00332 -0.00332 -1.67642 D83 2.46659 0.00000 0.00000 -0.00350 -0.00350 2.46308 D84 2.03848 -0.00006 0.00000 -0.00827 -0.00827 2.03022 D85 0.89457 0.00010 0.00000 0.00695 0.00696 0.90152 D86 -0.40153 0.00010 0.00000 -0.00990 -0.00989 -0.41142 D87 -0.04377 0.00009 0.00000 -0.01160 -0.01160 -0.05537 D88 -1.16764 0.00007 0.00000 -0.00698 -0.00697 -1.17461 D89 1.61760 0.00005 0.00000 -0.00615 -0.00615 1.61145 D90 -2.33567 0.00002 0.00000 -0.00270 -0.00269 -2.33836 D91 -1.97791 0.00001 0.00000 -0.00441 -0.00440 -1.98231 D92 -3.10178 0.00000 0.00000 0.00022 0.00023 -3.10155 D93 -0.31654 -0.00003 0.00000 0.00105 0.00105 -0.31549 D94 1.39650 0.00008 0.00000 -0.00735 -0.00735 1.38915 D95 1.75426 0.00007 0.00000 -0.00906 -0.00906 1.74520 D96 0.63039 0.00006 0.00000 -0.00443 -0.00443 0.62596 D97 -2.86756 0.00003 0.00000 -0.00360 -0.00361 -2.87116 D98 0.42610 -0.00012 0.00000 -0.01314 -0.01316 0.41294 D99 2.34721 -0.00008 0.00000 -0.00622 -0.00623 2.34097 D100 -1.38062 -0.00001 0.00000 -0.00793 -0.00793 -1.38855 D101 0.07236 -0.00014 0.00000 -0.01534 -0.01534 0.05702 D102 1.99348 -0.00010 0.00000 -0.00842 -0.00842 1.98506 D103 -1.73435 -0.00003 0.00000 -0.01012 -0.01012 -1.74447 D104 1.18573 -0.00011 0.00000 -0.00987 -0.00989 1.17584 D105 3.10684 -0.00007 0.00000 -0.00295 -0.00297 3.10387 D106 -0.62099 -0.00001 0.00000 -0.00466 -0.00466 -0.62565 D107 -1.59954 -0.00009 0.00000 -0.01072 -0.01073 -1.61026 D108 0.32158 -0.00005 0.00000 -0.00380 -0.00381 0.31777 D109 2.87693 0.00002 0.00000 -0.00551 -0.00550 2.87143 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.018254 0.001800 NO RMS Displacement 0.003680 0.001200 NO Predicted change in Energy=-1.190466D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143924 0.901850 -0.260553 2 1 0 -0.328395 1.882385 0.142295 3 1 0 -0.333339 0.823242 -1.315025 4 6 0 -0.360910 -0.210109 0.542669 5 6 0 -0.086734 -1.487245 0.068378 6 1 0 -0.417332 -0.064783 1.607180 7 1 0 -0.230356 -2.329141 0.722928 8 1 0 -0.272398 -1.706376 -0.966778 9 6 0 1.871355 0.931547 -0.392779 10 1 0 2.012582 1.773801 -1.047336 11 1 0 2.057635 1.150299 0.642318 12 6 0 2.145151 -0.345045 -0.866131 13 6 0 1.927952 -1.457280 -0.061838 14 1 0 2.201526 -0.491088 -1.930546 15 1 0 2.115006 -2.437293 -0.464875 16 1 0 2.116976 -1.378944 0.992737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075995 0.000000 3 H 1.074229 1.801552 0.000000 4 C 1.388777 2.130701 2.125935 0.000000 5 C 2.412311 3.379093 2.704250 1.389676 0.000000 6 H 2.120745 2.438291 3.055311 1.075865 2.121462 7 H 3.378463 4.252493 3.755180 2.130689 1.076035 8 H 2.705199 3.756645 2.554204 2.127223 1.074261 9 C 2.019830 2.455462 2.392267 2.676088 3.146003 10 H 2.455574 2.628153 2.545302 3.478143 4.035637 11 H 2.392439 2.545410 3.107235 2.776688 3.447371 12 C 2.676067 3.478046 2.776565 2.878067 2.675676 13 C 3.146053 4.035609 3.447418 2.675771 2.019113 14 H 3.198482 4.041107 2.920936 3.572369 3.197524 15 H 4.036631 4.999849 4.165122 3.479318 2.456545 16 H 3.447380 4.164056 4.022366 2.776446 2.392176 6 7 8 9 10 6 H 0.000000 7 H 2.438069 0.000000 8 H 3.056320 1.801307 0.000000 9 C 3.198530 4.036592 3.447287 0.000000 10 H 4.041204 4.999874 4.164043 1.076002 0.000000 11 H 2.921104 4.165082 4.022292 1.074233 1.801586 12 C 3.572413 3.479193 2.776310 1.388782 2.130708 13 C 3.197659 2.456480 2.392176 2.412306 3.379090 14 H 4.422178 4.041462 2.919944 2.120763 2.438336 15 H 4.041652 2.631216 2.546732 3.378410 4.252419 16 H 2.920150 2.546692 3.107413 2.705246 3.756674 11 12 13 14 15 11 H 0.000000 12 C 2.125825 0.000000 13 C 2.704094 1.389651 0.000000 14 H 3.055239 1.075865 2.121424 0.000000 15 H 3.754995 2.130591 1.076036 2.437907 0.000000 16 H 2.554093 2.127236 1.074242 3.056309 1.801316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977194 1.205872 0.256144 2 1 0 1.299387 2.126090 -0.199000 3 1 0 0.824241 1.276749 1.317063 4 6 0 1.411992 -0.000174 -0.277809 5 6 0 0.975987 -1.206438 0.257006 6 1 0 1.802846 -0.000615 -1.280165 7 1 0 1.300142 -2.126403 -0.197349 8 1 0 0.822586 -1.277454 1.317884 9 6 0 -0.976590 1.206331 -0.256147 10 1 0 -1.298467 2.126706 0.198919 11 1 0 -0.823801 1.276965 -1.317110 12 6 0 -1.411930 0.000485 0.277831 13 6 0 -0.976598 -1.205976 -0.257023 14 1 0 -1.802723 0.000203 1.280211 15 1 0 -1.301292 -2.125711 0.197416 16 1 0 -0.823248 -1.277128 -1.317880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908453 4.0367838 2.4728613 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7956229144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320812 A.U. after 10 cycles Convg = 0.4959D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000257074 0.000018023 -0.000250559 2 1 -0.000091610 -0.000085979 0.000077890 3 1 0.000108719 0.000131398 -0.000072895 4 6 -0.000050585 -0.000159774 0.000419349 5 6 0.000120512 0.000114551 -0.000030038 6 1 -0.000022134 -0.000032917 0.000015907 7 1 0.000012141 0.000059021 0.000025713 8 1 0.000016677 -0.000027083 -0.000018964 9 6 0.000285746 0.000077926 0.000240474 10 1 0.000083670 -0.000102081 -0.000047872 11 1 -0.000132296 0.000155938 0.000034847 12 6 0.000070581 -0.000239508 -0.000372560 13 6 -0.000135499 0.000098262 -0.000020965 14 1 0.000024615 -0.000033722 -0.000007519 15 1 -0.000022384 0.000043077 -0.000030759 16 1 -0.000011079 -0.000017130 0.000037952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419349 RMS 0.000134651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116327 RMS 0.000032252 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02741 0.00054 0.00622 0.00719 0.00785 Eigenvalues --- 0.00812 0.01042 0.01042 0.01201 0.01205 Eigenvalues --- 0.01226 0.01238 0.01262 0.01434 0.01458 Eigenvalues --- 0.01633 0.01645 0.01898 0.02177 0.02638 Eigenvalues --- 0.03083 0.03378 0.03578 0.04458 0.05260 Eigenvalues --- 0.05780 0.06047 0.07140 0.17794 0.21363 Eigenvalues --- 0.23780 0.25658 0.26026 0.26203 0.27682 Eigenvalues --- 0.27955 0.30473 0.30676 0.31741 0.32762 Eigenvalues --- 0.39024 0.39069 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.30892 -0.29839 -0.19947 -0.19537 0.18252 R23 R24 R22 D7 D94 1 0.17977 0.17028 0.16657 0.13019 0.12936 RFO step: Lambda0=2.573227485D-07 Lambda=-1.18125353D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00509714 RMS(Int)= 0.00003858 Iteration 2 RMS(Cart)= 0.00001979 RMS(Int)= 0.00001973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 -0.00003 0.00000 -0.00015 -0.00013 2.03320 R2 2.03000 0.00004 0.00000 -0.00024 -0.00025 2.02975 R3 2.62441 0.00008 0.00000 0.00292 0.00296 2.62737 R4 3.81692 0.00004 0.00000 0.00118 0.00118 3.81811 R5 4.64036 0.00003 0.00000 0.00721 0.00722 4.64758 R6 4.52105 0.00000 0.00000 -0.00288 -0.00285 4.51821 R7 5.05703 0.00007 0.00000 -0.00271 -0.00275 5.05428 R8 4.64015 0.00004 0.00000 0.00790 0.00791 4.64806 R9 4.52073 0.00000 0.00000 -0.00177 -0.00174 4.51899 R10 5.24695 0.00004 0.00000 -0.01430 -0.01433 5.23262 R11 2.62611 -0.00007 0.00000 -0.00148 -0.00143 2.62467 R12 2.03309 0.00001 0.00000 -0.00005 -0.00005 2.03304 R13 5.05707 0.00007 0.00000 -0.00267 -0.00272 5.05435 R14 5.24718 0.00004 0.00000 -0.01479 -0.01481 5.23237 R15 5.43876 0.00011 0.00000 0.00347 0.00348 5.44223 R16 5.05648 -0.00001 0.00000 0.00765 0.00763 5.06410 R17 5.24672 -0.00001 0.00000 0.01518 0.01516 5.26189 R18 2.03341 -0.00002 0.00000 -0.00020 -0.00019 2.03322 R19 2.03006 0.00005 0.00000 -0.00042 -0.00042 2.02964 R20 5.05630 -0.00001 0.00000 0.00839 0.00836 5.06466 R21 3.81557 -0.00003 0.00000 0.00443 0.00442 3.81999 R22 4.64220 -0.00003 0.00000 0.00087 0.00088 4.64308 R23 4.52056 -0.00002 0.00000 -0.00043 -0.00041 4.52015 R24 4.64207 -0.00003 0.00000 0.00167 0.00168 4.64375 R25 5.24647 -0.00001 0.00000 0.01587 0.01585 5.26232 R26 4.52056 -0.00003 0.00000 -0.00063 -0.00062 4.51994 R27 2.03335 -0.00004 0.00000 -0.00017 -0.00015 2.03320 R28 2.03001 0.00005 0.00000 -0.00033 -0.00034 2.02967 R29 2.62442 0.00008 0.00000 0.00285 0.00289 2.62731 R30 2.62606 -0.00006 0.00000 -0.00116 -0.00112 2.62494 R31 2.03309 0.00001 0.00000 -0.00006 -0.00006 2.03303 R32 2.03341 -0.00002 0.00000 -0.00020 -0.00019 2.03322 R33 2.03002 0.00006 0.00000 -0.00029 -0.00028 2.02974 A1 1.98664 -0.00003 0.00000 -0.00105 -0.00104 1.98560 A2 2.07867 -0.00006 0.00000 -0.00393 -0.00394 2.07472 A3 1.51771 0.00004 0.00000 0.00251 0.00253 1.52024 A4 1.49255 -0.00003 0.00000 0.00533 0.00532 1.49788 A5 2.28628 0.00003 0.00000 0.00575 0.00574 2.29202 A6 2.07326 0.00011 0.00000 0.00530 0.00532 2.07858 A7 1.43672 -0.00006 0.00000 0.00091 0.00091 1.43763 A8 2.14159 -0.00003 0.00000 -0.00095 -0.00094 2.14065 A9 2.22287 -0.00003 0.00000 -0.00386 -0.00391 2.21896 A10 0.76107 -0.00001 0.00000 -0.00088 -0.00088 0.76019 A11 0.85229 -0.00002 0.00000 -0.00072 -0.00071 0.85157 A12 0.85879 0.00005 0.00000 0.00271 0.00272 0.86151 A13 2.10321 -0.00006 0.00000 -0.00073 -0.00076 2.10245 A14 2.06270 0.00003 0.00000 0.00015 0.00017 2.06287 A15 1.67989 -0.00003 0.00000 -0.00298 -0.00301 1.67688 A16 1.86647 -0.00001 0.00000 0.00000 -0.00004 1.86643 A17 2.06256 0.00002 0.00000 0.00137 0.00138 2.06394 A18 1.67920 -0.00003 0.00000 0.00247 0.00245 1.68164 A19 1.86572 0.00001 0.00000 0.00215 0.00212 1.86784 A20 1.90921 0.00001 0.00000 -0.00312 -0.00312 1.90608 A21 1.51476 0.00000 0.00000 -0.00389 -0.00389 1.51087 A22 2.13688 0.00002 0.00000 0.00199 0.00198 2.13886 A23 1.90854 0.00002 0.00000 0.00646 0.00645 1.91498 A24 1.51404 0.00001 0.00000 0.00738 0.00738 1.52143 A25 0.93519 -0.00002 0.00000 -0.00042 -0.00041 0.93478 A26 1.03771 -0.00001 0.00000 -0.00080 -0.00079 1.03692 A27 0.77002 0.00004 0.00000 0.00261 0.00261 0.77263 A28 1.03723 0.00003 0.00000 0.00244 0.00245 1.03968 A29 0.95585 0.00003 0.00000 0.00231 0.00233 0.95818 A30 0.77059 0.00000 0.00000 -0.00127 -0.00126 0.76933 A31 2.07728 -0.00005 0.00000 -0.00164 -0.00165 2.07562 A32 2.07400 0.00005 0.00000 0.00153 0.00155 2.07555 A33 2.22224 0.00003 0.00000 0.00229 0.00222 2.22446 A34 1.98612 0.00000 0.00000 0.00085 0.00086 1.98698 A35 2.28867 -0.00001 0.00000 -0.00322 -0.00325 2.28542 A36 1.51986 0.00002 0.00000 0.00368 0.00371 1.52357 A37 1.49405 -0.00002 0.00000 -0.00640 -0.00638 1.48767 A38 1.43724 -0.00003 0.00000 -0.00732 -0.00730 1.42994 A39 2.14217 0.00000 0.00000 -0.00341 -0.00345 2.13872 A40 0.85218 -0.00003 0.00000 -0.00162 -0.00161 0.85057 A41 0.85953 0.00001 0.00000 -0.00094 -0.00092 0.85861 A42 0.76081 0.00001 0.00000 0.00005 0.00005 0.76087 A43 0.76110 -0.00001 0.00000 -0.00096 -0.00096 0.76014 A44 0.85230 -0.00002 0.00000 -0.00075 -0.00074 0.85155 A45 1.51780 0.00004 0.00000 0.00218 0.00221 1.52001 A46 1.43692 -0.00007 0.00000 0.00021 0.00022 1.43713 A47 2.22288 -0.00003 0.00000 -0.00395 -0.00400 2.21887 A48 0.85886 0.00005 0.00000 0.00244 0.00245 0.86131 A49 1.49260 -0.00003 0.00000 0.00520 0.00520 1.49780 A50 2.14182 -0.00004 0.00000 -0.00171 -0.00170 2.14012 A51 2.28639 0.00002 0.00000 0.00535 0.00534 2.29173 A52 1.98668 -0.00004 0.00000 -0.00127 -0.00126 1.98542 A53 2.07866 -0.00006 0.00000 -0.00395 -0.00396 2.07470 A54 2.07307 0.00012 0.00000 0.00611 0.00612 2.07919 A55 0.93522 -0.00002 0.00000 -0.00050 -0.00049 0.93473 A56 1.03773 -0.00001 0.00000 -0.00083 -0.00082 1.03690 A57 1.67927 -0.00003 0.00000 0.00219 0.00217 1.68143 A58 1.90917 0.00001 0.00000 -0.00308 -0.00309 1.90609 A59 0.77008 0.00004 0.00000 0.00241 0.00241 0.77249 A60 1.03735 0.00002 0.00000 0.00206 0.00207 1.03941 A61 0.95594 0.00002 0.00000 0.00199 0.00201 0.95795 A62 1.86588 0.00001 0.00000 0.00155 0.00152 1.86740 A63 1.51471 0.00001 0.00000 -0.00383 -0.00382 1.51088 A64 0.77060 0.00000 0.00000 -0.00134 -0.00133 0.76927 A65 2.13682 0.00002 0.00000 0.00206 0.00205 2.13887 A66 1.67992 -0.00004 0.00000 -0.00305 -0.00308 1.67684 A67 1.90848 0.00002 0.00000 0.00654 0.00653 1.91501 A68 1.86650 -0.00001 0.00000 -0.00003 -0.00007 1.86643 A69 1.51397 0.00001 0.00000 0.00754 0.00754 1.52151 A70 2.10323 -0.00006 0.00000 -0.00087 -0.00091 2.10232 A71 2.06272 0.00004 0.00000 0.00012 0.00014 2.06286 A72 2.06253 0.00002 0.00000 0.00147 0.00148 2.06401 A73 0.85222 -0.00003 0.00000 -0.00176 -0.00175 0.85046 A74 0.85951 0.00001 0.00000 -0.00086 -0.00085 0.85866 A75 2.28872 -0.00001 0.00000 -0.00365 -0.00368 2.28504 A76 0.76082 0.00001 0.00000 -0.00001 -0.00001 0.76081 A77 2.22219 0.00003 0.00000 0.00243 0.00236 2.22455 A78 1.51992 0.00002 0.00000 0.00329 0.00333 1.52325 A79 1.43726 -0.00003 0.00000 -0.00725 -0.00723 1.43004 A80 1.49409 -0.00002 0.00000 -0.00677 -0.00675 1.48733 A81 2.14220 0.00000 0.00000 -0.00334 -0.00339 2.13881 A82 2.07715 -0.00005 0.00000 -0.00125 -0.00126 2.07589 A83 2.07409 0.00005 0.00000 0.00130 0.00131 2.07540 A84 1.98616 -0.00001 0.00000 0.00076 0.00076 1.98692 D1 -3.10131 -0.00001 0.00000 -0.00817 -0.00815 -3.10946 D2 -0.31529 0.00000 0.00000 -0.00539 -0.00539 -0.32068 D3 -2.33820 -0.00002 0.00000 -0.01124 -0.01121 -2.34941 D4 -1.98218 -0.00002 0.00000 -0.01422 -0.01421 -1.99639 D5 0.62592 -0.00003 0.00000 -0.00843 -0.00842 0.61750 D6 -2.87124 -0.00003 0.00000 -0.00565 -0.00566 -2.87691 D7 1.38904 -0.00005 0.00000 -0.01150 -0.01149 1.37755 D8 1.74505 -0.00005 0.00000 -0.01448 -0.01449 1.73057 D9 -1.17452 -0.00002 0.00000 -0.01173 -0.01169 -1.18621 D10 1.61150 -0.00001 0.00000 -0.00895 -0.00893 1.60257 D11 -0.41141 -0.00003 0.00000 -0.01480 -0.01475 -0.42616 D12 -0.05539 -0.00003 0.00000 -0.01778 -0.01775 -0.07314 D13 2.55146 -0.00006 0.00000 -0.00100 -0.00098 2.55047 D14 3.01049 -0.00004 0.00000 -0.00215 -0.00213 3.00836 D15 2.15663 -0.00005 0.00000 0.00764 0.00766 2.16429 D16 -1.98315 -0.00004 0.00000 0.00926 0.00927 -1.97388 D17 3.09985 -0.00004 0.00000 -0.01262 -0.01263 3.08721 D18 -2.72431 -0.00003 0.00000 -0.01376 -0.01378 -2.73809 D19 2.70502 -0.00004 0.00000 -0.00398 -0.00399 2.70103 D20 -1.43477 -0.00002 0.00000 -0.00236 -0.00238 -1.43715 D21 2.07113 -0.00001 0.00000 -0.01036 -0.01036 2.06077 D22 2.53016 0.00000 0.00000 -0.01151 -0.01150 2.51865 D23 1.67630 -0.00001 0.00000 -0.00173 -0.00172 1.67458 D24 -2.46349 0.00001 0.00000 -0.00010 -0.00011 -2.46359 D25 2.02996 -0.00004 0.00000 0.00668 0.00668 2.03664 D26 3.10381 0.00001 0.00000 -0.00575 -0.00578 3.09803 D27 -0.62574 -0.00001 0.00000 -0.00412 -0.00413 -0.62986 D28 1.17569 0.00001 0.00000 -0.01172 -0.01174 1.16395 D29 0.31776 0.00000 0.00000 -0.00829 -0.00830 0.30946 D30 2.87140 -0.00002 0.00000 -0.00665 -0.00665 2.86475 D31 -1.61036 0.00000 0.00000 -0.01425 -0.01426 -1.62462 D32 2.34097 0.00000 0.00000 -0.00990 -0.00992 2.33105 D33 -1.38858 -0.00002 0.00000 -0.00826 -0.00827 -1.39685 D34 0.41285 0.00000 0.00000 -0.01586 -0.01588 0.39696 D35 1.98502 0.00002 0.00000 -0.01121 -0.01123 1.97379 D36 -1.74452 0.00000 0.00000 -0.00957 -0.00958 -1.75410 D37 0.05690 0.00002 0.00000 -0.01717 -0.01719 0.03971 D38 2.70511 -0.00004 0.00000 -0.00422 -0.00423 2.70088 D39 1.67639 -0.00001 0.00000 -0.00201 -0.00200 1.67438 D40 2.15672 -0.00005 0.00000 0.00734 0.00737 2.16409 D41 -1.43467 -0.00002 0.00000 -0.00259 -0.00261 -1.43728 D42 -2.46339 0.00001 0.00000 -0.00038 -0.00038 -2.46377 D43 -1.98306 -0.00004 0.00000 0.00898 0.00899 -1.97407 D44 3.09991 -0.00004 0.00000 -0.01279 -0.01280 3.08711 D45 2.07118 -0.00001 0.00000 -0.01058 -0.01057 2.06061 D46 2.55151 -0.00005 0.00000 -0.00122 -0.00120 2.55031 D47 -2.72428 -0.00002 0.00000 -0.01383 -0.01384 -2.73812 D48 2.53018 0.00001 0.00000 -0.01162 -0.01161 2.51857 D49 3.01052 -0.00004 0.00000 -0.00226 -0.00224 3.00827 D50 0.90196 0.00004 0.00000 -0.00436 -0.00435 0.89761 D51 -2.42047 0.00002 0.00000 0.00368 0.00369 -2.41678 D52 2.41967 0.00001 0.00000 0.00126 0.00127 2.42093 D53 3.14080 -0.00002 0.00000 0.01308 0.01309 -3.12930 D54 -1.69869 0.00006 0.00000 -0.00531 -0.00530 -1.70399 D55 3.14145 0.00004 0.00000 -0.00773 -0.00772 3.13372 D56 -2.42060 0.00002 0.00000 0.00409 0.00410 -2.41650 D57 3.14154 0.00004 0.00000 -0.00803 -0.00803 3.13351 D58 1.69850 0.00003 0.00000 -0.01045 -0.01046 1.68804 D59 2.41963 0.00001 0.00000 0.00137 0.00137 2.42100 D60 -2.70445 0.00002 0.00000 -0.00381 -0.00381 -2.70825 D61 -1.67640 0.00004 0.00000 -0.00255 -0.00255 -1.67895 D62 -2.15641 0.00003 0.00000 0.01319 0.01318 -2.14323 D63 1.43508 -0.00002 0.00000 -0.00483 -0.00482 1.43026 D64 2.46312 0.00001 0.00000 -0.00356 -0.00356 2.45956 D65 1.98312 0.00000 0.00000 0.01218 0.01216 1.99528 D66 -3.09819 -0.00002 0.00000 -0.01329 -0.01329 -3.11148 D67 -2.07014 0.00000 0.00000 -0.01203 -0.01204 -2.08218 D68 -2.55015 -0.00001 0.00000 0.00371 0.00369 -2.54646 D69 2.72582 -0.00001 0.00000 -0.01312 -0.01310 2.71273 D70 -2.52931 0.00001 0.00000 -0.01185 -0.01184 -2.54116 D71 -3.00932 0.00000 0.00000 0.00389 0.00388 -3.00544 D72 -2.55031 -0.00001 0.00000 0.00420 0.00418 -2.54613 D73 -3.00945 0.00000 0.00000 0.00422 0.00422 -3.00524 D74 -2.15655 0.00003 0.00000 0.01368 0.01366 -2.14289 D75 1.98295 0.00000 0.00000 0.01269 0.01268 1.99563 D76 -3.09822 -0.00002 0.00000 -0.01321 -0.01322 -3.11143 D77 2.72583 -0.00001 0.00000 -0.01319 -0.01318 2.71265 D78 -2.70446 0.00002 0.00000 -0.00374 -0.00373 -2.70819 D79 1.43505 -0.00001 0.00000 -0.00472 -0.00472 1.43033 D80 -2.07018 0.00000 0.00000 -0.01189 -0.01190 -2.08208 D81 -2.52932 0.00001 0.00000 -0.01187 -0.01187 -2.54119 D82 -1.67642 0.00004 0.00000 -0.00242 -0.00242 -1.67884 D83 2.46308 0.00001 0.00000 -0.00340 -0.00341 2.45968 D84 2.03022 0.00001 0.00000 -0.01011 -0.01011 2.02011 D85 0.90152 -0.00001 0.00000 0.00951 0.00952 0.91104 D86 -0.41142 -0.00004 0.00000 -0.01486 -0.01482 -0.42623 D87 -0.05537 -0.00004 0.00000 -0.01796 -0.01793 -0.07330 D88 -1.17461 -0.00002 0.00000 -0.01154 -0.01150 -1.18611 D89 1.61145 -0.00002 0.00000 -0.00896 -0.00894 1.60251 D90 -2.33836 -0.00002 0.00000 -0.01070 -0.01068 -2.34903 D91 -1.98231 -0.00002 0.00000 -0.01380 -0.01379 -1.99610 D92 -3.10155 0.00000 0.00000 -0.00738 -0.00735 -3.10891 D93 -0.31549 0.00000 0.00000 -0.00480 -0.00480 -0.32029 D94 1.38915 -0.00005 0.00000 -0.01192 -0.01192 1.37724 D95 1.74520 -0.00005 0.00000 -0.01502 -0.01503 1.73017 D96 0.62596 -0.00003 0.00000 -0.00860 -0.00859 0.61736 D97 -2.87116 -0.00003 0.00000 -0.00602 -0.00604 -2.87720 D98 0.41294 0.00000 0.00000 -0.01606 -0.01608 0.39686 D99 2.34097 0.00000 0.00000 -0.01016 -0.01018 2.33079 D100 -1.38855 -0.00002 0.00000 -0.00845 -0.00846 -1.39702 D101 0.05702 0.00002 0.00000 -0.01749 -0.01751 0.03951 D102 1.98506 0.00002 0.00000 -0.01160 -0.01162 1.97344 D103 -1.74447 0.00000 0.00000 -0.00989 -0.00989 -1.75437 D104 1.17584 0.00000 0.00000 -0.01204 -0.01206 1.16377 D105 3.10387 0.00000 0.00000 -0.00615 -0.00617 3.09770 D106 -0.62565 -0.00002 0.00000 -0.00444 -0.00445 -0.63011 D107 -1.61026 0.00000 0.00000 -0.01435 -0.01435 -1.62462 D108 0.31777 0.00000 0.00000 -0.00846 -0.00846 0.30931 D109 2.87143 -0.00002 0.00000 -0.00675 -0.00674 2.86469 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.026673 0.001800 NO RMS Displacement 0.005098 0.001200 NO Predicted change in Energy=-5.863413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144423 0.900475 -0.266534 2 1 0 -0.336770 1.880956 0.132557 3 1 0 -0.325668 0.819575 -1.322131 4 6 0 -0.361186 -0.208490 0.543566 5 6 0 -0.087494 -1.487029 0.075033 6 1 0 -0.419289 -0.057424 1.607157 7 1 0 -0.225837 -2.324322 0.736420 8 1 0 -0.277114 -1.713436 -0.957605 9 6 0 1.872217 0.931888 -0.386594 10 1 0 2.020842 1.775495 -1.037627 11 1 0 2.049751 1.148910 0.650218 12 6 0 2.145691 -0.343605 -0.867522 13 6 0 1.928667 -1.458862 -0.068409 14 1 0 2.203542 -0.483628 -1.932636 15 1 0 2.109779 -2.436746 -0.478990 16 1 0 2.122089 -1.387940 0.985741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075925 0.000000 3 H 1.074095 1.800770 0.000000 4 C 1.390342 2.129626 2.130494 0.000000 5 C 2.412485 3.377687 2.707253 1.388918 0.000000 6 H 2.122225 2.436919 3.059187 1.075836 2.121618 7 H 3.378144 4.249861 3.759214 2.128910 1.075933 8 H 2.706975 3.756549 2.559566 2.127309 1.074038 9 C 2.020455 2.459648 2.391347 2.674649 3.147177 10 H 2.459394 2.634158 2.549673 3.480003 4.040687 11 H 2.390932 2.549382 3.105034 2.768850 3.441922 12 C 2.674611 3.480150 2.768984 2.879906 2.680102 13 C 3.146971 4.040665 3.441674 2.679808 2.021453 14 H 3.194460 4.038497 2.909975 3.575626 3.207240 15 H 4.032816 5.000214 4.152820 3.480864 2.457013 16 H 3.455736 4.178468 4.023793 2.784471 2.391958 6 7 8 9 10 6 H 0.000000 7 H 2.436069 0.000000 8 H 3.056238 1.801537 0.000000 9 C 3.194492 4.033100 3.455925 0.000000 10 H 4.038405 5.000331 4.178473 1.075920 0.000000 11 H 2.909834 4.153201 4.023981 1.074056 1.800629 12 C 3.575621 3.481382 2.784697 1.390311 2.129579 13 C 3.206937 2.457369 2.391850 2.412491 3.377712 14 H 4.426175 4.051407 2.935433 2.122194 2.436812 15 H 4.050847 2.635330 2.539589 3.378264 4.250054 16 H 2.935138 2.540026 3.104629 2.706907 3.756539 11 12 13 14 15 11 H 0.000000 12 C 2.130808 0.000000 13 C 2.707686 1.389057 0.000000 14 H 3.059406 1.075835 2.121787 0.000000 15 H 3.759740 2.129199 1.075935 2.436504 0.000000 16 H 2.559965 2.127388 1.074092 3.056360 1.801549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973878 1.206658 0.262966 2 1 0 1.301399 2.128017 -0.185856 3 1 0 0.811818 1.274940 1.322567 4 6 0 1.412856 0.003292 -0.277643 5 6 0 0.980404 -1.205791 0.251694 6 1 0 1.805934 0.009320 -1.279080 7 1 0 1.303485 -2.121767 -0.211165 8 1 0 0.830657 -1.284537 1.312322 9 6 0 -0.976919 1.204336 -0.262986 10 1 0 -1.306371 2.124899 0.186047 11 1 0 -0.814574 1.273517 -1.322445 12 6 0 -1.413008 -0.000035 0.277644 13 6 0 -0.977366 -1.208128 -0.251700 14 1 0 -1.806108 0.005087 1.279076 15 1 0 -1.297794 -2.125072 0.211092 16 1 0 -0.827514 -1.286395 -1.312404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896801 4.0314859 2.4708330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7196216828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619303867 A.U. after 10 cycles Convg = 0.9834D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000290310 -0.000145490 0.000881366 2 1 0.000247744 0.000196147 -0.000024411 3 1 -0.000382928 -0.000348051 0.000075213 4 6 0.000035429 0.000421778 -0.001109924 5 6 -0.000174413 -0.000063592 0.000269778 6 1 0.000011840 0.000046887 -0.000061163 7 1 -0.000048166 -0.000151352 -0.000085453 8 1 0.000077469 0.000036926 -0.000134875 9 6 -0.000364058 -0.000318271 -0.000860354 10 1 -0.000233326 0.000184286 -0.000035423 11 1 0.000446885 -0.000384181 0.000043871 12 6 -0.000089673 0.000569113 0.001052285 13 6 0.000204326 -0.000063896 -0.000250127 14 1 -0.000015292 0.000059078 0.000051250 15 1 0.000087680 -0.000101327 0.000105066 16 1 -0.000093828 0.000061945 0.000082901 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109924 RMS 0.000349226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000352762 RMS 0.000082245 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02745 -0.00008 0.00622 0.00719 0.00784 Eigenvalues --- 0.00811 0.01042 0.01054 0.01201 0.01210 Eigenvalues --- 0.01225 0.01238 0.01293 0.01443 0.01458 Eigenvalues --- 0.01644 0.01678 0.01913 0.02177 0.02639 Eigenvalues --- 0.03085 0.03377 0.03576 0.04454 0.05355 Eigenvalues --- 0.05784 0.06048 0.07189 0.17807 0.21329 Eigenvalues --- 0.23761 0.25632 0.25993 0.26180 0.27659 Eigenvalues --- 0.27929 0.30452 0.30666 0.31710 0.32725 Eigenvalues --- 0.39025 0.39069 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.30893 -0.29848 -0.19930 -0.19520 0.18218 R23 R24 R22 D7 D94 1 0.17941 0.17029 0.16657 0.12902 0.12824 RFO step: Lambda0=8.274345052D-08 Lambda=-9.29144513D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.355 Iteration 1 RMS(Cart)= 0.03420325 RMS(Int)= 0.00159579 Iteration 2 RMS(Cart)= 0.00080539 RMS(Int)= 0.00090569 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00090569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00007 0.00000 -0.00112 -0.00070 2.03250 R2 2.02975 -0.00004 0.00000 -0.00328 -0.00253 2.02722 R3 2.62737 -0.00035 0.00000 0.01235 0.01379 2.64115 R4 3.81811 -0.00001 0.00000 -0.00310 -0.00344 3.81466 R5 4.64758 -0.00001 0.00000 0.01424 0.01473 4.66231 R6 4.51821 0.00008 0.00000 -0.03779 -0.03778 4.48043 R7 5.05428 -0.00014 0.00000 0.03724 0.03628 5.09056 R8 4.64806 -0.00002 0.00000 0.01580 0.01624 4.66431 R9 4.51899 0.00006 0.00000 -0.03303 -0.03301 4.48598 R10 5.23262 -0.00006 0.00000 0.08930 0.08919 5.32181 R11 2.62467 0.00011 0.00000 -0.00600 -0.00402 2.62065 R12 2.03304 -0.00005 0.00000 0.00006 0.00006 2.03310 R13 5.05435 -0.00014 0.00000 0.03819 0.03726 5.09161 R14 5.23237 -0.00008 0.00000 0.08807 0.08798 5.32035 R15 5.44223 -0.00021 0.00000 0.00884 0.00821 5.45044 R16 5.06410 0.00002 0.00000 -0.04078 -0.04269 5.02141 R17 5.26189 -0.00001 0.00000 -0.10330 -0.10375 5.15814 R18 2.03322 0.00004 0.00000 -0.00176 -0.00119 2.03203 R19 2.02964 0.00001 0.00000 -0.00365 -0.00308 2.02655 R20 5.06466 -0.00001 0.00000 -0.03733 -0.03915 5.02551 R21 3.81999 0.00005 0.00000 -0.00385 -0.00434 3.81566 R22 4.64308 0.00007 0.00000 -0.01013 -0.00953 4.63355 R23 4.52015 0.00001 0.00000 0.02556 0.02588 4.54603 R24 4.64375 0.00007 0.00000 -0.00531 -0.00469 4.63907 R25 5.26232 -0.00001 0.00000 -0.10030 -0.10076 5.16156 R26 4.51994 0.00003 0.00000 0.02453 0.02490 4.54484 R27 2.03320 0.00006 0.00000 -0.00104 -0.00068 2.03251 R28 2.02967 -0.00003 0.00000 -0.00392 -0.00312 2.02656 R29 2.62731 -0.00034 0.00000 0.01206 0.01362 2.64092 R30 2.62494 0.00004 0.00000 -0.00382 -0.00195 2.62299 R31 2.03303 -0.00006 0.00000 0.00001 0.00001 2.03304 R32 2.03322 0.00003 0.00000 -0.00184 -0.00118 2.03204 R33 2.02974 -0.00001 0.00000 -0.00316 -0.00261 2.02713 A1 1.98560 0.00009 0.00000 -0.00680 -0.00700 1.97860 A2 2.07472 0.00011 0.00000 -0.01983 -0.01966 2.05506 A3 1.52024 -0.00008 0.00000 0.04600 0.04678 1.56702 A4 1.49788 0.00007 0.00000 -0.02990 -0.02846 1.46942 A5 2.29202 -0.00010 0.00000 0.00663 0.00531 2.29733 A6 2.07858 -0.00024 0.00000 0.01991 0.02025 2.09883 A7 1.43763 0.00011 0.00000 -0.05093 -0.04963 1.38801 A8 2.14065 0.00005 0.00000 -0.02009 -0.02326 2.11739 A9 2.21896 0.00007 0.00000 0.01290 0.01031 2.22927 A10 0.76019 0.00003 0.00000 -0.00142 -0.00135 0.75884 A11 0.85157 -0.00001 0.00000 -0.00824 -0.00775 0.84382 A12 0.86151 -0.00014 0.00000 0.00618 0.00668 0.86819 A13 2.10245 0.00011 0.00000 -0.00861 -0.00962 2.09283 A14 2.06287 -0.00007 0.00000 0.00449 0.00472 2.06758 A15 1.67688 0.00006 0.00000 0.01050 0.00968 1.68656 A16 1.86643 0.00003 0.00000 -0.01045 -0.01204 1.85439 A17 2.06394 -0.00005 0.00000 0.00286 0.00335 2.06729 A18 1.68164 0.00002 0.00000 -0.01587 -0.01700 1.66464 A19 1.86784 -0.00008 0.00000 0.01012 0.00786 1.87570 A20 1.90608 0.00000 0.00000 0.02515 0.02493 1.93101 A21 1.51087 0.00000 0.00000 0.03021 0.03089 1.54176 A22 2.13886 -0.00005 0.00000 -0.00206 -0.00257 2.13629 A23 1.91498 -0.00004 0.00000 -0.03197 -0.03218 1.88280 A24 1.52143 -0.00004 0.00000 -0.03707 -0.03654 1.48489 A25 0.93478 -0.00001 0.00000 -0.00089 -0.00038 0.93439 A26 1.03692 0.00001 0.00000 -0.00282 -0.00246 1.03446 A27 0.77263 -0.00011 0.00000 0.00034 0.00068 0.77330 A28 1.03968 -0.00010 0.00000 0.00305 0.00329 1.04298 A29 0.95818 -0.00010 0.00000 0.00136 0.00145 0.95963 A30 0.76933 0.00001 0.00000 0.00263 0.00307 0.77240 A31 2.07562 0.00011 0.00000 0.00875 0.00864 2.08426 A32 2.07555 -0.00006 0.00000 -0.00926 -0.00865 2.06690 A33 2.22446 -0.00005 0.00000 -0.01388 -0.01763 2.20683 A34 1.98698 -0.00002 0.00000 0.00107 0.00093 1.98791 A35 2.28542 0.00002 0.00000 0.00805 0.00630 2.29172 A36 1.52357 -0.00003 0.00000 -0.03717 -0.03567 1.48791 A37 1.48767 0.00003 0.00000 0.04009 0.04115 1.52882 A38 1.42994 0.00001 0.00000 0.05322 0.05454 1.48448 A39 2.13872 -0.00001 0.00000 0.02145 0.01872 2.15744 A40 0.85057 0.00004 0.00000 0.00662 0.00726 0.85784 A41 0.85861 -0.00001 0.00000 -0.00142 -0.00064 0.85798 A42 0.76087 -0.00001 0.00000 -0.00176 -0.00171 0.75915 A43 0.76014 0.00003 0.00000 -0.00152 -0.00146 0.75868 A44 0.85155 -0.00001 0.00000 -0.00842 -0.00794 0.84361 A45 1.52001 -0.00007 0.00000 0.04522 0.04602 1.56603 A46 1.43713 0.00013 0.00000 -0.05398 -0.05258 1.38455 A47 2.21887 0.00007 0.00000 0.01225 0.00966 2.22853 A48 0.86131 -0.00013 0.00000 0.00499 0.00550 0.86681 A49 1.49780 0.00007 0.00000 -0.02973 -0.02832 1.46947 A50 2.14012 0.00006 0.00000 -0.02318 -0.02632 2.11380 A51 2.29173 -0.00009 0.00000 0.00553 0.00420 2.29593 A52 1.98542 0.00011 0.00000 -0.00803 -0.00810 1.97732 A53 2.07470 0.00012 0.00000 -0.01984 -0.01965 2.05505 A54 2.07919 -0.00028 0.00000 0.02333 0.02357 2.10276 A55 0.93473 0.00000 0.00000 -0.00123 -0.00071 0.93402 A56 1.03690 0.00001 0.00000 -0.00278 -0.00243 1.03447 A57 1.68143 0.00003 0.00000 -0.01720 -0.01838 1.66305 A58 1.90609 -0.00001 0.00000 0.02541 0.02519 1.93128 A59 0.77249 -0.00011 0.00000 -0.00038 -0.00004 0.77246 A60 1.03941 -0.00009 0.00000 0.00161 0.00191 1.04132 A61 0.95795 -0.00008 0.00000 0.00032 0.00045 0.95841 A62 1.86740 -0.00006 0.00000 0.00772 0.00550 1.87290 A63 1.51088 0.00000 0.00000 0.03044 0.03106 1.54194 A64 0.76927 0.00003 0.00000 0.00221 0.00265 0.77192 A65 2.13887 -0.00005 0.00000 -0.00203 -0.00255 2.13632 A66 1.67684 0.00007 0.00000 0.01037 0.00960 1.68644 A67 1.91501 -0.00005 0.00000 -0.03182 -0.03201 1.88301 A68 1.86643 0.00004 0.00000 -0.01017 -0.01170 1.85473 A69 1.52151 -0.00005 0.00000 -0.03660 -0.03606 1.48545 A70 2.10232 0.00013 0.00000 -0.00958 -0.01059 2.09173 A71 2.06286 -0.00008 0.00000 0.00491 0.00511 2.06797 A72 2.06401 -0.00005 0.00000 0.00319 0.00370 2.06772 A73 0.85046 0.00005 0.00000 0.00577 0.00641 0.85687 A74 0.85866 0.00000 0.00000 -0.00118 -0.00040 0.85826 A75 2.28504 0.00003 0.00000 0.00521 0.00337 2.28842 A76 0.76081 -0.00001 0.00000 -0.00225 -0.00217 0.75865 A77 2.22455 -0.00004 0.00000 -0.01361 -0.01725 2.20730 A78 1.52325 -0.00003 0.00000 -0.03947 -0.03797 1.48528 A79 1.43004 0.00001 0.00000 0.05389 0.05505 1.48509 A80 1.48733 0.00003 0.00000 0.03753 0.03867 1.52600 A81 2.13881 -0.00001 0.00000 0.02191 0.01916 2.15797 A82 2.07589 0.00010 0.00000 0.01048 0.01037 2.08625 A83 2.07540 -0.00006 0.00000 -0.01037 -0.00962 2.06578 A84 1.98692 -0.00002 0.00000 0.00117 0.00090 1.98782 D1 -3.10946 0.00005 0.00000 0.01188 0.01285 -3.09661 D2 -0.32068 0.00003 0.00000 0.00855 0.00875 -0.31193 D3 -2.34941 0.00007 0.00000 0.03829 0.03921 -2.31020 D4 -1.99639 0.00008 0.00000 0.05705 0.05730 -1.93910 D5 0.61750 0.00010 0.00000 0.02649 0.02701 0.64451 D6 -2.87691 0.00007 0.00000 0.02315 0.02290 -2.85400 D7 1.37755 0.00012 0.00000 0.05289 0.05337 1.43092 D8 1.73057 0.00013 0.00000 0.07166 0.07145 1.80202 D9 -1.18621 0.00010 0.00000 0.07315 0.07365 -1.11256 D10 1.60257 0.00008 0.00000 0.06981 0.06954 1.67211 D11 -0.42616 0.00012 0.00000 0.09956 0.10001 -0.32615 D12 -0.07314 0.00013 0.00000 0.11832 0.11809 0.04495 D13 2.55047 0.00013 0.00000 -0.03374 -0.03361 2.51687 D14 3.00836 0.00013 0.00000 -0.02540 -0.02526 2.98310 D15 2.16429 0.00012 0.00000 -0.09584 -0.09576 2.06853 D16 -1.97388 0.00007 0.00000 -0.09156 -0.09177 -2.06566 D17 3.08721 0.00014 0.00000 0.07783 0.07772 -3.11825 D18 -2.73809 0.00013 0.00000 0.08617 0.08607 -2.65202 D19 2.70103 0.00012 0.00000 0.01573 0.01557 2.71660 D20 -1.43715 0.00008 0.00000 0.02001 0.01956 -1.41759 D21 2.06077 0.00002 0.00000 0.07904 0.07949 2.14025 D22 2.51865 0.00002 0.00000 0.08738 0.08783 2.60649 D23 1.67458 0.00001 0.00000 0.01694 0.01734 1.69192 D24 -2.46359 -0.00003 0.00000 0.02122 0.02132 -2.44227 D25 2.03664 0.00008 0.00000 -0.07410 -0.07378 1.96285 D26 3.09803 -0.00001 0.00000 0.03157 0.03043 3.12846 D27 -0.62986 0.00005 0.00000 0.03293 0.03238 -0.59748 D28 1.16395 -0.00003 0.00000 0.09198 0.09087 1.25482 D29 0.30946 0.00002 0.00000 0.03459 0.03427 0.34373 D30 2.86475 0.00008 0.00000 0.03595 0.03622 2.90097 D31 -1.62462 0.00001 0.00000 0.09500 0.09471 -1.52991 D32 2.33105 0.00001 0.00000 0.05550 0.05432 2.38537 D33 -1.39685 0.00006 0.00000 0.05687 0.05628 -1.34057 D34 0.39696 -0.00001 0.00000 0.11591 0.11477 0.51173 D35 1.97379 -0.00004 0.00000 0.07732 0.07704 2.05083 D36 -1.75410 0.00001 0.00000 0.07868 0.07899 -1.67511 D37 0.03971 -0.00006 0.00000 0.13773 0.13748 0.17719 D38 2.70088 0.00012 0.00000 0.01548 0.01529 2.71617 D39 1.67438 0.00001 0.00000 0.01614 0.01651 1.69089 D40 2.16409 0.00012 0.00000 -0.09631 -0.09622 2.06787 D41 -1.43728 0.00008 0.00000 0.01996 0.01950 -1.41778 D42 -2.46377 -0.00003 0.00000 0.02062 0.02071 -2.44306 D43 -1.97407 0.00007 0.00000 -0.09183 -0.09201 -2.06608 D44 3.08711 0.00013 0.00000 0.07771 0.07761 -3.11847 D45 2.06061 0.00002 0.00000 0.07838 0.07882 2.13943 D46 2.55031 0.00013 0.00000 -0.03408 -0.03391 2.51641 D47 -2.73812 0.00012 0.00000 0.08655 0.08645 -2.65167 D48 2.51857 0.00001 0.00000 0.08722 0.08767 2.60623 D49 3.00827 0.00012 0.00000 -0.02524 -0.02506 2.98321 D50 0.89761 -0.00010 0.00000 0.06798 0.06803 0.96564 D51 -2.41678 -0.00008 0.00000 0.00211 0.00194 -2.41485 D52 2.42093 -0.00001 0.00000 0.00321 0.00353 2.42446 D53 -3.12930 0.00003 0.00000 -0.08075 -0.08056 3.07333 D54 -1.70399 -0.00020 0.00000 0.08595 0.08538 -1.61861 D55 3.13372 -0.00013 0.00000 0.08705 0.08698 -3.06248 D56 -2.41650 -0.00008 0.00000 0.00309 0.00289 -2.41362 D57 3.13351 -0.00012 0.00000 0.08632 0.08630 -3.06337 D58 1.68804 -0.00005 0.00000 0.08742 0.08790 1.77594 D59 2.42100 -0.00001 0.00000 0.00347 0.00381 2.42481 D60 -2.70825 -0.00003 0.00000 0.03370 0.03388 -2.67437 D61 -1.67895 -0.00007 0.00000 0.02836 0.02793 -1.65102 D62 -2.14323 -0.00008 0.00000 -0.09430 -0.09467 -2.23790 D63 1.43026 0.00003 0.00000 0.03493 0.03535 1.46560 D64 2.45956 0.00000 0.00000 0.02959 0.02940 2.48896 D65 1.99528 -0.00001 0.00000 -0.09307 -0.09320 1.90208 D66 -3.11148 0.00006 0.00000 0.08853 0.08872 -3.02276 D67 -2.08218 0.00002 0.00000 0.08318 0.08277 -1.99940 D68 -2.54646 0.00001 0.00000 -0.03948 -0.03983 -2.58629 D69 2.71273 0.00001 0.00000 0.09834 0.09842 2.81115 D70 -2.54116 -0.00003 0.00000 0.09299 0.09248 -2.44868 D71 -3.00544 -0.00004 0.00000 -0.02967 -0.03013 -3.03556 D72 -2.54613 0.00001 0.00000 -0.03744 -0.03788 -2.58401 D73 -3.00524 -0.00003 0.00000 -0.02836 -0.02887 -3.03411 D74 -2.14289 -0.00009 0.00000 -0.09195 -0.09243 -2.23532 D75 1.99563 -0.00001 0.00000 -0.09119 -0.09142 1.90421 D76 -3.11143 0.00005 0.00000 0.08894 0.08920 -3.02223 D77 2.71265 0.00001 0.00000 0.09802 0.09821 2.81086 D78 -2.70819 -0.00005 0.00000 0.03443 0.03465 -2.67354 D79 1.43033 0.00003 0.00000 0.03519 0.03566 1.46599 D80 -2.08208 0.00003 0.00000 0.08399 0.08359 -1.99849 D81 -2.54119 -0.00002 0.00000 0.09307 0.09260 -2.44859 D82 -1.67884 -0.00008 0.00000 0.02948 0.02904 -1.64980 D83 2.45968 0.00000 0.00000 0.03024 0.03005 2.48973 D84 2.02011 -0.00005 0.00000 0.08283 0.08316 2.10327 D85 0.91104 0.00004 0.00000 -0.07285 -0.07284 0.83820 D86 -0.42623 0.00014 0.00000 0.09914 0.09954 -0.32669 D87 -0.07330 0.00016 0.00000 0.11729 0.11705 0.04374 D88 -1.18611 0.00011 0.00000 0.07361 0.07411 -1.11200 D89 1.60251 0.00009 0.00000 0.06966 0.06938 1.67189 D90 -2.34903 0.00006 0.00000 0.03964 0.04052 -2.30851 D91 -1.99610 0.00009 0.00000 0.05778 0.05803 -1.93807 D92 -3.10891 0.00004 0.00000 0.01411 0.01509 -3.09382 D93 -0.32029 0.00002 0.00000 0.01015 0.01036 -0.30993 D94 1.37724 0.00012 0.00000 0.05066 0.05106 1.42830 D95 1.73017 0.00014 0.00000 0.06880 0.06856 1.79873 D96 0.61736 0.00010 0.00000 0.02513 0.02562 0.64299 D97 -2.87720 0.00008 0.00000 0.02117 0.02089 -2.85631 D98 0.39686 0.00000 0.00000 0.11546 0.11427 0.51113 D99 2.33079 0.00002 0.00000 0.05352 0.05234 2.38313 D100 -1.39702 0.00007 0.00000 0.05625 0.05562 -1.34140 D101 0.03951 -0.00005 0.00000 0.13673 0.13637 0.17588 D102 1.97344 -0.00003 0.00000 0.07479 0.07444 2.04788 D103 -1.75437 0.00002 0.00000 0.07752 0.07772 -1.67665 D104 1.16377 -0.00002 0.00000 0.09136 0.09021 1.25398 D105 3.09770 0.00000 0.00000 0.02942 0.02828 3.12598 D106 -0.63011 0.00005 0.00000 0.03214 0.03156 -0.59855 D107 -1.62462 0.00001 0.00000 0.09498 0.09466 -1.52996 D108 0.30931 0.00003 0.00000 0.03304 0.03273 0.34204 D109 2.86469 0.00008 0.00000 0.03576 0.03601 2.90070 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.179894 0.001800 NO RMS Displacement 0.034212 0.001200 NO Predicted change in Energy=-5.274332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140061 0.906447 -0.230761 2 1 0 -0.321671 1.866391 0.219060 3 1 0 -0.342234 0.885089 -1.284078 4 6 0 -0.359515 -0.230722 0.551594 5 6 0 -0.088490 -1.488653 0.034541 6 1 0 -0.410660 -0.115947 1.620099 7 1 0 -0.248704 -2.357441 0.647577 8 1 0 -0.256295 -1.657785 -1.011064 9 6 0 1.869333 0.928195 -0.422439 10 1 0 2.007186 1.738186 -1.116516 11 1 0 2.062097 1.204679 0.595625 12 6 0 2.146381 -0.366399 -0.870015 13 6 0 1.929276 -1.449266 -0.029255 14 1 0 2.199036 -0.542566 -1.930026 15 1 0 2.130489 -2.444309 -0.383794 16 1 0 2.098628 -1.320083 1.022096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075552 0.000000 3 H 1.072757 1.795216 0.000000 4 C 1.397639 2.123651 2.148261 0.000000 5 C 2.410301 3.368195 2.727232 1.386791 0.000000 6 H 2.131712 2.429093 3.072621 1.075868 2.121817 7 H 3.381752 4.246140 3.775452 2.131766 1.075302 8 H 2.682847 3.733268 2.558931 2.118740 1.072406 9 C 2.018633 2.468244 2.373881 2.694364 3.143734 10 H 2.467189 2.687707 2.505120 3.501495 4.016128 11 H 2.370940 2.502402 3.068588 2.815408 3.491973 12 C 2.693808 3.501815 2.816181 2.884250 2.659384 13 C 3.141998 4.015221 3.490495 2.657217 2.019159 14 H 3.233963 4.095803 2.985548 3.577970 3.160281 15 H 4.050479 4.995863 4.243791 3.460497 2.451969 16 H 3.396883 4.081216 4.017341 2.729569 2.405653 6 7 8 9 10 6 H 0.000000 7 H 2.448740 0.000000 8 H 3.053540 1.800184 0.000000 9 C 3.234280 4.052953 3.398833 0.000000 10 H 4.095467 4.997522 4.082534 1.075560 0.000000 11 H 2.984649 4.246316 4.018717 1.072407 1.794177 12 C 3.577968 3.464645 2.731378 1.397517 2.123539 13 C 3.158071 2.454889 2.405026 2.410500 3.368688 14 H 4.426726 3.991145 2.849009 2.131820 2.429081 15 H 3.986765 2.594577 2.590140 3.382821 4.247982 16 H 2.846767 2.593520 3.129448 2.682166 3.732965 11 12 13 14 15 11 H 0.000000 12 C 2.150230 0.000000 13 C 2.729751 1.388025 0.000000 14 H 3.074171 1.075839 2.123160 0.000000 15 H 3.778763 2.134098 1.075311 2.451970 0.000000 16 H 2.560788 2.119405 1.072710 3.054445 1.800396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969737 1.220384 0.229246 2 1 0 1.295251 2.117385 -0.266980 3 1 0 0.826337 1.346281 1.284895 4 6 0 1.414249 -0.002889 -0.280074 5 6 0 0.979380 -1.189086 0.291776 6 1 0 1.803644 -0.029814 -1.282640 7 1 0 1.316794 -2.125946 -0.114080 8 1 0 0.804257 -1.211738 1.349543 9 6 0 -0.995999 1.200330 -0.229403 10 1 0 -1.338609 2.090491 0.267651 11 1 0 -0.852138 1.332151 -1.283909 12 6 0 -1.414886 -0.031639 0.280341 13 6 0 -0.953450 -1.208982 -0.291983 14 1 0 -1.803675 -0.066706 1.282860 15 1 0 -1.267638 -2.154096 0.113405 16 1 0 -0.778398 -1.226717 -1.350164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898416 4.0297517 2.4748542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.6853923350 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618584411 A.U. after 12 cycles Convg = 0.5072D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653310 -0.001944339 0.005267794 2 1 0.000935074 0.001435072 -0.000537694 3 1 -0.001908159 -0.002736309 -0.000360942 4 6 0.000825419 0.004566233 -0.006573807 5 6 -0.001185113 -0.000400713 0.002866921 6 1 -0.000403187 0.000469434 -0.000490094 7 1 0.000333765 -0.000261902 0.000671477 8 1 0.000550077 -0.000997271 -0.001177477 9 6 -0.001098729 -0.003000996 -0.005006129 10 1 -0.000909827 0.001448640 0.000080420 11 1 0.002375542 -0.002717204 0.001326183 12 6 -0.001242625 0.005049462 0.006019000 13 6 0.001324223 -0.000486460 -0.002953297 14 1 0.000361921 0.000618603 0.000366886 15 1 -0.000043059 -0.000307073 -0.000688640 16 1 -0.000568633 -0.000735178 0.001189398 ------------------------------------------------------------------- Cartesian Forces: Max 0.006573807 RMS 0.002306596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002442634 RMS 0.000516492 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02742 0.00158 0.00624 0.00717 0.00786 Eigenvalues --- 0.00814 0.01044 0.01067 0.01205 0.01224 Eigenvalues --- 0.01230 0.01242 0.01293 0.01460 0.01497 Eigenvalues --- 0.01647 0.01718 0.02030 0.02182 0.02664 Eigenvalues --- 0.03113 0.03387 0.03596 0.04481 0.05706 Eigenvalues --- 0.06008 0.06140 0.07395 0.18202 0.21537 Eigenvalues --- 0.23924 0.25852 0.26167 0.26450 0.27835 Eigenvalues --- 0.28089 0.30599 0.30737 0.31974 0.33005 Eigenvalues --- 0.39029 0.39072 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 -0.30764 0.29879 0.20190 0.19803 -0.17831 R23 R24 R22 D7 D94 1 -0.17545 -0.17058 -0.16765 -0.13054 -0.13032 RFO step: Lambda0=1.083227818D-06 Lambda=-1.19788900D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01730880 RMS(Int)= 0.00043153 Iteration 2 RMS(Cart)= 0.00020859 RMS(Int)= 0.00027814 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00027814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03250 0.00037 0.00000 0.00080 0.00096 2.03346 R2 2.02722 0.00002 0.00000 0.00197 0.00241 2.02963 R3 2.64115 -0.00244 0.00000 -0.01627 -0.01609 2.62506 R4 3.81466 0.00025 0.00000 0.00392 0.00371 3.81838 R5 4.66231 0.00032 0.00000 -0.01475 -0.01474 4.64757 R6 4.48043 0.00073 0.00000 0.03468 0.03451 4.51494 R7 5.09056 -0.00093 0.00000 -0.01835 -0.01853 5.07203 R8 4.66431 0.00026 0.00000 -0.01656 -0.01657 4.64774 R9 4.48598 0.00060 0.00000 0.02970 0.02954 4.51552 R10 5.32181 -0.00076 0.00000 -0.03649 -0.03620 5.28561 R11 2.62065 0.00070 0.00000 0.00326 0.00373 2.62439 R12 2.03310 -0.00042 0.00000 -0.00004 -0.00004 2.03306 R13 5.09161 -0.00097 0.00000 -0.01933 -0.01952 5.07209 R14 5.32035 -0.00092 0.00000 -0.03576 -0.03544 5.28491 R15 5.45044 -0.00106 0.00000 -0.01053 -0.01087 5.43957 R16 5.02141 0.00026 0.00000 0.02301 0.02240 5.04381 R17 5.15814 0.00025 0.00000 0.04881 0.04883 5.20697 R18 2.03203 0.00023 0.00000 0.00080 0.00095 2.03298 R19 2.02655 0.00080 0.00000 0.00366 0.00387 2.03043 R20 5.02551 0.00001 0.00000 0.01870 0.01814 5.04364 R21 3.81566 0.00019 0.00000 0.00357 0.00340 3.81906 R22 4.63355 0.00033 0.00000 0.01021 0.01034 4.64389 R23 4.54603 -0.00010 0.00000 -0.01900 -0.01897 4.52706 R24 4.63907 0.00032 0.00000 0.00492 0.00506 4.64413 R25 5.16156 0.00021 0.00000 0.04550 0.04551 5.20707 R26 4.54484 0.00002 0.00000 -0.01767 -0.01762 4.52722 R27 2.03251 0.00032 0.00000 0.00078 0.00092 2.03344 R28 2.02656 0.00010 0.00000 0.00256 0.00305 2.02961 R29 2.64092 -0.00240 0.00000 -0.01611 -0.01587 2.62506 R30 2.62299 0.00009 0.00000 0.00072 0.00114 2.62412 R31 2.03304 -0.00045 0.00000 0.00002 0.00002 2.03306 R32 2.03204 0.00020 0.00000 0.00072 0.00092 2.03296 R33 2.02713 0.00069 0.00000 0.00299 0.00319 2.03032 A1 1.97860 0.00054 0.00000 0.00861 0.00861 1.98721 A2 2.05506 0.00053 0.00000 0.01914 0.01928 2.07434 A3 1.56702 -0.00040 0.00000 -0.03303 -0.03294 1.53408 A4 1.46942 0.00044 0.00000 0.01355 0.01411 1.48353 A5 2.29733 -0.00057 0.00000 -0.01054 -0.01089 2.28645 A6 2.09883 -0.00128 0.00000 -0.02584 -0.02582 2.07301 A7 1.38801 0.00061 0.00000 0.03350 0.03400 1.42201 A8 2.11739 0.00040 0.00000 0.02023 0.01875 2.13614 A9 2.22927 0.00030 0.00000 -0.00099 -0.00147 2.22780 A10 0.75884 0.00018 0.00000 0.00211 0.00217 0.76101 A11 0.84382 -0.00019 0.00000 0.00517 0.00527 0.84910 A12 0.86819 -0.00083 0.00000 -0.01086 -0.01079 0.85741 A13 2.09283 0.00055 0.00000 0.01064 0.01050 2.10333 A14 2.06758 -0.00036 0.00000 -0.00415 -0.00419 2.06339 A15 1.68656 0.00021 0.00000 -0.00146 -0.00155 1.68501 A16 1.85439 0.00035 0.00000 0.01061 0.01031 1.86469 A17 2.06729 -0.00021 0.00000 -0.00533 -0.00523 2.06206 A18 1.66464 -0.00004 0.00000 0.00934 0.00910 1.67374 A19 1.87570 -0.00052 0.00000 -0.00800 -0.00872 1.86698 A20 1.93101 0.00001 0.00000 -0.00959 -0.00965 1.92136 A21 1.54176 -0.00009 0.00000 -0.01294 -0.01261 1.52915 A22 2.13629 -0.00020 0.00000 0.00117 0.00103 2.13732 A23 1.88280 -0.00005 0.00000 0.01479 0.01474 1.89754 A24 1.48489 -0.00019 0.00000 0.01591 0.01609 1.50097 A25 0.93439 -0.00017 0.00000 0.00026 0.00037 0.93476 A26 1.03446 0.00012 0.00000 0.00434 0.00438 1.03884 A27 0.77330 -0.00062 0.00000 -0.00592 -0.00591 0.76740 A28 1.04298 -0.00064 0.00000 -0.00761 -0.00763 1.03534 A29 0.95963 -0.00049 0.00000 -0.00407 -0.00416 0.95547 A30 0.77240 0.00022 0.00000 0.00035 0.00044 0.77283 A31 2.08426 0.00056 0.00000 -0.00343 -0.00340 2.08086 A32 2.06690 0.00003 0.00000 0.00696 0.00706 2.07396 A33 2.20683 -0.00017 0.00000 0.00912 0.00808 2.21491 A34 1.98791 -0.00030 0.00000 -0.00179 -0.00184 1.98607 A35 2.29172 0.00005 0.00000 -0.00068 -0.00119 2.29053 A36 1.48791 -0.00007 0.00000 0.01910 0.01945 1.50735 A37 1.52882 -0.00017 0.00000 -0.02246 -0.02220 1.50662 A38 1.48448 -0.00041 0.00000 -0.03333 -0.03290 1.45158 A39 2.15744 -0.00016 0.00000 -0.01110 -0.01195 2.14549 A40 0.85784 0.00016 0.00000 -0.00402 -0.00382 0.85401 A41 0.85798 0.00016 0.00000 0.00203 0.00223 0.86020 A42 0.75915 0.00008 0.00000 0.00093 0.00095 0.76010 A43 0.75868 0.00015 0.00000 0.00216 0.00221 0.76089 A44 0.84361 -0.00019 0.00000 0.00534 0.00544 0.84905 A45 1.56603 -0.00036 0.00000 -0.03212 -0.03204 1.53400 A46 1.38455 0.00070 0.00000 0.03664 0.03720 1.42176 A47 2.22853 0.00032 0.00000 -0.00030 -0.00078 2.22775 A48 0.86681 -0.00077 0.00000 -0.00951 -0.00942 0.85739 A49 1.46947 0.00043 0.00000 0.01344 0.01397 1.48344 A50 2.11380 0.00045 0.00000 0.02339 0.02193 2.13574 A51 2.29593 -0.00052 0.00000 -0.00922 -0.00958 2.28634 A52 1.97732 0.00068 0.00000 0.01006 0.01011 1.98743 A53 2.05505 0.00058 0.00000 0.01926 0.01942 2.07446 A54 2.10276 -0.00154 0.00000 -0.02982 -0.02984 2.07292 A55 0.93402 -0.00008 0.00000 0.00066 0.00078 0.93480 A56 1.03447 0.00020 0.00000 0.00436 0.00441 1.03888 A57 1.66305 0.00007 0.00000 0.01103 0.01076 1.67381 A58 1.93128 -0.00001 0.00000 -0.00992 -0.00996 1.92132 A59 0.77246 -0.00059 0.00000 -0.00511 -0.00508 0.76737 A60 1.04132 -0.00053 0.00000 -0.00600 -0.00599 1.03533 A61 0.95841 -0.00038 0.00000 -0.00286 -0.00293 0.95548 A62 1.87290 -0.00039 0.00000 -0.00521 -0.00590 1.86701 A63 1.54194 -0.00008 0.00000 -0.01309 -0.01280 1.52915 A64 0.77192 0.00035 0.00000 0.00089 0.00099 0.77291 A65 2.13632 -0.00017 0.00000 0.00116 0.00103 2.13735 A66 1.68644 0.00031 0.00000 -0.00127 -0.00135 1.68509 A67 1.88301 -0.00009 0.00000 0.01457 0.01455 1.89755 A68 1.85473 0.00041 0.00000 0.01031 0.01003 1.86476 A69 1.48545 -0.00026 0.00000 0.01533 0.01551 1.50096 A70 2.09173 0.00070 0.00000 0.01188 0.01174 2.10347 A71 2.06797 -0.00044 0.00000 -0.00467 -0.00471 2.06326 A72 2.06772 -0.00025 0.00000 -0.00575 -0.00564 2.06207 A73 0.85687 0.00028 0.00000 -0.00305 -0.00286 0.85401 A74 0.85826 0.00027 0.00000 0.00181 0.00201 0.86027 A75 2.28842 0.00019 0.00000 0.00257 0.00201 2.29043 A76 0.75865 0.00009 0.00000 0.00139 0.00142 0.76007 A77 2.20730 -0.00008 0.00000 0.00856 0.00758 2.21488 A78 1.48528 -0.00006 0.00000 0.02162 0.02196 1.50724 A79 1.48509 -0.00044 0.00000 -0.03388 -0.03353 1.45156 A80 1.52600 -0.00016 0.00000 -0.01982 -0.01953 1.50647 A81 2.15797 -0.00018 0.00000 -0.01169 -0.01254 2.14543 A82 2.08625 0.00051 0.00000 -0.00534 -0.00529 2.08097 A83 2.06578 0.00002 0.00000 0.00794 0.00809 2.07387 A84 1.98782 -0.00028 0.00000 -0.00157 -0.00167 1.98615 D1 -3.09661 0.00029 0.00000 0.00156 0.00177 -3.09484 D2 -0.31193 0.00020 0.00000 0.00399 0.00403 -0.30790 D3 -2.31020 0.00026 0.00000 -0.01122 -0.01104 -2.32123 D4 -1.93910 0.00035 0.00000 -0.01942 -0.01941 -1.95850 D5 0.64451 0.00047 0.00000 -0.00513 -0.00501 0.63950 D6 -2.85400 0.00038 0.00000 -0.00270 -0.00275 -2.85675 D7 1.43092 0.00044 0.00000 -0.01791 -0.01782 1.41310 D8 1.80202 0.00053 0.00000 -0.02611 -0.02619 1.77583 D9 -1.11256 0.00051 0.00000 -0.03028 -0.03032 -1.14288 D10 1.67211 0.00042 0.00000 -0.02785 -0.02806 1.64405 D11 -0.32615 0.00048 0.00000 -0.04306 -0.04312 -0.36928 D12 0.04495 0.00057 0.00000 -0.05126 -0.05150 -0.00655 D13 2.51687 0.00080 0.00000 0.02391 0.02379 2.54065 D14 2.98310 0.00088 0.00000 0.01927 0.01917 3.00227 D15 2.06853 0.00091 0.00000 0.05398 0.05387 2.12240 D16 -2.06566 0.00066 0.00000 0.04960 0.04941 -2.01625 D17 -3.11825 0.00063 0.00000 -0.03246 -0.03250 3.13244 D18 -2.65202 0.00071 0.00000 -0.03710 -0.03712 -2.68913 D19 2.71660 0.00074 0.00000 -0.00239 -0.00241 2.71419 D20 -1.41759 0.00049 0.00000 -0.00678 -0.00688 -1.42447 D21 2.14025 -0.00014 0.00000 -0.03883 -0.03869 2.10157 D22 2.60649 -0.00006 0.00000 -0.04346 -0.04330 2.56319 D23 1.69192 -0.00003 0.00000 -0.00875 -0.00860 1.68332 D24 -2.44227 -0.00028 0.00000 -0.01314 -0.01306 -2.45533 D25 1.96285 0.00063 0.00000 0.04091 0.04104 2.00389 D26 3.12846 -0.00015 0.00000 -0.01467 -0.01497 3.11349 D27 -0.59748 0.00027 0.00000 -0.01204 -0.01218 -0.60966 D28 1.25482 -0.00044 0.00000 -0.04737 -0.04765 1.20717 D29 0.34373 -0.00003 0.00000 -0.01734 -0.01743 0.32630 D30 2.90097 0.00039 0.00000 -0.01470 -0.01464 2.88633 D31 -1.52991 -0.00032 0.00000 -0.05003 -0.05012 -1.58003 D32 2.38537 -0.00013 0.00000 -0.02475 -0.02506 2.36031 D33 -1.34057 0.00029 0.00000 -0.02212 -0.02227 -1.36284 D34 0.51173 -0.00042 0.00000 -0.05745 -0.05774 0.45399 D35 2.05083 -0.00054 0.00000 -0.03971 -0.03959 2.01124 D36 -1.67511 -0.00012 0.00000 -0.03708 -0.03680 -1.71191 D37 0.17719 -0.00083 0.00000 -0.07241 -0.07227 0.10492 D38 2.71617 0.00069 0.00000 -0.00203 -0.00207 2.71410 D39 1.69089 -0.00001 0.00000 -0.00765 -0.00753 1.68336 D40 2.06787 0.00090 0.00000 0.05464 0.05453 2.12240 D41 -1.41778 0.00044 0.00000 -0.00670 -0.00681 -1.42459 D42 -2.44306 -0.00026 0.00000 -0.01233 -0.01227 -2.45533 D43 -2.06608 0.00065 0.00000 0.04996 0.04979 -2.01629 D44 -3.11847 0.00056 0.00000 -0.03231 -0.03235 3.13236 D45 2.13943 -0.00014 0.00000 -0.03793 -0.03781 2.10163 D46 2.51641 0.00077 0.00000 0.02436 0.02426 2.54066 D47 -2.65167 0.00062 0.00000 -0.03753 -0.03755 -2.68922 D48 2.60623 -0.00008 0.00000 -0.04315 -0.04300 2.56323 D49 2.98321 0.00083 0.00000 0.01914 0.01906 3.00227 D50 0.96564 -0.00065 0.00000 -0.04088 -0.04085 0.92478 D51 -2.41485 -0.00051 0.00000 -0.00780 -0.00790 -2.42274 D52 2.42446 -0.00008 0.00000 -0.00677 -0.00662 2.41784 D53 3.07333 0.00046 0.00000 0.03536 0.03544 3.10877 D54 -1.61861 -0.00147 0.00000 -0.05207 -0.05235 -1.67096 D55 -3.06248 -0.00105 0.00000 -0.05104 -0.05108 -3.11356 D56 -2.41362 -0.00051 0.00000 -0.00890 -0.00901 -2.42263 D57 -3.06337 -0.00101 0.00000 -0.05022 -0.05023 -3.11360 D58 1.77594 -0.00058 0.00000 -0.04919 -0.04895 1.72699 D59 2.42481 -0.00004 0.00000 -0.00705 -0.00689 2.41792 D60 -2.67437 -0.00026 0.00000 -0.02057 -0.02055 -2.69492 D61 -1.65102 -0.00039 0.00000 -0.01802 -0.01816 -1.66917 D62 -2.23790 -0.00012 0.00000 0.04687 0.04682 -2.19108 D63 1.46560 0.00006 0.00000 -0.02043 -0.02034 1.44527 D64 2.48896 -0.00008 0.00000 -0.01788 -0.01795 2.47101 D65 1.90208 0.00019 0.00000 0.04701 0.04703 1.94911 D66 -3.02276 0.00007 0.00000 -0.04254 -0.04248 -3.06524 D67 -1.99940 -0.00006 0.00000 -0.03998 -0.04009 -2.03949 D68 -2.58629 0.00021 0.00000 0.02491 0.02489 -2.56140 D69 2.81115 -0.00032 0.00000 -0.05004 -0.05000 2.76115 D70 -2.44868 -0.00046 0.00000 -0.04748 -0.04762 -2.49629 D71 -3.03556 -0.00019 0.00000 0.01741 0.01736 -3.01820 D72 -2.58401 0.00019 0.00000 0.02272 0.02265 -2.56136 D73 -3.03411 -0.00013 0.00000 0.01607 0.01598 -3.01813 D74 -2.23532 -0.00022 0.00000 0.04433 0.04422 -2.19110 D75 1.90421 0.00016 0.00000 0.04503 0.04499 1.94920 D76 -3.02223 0.00003 0.00000 -0.04317 -0.04306 -3.06530 D77 2.81086 -0.00030 0.00000 -0.04982 -0.04974 2.76112 D78 -2.67354 -0.00039 0.00000 -0.02156 -0.02150 -2.69504 D79 1.46599 -0.00001 0.00000 -0.02086 -0.02073 1.44526 D80 -1.99849 -0.00002 0.00000 -0.04089 -0.04098 -2.03948 D81 -2.44859 -0.00035 0.00000 -0.04754 -0.04766 -2.49624 D82 -1.64980 -0.00044 0.00000 -0.01928 -0.01941 -1.66922 D83 2.48973 -0.00006 0.00000 -0.01858 -0.01865 2.47108 D84 2.10327 -0.00074 0.00000 -0.04669 -0.04651 2.05677 D85 0.83820 0.00061 0.00000 0.04149 0.04143 0.87963 D86 -0.32669 0.00059 0.00000 -0.04239 -0.04248 -0.36918 D87 0.04374 0.00074 0.00000 -0.04991 -0.05016 -0.00641 D88 -1.11200 0.00056 0.00000 -0.03077 -0.03081 -1.14282 D89 1.67189 0.00052 0.00000 -0.02751 -0.02772 1.64416 D90 -2.30851 0.00023 0.00000 -0.01273 -0.01258 -2.32109 D91 -1.93807 0.00038 0.00000 -0.02025 -0.02025 -1.95832 D92 -3.09382 0.00021 0.00000 -0.00111 -0.00091 -3.09473 D93 -0.30993 0.00016 0.00000 0.00215 0.00218 -0.30774 D94 1.42830 0.00048 0.00000 -0.01562 -0.01558 1.41271 D95 1.79873 0.00063 0.00000 -0.02314 -0.02325 1.77548 D96 0.64299 0.00045 0.00000 -0.00400 -0.00391 0.63907 D97 -2.85631 0.00041 0.00000 -0.00074 -0.00082 -2.85713 D98 0.51113 -0.00036 0.00000 -0.05687 -0.05719 0.45394 D99 2.38313 -0.00003 0.00000 -0.02266 -0.02296 2.36017 D100 -1.34140 0.00033 0.00000 -0.02120 -0.02136 -1.36276 D101 0.17588 -0.00073 0.00000 -0.07105 -0.07101 0.10487 D102 2.04788 -0.00040 0.00000 -0.03685 -0.03678 2.01110 D103 -1.67665 -0.00004 0.00000 -0.03539 -0.03518 -1.71183 D104 1.25398 -0.00039 0.00000 -0.04654 -0.04685 1.20713 D105 3.12598 -0.00006 0.00000 -0.01233 -0.01262 3.11336 D106 -0.59855 0.00030 0.00000 -0.01087 -0.01102 -0.60957 D107 -1.52996 -0.00030 0.00000 -0.05002 -0.05013 -1.58009 D108 0.34204 0.00003 0.00000 -0.01581 -0.01590 0.32615 D109 2.90070 0.00038 0.00000 -0.01435 -0.01430 2.88640 Item Value Threshold Converged? Maximum Force 0.002443 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.089554 0.001800 NO RMS Displacement 0.017318 0.001200 NO Predicted change in Energy=-6.902392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143136 0.905499 -0.245073 2 1 0 -0.321805 1.879212 0.176668 3 1 0 -0.345451 0.844386 -1.298109 4 6 0 -0.360781 -0.216918 0.543896 5 6 0 -0.088496 -1.487264 0.053229 6 1 0 -0.417280 -0.086072 1.610262 7 1 0 -0.239981 -2.340281 0.691014 8 1 0 -0.261023 -1.688460 -0.988025 9 6 0 1.870670 0.930811 -0.408670 10 1 0 2.006322 1.761119 -1.079540 11 1 0 2.068476 1.166604 0.620309 12 6 0 2.145497 -0.351973 -0.865386 13 6 0 1.929671 -1.453121 -0.047354 14 1 0 2.202727 -0.512320 -1.927678 15 1 0 2.124773 -2.438994 -0.431184 16 1 0 2.104613 -1.356413 1.008286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076061 0.000000 3 H 1.074035 1.801775 0.000000 4 C 1.389122 2.128412 2.125931 0.000000 5 C 2.411905 3.376809 2.707164 1.388767 0.000000 6 H 2.121470 2.434471 3.054429 1.075849 2.120328 7 H 3.379456 4.251514 3.756306 2.131879 1.075804 8 H 2.700832 3.753464 2.553153 2.126539 1.074456 9 C 2.020599 2.459478 2.389511 2.684033 3.146231 10 H 2.459388 2.648052 2.533576 3.485878 4.027831 11 H 2.389203 2.533392 3.100194 2.796652 3.466573 12 C 2.684001 3.485921 2.797025 2.878496 2.668982 13 C 3.146221 4.027875 3.466858 2.669071 2.020960 14 H 3.216278 4.064599 2.954694 3.573165 3.181857 15 H 4.045204 5.000213 4.199303 3.473669 2.457439 16 H 3.426300 4.128967 4.020670 2.755408 2.395617 6 7 8 9 10 6 H 0.000000 7 H 2.440883 0.000000 8 H 3.056658 1.801246 0.000000 9 C 3.216342 4.045268 3.426419 0.000000 10 H 4.064603 5.000222 4.129022 1.076049 0.000000 11 H 2.954351 4.199073 4.020534 1.074023 1.801888 12 C 3.573145 3.473652 2.755463 1.389119 2.128471 13 C 3.181932 2.457566 2.395701 2.411879 3.376777 14 H 4.423025 4.020673 2.887268 2.121385 2.434428 15 H 4.020669 2.619377 2.562303 3.379446 4.251511 16 H 2.887228 2.562377 3.113157 2.700720 3.753357 11 12 13 14 15 11 H 0.000000 12 C 2.125864 0.000000 13 C 2.707028 1.388626 0.000000 14 H 3.054350 1.075850 2.120209 0.000000 15 H 3.756214 2.131811 1.075796 2.440828 0.000000 16 H 2.552929 2.126316 1.074399 3.056470 1.801239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981415 1.208037 0.241126 2 1 0 1.304041 2.118776 -0.232554 3 1 0 0.841274 1.296326 1.302313 4 6 0 1.412218 -0.006405 -0.277718 5 6 0 0.972827 -1.203655 0.272010 6 1 0 1.803664 -0.021430 -1.279713 7 1 0 1.299015 -2.132158 -0.162544 8 1 0 0.805162 -1.256398 1.331992 9 6 0 -0.980798 1.208572 -0.241098 10 1 0 -1.302832 2.119483 0.232626 11 1 0 -0.840253 1.296669 -1.302235 12 6 0 -1.412196 -0.005700 0.277643 13 6 0 -0.973538 -1.203098 -0.271993 14 1 0 -1.803677 -0.020465 1.279629 15 1 0 -1.300106 -2.131450 0.162579 16 1 0 -0.805848 -1.255856 -1.331913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927692 4.0335745 2.4723889 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7895435691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619250108 A.U. after 12 cycles Convg = 0.3576D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078199 0.000074991 -0.000580852 2 1 0.000063379 0.000066437 -0.000252198 3 1 0.000126712 0.000084471 -0.000255691 4 6 -0.000074020 -0.000173622 0.000530113 5 6 -0.000054428 -0.000050572 -0.000042096 6 1 -0.000034424 -0.000019503 0.000027235 7 1 0.000094666 0.000098762 0.000319401 8 1 -0.000050902 -0.000088646 0.000210634 9 6 0.000020989 0.000202820 0.000566846 10 1 -0.000050264 0.000130810 0.000230126 11 1 -0.000103583 0.000169299 0.000220129 12 6 0.000108686 -0.000205030 -0.000588395 13 6 0.000010900 -0.000111595 0.000109231 14 1 0.000038616 -0.000029708 -0.000025025 15 1 -0.000083966 0.000003979 -0.000334393 16 1 0.000065837 -0.000152894 -0.000135063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588395 RMS 0.000210518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000347678 RMS 0.000064376 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02745 0.00119 0.00623 0.00701 0.00773 Eigenvalues --- 0.00812 0.01043 0.01060 0.01203 0.01223 Eigenvalues --- 0.01227 0.01240 0.01288 0.01458 0.01487 Eigenvalues --- 0.01645 0.01717 0.02037 0.02180 0.02651 Eigenvalues --- 0.03110 0.03383 0.03586 0.04473 0.05706 Eigenvalues --- 0.06015 0.06186 0.07438 0.18207 0.21452 Eigenvalues --- 0.23844 0.25771 0.26095 0.26297 0.27758 Eigenvalues --- 0.28032 0.30530 0.30707 0.31840 0.32868 Eigenvalues --- 0.39027 0.39071 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.30900 -0.29839 -0.20051 -0.19657 0.17870 R23 R24 R22 D7 D94 1 0.17579 0.17163 0.16881 0.12868 0.12815 RFO step: Lambda0=4.075645332D-07 Lambda=-1.86572842D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623902 RMS(Int)= 0.00036640 Iteration 2 RMS(Cart)= 0.00018680 RMS(Int)= 0.00019466 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 0.00005 0.00000 -0.00032 -0.00025 2.03321 R2 2.02963 0.00011 0.00000 0.00092 0.00100 2.03064 R3 2.62506 0.00035 0.00000 0.00138 0.00177 2.62683 R4 3.81838 -0.00007 0.00000 0.00118 0.00117 3.81954 R5 4.64757 -0.00010 0.00000 -0.00798 -0.00779 4.63978 R6 4.51494 0.00001 0.00000 0.00635 0.00649 4.52143 R7 5.07203 0.00010 0.00000 -0.01493 -0.01525 5.05678 R8 4.64774 -0.00011 0.00000 -0.00870 -0.00851 4.63923 R9 4.51552 0.00000 0.00000 0.00529 0.00542 4.52094 R10 5.28561 0.00007 0.00000 -0.04619 -0.04645 5.23916 R11 2.62439 -0.00004 0.00000 0.00075 0.00120 2.62559 R12 2.03306 0.00003 0.00000 -0.00003 -0.00003 2.03303 R13 5.07209 0.00010 0.00000 -0.01539 -0.01570 5.05639 R14 5.28491 0.00010 0.00000 -0.04520 -0.04545 5.23946 R15 5.43957 0.00011 0.00000 0.00342 0.00345 5.44302 R16 5.04381 0.00003 0.00000 0.01854 0.01821 5.06202 R17 5.20697 0.00005 0.00000 0.04944 0.04925 5.25622 R18 2.03298 0.00006 0.00000 0.00045 0.00056 2.03353 R19 2.03043 -0.00004 0.00000 -0.00116 -0.00111 2.02932 R20 5.04364 0.00005 0.00000 0.01946 0.01914 5.06279 R21 3.81906 -0.00002 0.00000 -0.00180 -0.00186 3.81720 R22 4.64389 0.00002 0.00000 -0.00068 -0.00052 4.64336 R23 4.52706 -0.00003 0.00000 -0.00919 -0.00907 4.51799 R24 4.64413 0.00000 0.00000 -0.00131 -0.00115 4.64298 R25 5.20707 0.00004 0.00000 0.05021 0.05002 5.25709 R26 4.52722 -0.00004 0.00000 -0.00916 -0.00904 4.51818 R27 2.03344 0.00005 0.00000 -0.00028 -0.00021 2.03323 R28 2.02961 0.00011 0.00000 0.00101 0.00109 2.03070 R29 2.62506 0.00035 0.00000 0.00150 0.00188 2.62694 R30 2.62412 0.00003 0.00000 0.00154 0.00198 2.62610 R31 2.03306 0.00003 0.00000 -0.00005 -0.00005 2.03301 R32 2.03296 0.00005 0.00000 0.00050 0.00062 2.03357 R33 2.03032 -0.00002 0.00000 -0.00087 -0.00081 2.02951 A1 1.98721 -0.00006 0.00000 -0.00233 -0.00244 1.98477 A2 2.07434 0.00001 0.00000 0.00369 0.00369 2.07803 A3 1.53408 -0.00007 0.00000 -0.02043 -0.02025 1.51383 A4 1.48353 -0.00007 0.00000 0.00773 0.00798 1.49151 A5 2.28645 0.00003 0.00000 -0.00081 -0.00109 2.28536 A6 2.07301 0.00009 0.00000 0.00590 0.00599 2.07900 A7 1.42201 -0.00002 0.00000 0.01398 0.01422 1.43623 A8 2.13614 0.00002 0.00000 0.00440 0.00418 2.14032 A9 2.22780 -0.00001 0.00000 -0.00625 -0.00696 2.22083 A10 0.76101 0.00002 0.00000 -0.00034 -0.00037 0.76063 A11 0.84910 0.00008 0.00000 0.00341 0.00353 0.85262 A12 0.85741 0.00011 0.00000 0.00354 0.00367 0.86108 A13 2.10333 -0.00003 0.00000 -0.00063 -0.00095 2.10238 A14 2.06339 0.00003 0.00000 -0.00035 -0.00025 2.06314 A15 1.68501 -0.00002 0.00000 -0.00691 -0.00719 1.67782 A16 1.86469 -0.00001 0.00000 0.00222 0.00177 1.86647 A17 2.06206 0.00001 0.00000 0.00117 0.00132 2.06338 A18 1.67374 0.00004 0.00000 0.00703 0.00672 1.68046 A19 1.86698 0.00008 0.00000 0.00056 0.00015 1.86713 A20 1.92136 -0.00002 0.00000 -0.01444 -0.01446 1.90690 A21 1.52915 -0.00003 0.00000 -0.01733 -0.01727 1.51188 A22 2.13732 0.00003 0.00000 0.00099 0.00091 2.13823 A23 1.89754 0.00003 0.00000 0.01560 0.01555 1.91309 A24 1.50097 0.00004 0.00000 0.01820 0.01829 1.51926 A25 0.93476 0.00005 0.00000 -0.00003 0.00008 0.93485 A26 1.03884 0.00003 0.00000 -0.00207 -0.00195 1.03689 A27 0.76740 0.00009 0.00000 0.00469 0.00477 0.77217 A28 1.03534 0.00009 0.00000 0.00402 0.00411 1.03946 A29 0.95547 0.00008 0.00000 0.00219 0.00232 0.95779 A30 0.77283 -0.00001 0.00000 -0.00336 -0.00325 0.76958 A31 2.08086 -0.00006 0.00000 -0.00505 -0.00508 2.07578 A32 2.07396 0.00001 0.00000 0.00021 0.00036 2.07432 A33 2.21491 0.00004 0.00000 0.01013 0.00941 2.22431 A34 1.98607 0.00004 0.00000 0.00132 0.00125 1.98732 A35 2.29053 -0.00001 0.00000 -0.00323 -0.00356 2.28697 A36 1.50735 0.00002 0.00000 0.01538 0.01569 1.52305 A37 1.50662 -0.00003 0.00000 -0.01669 -0.01647 1.49015 A38 1.45158 -0.00003 0.00000 -0.01965 -0.01943 1.43215 A39 2.14549 0.00000 0.00000 -0.00526 -0.00567 2.13982 A40 0.85401 -0.00001 0.00000 -0.00312 -0.00300 0.85101 A41 0.86020 0.00000 0.00000 -0.00145 -0.00128 0.85892 A42 0.76010 0.00002 0.00000 0.00102 0.00101 0.76111 A43 0.76089 0.00003 0.00000 -0.00008 -0.00011 0.76078 A44 0.84905 0.00008 0.00000 0.00357 0.00369 0.85275 A45 1.53400 -0.00007 0.00000 -0.02010 -0.01991 1.51409 A46 1.42176 -0.00002 0.00000 0.01438 0.01462 1.43637 A47 2.22775 -0.00001 0.00000 -0.00594 -0.00667 2.22108 A48 0.85739 0.00010 0.00000 0.00357 0.00371 0.86110 A49 1.48344 -0.00006 0.00000 0.00814 0.00840 1.49184 A50 2.13574 0.00002 0.00000 0.00512 0.00490 2.14064 A51 2.28634 0.00003 0.00000 -0.00034 -0.00062 2.28572 A52 1.98743 -0.00007 0.00000 -0.00285 -0.00294 1.98449 A53 2.07446 0.00000 0.00000 0.00332 0.00332 2.07779 A54 2.07292 0.00011 0.00000 0.00610 0.00619 2.07911 A55 0.93480 0.00004 0.00000 -0.00019 -0.00008 0.93472 A56 1.03888 0.00001 0.00000 -0.00227 -0.00216 1.03672 A57 1.67381 0.00003 0.00000 0.00661 0.00630 1.68011 A58 1.92132 -0.00001 0.00000 -0.01405 -0.01407 1.90725 A59 0.76737 0.00009 0.00000 0.00467 0.00476 0.77213 A60 1.03533 0.00008 0.00000 0.00393 0.00402 1.03936 A61 0.95548 0.00006 0.00000 0.00208 0.00220 0.95768 A62 1.86701 0.00006 0.00000 0.00021 -0.00019 1.86681 A63 1.52915 -0.00003 0.00000 -0.01698 -0.01691 1.51223 A64 0.77291 -0.00002 0.00000 -0.00364 -0.00353 0.76938 A65 2.13735 0.00003 0.00000 0.00126 0.00118 2.13853 A66 1.68509 -0.00003 0.00000 -0.00726 -0.00755 1.67754 A67 1.89755 0.00003 0.00000 0.01587 0.01582 1.91337 A68 1.86476 -0.00002 0.00000 0.00186 0.00140 1.86616 A69 1.50096 0.00005 0.00000 0.01861 0.01869 1.51965 A70 2.10347 -0.00005 0.00000 -0.00115 -0.00147 2.10201 A71 2.06326 0.00004 0.00000 0.00005 0.00015 2.06340 A72 2.06207 0.00001 0.00000 0.00125 0.00140 2.06347 A73 0.85401 -0.00001 0.00000 -0.00309 -0.00297 0.85104 A74 0.86027 -0.00001 0.00000 -0.00159 -0.00143 0.85884 A75 2.29043 -0.00002 0.00000 -0.00291 -0.00324 2.28719 A76 0.76007 0.00002 0.00000 0.00106 0.00105 0.76112 A77 2.21488 0.00003 0.00000 0.01042 0.00970 2.22458 A78 1.50724 0.00003 0.00000 0.01567 0.01598 1.52322 A79 1.45156 -0.00003 0.00000 -0.01985 -0.01964 1.43192 A80 1.50647 -0.00002 0.00000 -0.01625 -0.01602 1.49045 A81 2.14543 -0.00001 0.00000 -0.00545 -0.00586 2.13957 A82 2.08097 -0.00006 0.00000 -0.00524 -0.00528 2.07569 A83 2.07387 0.00001 0.00000 0.00035 0.00052 2.07439 A84 1.98615 0.00004 0.00000 0.00112 0.00104 1.98719 D1 -3.09484 0.00000 0.00000 -0.00708 -0.00682 -3.10166 D2 -0.30790 0.00001 0.00000 -0.00624 -0.00619 -0.31409 D3 -2.32123 -0.00002 0.00000 -0.02030 -0.02004 -2.34128 D4 -1.95850 -0.00004 0.00000 -0.02897 -0.02885 -1.98735 D5 0.63950 -0.00006 0.00000 -0.01938 -0.01928 0.62022 D6 -2.85675 -0.00005 0.00000 -0.01854 -0.01865 -2.87540 D7 1.41310 -0.00008 0.00000 -0.03261 -0.03250 1.38060 D8 1.77583 -0.00010 0.00000 -0.04127 -0.04131 1.73452 D9 -1.14288 -0.00011 0.00000 -0.04056 -0.04035 -1.18323 D10 1.64405 -0.00009 0.00000 -0.03972 -0.03971 1.60434 D11 -0.36928 -0.00013 0.00000 -0.05379 -0.05357 -0.42284 D12 -0.00655 -0.00014 0.00000 -0.06245 -0.06237 -0.06892 D13 2.54065 -0.00003 0.00000 0.01089 0.01099 2.55164 D14 3.00227 -0.00005 0.00000 0.00762 0.00768 3.00995 D15 2.12240 0.00001 0.00000 0.04100 0.04101 2.16342 D16 -2.01625 0.00003 0.00000 0.04067 0.04066 -1.97559 D17 3.13244 -0.00012 0.00000 -0.04164 -0.04166 3.09077 D18 -2.68913 -0.00013 0.00000 -0.04491 -0.04496 -2.73410 D19 2.71419 -0.00008 0.00000 -0.01154 -0.01163 2.70255 D20 -1.42447 -0.00006 0.00000 -0.01186 -0.01199 -1.43645 D21 2.10157 -0.00006 0.00000 -0.03772 -0.03759 2.06398 D22 2.56319 -0.00007 0.00000 -0.04099 -0.04089 2.52229 D23 1.68332 -0.00002 0.00000 -0.00762 -0.00757 1.67575 D24 -2.45533 0.00000 0.00000 -0.00794 -0.00792 -2.46325 D25 2.00389 -0.00001 0.00000 0.02970 0.02967 2.03356 D26 3.11349 -0.00002 0.00000 -0.01273 -0.01299 3.10050 D27 -0.60966 -0.00003 0.00000 -0.01882 -0.01895 -0.62861 D28 1.20717 -0.00004 0.00000 -0.03968 -0.03997 1.16720 D29 0.32630 -0.00004 0.00000 -0.01326 -0.01332 0.31298 D30 2.88633 -0.00005 0.00000 -0.01935 -0.01928 2.86705 D31 -1.58003 -0.00005 0.00000 -0.04022 -0.04030 -1.62032 D32 2.36031 -0.00003 0.00000 -0.02553 -0.02575 2.33456 D33 -1.36284 -0.00004 0.00000 -0.03162 -0.03172 -1.39456 D34 0.45399 -0.00004 0.00000 -0.05249 -0.05274 0.40126 D35 2.01124 -0.00003 0.00000 -0.03318 -0.03333 1.97791 D36 -1.71191 -0.00004 0.00000 -0.03927 -0.03929 -1.75120 D37 0.10492 -0.00004 0.00000 -0.06013 -0.06031 0.04461 D38 2.71410 -0.00007 0.00000 -0.01133 -0.01143 2.70267 D39 1.68336 -0.00002 0.00000 -0.00769 -0.00763 1.67573 D40 2.12240 0.00001 0.00000 0.04098 0.04101 2.16341 D41 -1.42459 -0.00005 0.00000 -0.01167 -0.01180 -1.43639 D42 -2.45533 0.00000 0.00000 -0.00803 -0.00800 -2.46333 D43 -2.01629 0.00003 0.00000 0.04064 0.04063 -1.97566 D44 3.13236 -0.00011 0.00000 -0.04142 -0.04144 3.09092 D45 2.10163 -0.00005 0.00000 -0.03778 -0.03764 2.06398 D46 2.54066 -0.00003 0.00000 0.01089 0.01099 2.55166 D47 -2.68922 -0.00012 0.00000 -0.04461 -0.04466 -2.73388 D48 2.56323 -0.00007 0.00000 -0.04097 -0.04086 2.52237 D49 3.00227 -0.00004 0.00000 0.00770 0.00777 3.01004 D50 0.92478 -0.00001 0.00000 -0.02511 -0.02504 0.89975 D51 -2.42274 0.00004 0.00000 0.00526 0.00528 -2.41746 D52 2.41784 -0.00001 0.00000 0.00262 0.00264 2.42048 D53 3.10877 -0.00001 0.00000 0.04091 0.04093 -3.13348 D54 -1.67096 0.00009 0.00000 -0.03065 -0.03063 -1.70159 D55 -3.11356 0.00003 0.00000 -0.03330 -0.03327 3.13635 D56 -2.42263 0.00004 0.00000 0.00500 0.00501 -2.41761 D57 -3.11360 0.00003 0.00000 -0.03323 -0.03320 3.13639 D58 1.72699 -0.00002 0.00000 -0.03588 -0.03584 1.69115 D59 2.41792 -0.00002 0.00000 0.00242 0.00245 2.42037 D60 -2.69492 -0.00003 0.00000 -0.01210 -0.01205 -2.70697 D61 -1.66917 0.00001 0.00000 -0.00833 -0.00843 -1.67760 D62 -2.19108 0.00008 0.00000 0.04446 0.04431 -2.14677 D63 1.44527 -0.00006 0.00000 -0.01394 -0.01382 1.43145 D64 2.47101 -0.00002 0.00000 -0.01018 -0.01020 2.46081 D65 1.94911 0.00005 0.00000 0.04261 0.04254 1.99164 D66 -3.06524 -0.00009 0.00000 -0.04279 -0.04270 -3.10794 D67 -2.03949 -0.00005 0.00000 -0.03903 -0.03908 -2.07857 D68 -2.56140 0.00002 0.00000 0.01376 0.01366 -2.54774 D69 2.76115 -0.00007 0.00000 -0.04482 -0.04470 2.71644 D70 -2.49629 -0.00003 0.00000 -0.04106 -0.04108 -2.53738 D71 -3.01820 0.00004 0.00000 0.01173 0.01165 -3.00655 D72 -2.56136 0.00001 0.00000 0.01390 0.01379 -2.54757 D73 -3.01813 0.00003 0.00000 0.01181 0.01173 -3.00640 D74 -2.19110 0.00009 0.00000 0.04470 0.04454 -2.14657 D75 1.94920 0.00005 0.00000 0.04247 0.04239 1.99159 D76 -3.06530 -0.00008 0.00000 -0.04257 -0.04248 -3.10777 D77 2.76112 -0.00007 0.00000 -0.04466 -0.04453 2.71659 D78 -2.69504 -0.00001 0.00000 -0.01177 -0.01173 -2.70677 D79 1.44526 -0.00005 0.00000 -0.01399 -0.01387 1.43139 D80 -2.03948 -0.00006 0.00000 -0.03892 -0.03897 -2.07845 D81 -2.49624 -0.00005 0.00000 -0.04101 -0.04103 -2.53727 D82 -1.66922 0.00001 0.00000 -0.00812 -0.00823 -1.67744 D83 2.47108 -0.00003 0.00000 -0.01034 -0.01037 2.46071 D84 2.05677 0.00000 0.00000 -0.03303 -0.03298 2.02378 D85 0.87963 0.00000 0.00000 0.02794 0.02795 0.90758 D86 -0.36918 -0.00014 0.00000 -0.05397 -0.05376 -0.42294 D87 -0.00641 -0.00016 0.00000 -0.06281 -0.06272 -0.06913 D88 -1.14282 -0.00011 0.00000 -0.04041 -0.04020 -1.18302 D89 1.64416 -0.00011 0.00000 -0.03966 -0.03966 1.60450 D90 -2.32109 -0.00003 0.00000 -0.02091 -0.02065 -2.34173 D91 -1.95832 -0.00005 0.00000 -0.02974 -0.02961 -1.98793 D92 -3.09473 0.00000 0.00000 -0.00734 -0.00709 -3.10182 D93 -0.30774 0.00001 0.00000 -0.00660 -0.00655 -0.31429 D94 1.41271 -0.00008 0.00000 -0.03181 -0.03171 1.38100 D95 1.77548 -0.00010 0.00000 -0.04065 -0.04067 1.73481 D96 0.63907 -0.00005 0.00000 -0.01825 -0.01815 0.62092 D97 -2.85713 -0.00004 0.00000 -0.01750 -0.01761 -2.87474 D98 0.45394 -0.00005 0.00000 -0.05245 -0.05270 0.40124 D99 2.36017 -0.00003 0.00000 -0.02500 -0.02523 2.33494 D100 -1.36276 -0.00004 0.00000 -0.03163 -0.03173 -1.39449 D101 0.10487 -0.00005 0.00000 -0.06006 -0.06024 0.04464 D102 2.01110 -0.00004 0.00000 -0.03262 -0.03276 1.97834 D103 -1.71183 -0.00004 0.00000 -0.03925 -0.03927 -1.75109 D104 1.20713 -0.00004 0.00000 -0.03990 -0.04019 1.16694 D105 3.11336 -0.00003 0.00000 -0.01245 -0.01271 3.10065 D106 -0.60957 -0.00003 0.00000 -0.01908 -0.01922 -0.62879 D107 -1.58009 -0.00006 0.00000 -0.04040 -0.04049 -1.62057 D108 0.32615 -0.00004 0.00000 -0.01295 -0.01301 0.31314 D109 2.88640 -0.00005 0.00000 -0.01958 -0.01952 2.86688 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.082700 0.001800 NO RMS Displacement 0.016235 0.001200 NO Predicted change in Energy=-1.053377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144936 0.900464 -0.264972 2 1 0 -0.329978 1.882196 0.134510 3 1 0 -0.328027 0.821915 -1.320908 4 6 0 -0.361544 -0.209367 0.543492 5 6 0 -0.086950 -1.487618 0.073267 6 1 0 -0.419117 -0.060091 1.607359 7 1 0 -0.227381 -2.326268 0.732761 8 1 0 -0.275293 -1.711172 -0.960052 9 6 0 1.872286 0.931510 -0.388121 10 1 0 2.014182 1.775884 -1.039690 11 1 0 2.052314 1.150635 0.648384 12 6 0 2.145947 -0.344365 -0.867365 13 6 0 1.927982 -1.458949 -0.066498 14 1 0 2.203666 -0.486346 -1.932215 15 1 0 2.111916 -2.437405 -0.474947 16 1 0 2.119729 -1.385205 0.987639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 H 1.074566 1.800677 0.000000 4 C 1.390057 2.131408 2.130881 0.000000 5 C 2.412614 3.379121 2.708466 1.389403 0.000000 6 H 2.122137 2.439202 3.059572 1.075831 2.121700 7 H 3.378471 4.252011 3.760152 2.129575 1.076098 8 H 2.705692 3.756773 2.559204 2.126853 1.073870 9 C 2.021216 2.454977 2.392379 2.675724 3.147009 10 H 2.455268 2.623954 2.544618 3.477321 4.037806 11 H 2.392637 2.544516 3.106797 2.772601 3.444937 12 C 2.675933 3.477287 2.772446 2.880321 2.679112 13 C 3.146937 4.037578 3.444628 2.678708 2.019977 14 H 3.196696 4.037411 2.914568 3.575772 3.204906 15 H 4.034704 4.999323 4.158382 3.481289 2.457161 16 H 3.452828 4.171906 4.023963 2.781470 2.390815 6 7 8 9 10 6 H 0.000000 7 H 2.436646 0.000000 8 H 3.055873 1.801737 0.000000 9 C 3.196207 4.034612 3.452965 0.000000 10 H 4.037155 4.999384 4.172241 1.075939 0.000000 11 H 2.914354 4.158484 4.024271 1.074601 1.800551 12 C 3.575559 3.481526 2.781933 1.390116 2.131317 13 C 3.204291 2.456959 2.390915 2.412642 3.379154 14 H 4.425976 4.049370 2.930962 2.122347 2.439301 15 H 4.048919 2.634999 2.541950 3.378543 4.252093 16 H 2.930140 2.541553 3.104173 2.705755 3.756819 11 12 13 14 15 11 H 0.000000 12 C 2.131029 0.000000 13 C 2.708588 1.389674 0.000000 14 H 3.059756 1.075823 2.121994 0.000000 15 H 3.760247 2.129781 1.076121 2.436941 0.000000 16 H 2.559321 2.127222 1.073970 3.056230 1.801762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975143 1.206493 0.261419 2 1 0 1.296047 2.128757 -0.190324 3 1 0 0.814974 1.277271 1.321621 4 6 0 1.413034 0.002354 -0.277617 5 6 0 0.978972 -1.206104 0.253099 6 1 0 1.805492 0.006424 -1.279302 7 1 0 1.303092 -2.123214 -0.207163 8 1 0 0.828015 -1.281888 1.313602 9 6 0 -0.977275 1.204710 -0.261433 10 1 0 -1.300177 2.126372 0.190140 11 1 0 -0.817512 1.275877 -1.321705 12 6 0 -1.413243 -0.000141 0.277723 13 6 0 -0.976551 -1.207917 -0.253098 14 1 0 -1.806003 0.003145 1.279284 15 1 0 -1.299159 -2.125687 0.206966 16 1 0 -0.825257 -1.283420 -1.313674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886077 4.0323774 2.4708839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7137859174 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619309965 A.U. after 11 cycles Convg = 0.2819D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193963 -0.000220434 0.000586416 2 1 -0.000203084 -0.000024363 0.000182246 3 1 -0.000179805 -0.000406331 0.000391157 4 6 0.000067181 0.000730141 -0.000982748 5 6 0.000116791 -0.000009542 0.000223972 6 1 0.000029667 0.000082176 -0.000047309 7 1 -0.000012245 -0.000034945 -0.000157729 8 1 -0.000048211 -0.000111268 -0.000244083 9 6 -0.000086260 -0.000378299 -0.000555410 10 1 0.000171936 -0.000053747 -0.000175167 11 1 0.000167330 -0.000523304 -0.000281250 12 6 -0.000186742 0.000803750 0.000996197 13 6 -0.000031907 0.000052817 -0.000312590 14 1 -0.000043750 0.000095274 0.000030205 15 1 -0.000002809 0.000019671 0.000161687 16 1 0.000047946 -0.000021595 0.000184406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996197 RMS 0.000331865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000570840 RMS 0.000097736 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02756 0.00159 0.00623 0.00695 0.00774 Eigenvalues --- 0.00813 0.01042 0.01048 0.01201 0.01207 Eigenvalues --- 0.01226 0.01239 0.01372 0.01457 0.01557 Eigenvalues --- 0.01644 0.01739 0.02026 0.02179 0.02652 Eigenvalues --- 0.03113 0.03377 0.03578 0.04479 0.05689 Eigenvalues --- 0.06010 0.06214 0.07464 0.18244 0.21345 Eigenvalues --- 0.23767 0.25688 0.26016 0.26211 0.27668 Eigenvalues --- 0.27983 0.30460 0.30673 0.31716 0.32742 Eigenvalues --- 0.39027 0.39069 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.30983 -0.29849 -0.20089 -0.19724 0.17823 R23 R24 R22 D7 D94 1 0.17517 0.17327 0.17068 0.12901 0.12882 RFO step: Lambda0=1.005987643D-06 Lambda=-2.75444676D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310294 RMS(Int)= 0.00001409 Iteration 2 RMS(Cart)= 0.00000720 RMS(Int)= 0.00000773 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 -0.00004 0.00000 0.00013 0.00014 2.03335 R2 2.03064 -0.00025 0.00000 -0.00067 -0.00067 2.02997 R3 2.62683 -0.00056 0.00000 -0.00183 -0.00182 2.62501 R4 3.81954 0.00011 0.00000 -0.00129 -0.00129 3.81826 R5 4.63978 0.00017 0.00000 0.00346 0.00346 4.64325 R6 4.52143 0.00002 0.00000 -0.00024 -0.00023 4.52119 R7 5.05678 -0.00020 0.00000 0.00144 0.00142 5.05820 R8 4.63923 0.00017 0.00000 0.00406 0.00407 4.64330 R9 4.52094 0.00003 0.00000 0.00033 0.00034 4.52128 R10 5.23916 -0.00019 0.00000 0.00831 0.00830 5.24746 R11 2.62559 0.00010 0.00000 -0.00025 -0.00024 2.62535 R12 2.03303 -0.00004 0.00000 0.00003 0.00003 2.03306 R13 5.05639 -0.00019 0.00000 0.00200 0.00198 5.05837 R14 5.23946 -0.00023 0.00000 0.00810 0.00808 5.24754 R15 5.44302 -0.00019 0.00000 -0.00245 -0.00244 5.44058 R16 5.06202 -0.00001 0.00000 -0.00329 -0.00329 5.05873 R17 5.25622 0.00004 0.00000 -0.00729 -0.00730 5.24892 R18 2.03353 -0.00004 0.00000 -0.00023 -0.00022 2.03331 R19 2.02932 0.00012 0.00000 0.00075 0.00075 2.03007 R20 5.06279 -0.00005 0.00000 -0.00420 -0.00420 5.05859 R21 3.81720 0.00000 0.00000 0.00103 0.00103 3.81824 R22 4.64336 -0.00003 0.00000 -0.00034 -0.00033 4.64303 R23 4.51799 0.00003 0.00000 0.00337 0.00338 4.52136 R24 4.64298 -0.00001 0.00000 0.00012 0.00013 4.64311 R25 5.25709 0.00005 0.00000 -0.00826 -0.00827 5.24883 R26 4.51818 0.00005 0.00000 0.00317 0.00317 4.52135 R27 2.03323 -0.00004 0.00000 0.00012 0.00013 2.03336 R28 2.03070 -0.00026 0.00000 -0.00077 -0.00076 2.02994 R29 2.62694 -0.00057 0.00000 -0.00198 -0.00197 2.62497 R30 2.62610 -0.00003 0.00000 -0.00082 -0.00081 2.62529 R31 2.03301 -0.00004 0.00000 0.00005 0.00005 2.03306 R32 2.03357 -0.00004 0.00000 -0.00028 -0.00028 2.03329 R33 2.02951 0.00008 0.00000 0.00052 0.00053 2.03004 A1 1.98477 0.00013 0.00000 0.00208 0.00206 1.98683 A2 2.07803 -0.00002 0.00000 -0.00095 -0.00095 2.07709 A3 1.51383 0.00008 0.00000 0.00582 0.00582 1.51965 A4 1.49151 0.00015 0.00000 0.00155 0.00157 1.49308 A5 2.28536 -0.00005 0.00000 0.00211 0.00210 2.28746 A6 2.07900 -0.00018 0.00000 -0.00468 -0.00468 2.07432 A7 1.43623 0.00010 0.00000 -0.00016 -0.00014 1.43608 A8 2.14032 -0.00001 0.00000 0.00082 0.00083 2.14115 A9 2.22083 0.00001 0.00000 0.00154 0.00151 2.22235 A10 0.76063 -0.00004 0.00000 0.00018 0.00018 0.76081 A11 0.85262 -0.00012 0.00000 -0.00097 -0.00096 0.85166 A12 0.86108 -0.00020 0.00000 -0.00200 -0.00199 0.85909 A13 2.10238 0.00005 0.00000 0.00088 0.00087 2.10325 A14 2.06314 -0.00004 0.00000 -0.00043 -0.00042 2.06272 A15 1.67782 0.00002 0.00000 0.00156 0.00155 1.67936 A16 1.86647 0.00004 0.00000 -0.00012 -0.00014 1.86632 A17 2.06338 -0.00001 0.00000 -0.00065 -0.00065 2.06273 A18 1.68046 -0.00005 0.00000 -0.00100 -0.00102 1.67944 A19 1.86713 -0.00015 0.00000 -0.00094 -0.00095 1.86618 A20 1.90690 0.00000 0.00000 0.00246 0.00246 1.90936 A21 1.51188 0.00004 0.00000 0.00308 0.00309 1.51497 A22 2.13823 -0.00005 0.00000 -0.00080 -0.00080 2.13743 A23 1.91309 -0.00002 0.00000 -0.00353 -0.00353 1.90956 A24 1.51926 -0.00004 0.00000 -0.00405 -0.00404 1.51522 A25 0.93485 -0.00007 0.00000 -0.00002 -0.00002 0.93483 A26 1.03689 -0.00003 0.00000 0.00061 0.00061 1.03750 A27 0.77217 -0.00017 0.00000 -0.00194 -0.00194 0.77023 A28 1.03946 -0.00016 0.00000 -0.00204 -0.00204 1.03742 A29 0.95779 -0.00013 0.00000 -0.00149 -0.00149 0.95630 A30 0.76958 0.00002 0.00000 0.00070 0.00070 0.77029 A31 2.07578 0.00009 0.00000 0.00126 0.00126 2.07704 A32 2.07432 0.00001 0.00000 0.00040 0.00041 2.07473 A33 2.22431 -0.00005 0.00000 -0.00187 -0.00189 2.22243 A34 1.98732 -0.00007 0.00000 -0.00086 -0.00086 1.98646 A35 2.28697 0.00001 0.00000 0.00040 0.00039 2.28737 A36 1.52305 -0.00002 0.00000 -0.00324 -0.00323 1.51982 A37 1.49015 0.00000 0.00000 0.00245 0.00245 1.49261 A38 1.43215 -0.00001 0.00000 0.00353 0.00353 1.43569 A39 2.13982 0.00000 0.00000 0.00125 0.00124 2.14106 A40 0.85101 0.00002 0.00000 0.00066 0.00066 0.85167 A41 0.85892 0.00001 0.00000 0.00027 0.00028 0.85920 A42 0.76111 -0.00001 0.00000 -0.00037 -0.00037 0.76074 A43 0.76078 -0.00004 0.00000 0.00003 0.00002 0.76080 A44 0.85275 -0.00012 0.00000 -0.00113 -0.00112 0.85162 A45 1.51409 0.00008 0.00000 0.00553 0.00553 1.51962 A46 1.43637 0.00010 0.00000 -0.00035 -0.00034 1.43604 A47 2.22108 0.00001 0.00000 0.00121 0.00118 2.22226 A48 0.86110 -0.00019 0.00000 -0.00203 -0.00203 0.85906 A49 1.49184 0.00014 0.00000 0.00120 0.00122 1.49306 A50 2.14064 -0.00001 0.00000 0.00046 0.00046 2.14110 A51 2.28572 -0.00005 0.00000 0.00169 0.00168 2.28740 A52 1.98449 0.00014 0.00000 0.00235 0.00234 1.98682 A53 2.07779 0.00000 0.00000 -0.00063 -0.00063 2.07715 A54 2.07911 -0.00022 0.00000 -0.00476 -0.00476 2.07435 A55 0.93472 -0.00005 0.00000 0.00013 0.00013 0.93485 A56 1.03672 -0.00001 0.00000 0.00083 0.00083 1.03755 A57 1.68011 -0.00003 0.00000 -0.00059 -0.00060 1.67951 A58 1.90725 -0.00001 0.00000 0.00206 0.00206 1.90931 A59 0.77213 -0.00016 0.00000 -0.00189 -0.00189 0.77024 A60 1.03936 -0.00014 0.00000 -0.00193 -0.00193 1.03743 A61 0.95768 -0.00010 0.00000 -0.00137 -0.00136 0.95632 A62 1.86681 -0.00012 0.00000 -0.00057 -0.00058 1.86623 A63 1.51223 0.00003 0.00000 0.00267 0.00267 1.51490 A64 0.76938 0.00005 0.00000 0.00094 0.00094 0.77033 A65 2.13853 -0.00005 0.00000 -0.00114 -0.00115 2.13738 A66 1.67754 0.00005 0.00000 0.00191 0.00190 1.67944 A67 1.91337 -0.00004 0.00000 -0.00385 -0.00385 1.90952 A68 1.86616 0.00007 0.00000 0.00028 0.00026 1.86642 A69 1.51965 -0.00006 0.00000 -0.00449 -0.00449 1.51516 A70 2.10201 0.00009 0.00000 0.00134 0.00133 2.10334 A71 2.06340 -0.00006 0.00000 -0.00073 -0.00073 2.06267 A72 2.06347 -0.00003 0.00000 -0.00077 -0.00076 2.06271 A73 0.85104 0.00004 0.00000 0.00060 0.00061 0.85165 A74 0.85884 0.00004 0.00000 0.00038 0.00038 0.85922 A75 2.28719 0.00002 0.00000 0.00013 0.00012 2.28731 A76 0.76112 -0.00001 0.00000 -0.00038 -0.00039 0.76073 A77 2.22458 -0.00003 0.00000 -0.00219 -0.00221 2.22236 A78 1.52322 -0.00003 0.00000 -0.00345 -0.00344 1.51978 A79 1.43192 0.00000 0.00000 0.00380 0.00380 1.43572 A80 1.49045 -0.00002 0.00000 0.00209 0.00210 1.49255 A81 2.13957 0.00001 0.00000 0.00153 0.00152 2.14109 A82 2.07569 0.00009 0.00000 0.00143 0.00143 2.07712 A83 2.07439 -0.00001 0.00000 0.00026 0.00027 2.07466 A84 1.98719 -0.00007 0.00000 -0.00069 -0.00069 1.98649 D1 -3.10166 -0.00001 0.00000 -0.00085 -0.00084 -3.10249 D2 -0.31409 -0.00003 0.00000 -0.00162 -0.00162 -0.31571 D3 -2.34128 0.00000 0.00000 0.00176 0.00177 -2.33951 D4 -1.98735 0.00001 0.00000 0.00342 0.00343 -1.98393 D5 0.62022 0.00010 0.00000 0.00508 0.00508 0.62529 D6 -2.87540 0.00008 0.00000 0.00430 0.00429 -2.87111 D7 1.38060 0.00011 0.00000 0.00768 0.00768 1.38827 D8 1.73452 0.00012 0.00000 0.00934 0.00934 1.74386 D9 -1.18323 0.00011 0.00000 0.00842 0.00843 -1.17480 D10 1.60434 0.00008 0.00000 0.00764 0.00764 1.61198 D11 -0.42284 0.00011 0.00000 0.01102 0.01103 -0.41182 D12 -0.06892 0.00012 0.00000 0.01268 0.01269 -0.05623 D13 2.55164 0.00006 0.00000 -0.00175 -0.00175 2.54989 D14 3.00995 0.00008 0.00000 -0.00123 -0.00123 3.00872 D15 2.16342 0.00005 0.00000 -0.00758 -0.00758 2.15583 D16 -1.97559 0.00001 0.00000 -0.00799 -0.00800 -1.98359 D17 3.09077 0.00013 0.00000 0.00844 0.00844 3.09922 D18 -2.73410 0.00015 0.00000 0.00896 0.00896 -2.72514 D19 2.70255 0.00013 0.00000 0.00262 0.00261 2.70516 D20 -1.43645 0.00008 0.00000 0.00220 0.00219 -1.43426 D21 2.06398 0.00003 0.00000 0.00673 0.00673 2.07071 D22 2.52229 0.00005 0.00000 0.00724 0.00725 2.52954 D23 1.67575 0.00002 0.00000 0.00090 0.00090 1.67665 D24 -2.46325 -0.00002 0.00000 0.00048 0.00048 -2.46277 D25 2.03356 0.00011 0.00000 -0.00375 -0.00376 2.02980 D26 3.10050 0.00001 0.00000 0.00170 0.00169 3.10219 D27 -0.62861 0.00002 0.00000 0.00289 0.00288 -0.62573 D28 1.16720 -0.00001 0.00000 0.00703 0.00701 1.17421 D29 0.31298 0.00004 0.00000 0.00243 0.00243 0.31540 D30 2.86705 0.00005 0.00000 0.00362 0.00362 2.87067 D31 -1.62032 0.00001 0.00000 0.00776 0.00775 -1.61257 D32 2.33456 -0.00001 0.00000 0.00447 0.00446 2.33902 D33 -1.39456 0.00001 0.00000 0.00566 0.00566 -1.38890 D34 0.40126 -0.00003 0.00000 0.00980 0.00979 0.41105 D35 1.97791 -0.00001 0.00000 0.00533 0.00533 1.98324 D36 -1.75120 0.00000 0.00000 0.00652 0.00652 -1.74468 D37 0.04461 -0.00003 0.00000 0.01066 0.01065 0.05526 D38 2.70267 0.00011 0.00000 0.00248 0.00247 2.70514 D39 1.67573 0.00002 0.00000 0.00088 0.00088 1.67662 D40 2.16341 0.00006 0.00000 -0.00756 -0.00757 2.15584 D41 -1.43639 0.00007 0.00000 0.00213 0.00213 -1.43427 D42 -2.46333 -0.00002 0.00000 0.00054 0.00054 -2.46279 D43 -1.97566 0.00001 0.00000 -0.00791 -0.00791 -1.98357 D44 3.09092 0.00011 0.00000 0.00828 0.00828 3.09920 D45 2.06398 0.00002 0.00000 0.00668 0.00669 2.07067 D46 2.55166 0.00006 0.00000 -0.00176 -0.00176 2.54990 D47 -2.73388 0.00013 0.00000 0.00872 0.00872 -2.72516 D48 2.52237 0.00004 0.00000 0.00713 0.00713 2.52950 D49 3.01004 0.00008 0.00000 -0.00132 -0.00132 3.00873 D50 0.89975 -0.00007 0.00000 0.00268 0.00269 0.90243 D51 -2.41746 -0.00007 0.00000 -0.00231 -0.00231 -2.41977 D52 2.42048 0.00001 0.00000 -0.00087 -0.00087 2.41961 D53 -3.13348 0.00008 0.00000 -0.00777 -0.00777 -3.14125 D54 -1.70159 -0.00022 0.00000 0.00333 0.00333 -1.69826 D55 3.13635 -0.00014 0.00000 0.00477 0.00478 3.14113 D56 -2.41761 -0.00007 0.00000 -0.00213 -0.00212 -2.41973 D57 3.13639 -0.00013 0.00000 0.00473 0.00473 3.14112 D58 1.69115 -0.00005 0.00000 0.00617 0.00617 1.69732 D59 2.42037 0.00002 0.00000 -0.00073 -0.00072 2.41964 D60 -2.70697 0.00002 0.00000 0.00166 0.00166 -2.70531 D61 -1.67760 -0.00003 0.00000 0.00064 0.00063 -1.67697 D62 -2.14677 -0.00004 0.00000 -0.00834 -0.00835 -2.15513 D63 1.43145 0.00006 0.00000 0.00263 0.00264 1.43408 D64 2.46081 0.00001 0.00000 0.00161 0.00161 2.46242 D65 1.99164 0.00000 0.00000 -0.00737 -0.00738 1.98427 D66 -3.10794 0.00006 0.00000 0.00816 0.00816 -3.09977 D67 -2.07857 0.00001 0.00000 0.00714 0.00714 -2.07144 D68 -2.54774 0.00000 0.00000 -0.00184 -0.00185 -2.54959 D69 2.71644 0.00003 0.00000 0.00801 0.00801 2.72446 D70 -2.53738 -0.00002 0.00000 0.00698 0.00699 -2.53039 D71 -3.00655 -0.00002 0.00000 -0.00200 -0.00200 -3.00854 D72 -2.54757 0.00001 0.00000 -0.00197 -0.00197 -2.54955 D73 -3.00640 -0.00001 0.00000 -0.00212 -0.00212 -3.00851 D74 -2.14657 -0.00005 0.00000 -0.00851 -0.00851 -2.15508 D75 1.99159 0.00001 0.00000 -0.00725 -0.00725 1.98434 D76 -3.10777 0.00005 0.00000 0.00799 0.00800 -3.09978 D77 2.71659 0.00003 0.00000 0.00784 0.00785 2.72444 D78 -2.70677 -0.00001 0.00000 0.00145 0.00145 -2.70531 D79 1.43139 0.00004 0.00000 0.00271 0.00271 1.43411 D80 -2.07845 0.00002 0.00000 0.00702 0.00701 -2.07144 D81 -2.53727 0.00000 0.00000 0.00686 0.00687 -2.53040 D82 -1.67744 -0.00004 0.00000 0.00048 0.00047 -1.67697 D83 2.46071 0.00002 0.00000 0.00173 0.00173 2.46245 D84 2.02378 -0.00008 0.00000 0.00519 0.00519 2.02898 D85 0.90758 0.00006 0.00000 -0.00442 -0.00442 0.90315 D86 -0.42294 0.00013 0.00000 0.01114 0.01115 -0.41179 D87 -0.06913 0.00016 0.00000 0.01294 0.01295 -0.05619 D88 -1.18302 0.00011 0.00000 0.00817 0.00818 -1.17484 D89 1.60450 0.00010 0.00000 0.00749 0.00749 1.61200 D90 -2.34173 0.00001 0.00000 0.00229 0.00230 -2.33943 D91 -1.98793 0.00003 0.00000 0.00409 0.00410 -1.98383 D92 -3.10182 -0.00001 0.00000 -0.00068 -0.00067 -3.10249 D93 -0.31429 -0.00002 0.00000 -0.00136 -0.00135 -0.31565 D94 1.38100 0.00010 0.00000 0.00719 0.00719 1.38820 D95 1.73481 0.00012 0.00000 0.00899 0.00899 1.74380 D96 0.62092 0.00008 0.00000 0.00422 0.00422 0.62514 D97 -2.87474 0.00007 0.00000 0.00354 0.00354 -2.87120 D98 0.40124 -0.00002 0.00000 0.00979 0.00978 0.41101 D99 2.33494 0.00000 0.00000 0.00402 0.00401 2.33896 D100 -1.39449 0.00001 0.00000 0.00562 0.00562 -1.38887 D101 0.04464 -0.00003 0.00000 0.01058 0.01057 0.05520 D102 1.97834 -0.00001 0.00000 0.00481 0.00480 1.98315 D103 -1.75109 0.00000 0.00000 0.00641 0.00641 -1.74468 D104 1.16694 -0.00001 0.00000 0.00733 0.00732 1.17425 D105 3.10065 0.00002 0.00000 0.00156 0.00155 3.10220 D106 -0.62879 0.00003 0.00000 0.00316 0.00316 -0.62563 D107 -1.62057 0.00001 0.00000 0.00800 0.00799 -1.61258 D108 0.31314 0.00004 0.00000 0.00223 0.00223 0.31536 D109 2.86688 0.00005 0.00000 0.00383 0.00384 2.87072 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.015671 0.001800 NO RMS Displacement 0.003103 0.001200 NO Predicted change in Energy=-1.332986D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144239 0.901797 -0.261010 2 1 0 -0.330159 1.881743 0.142624 3 1 0 -0.332761 0.823753 -1.315666 4 6 0 -0.361381 -0.210123 0.542772 5 6 0 -0.087393 -1.487097 0.069106 6 1 0 -0.418532 -0.064351 1.607163 7 1 0 -0.229738 -2.328400 0.724606 8 1 0 -0.272802 -1.707331 -0.965869 9 6 0 1.871805 0.931642 -0.392306 10 1 0 2.014342 1.773206 -1.047470 11 1 0 2.056913 1.151090 0.642818 12 6 0 2.145687 -0.345048 -0.866207 13 6 0 1.928609 -1.457337 -0.062655 14 1 0 2.202785 -0.490515 -1.930646 15 1 0 2.114225 -2.437158 -0.466654 16 1 0 2.117437 -1.380053 0.992040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074212 1.801655 0.000000 4 C 1.389094 2.130023 2.126854 0.000000 5 C 2.412265 3.378376 2.705148 1.389277 0.000000 6 H 2.121026 2.437205 3.055981 1.075847 2.121198 7 H 3.378302 4.251364 3.756247 2.130139 1.075980 8 H 2.705717 3.756794 2.555844 2.127316 1.074268 9 C 2.020535 2.457130 2.392561 2.676774 3.146690 10 H 2.457101 2.631499 2.546033 3.479443 4.036534 11 H 2.392513 2.546008 3.106984 2.776878 3.447785 12 C 2.676686 3.479390 2.776835 2.879030 2.676888 13 C 3.146674 4.036537 3.447782 2.676964 2.020523 14 H 3.199177 4.042506 2.921385 3.573704 3.199546 15 H 4.036282 4.999914 4.164385 3.479547 2.456985 16 H 3.448499 4.165519 4.023150 2.777610 2.392602 6 7 8 9 10 6 H 0.000000 7 H 2.437308 0.000000 8 H 3.056324 1.801467 0.000000 9 C 3.199301 4.036316 3.448549 0.000000 10 H 4.042595 4.999932 4.165552 1.076006 0.000000 11 H 2.921487 4.164410 4.023185 1.074199 1.801642 12 C 3.573734 3.479513 2.777559 1.389075 2.130049 13 C 3.199653 2.457029 2.392594 2.412284 3.378404 14 H 4.423687 4.042938 2.922322 2.120982 2.437199 15 H 4.042993 2.631556 2.545538 3.378329 4.251410 16 H 2.922428 2.545607 3.107050 2.705675 3.756763 11 12 13 14 15 11 H 0.000000 12 C 2.126844 0.000000 13 C 2.705188 1.389245 0.000000 14 H 3.055954 1.075849 2.121156 0.000000 15 H 3.756293 2.130154 1.075973 2.437321 0.000000 16 H 2.555837 2.127231 1.074249 3.056248 1.801463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977001 1.206153 0.256791 2 1 0 1.300574 2.125819 -0.198505 3 1 0 0.823052 1.277520 1.317517 4 6 0 1.412515 0.000212 -0.277642 5 6 0 0.977195 -1.206113 0.256557 6 1 0 1.804111 0.000387 -1.279689 7 1 0 1.300749 -2.125545 -0.199174 8 1 0 0.823524 -1.278324 1.317321 9 6 0 -0.977174 1.206060 -0.256785 10 1 0 -1.300801 2.125701 0.198534 11 1 0 -0.823187 1.277481 -1.317488 12 6 0 -1.412461 0.000051 0.277628 13 6 0 -0.977089 -1.206224 -0.256559 14 1 0 -1.804015 0.000187 1.279694 15 1 0 -1.300485 -2.125710 0.199159 16 1 0 -0.823434 -1.278356 -1.317312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910550 4.0335894 2.4716592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7638713606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322297 A.U. after 10 cycles Convg = 0.5782D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000051094 0.000057859 -0.000049681 2 1 -0.000002623 -0.000004773 -0.000026024 3 1 0.000034011 0.000055256 -0.000037426 4 6 0.000036428 -0.000071928 0.000144215 5 6 0.000026086 -0.000020598 -0.000019799 6 1 -0.000001354 -0.000008773 0.000012888 7 1 -0.000018652 -0.000006877 0.000003457 8 1 0.000032934 0.000006828 0.000006710 9 6 0.000024556 0.000077953 0.000039817 10 1 0.000006274 -0.000005232 0.000024661 11 1 -0.000029757 0.000062401 0.000030819 12 6 -0.000008173 -0.000104145 -0.000163138 13 6 -0.000043142 -0.000016047 0.000043009 14 1 0.000002479 -0.000012082 -0.000011040 15 1 0.000023831 -0.000006371 -0.000006665 16 1 -0.000031805 -0.000003470 0.000008197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163138 RMS 0.000046447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078364 RMS 0.000012999 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02783 0.00098 0.00613 0.00629 0.00712 Eigenvalues --- 0.00813 0.01037 0.01043 0.01201 0.01212 Eigenvalues --- 0.01226 0.01239 0.01344 0.01458 0.01564 Eigenvalues --- 0.01643 0.01741 0.02023 0.02179 0.02577 Eigenvalues --- 0.03085 0.03378 0.03580 0.04446 0.05697 Eigenvalues --- 0.06017 0.06252 0.07636 0.18295 0.21367 Eigenvalues --- 0.23780 0.25679 0.26030 0.26215 0.27687 Eigenvalues --- 0.28005 0.30474 0.30677 0.31741 0.32760 Eigenvalues --- 0.39026 0.39069 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R26 1 0.31210 -0.29691 -0.19853 -0.19504 0.17768 R24 R23 R22 D7 D94 1 0.17568 0.17464 0.17280 0.12726 0.12700 RFO step: Lambda0=3.073751101D-09 Lambda=-5.88208556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058971 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R2 2.02997 0.00003 0.00000 0.00007 0.00007 2.03003 R3 2.62501 0.00007 0.00000 0.00056 0.00056 2.62557 R4 3.81826 -0.00001 0.00000 -0.00077 -0.00077 3.81749 R5 4.64325 -0.00001 0.00000 -0.00020 -0.00020 4.64305 R6 4.52119 0.00000 0.00000 -0.00106 -0.00106 4.52014 R7 5.05820 0.00003 0.00000 0.00036 0.00036 5.05856 R8 4.64330 -0.00001 0.00000 -0.00032 -0.00032 4.64299 R9 4.52128 -0.00001 0.00000 -0.00127 -0.00127 4.52002 R10 5.24746 0.00002 0.00000 0.00112 0.00112 5.24858 R11 2.62535 0.00001 0.00000 -0.00005 -0.00005 2.62531 R12 2.03306 0.00001 0.00000 0.00001 0.00001 2.03307 R13 5.05837 0.00003 0.00000 0.00005 0.00005 5.05842 R14 5.24754 0.00003 0.00000 0.00097 0.00097 5.24851 R15 5.44058 0.00002 0.00000 -0.00020 -0.00020 5.44038 R16 5.05873 0.00000 0.00000 -0.00105 -0.00105 5.05768 R17 5.24892 -0.00001 0.00000 -0.00335 -0.00335 5.24558 R18 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R19 2.03007 0.00000 0.00000 -0.00004 -0.00004 2.03004 R20 5.05859 0.00001 0.00000 -0.00081 -0.00081 5.05778 R21 3.81824 -0.00002 0.00000 -0.00035 -0.00035 3.81788 R22 4.64303 0.00000 0.00000 0.00044 0.00044 4.64347 R23 4.52136 -0.00001 0.00000 -0.00122 -0.00122 4.52014 R24 4.64311 0.00000 0.00000 0.00024 0.00024 4.64335 R25 5.24883 -0.00001 0.00000 -0.00316 -0.00316 5.24566 R26 4.52135 -0.00001 0.00000 -0.00116 -0.00116 4.52018 R27 2.03336 -0.00001 0.00000 -0.00002 -0.00002 2.03334 R28 2.02994 0.00003 0.00000 0.00012 0.00012 2.03006 R29 2.62497 0.00008 0.00000 0.00063 0.00063 2.62560 R30 2.62529 0.00003 0.00000 0.00003 0.00003 2.62532 R31 2.03306 0.00001 0.00000 0.00001 0.00001 2.03307 R32 2.03329 0.00001 0.00000 0.00006 0.00006 2.03335 R33 2.03004 0.00001 0.00000 0.00003 0.00003 2.03006 A1 1.98683 -0.00001 0.00000 -0.00046 -0.00046 1.98637 A2 2.07709 0.00000 0.00000 -0.00017 -0.00017 2.07691 A3 1.51965 0.00000 0.00000 0.00064 0.00064 1.52028 A4 1.49308 -0.00001 0.00000 -0.00046 -0.00046 1.49262 A5 2.28746 0.00001 0.00000 0.00026 0.00026 2.28772 A6 2.07432 0.00002 0.00000 0.00060 0.00060 2.07492 A7 1.43608 -0.00001 0.00000 -0.00093 -0.00093 1.43515 A8 2.14115 0.00000 0.00000 -0.00035 -0.00035 2.14079 A9 2.22235 -0.00001 0.00000 0.00014 0.00014 2.22249 A10 0.76081 0.00000 0.00000 0.00001 0.00001 0.76082 A11 0.85166 0.00001 0.00000 0.00003 0.00003 0.85168 A12 0.85909 0.00003 0.00000 0.00032 0.00032 0.85940 A13 2.10325 0.00000 0.00000 -0.00013 -0.00013 2.10312 A14 2.06272 0.00000 0.00000 0.00018 0.00018 2.06290 A15 1.67936 0.00001 0.00000 0.00022 0.00022 1.67959 A16 1.86632 0.00001 0.00000 0.00013 0.00013 1.86646 A17 2.06273 0.00000 0.00000 0.00009 0.00009 2.06282 A18 1.67944 0.00001 0.00000 -0.00010 -0.00010 1.67934 A19 1.86618 0.00002 0.00000 0.00039 0.00039 1.86656 A20 1.90936 0.00000 0.00000 0.00073 0.00073 1.91009 A21 1.51497 0.00000 0.00000 0.00074 0.00074 1.51571 A22 2.13743 0.00001 0.00000 0.00039 0.00039 2.13781 A23 1.90956 0.00000 0.00000 -0.00020 -0.00020 1.90936 A24 1.51522 0.00000 0.00000 -0.00040 -0.00040 1.51482 A25 0.93483 0.00001 0.00000 0.00014 0.00014 0.93497 A26 1.03750 0.00001 0.00000 0.00034 0.00034 1.03784 A27 0.77023 0.00002 0.00000 0.00020 0.00020 0.77043 A28 1.03742 0.00002 0.00000 0.00026 0.00026 1.03768 A29 0.95630 0.00002 0.00000 0.00041 0.00041 0.95671 A30 0.77029 0.00001 0.00000 0.00032 0.00032 0.77061 A31 2.07704 -0.00001 0.00000 0.00008 0.00008 2.07712 A32 2.07473 0.00000 0.00000 0.00017 0.00017 2.07490 A33 2.22243 0.00001 0.00000 -0.00041 -0.00041 2.22202 A34 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A35 2.28737 0.00001 0.00000 0.00050 0.00050 2.28787 A36 1.51982 0.00000 0.00000 -0.00025 -0.00025 1.51957 A37 1.49261 0.00000 0.00000 0.00078 0.00078 1.49338 A38 1.43569 0.00000 0.00000 0.00016 0.00016 1.43585 A39 2.14106 0.00000 0.00000 -0.00021 -0.00021 2.14085 A40 0.85167 0.00000 0.00000 0.00006 0.00006 0.85173 A41 0.85920 0.00001 0.00000 0.00028 0.00028 0.85947 A42 0.76074 0.00001 0.00000 0.00007 0.00007 0.76081 A43 0.76080 0.00000 0.00000 0.00002 0.00002 0.76083 A44 0.85162 0.00001 0.00000 0.00009 0.00009 0.85171 A45 1.51962 0.00000 0.00000 0.00070 0.00070 1.52032 A46 1.43604 -0.00001 0.00000 -0.00082 -0.00082 1.43522 A47 2.22226 -0.00001 0.00000 0.00030 0.00030 2.22256 A48 0.85906 0.00002 0.00000 0.00037 0.00037 0.85944 A49 1.49306 -0.00001 0.00000 -0.00043 -0.00043 1.49263 A50 2.14110 0.00000 0.00000 -0.00023 -0.00023 2.14087 A51 2.28740 0.00001 0.00000 0.00038 0.00038 2.28778 A52 1.98682 -0.00001 0.00000 -0.00043 -0.00043 1.98639 A53 2.07715 0.00000 0.00000 -0.00028 -0.00028 2.07687 A54 2.07435 0.00002 0.00000 0.00050 0.00050 2.07485 A55 0.93485 0.00001 0.00000 0.00011 0.00011 0.93496 A56 1.03755 0.00001 0.00000 0.00025 0.00025 1.03780 A57 1.67951 0.00000 0.00000 -0.00022 -0.00022 1.67929 A58 1.90931 0.00000 0.00000 0.00082 0.00082 1.91013 A59 0.77024 0.00002 0.00000 0.00020 0.00020 0.77044 A60 1.03743 0.00002 0.00000 0.00027 0.00027 1.03770 A61 0.95632 0.00002 0.00000 0.00039 0.00039 0.95671 A62 1.86623 0.00002 0.00000 0.00031 0.00031 1.86654 A63 1.51490 0.00000 0.00000 0.00085 0.00085 1.51576 A64 0.77033 0.00000 0.00000 0.00026 0.00026 0.77058 A65 2.13738 0.00001 0.00000 0.00047 0.00047 2.13785 A66 1.67944 0.00000 0.00000 0.00008 0.00008 1.67953 A67 1.90952 0.00000 0.00000 -0.00013 -0.00013 1.90940 A68 1.86642 0.00000 0.00000 -0.00005 -0.00005 1.86637 A69 1.51516 0.00000 0.00000 -0.00030 -0.00030 1.51486 A70 2.10334 -0.00001 0.00000 -0.00029 -0.00029 2.10305 A71 2.06267 0.00001 0.00000 0.00027 0.00027 2.06294 A72 2.06271 0.00000 0.00000 0.00013 0.00013 2.06284 A73 0.85165 0.00000 0.00000 0.00012 0.00012 0.85177 A74 0.85922 0.00000 0.00000 0.00024 0.00024 0.85946 A75 2.28731 0.00001 0.00000 0.00064 0.00064 2.28795 A76 0.76073 0.00001 0.00000 0.00008 0.00008 0.76081 A77 2.22236 0.00000 0.00000 -0.00028 -0.00029 2.22208 A78 1.51978 0.00001 0.00000 -0.00015 -0.00015 1.51963 A79 1.43572 0.00000 0.00000 0.00008 0.00008 1.43580 A80 1.49255 0.00000 0.00000 0.00091 0.00091 1.49346 A81 2.14109 0.00000 0.00000 -0.00028 -0.00028 2.14081 A82 2.07712 -0.00001 0.00000 -0.00007 -0.00007 2.07704 A83 2.07466 0.00001 0.00000 0.00030 0.00030 2.07496 A84 1.98649 0.00000 0.00000 -0.00001 -0.00001 1.98648 D1 -3.10249 -0.00001 0.00000 -0.00004 -0.00004 -3.10253 D2 -0.31571 0.00000 0.00000 0.00043 0.00043 -0.31528 D3 -2.33951 -0.00001 0.00000 0.00045 0.00045 -2.33906 D4 -1.98393 0.00000 0.00000 0.00077 0.00077 -1.98316 D5 0.62529 -0.00002 0.00000 0.00017 0.00017 0.62547 D6 -2.87111 -0.00001 0.00000 0.00064 0.00064 -2.87047 D7 1.38827 -0.00002 0.00000 0.00066 0.00066 1.38894 D8 1.74386 -0.00002 0.00000 0.00098 0.00098 1.74484 D9 -1.17480 -0.00001 0.00000 0.00088 0.00088 -1.17392 D10 1.61198 0.00000 0.00000 0.00135 0.00135 1.61333 D11 -0.41182 -0.00001 0.00000 0.00137 0.00137 -0.41044 D12 -0.05623 -0.00001 0.00000 0.00169 0.00169 -0.05454 D13 2.54989 -0.00001 0.00000 -0.00037 -0.00037 2.54952 D14 3.00872 -0.00001 0.00000 -0.00023 -0.00023 3.00849 D15 2.15583 -0.00001 0.00000 -0.00139 -0.00139 2.15444 D16 -1.98359 0.00000 0.00000 -0.00106 -0.00106 -1.98465 D17 3.09922 -0.00002 0.00000 0.00104 0.00104 3.10025 D18 -2.72514 -0.00002 0.00000 0.00117 0.00117 -2.72397 D19 2.70516 -0.00002 0.00000 0.00001 0.00001 2.70517 D20 -1.43426 -0.00001 0.00000 0.00034 0.00034 -1.43392 D21 2.07071 0.00000 0.00000 0.00120 0.00120 2.07190 D22 2.52954 0.00000 0.00000 0.00133 0.00133 2.53087 D23 1.67665 0.00000 0.00000 0.00017 0.00017 1.67682 D24 -2.46277 0.00000 0.00000 0.00050 0.00050 -2.46227 D25 2.02980 -0.00001 0.00000 -0.00129 -0.00129 2.02851 D26 3.10219 0.00001 0.00000 0.00093 0.00093 3.10312 D27 -0.62573 0.00001 0.00000 0.00149 0.00149 -0.62424 D28 1.17421 0.00001 0.00000 0.00158 0.00158 1.17580 D29 0.31540 0.00000 0.00000 0.00045 0.00045 0.31585 D30 2.87067 0.00000 0.00000 0.00101 0.00101 2.87168 D31 -1.61257 0.00000 0.00000 0.00110 0.00110 -1.61147 D32 2.33902 0.00001 0.00000 0.00129 0.00129 2.34031 D33 -1.38890 0.00001 0.00000 0.00185 0.00185 -1.38705 D34 0.41105 0.00001 0.00000 0.00194 0.00194 0.41298 D35 1.98324 0.00001 0.00000 0.00158 0.00158 1.98482 D36 -1.74468 0.00001 0.00000 0.00214 0.00214 -1.74254 D37 0.05526 0.00001 0.00000 0.00223 0.00223 0.05750 D38 2.70514 -0.00001 0.00000 0.00005 0.00005 2.70520 D39 1.67662 0.00000 0.00000 0.00025 0.00025 1.67687 D40 2.15584 -0.00001 0.00000 -0.00139 -0.00139 2.15446 D41 -1.43427 -0.00001 0.00000 0.00036 0.00036 -1.43390 D42 -2.46279 0.00001 0.00000 0.00056 0.00056 -2.46224 D43 -1.98357 0.00000 0.00000 -0.00108 -0.00108 -1.98464 D44 3.09920 -0.00001 0.00000 0.00108 0.00108 3.10028 D45 2.07067 0.00000 0.00000 0.00127 0.00127 2.07195 D46 2.54990 -0.00001 0.00000 -0.00036 -0.00036 2.54954 D47 -2.72516 -0.00002 0.00000 0.00122 0.00122 -2.72394 D48 2.52950 0.00000 0.00000 0.00141 0.00141 2.53091 D49 3.00873 -0.00001 0.00000 -0.00022 -0.00022 3.00850 D50 0.90243 0.00001 0.00000 0.00106 0.00106 0.90350 D51 -2.41977 0.00001 0.00000 0.00014 0.00014 -2.41964 D52 2.41961 0.00000 0.00000 -0.00011 -0.00011 2.41950 D53 -3.14125 -0.00001 0.00000 -0.00140 -0.00140 3.14053 D54 -1.69826 0.00003 0.00000 0.00159 0.00159 -1.69667 D55 3.14113 0.00001 0.00000 0.00134 0.00134 -3.14072 D56 -2.41973 0.00001 0.00000 0.00005 0.00005 -2.41969 D57 3.14112 0.00002 0.00000 0.00137 0.00137 -3.14069 D58 1.69732 0.00000 0.00000 0.00112 0.00112 1.69845 D59 2.41964 0.00000 0.00000 -0.00017 -0.00017 2.41947 D60 -2.70531 0.00000 0.00000 0.00068 0.00068 -2.70463 D61 -1.67697 0.00001 0.00000 0.00061 0.00061 -1.67636 D62 -2.15513 0.00001 0.00000 -0.00144 -0.00144 -2.15657 D63 1.43408 -0.00001 0.00000 0.00043 0.00043 1.43452 D64 2.46242 0.00000 0.00000 0.00037 0.00037 2.46279 D65 1.98427 0.00000 0.00000 -0.00168 -0.00168 1.98258 D66 -3.09977 0.00000 0.00000 0.00152 0.00152 -3.09825 D67 -2.07144 0.00000 0.00000 0.00146 0.00146 -2.06998 D68 -2.54959 0.00000 0.00000 -0.00059 -0.00059 -2.55018 D69 2.72446 0.00000 0.00000 0.00166 0.00166 2.72612 D70 -2.53039 0.00001 0.00000 0.00160 0.00160 -2.52879 D71 -3.00854 0.00000 0.00000 -0.00045 -0.00045 -3.00899 D72 -2.54955 0.00000 0.00000 -0.00068 -0.00068 -2.55022 D73 -3.00851 0.00000 0.00000 -0.00049 -0.00050 -3.00901 D74 -2.15508 0.00000 0.00000 -0.00152 -0.00153 -2.15661 D75 1.98434 0.00000 0.00000 -0.00182 -0.00182 1.98252 D76 -3.09978 0.00000 0.00000 0.00153 0.00153 -3.09824 D77 2.72444 0.00000 0.00000 0.00171 0.00171 2.72615 D78 -2.70531 0.00001 0.00000 0.00068 0.00068 -2.70463 D79 1.43411 0.00000 0.00000 0.00039 0.00039 1.43449 D80 -2.07144 0.00000 0.00000 0.00146 0.00146 -2.06997 D81 -2.53040 0.00001 0.00000 0.00164 0.00164 -2.52876 D82 -1.67697 0.00001 0.00000 0.00061 0.00061 -1.67636 D83 2.46245 0.00000 0.00000 0.00032 0.00032 2.46277 D84 2.02898 0.00001 0.00000 0.00117 0.00117 2.03014 D85 0.90315 -0.00001 0.00000 -0.00095 -0.00095 0.90220 D86 -0.41179 -0.00002 0.00000 0.00133 0.00133 -0.41046 D87 -0.05619 -0.00002 0.00000 0.00162 0.00162 -0.05456 D88 -1.17484 -0.00001 0.00000 0.00097 0.00097 -1.17388 D89 1.61200 -0.00001 0.00000 0.00133 0.00133 1.61333 D90 -2.33943 -0.00001 0.00000 0.00029 0.00029 -2.33914 D91 -1.98383 -0.00001 0.00000 0.00058 0.00058 -1.98325 D92 -3.10249 0.00000 0.00000 -0.00008 -0.00008 -3.10256 D93 -0.31565 0.00000 0.00000 0.00029 0.00029 -0.31535 D94 1.38820 -0.00002 0.00000 0.00081 0.00081 1.38901 D95 1.74380 -0.00002 0.00000 0.00111 0.00111 1.74491 D96 0.62514 -0.00001 0.00000 0.00045 0.00045 0.62560 D97 -2.87120 -0.00001 0.00000 0.00082 0.00082 -2.87038 D98 0.41101 0.00001 0.00000 0.00200 0.00200 0.41302 D99 2.33896 0.00001 0.00000 0.00144 0.00144 2.34040 D100 -1.38887 0.00001 0.00000 0.00182 0.00182 -1.38705 D101 0.05520 0.00001 0.00000 0.00235 0.00235 0.05756 D102 1.98315 0.00001 0.00000 0.00179 0.00179 1.98494 D103 -1.74468 0.00001 0.00000 0.00217 0.00217 -1.74251 D104 1.17425 0.00001 0.00000 0.00151 0.00151 1.17577 D105 3.10220 0.00001 0.00000 0.00095 0.00095 3.10315 D106 -0.62563 0.00000 0.00000 0.00133 0.00133 -0.62430 D107 -1.61258 0.00000 0.00000 0.00112 0.00111 -1.61146 D108 0.31536 0.00000 0.00000 0.00055 0.00055 0.31592 D109 2.87072 0.00000 0.00000 0.00093 0.00093 2.87165 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002594 0.001800 NO RMS Displacement 0.000590 0.001200 YES Predicted change in Energy=-2.924989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144056 0.902004 -0.260392 2 1 0 -0.329824 1.881704 0.143905 3 1 0 -0.332909 0.825125 -1.315111 4 6 0 -0.361105 -0.210503 0.543118 5 6 0 -0.087356 -1.487196 0.068626 6 1 0 -0.418364 -0.065345 1.607595 7 1 0 -0.230339 -2.329016 0.723351 8 1 0 -0.271750 -1.706582 -0.966690 9 6 0 1.871501 0.931645 -0.392955 10 1 0 2.013999 1.772766 -1.048683 11 1 0 2.057004 1.152176 0.641931 12 6 0 2.145483 -0.345522 -0.866492 13 6 0 1.928522 -1.457273 -0.062139 14 1 0 2.202804 -0.491632 -1.930834 15 1 0 2.114939 -2.437322 -0.465293 16 1 0 2.116247 -1.379212 0.992709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074248 1.801415 0.000000 4 C 1.389393 2.130184 2.127519 0.000000 5 C 2.412414 3.378453 2.705892 1.389253 0.000000 6 H 2.121412 2.437464 3.056543 1.075854 2.121238 7 H 3.378562 4.251566 3.756921 2.130182 1.075997 8 H 2.705528 3.756673 2.556302 2.127382 1.074249 9 C 2.020128 2.456962 2.391891 2.676801 3.146580 10 H 2.456996 2.632041 2.544992 3.479699 4.036263 11 H 2.391953 2.545033 3.106230 2.777393 3.448658 12 C 2.676876 3.479739 2.777427 2.878925 2.676459 13 C 3.146596 4.036255 3.448674 2.676408 2.020336 14 H 3.200054 4.043695 2.922807 3.573947 3.199034 15 H 4.036848 5.000198 4.166259 3.479427 2.457217 16 H 3.447198 4.163809 4.022873 2.775839 2.391957 6 7 8 9 10 6 H 0.000000 7 H 2.437508 0.000000 8 H 3.056485 1.801493 0.000000 9 C 3.199948 4.036803 3.447163 0.000000 10 H 4.043619 5.000177 4.163800 1.075997 0.000000 11 H 2.922723 4.166205 4.022841 1.074260 1.801432 12 C 3.573922 3.479422 2.775885 1.389409 2.130170 13 C 3.198960 2.457155 2.391978 2.412388 3.378420 14 H 4.424106 4.042383 2.920461 2.121450 2.437485 15 H 4.042371 2.631527 2.545911 3.378525 4.251514 16 H 2.920373 2.545810 3.106275 2.705554 3.756687 11 12 13 14 15 11 H 0.000000 12 C 2.127502 0.000000 13 C 2.705817 1.389261 0.000000 14 H 3.056547 1.075852 2.121252 0.000000 15 H 3.756834 2.130147 1.076003 2.437466 0.000000 16 H 2.556262 2.127440 1.074263 3.056533 1.801492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977131 1.206196 0.256363 2 1 0 1.301027 2.125469 -0.199496 3 1 0 0.823229 1.278772 1.317049 4 6 0 1.412417 -0.000365 -0.277631 5 6 0 0.976742 -1.206218 0.257280 6 1 0 1.804397 -0.000881 -1.279535 7 1 0 1.300629 -2.126097 -0.197352 8 1 0 0.821723 -1.277530 1.317890 9 6 0 -0.976846 1.206380 -0.256364 10 1 0 -1.300603 2.125715 0.199457 11 1 0 -0.822992 1.278857 -1.317077 12 6 0 -1.412453 -0.000079 0.277640 13 6 0 -0.976970 -1.206009 -0.257276 14 1 0 -1.804469 -0.000526 1.279529 15 1 0 -1.301129 -2.125799 0.197353 16 1 0 -0.821931 -1.277405 -1.317892 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904823 4.0342192 2.4717978 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7613738872 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322355 A.U. after 9 cycles Convg = 0.8226D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049481 -0.000020232 0.000022744 2 1 -0.000002412 -0.000001343 -0.000001541 3 1 -0.000017475 -0.000026599 0.000011159 4 6 -0.000024339 0.000000143 -0.000077122 5 6 -0.000051559 0.000022783 0.000009351 6 1 0.000000395 0.000005645 -0.000008242 7 1 0.000014588 0.000003963 0.000002431 8 1 -0.000029440 0.000009230 0.000017410 9 6 -0.000024889 -0.000037570 -0.000017669 10 1 -0.000001086 0.000006011 0.000002346 11 1 0.000010204 -0.000024835 -0.000012367 12 6 0.000005689 0.000031746 0.000097841 13 6 0.000064229 0.000010596 -0.000022446 14 1 -0.000000845 0.000008292 0.000006472 15 1 -0.000021475 0.000000779 0.000001287 16 1 0.000028932 0.000011392 -0.000031654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097841 RMS 0.000027792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032276 RMS 0.000007365 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02893 0.00107 0.00606 0.00626 0.00767 Eigenvalues --- 0.00816 0.01016 0.01043 0.01201 0.01226 Eigenvalues --- 0.01238 0.01272 0.01376 0.01458 0.01566 Eigenvalues --- 0.01645 0.01748 0.02004 0.02179 0.02555 Eigenvalues --- 0.03072 0.03378 0.03581 0.04462 0.05696 Eigenvalues --- 0.06019 0.06253 0.07921 0.18324 0.21373 Eigenvalues --- 0.23783 0.25700 0.26033 0.26218 0.27693 Eigenvalues --- 0.28135 0.30483 0.30678 0.31744 0.32764 Eigenvalues --- 0.39032 0.39069 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R24 1 0.31538 -0.29210 -0.18703 -0.18349 0.17897 R22 R26 R23 D7 D94 1 0.17618 0.17278 0.16957 0.12888 0.12833 RFO step: Lambda0=2.806606105D-08 Lambda=-2.84374884D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049587 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R2 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R3 2.62557 -0.00003 0.00000 -0.00018 -0.00018 2.62539 R4 3.81749 0.00000 0.00000 0.00033 0.00033 3.81782 R5 4.64305 0.00000 0.00000 0.00005 0.00005 4.64310 R6 4.52014 0.00000 0.00000 0.00049 0.00049 4.52063 R7 5.05856 -0.00002 0.00000 -0.00041 -0.00041 5.05815 R8 4.64299 0.00000 0.00000 0.00010 0.00010 4.64308 R9 4.52002 0.00000 0.00000 0.00057 0.00057 4.52059 R10 5.24858 -0.00001 0.00000 -0.00130 -0.00130 5.24728 R11 2.62531 -0.00002 0.00000 0.00003 0.00003 2.62534 R12 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R13 5.05842 -0.00001 0.00000 -0.00030 -0.00030 5.05812 R14 5.24851 -0.00001 0.00000 -0.00124 -0.00124 5.24727 R15 5.44038 -0.00001 0.00000 0.00010 0.00010 5.44048 R16 5.05768 0.00000 0.00000 0.00070 0.00070 5.05838 R17 5.24558 0.00000 0.00000 0.00211 0.00211 5.24769 R18 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R19 2.03004 -0.00002 0.00000 -0.00001 -0.00001 2.03003 R20 5.05778 0.00000 0.00000 0.00063 0.00062 5.05840 R21 3.81788 0.00002 0.00000 0.00014 0.00014 3.81803 R22 4.64347 0.00001 0.00000 -0.00014 -0.00014 4.64333 R23 4.52014 0.00001 0.00000 0.00040 0.00040 4.52054 R24 4.64335 0.00001 0.00000 -0.00004 -0.00004 4.64331 R25 5.24566 0.00000 0.00000 0.00204 0.00204 5.24770 R26 4.52018 0.00001 0.00000 0.00036 0.00036 4.52055 R27 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R28 2.03006 -0.00002 0.00000 -0.00003 -0.00003 2.03003 R29 2.62560 -0.00003 0.00000 -0.00021 -0.00021 2.62540 R30 2.62532 -0.00003 0.00000 0.00001 0.00001 2.62534 R31 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R32 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03334 R33 2.03006 -0.00002 0.00000 -0.00003 -0.00003 2.03004 A1 1.98637 0.00000 0.00000 0.00013 0.00013 1.98650 A2 2.07691 0.00000 0.00000 0.00015 0.00015 2.07706 A3 1.52028 0.00000 0.00000 -0.00055 -0.00055 1.51974 A4 1.49262 0.00001 0.00000 0.00040 0.00040 1.49302 A5 2.28772 0.00000 0.00000 -0.00006 -0.00006 2.28766 A6 2.07492 -0.00001 0.00000 -0.00016 -0.00016 2.07476 A7 1.43515 0.00001 0.00000 0.00063 0.00063 1.43578 A8 2.14079 0.00000 0.00000 0.00020 0.00020 2.14100 A9 2.22249 0.00000 0.00000 -0.00021 -0.00021 2.22228 A10 0.76082 0.00000 0.00000 -0.00002 -0.00002 0.76080 A11 0.85168 0.00000 0.00000 0.00005 0.00005 0.85173 A12 0.85940 -0.00001 0.00000 -0.00006 -0.00006 0.85934 A13 2.10312 0.00000 0.00000 0.00003 0.00003 2.10315 A14 2.06290 0.00000 0.00000 -0.00008 -0.00008 2.06282 A15 1.67959 0.00000 0.00000 -0.00020 -0.00020 1.67938 A16 1.86646 -0.00001 0.00000 -0.00003 -0.00003 1.86642 A17 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A18 1.67934 0.00000 0.00000 0.00016 0.00016 1.67950 A19 1.86656 -0.00001 0.00000 -0.00014 -0.00014 1.86642 A20 1.91009 0.00000 0.00000 -0.00055 -0.00055 1.90954 A21 1.51571 0.00000 0.00000 -0.00060 -0.00060 1.51510 A22 2.13781 -0.00001 0.00000 -0.00015 -0.00015 2.13766 A23 1.90936 0.00000 0.00000 0.00032 0.00032 1.90969 A24 1.51482 0.00000 0.00000 0.00045 0.00045 1.51527 A25 0.93497 -0.00001 0.00000 -0.00005 -0.00005 0.93492 A26 1.03784 -0.00001 0.00000 -0.00018 -0.00018 1.03766 A27 0.77043 -0.00001 0.00000 0.00001 0.00001 0.77044 A28 1.03768 -0.00001 0.00000 -0.00004 -0.00004 1.03764 A29 0.95671 -0.00001 0.00000 -0.00015 -0.00015 0.95656 A30 0.77061 -0.00001 0.00000 -0.00019 -0.00019 0.77042 A31 2.07712 0.00001 0.00000 -0.00009 -0.00009 2.07703 A32 2.07490 -0.00001 0.00000 -0.00009 -0.00009 2.07480 A33 2.22202 0.00000 0.00000 0.00029 0.00029 2.22231 A34 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A35 2.28787 -0.00001 0.00000 -0.00024 -0.00024 2.28763 A36 1.51957 0.00000 0.00000 0.00036 0.00036 1.51993 A37 1.49338 0.00000 0.00000 -0.00052 -0.00052 1.49286 A38 1.43585 0.00001 0.00000 -0.00034 -0.00034 1.43551 A39 2.14085 0.00000 0.00000 -0.00001 -0.00001 2.14085 A40 0.85173 0.00000 0.00000 -0.00007 -0.00007 0.85166 A41 0.85947 -0.00001 0.00000 -0.00014 -0.00014 0.85933 A42 0.76081 -0.00001 0.00000 -0.00002 -0.00002 0.76078 A43 0.76083 0.00000 0.00000 -0.00003 -0.00003 0.76080 A44 0.85171 0.00000 0.00000 0.00003 0.00003 0.85174 A45 1.52032 0.00000 0.00000 -0.00057 -0.00057 1.51974 A46 1.43522 0.00001 0.00000 0.00059 0.00059 1.43580 A47 2.22256 0.00000 0.00000 -0.00027 -0.00027 2.22229 A48 0.85944 -0.00001 0.00000 -0.00009 -0.00009 0.85935 A49 1.49263 0.00001 0.00000 0.00039 0.00039 1.49302 A50 2.14087 0.00000 0.00000 0.00015 0.00015 2.14102 A51 2.28778 -0.00001 0.00000 -0.00010 -0.00010 2.28768 A52 1.98639 0.00000 0.00000 0.00011 0.00011 1.98650 A53 2.07687 0.00000 0.00000 0.00018 0.00018 2.07705 A54 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A55 0.93496 -0.00001 0.00000 -0.00004 -0.00004 0.93492 A56 1.03780 -0.00001 0.00000 -0.00015 -0.00015 1.03765 A57 1.67929 0.00000 0.00000 0.00020 0.00020 1.67949 A58 1.91013 0.00000 0.00000 -0.00058 -0.00058 1.90955 A59 0.77044 -0.00001 0.00000 0.00001 0.00001 0.77044 A60 1.03770 -0.00001 0.00000 -0.00005 -0.00005 1.03765 A61 0.95671 -0.00001 0.00000 -0.00014 -0.00014 0.95657 A62 1.86654 0.00000 0.00000 -0.00012 -0.00012 1.86642 A63 1.51576 0.00000 0.00000 -0.00065 -0.00065 1.51511 A64 0.77058 -0.00001 0.00000 -0.00016 -0.00016 0.77042 A65 2.13785 -0.00001 0.00000 -0.00019 -0.00019 2.13767 A66 1.67953 0.00000 0.00000 -0.00015 -0.00015 1.67937 A67 1.90940 0.00000 0.00000 0.00029 0.00029 1.90969 A68 1.86637 -0.00001 0.00000 0.00003 0.00003 1.86641 A69 1.51486 0.00000 0.00000 0.00041 0.00041 1.51527 A70 2.10305 0.00001 0.00000 0.00008 0.00008 2.10313 A71 2.06294 0.00000 0.00000 -0.00011 -0.00011 2.06283 A72 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06282 A73 0.85177 -0.00001 0.00000 -0.00009 -0.00009 0.85167 A74 0.85946 -0.00001 0.00000 -0.00013 -0.00013 0.85933 A75 2.28795 -0.00001 0.00000 -0.00030 -0.00030 2.28765 A76 0.76081 -0.00001 0.00000 -0.00003 -0.00003 0.76079 A77 2.22208 0.00000 0.00000 0.00024 0.00024 2.22232 A78 1.51963 0.00000 0.00000 0.00031 0.00031 1.51994 A79 1.43580 0.00001 0.00000 -0.00030 -0.00030 1.43550 A80 1.49346 0.00000 0.00000 -0.00058 -0.00058 1.49288 A81 2.14081 0.00000 0.00000 0.00003 0.00003 2.14084 A82 2.07704 0.00001 0.00000 -0.00003 -0.00003 2.07701 A83 2.07496 -0.00001 0.00000 -0.00014 -0.00014 2.07482 A84 1.98648 0.00000 0.00000 0.00002 0.00002 1.98650 D1 -3.10253 0.00000 0.00000 -0.00021 -0.00021 -3.10273 D2 -0.31528 0.00000 0.00000 -0.00037 -0.00037 -0.31565 D3 -2.33906 0.00000 0.00000 -0.00059 -0.00059 -2.33965 D4 -1.98316 0.00000 0.00000 -0.00085 -0.00085 -1.98401 D5 0.62547 0.00001 0.00000 -0.00046 -0.00046 0.62501 D6 -2.87047 0.00000 0.00000 -0.00062 -0.00062 -2.87109 D7 1.38894 0.00001 0.00000 -0.00084 -0.00084 1.38810 D8 1.74484 0.00001 0.00000 -0.00111 -0.00111 1.74373 D9 -1.17392 0.00000 0.00000 -0.00108 -0.00108 -1.17499 D10 1.61333 0.00000 0.00000 -0.00124 -0.00124 1.61210 D11 -0.41044 0.00001 0.00000 -0.00146 -0.00146 -0.41191 D12 -0.05454 0.00000 0.00000 -0.00172 -0.00172 -0.05627 D13 2.54952 0.00000 0.00000 0.00039 0.00039 2.54991 D14 3.00849 0.00000 0.00000 0.00029 0.00029 3.00877 D15 2.15444 0.00000 0.00000 0.00127 0.00127 2.15572 D16 -1.98465 0.00000 0.00000 0.00115 0.00115 -1.98350 D17 3.10025 0.00001 0.00000 -0.00114 -0.00114 3.09911 D18 -2.72397 0.00000 0.00000 -0.00124 -0.00124 -2.72521 D19 2.70517 0.00001 0.00000 -0.00025 -0.00025 2.70492 D20 -1.43392 0.00000 0.00000 -0.00038 -0.00038 -1.43430 D21 2.07190 0.00000 0.00000 -0.00112 -0.00112 2.07078 D22 2.53087 0.00000 0.00000 -0.00122 -0.00122 2.52965 D23 1.67682 0.00000 0.00000 -0.00023 -0.00023 1.67659 D24 -2.46227 0.00000 0.00000 -0.00036 -0.00036 -2.46263 D25 2.02851 0.00001 0.00000 0.00104 0.00104 2.02955 D26 3.10312 -0.00001 0.00000 -0.00053 -0.00053 3.10259 D27 -0.62424 -0.00001 0.00000 -0.00087 -0.00087 -0.62511 D28 1.17580 -0.00001 0.00000 -0.00123 -0.00123 1.17456 D29 0.31585 0.00000 0.00000 -0.00035 -0.00035 0.31550 D30 2.87168 0.00000 0.00000 -0.00069 -0.00069 2.87099 D31 -1.61147 0.00000 0.00000 -0.00106 -0.00106 -1.61253 D32 2.34031 -0.00001 0.00000 -0.00090 -0.00090 2.33940 D33 -1.38705 -0.00001 0.00000 -0.00124 -0.00124 -1.38829 D34 0.41298 -0.00001 0.00000 -0.00161 -0.00161 0.41138 D35 1.98482 -0.00001 0.00000 -0.00115 -0.00115 1.98367 D36 -1.74254 -0.00001 0.00000 -0.00149 -0.00149 -1.74403 D37 0.05750 -0.00001 0.00000 -0.00186 -0.00186 0.05564 D38 2.70520 0.00000 0.00000 -0.00027 -0.00027 2.70493 D39 1.67687 0.00000 0.00000 -0.00026 -0.00026 1.67660 D40 2.15446 0.00001 0.00000 0.00127 0.00127 2.15572 D41 -1.43390 0.00000 0.00000 -0.00038 -0.00038 -1.43429 D42 -2.46224 0.00000 0.00000 -0.00038 -0.00038 -2.46261 D43 -1.98464 0.00000 0.00000 0.00115 0.00115 -1.98350 D44 3.10028 0.00000 0.00000 -0.00116 -0.00116 3.09912 D45 2.07195 0.00000 0.00000 -0.00115 -0.00115 2.07080 D46 2.54954 0.00000 0.00000 0.00038 0.00038 2.54991 D47 -2.72394 0.00000 0.00000 -0.00125 -0.00125 -2.72520 D48 2.53091 0.00000 0.00000 -0.00125 -0.00125 2.52966 D49 3.00850 0.00000 0.00000 0.00028 0.00028 3.00878 D50 0.90350 0.00000 0.00000 -0.00085 -0.00085 0.90264 D51 -2.41964 0.00000 0.00000 0.00002 0.00002 -2.41961 D52 2.41950 0.00000 0.00000 0.00012 0.00012 2.41962 D53 3.14053 0.00000 0.00000 0.00125 0.00125 -3.14140 D54 -1.69667 -0.00001 0.00000 -0.00117 -0.00117 -1.69784 D55 -3.14072 0.00000 0.00000 -0.00107 -0.00107 3.14140 D56 -2.41969 0.00000 0.00000 0.00006 0.00006 -2.41963 D57 -3.14069 0.00000 0.00000 -0.00108 -0.00108 3.14141 D58 1.69845 0.00000 0.00000 -0.00098 -0.00098 1.69746 D59 2.41947 0.00000 0.00000 0.00015 0.00014 2.41962 D60 -2.70463 0.00000 0.00000 -0.00043 -0.00043 -2.70506 D61 -1.67636 -0.00001 0.00000 -0.00035 -0.00035 -1.67671 D62 -2.15657 -0.00001 0.00000 0.00126 0.00126 -2.15530 D63 1.43452 0.00000 0.00000 -0.00035 -0.00035 1.43416 D64 2.46279 0.00000 0.00000 -0.00028 -0.00028 2.46251 D65 1.98258 0.00000 0.00000 0.00133 0.00133 1.98392 D66 -3.09825 0.00000 0.00000 -0.00128 -0.00128 -3.09953 D67 -2.06998 0.00000 0.00000 -0.00120 -0.00120 -2.07118 D68 -2.55018 0.00000 0.00000 0.00041 0.00041 -2.54977 D69 2.72612 0.00000 0.00000 -0.00138 -0.00138 2.72475 D70 -2.52879 0.00000 0.00000 -0.00130 -0.00130 -2.53009 D71 -3.00899 0.00000 0.00000 0.00031 0.00031 -3.00868 D72 -2.55022 0.00000 0.00000 0.00044 0.00044 -2.54978 D73 -3.00901 0.00000 0.00000 0.00033 0.00033 -3.00868 D74 -2.15661 0.00000 0.00000 0.00130 0.00130 -2.15531 D75 1.98252 0.00000 0.00000 0.00139 0.00139 1.98391 D76 -3.09824 0.00000 0.00000 -0.00128 -0.00128 -3.09952 D77 2.72615 -0.00001 0.00000 -0.00140 -0.00140 2.72476 D78 -2.70463 -0.00001 0.00000 -0.00043 -0.00043 -2.70506 D79 1.43449 0.00000 0.00000 -0.00033 -0.00033 1.43416 D80 -2.06997 0.00000 0.00000 -0.00121 -0.00121 -2.07118 D81 -2.52876 -0.00001 0.00000 -0.00132 -0.00132 -2.53008 D82 -1.67636 -0.00001 0.00000 -0.00035 -0.00035 -1.67671 D83 2.46277 0.00000 0.00000 -0.00026 -0.00026 2.46251 D84 2.03014 0.00000 0.00000 -0.00097 -0.00097 2.02917 D85 0.90220 0.00000 0.00000 0.00080 0.00080 0.90301 D86 -0.41046 0.00001 0.00000 -0.00145 -0.00145 -0.41191 D87 -0.05456 0.00000 0.00000 -0.00171 -0.00171 -0.05627 D88 -1.17388 0.00000 0.00000 -0.00111 -0.00111 -1.17499 D89 1.61333 0.00000 0.00000 -0.00124 -0.00124 1.61209 D90 -2.33914 0.00000 0.00000 -0.00053 -0.00053 -2.33967 D91 -1.98325 0.00000 0.00000 -0.00078 -0.00078 -1.98403 D92 -3.10256 0.00000 0.00000 -0.00018 -0.00018 -3.10275 D93 -0.31535 0.00000 0.00000 -0.00032 -0.00032 -0.31567 D94 1.38901 0.00001 0.00000 -0.00090 -0.00090 1.38812 D95 1.74491 0.00001 0.00000 -0.00116 -0.00116 1.74375 D96 0.62560 0.00000 0.00000 -0.00056 -0.00056 0.62504 D97 -2.87038 0.00000 0.00000 -0.00069 -0.00069 -2.87107 D98 0.41302 -0.00001 0.00000 -0.00163 -0.00163 0.41139 D99 2.34040 -0.00001 0.00000 -0.00097 -0.00097 2.33942 D100 -1.38705 -0.00001 0.00000 -0.00124 -0.00124 -1.38829 D101 0.05756 -0.00001 0.00000 -0.00190 -0.00190 0.05566 D102 1.98494 -0.00001 0.00000 -0.00124 -0.00124 1.98369 D103 -1.74251 -0.00001 0.00000 -0.00151 -0.00151 -1.74402 D104 1.17577 -0.00001 0.00000 -0.00121 -0.00121 1.17456 D105 3.10315 -0.00001 0.00000 -0.00055 -0.00055 3.10260 D106 -0.62430 0.00000 0.00000 -0.00082 -0.00082 -0.62512 D107 -1.61146 0.00000 0.00000 -0.00106 -0.00106 -1.61252 D108 0.31592 -0.00001 0.00000 -0.00040 -0.00040 0.31552 D109 2.87165 0.00000 0.00000 -0.00067 -0.00067 2.87099 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002365 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-1.281504D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144156 0.901837 -0.260965 2 1 0 -0.330157 1.881769 0.142654 3 1 0 -0.332544 0.824166 -1.315704 4 6 0 -0.361206 -0.210230 0.542987 5 6 0 -0.087351 -1.487159 0.069149 6 1 0 -0.418415 -0.064517 1.607389 7 1 0 -0.229920 -2.328557 0.724505 8 1 0 -0.272423 -1.707204 -0.965902 9 6 0 1.871651 0.931653 -0.392358 10 1 0 2.014325 1.773198 -1.047502 11 1 0 2.056679 1.151440 0.642757 12 6 0 2.145556 -0.345215 -0.866425 13 6 0 1.928538 -1.457391 -0.062662 14 1 0 2.202761 -0.490758 -1.930849 15 1 0 2.114459 -2.437239 -0.466519 16 1 0 2.116999 -1.379975 0.992090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074242 1.801482 0.000000 4 C 1.389295 2.130186 2.127328 0.000000 5 C 2.412365 3.378466 2.705579 1.389268 0.000000 6 H 2.121274 2.437472 3.056403 1.075852 2.121248 7 H 3.378454 4.251523 3.756679 2.130139 1.075996 8 H 2.705639 3.756722 2.556131 2.127336 1.074245 9 C 2.020304 2.457013 2.392194 2.676643 3.146637 10 H 2.457021 2.631512 2.545660 3.479481 4.036568 11 H 2.392214 2.545677 3.106616 2.776737 3.447911 12 C 2.676658 3.479490 2.776739 2.878978 2.676790 13 C 3.146640 4.036564 3.447913 2.676780 2.020413 14 H 3.199352 4.042768 2.921506 3.573862 3.199597 15 H 4.036461 5.000107 4.164816 3.479596 2.457144 16 H 3.448134 4.165223 4.022984 2.776958 2.392167 6 7 8 9 10 6 H 0.000000 7 H 2.437394 0.000000 8 H 3.056396 1.801488 0.000000 9 C 3.199334 4.036453 3.448125 0.000000 10 H 4.042755 5.000104 4.165222 1.075997 0.000000 11 H 2.921499 4.164805 4.022977 1.074246 1.801486 12 C 3.573861 3.479596 2.776964 1.389300 2.130184 13 C 3.199586 2.457133 2.392170 2.412357 3.378458 14 H 4.423954 4.043061 2.921882 2.121283 2.437480 15 H 4.043062 2.631818 2.545493 3.378444 4.251511 16 H 2.921873 2.545474 3.106468 2.705644 3.756724 11 12 13 14 15 11 H 0.000000 12 C 2.127323 0.000000 13 C 2.705556 1.389269 0.000000 14 H 3.056403 1.075851 2.121250 0.000000 15 H 3.756654 2.130130 1.075997 2.437385 0.000000 16 H 2.556116 2.127350 1.074249 3.056409 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976976 1.206152 0.256867 2 1 0 1.300763 2.125782 -0.198341 3 1 0 0.822707 1.277917 1.317550 4 6 0 1.412455 0.000005 -0.277651 5 6 0 0.977030 -1.206213 0.256681 6 1 0 1.804275 0.000084 -1.279615 7 1 0 1.300761 -2.125741 -0.198768 8 1 0 0.822835 -1.278215 1.317361 9 6 0 -0.976919 1.206187 -0.256868 10 1 0 -1.300680 2.125830 0.198329 11 1 0 -0.822669 1.277926 -1.317559 12 6 0 -1.412462 0.000061 0.277655 13 6 0 -0.977075 -1.206170 -0.256681 14 1 0 -1.804283 0.000153 1.279619 15 1 0 -1.300860 -2.125681 0.198765 16 1 0 -0.822878 -1.278190 -1.317363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906409 4.0339474 2.4717308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7611702318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322473 A.U. after 9 cycles Convg = 0.3950D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014709 -0.000000500 0.000008579 2 1 -0.000002388 -0.000003675 -0.000000753 3 1 -0.000004165 -0.000001536 0.000002391 4 6 -0.000001703 -0.000008284 -0.000011258 5 6 -0.000020249 0.000007372 0.000001812 6 1 -0.000000866 0.000000955 -0.000001774 7 1 0.000001949 -0.000000447 -0.000003719 8 1 -0.000002830 0.000005414 0.000004233 9 6 -0.000008683 -0.000006359 -0.000008272 10 1 0.000001627 -0.000001681 0.000001724 11 1 0.000001866 -0.000001084 -0.000004047 12 6 -0.000002135 -0.000001219 0.000018431 13 6 0.000022876 0.000003966 -0.000004146 14 1 0.000000998 0.000001576 0.000001379 15 1 -0.000003427 -0.000000309 0.000004416 16 1 0.000002421 0.000005813 -0.000008998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022876 RMS 0.000007000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007342 RMS 0.000001746 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02908 0.00159 0.00579 0.00624 0.00740 Eigenvalues --- 0.00816 0.00962 0.01042 0.01200 0.01226 Eigenvalues --- 0.01238 0.01308 0.01406 0.01458 0.01584 Eigenvalues --- 0.01649 0.01751 0.01992 0.02180 0.02550 Eigenvalues --- 0.03074 0.03378 0.03585 0.04484 0.05691 Eigenvalues --- 0.06019 0.06231 0.08081 0.18352 0.21372 Eigenvalues --- 0.23781 0.25705 0.26030 0.26214 0.27692 Eigenvalues --- 0.28245 0.30493 0.30677 0.31741 0.32772 Eigenvalues --- 0.39036 0.39069 Eigenvectors required to have negative eigenvalues: R21 R4 R5 R8 R24 1 0.30910 -0.30194 -0.19110 -0.18922 0.18209 R22 R26 R23 D29 D108 1 0.18131 0.15508 0.15139 -0.12459 -0.12417 RFO step: Lambda0=3.716230693D-09 Lambda=-1.24516050D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008856 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R3 2.62539 0.00000 0.00000 -0.00006 -0.00006 2.62533 R4 3.81782 0.00000 0.00000 0.00023 0.00023 3.81806 R5 4.64310 0.00000 0.00000 0.00019 0.00019 4.64329 R6 4.52063 0.00000 0.00000 0.00003 0.00003 4.52066 R7 5.05815 0.00000 0.00000 0.00018 0.00018 5.05833 R8 4.64308 0.00000 0.00000 0.00021 0.00021 4.64329 R9 4.52059 0.00000 0.00000 0.00008 0.00008 4.52068 R10 5.24728 0.00000 0.00000 0.00024 0.00024 5.24752 R11 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 5.05812 0.00000 0.00000 0.00023 0.00023 5.05835 R14 5.24727 0.00000 0.00000 0.00025 0.00025 5.24753 R15 5.44048 0.00000 0.00000 0.00005 0.00005 5.44053 R16 5.05838 0.00000 0.00000 -0.00005 -0.00005 5.05833 R17 5.24769 0.00000 0.00000 -0.00016 -0.00016 5.24753 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R20 5.05840 0.00000 0.00000 -0.00008 -0.00008 5.05832 R21 3.81803 0.00001 0.00000 0.00000 0.00000 3.81802 R22 4.64333 0.00000 0.00000 -0.00004 -0.00004 4.64329 R23 4.52054 0.00000 0.00000 0.00015 0.00015 4.52069 R24 4.64331 0.00000 0.00000 -0.00001 -0.00001 4.64330 R25 5.24770 0.00000 0.00000 -0.00019 -0.00019 5.24751 R26 4.52055 0.00000 0.00000 0.00014 0.00014 4.52068 R27 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R28 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R29 2.62540 -0.00001 0.00000 -0.00007 -0.00007 2.62533 R30 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R33 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 A1 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A2 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A3 1.51974 0.00000 0.00000 0.00007 0.00007 1.51981 A4 1.49302 0.00000 0.00000 -0.00006 -0.00006 1.49296 A5 2.28766 0.00000 0.00000 -0.00004 -0.00004 2.28763 A6 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07475 A7 1.43578 0.00000 0.00000 -0.00011 -0.00011 1.43567 A8 2.14100 0.00000 0.00000 -0.00009 -0.00009 2.14091 A9 2.22228 0.00000 0.00000 0.00001 0.00001 2.22229 A10 0.76080 0.00000 0.00000 -0.00002 -0.00002 0.76078 A11 0.85173 0.00000 0.00000 -0.00004 -0.00004 0.85169 A12 0.85934 0.00000 0.00000 -0.00003 -0.00003 0.85931 A13 2.10315 0.00000 0.00000 0.00000 0.00000 2.10315 A14 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A15 1.67938 0.00000 0.00000 0.00005 0.00005 1.67943 A16 1.86642 0.00000 0.00000 -0.00003 -0.00003 1.86639 A17 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 A18 1.67950 0.00000 0.00000 -0.00007 -0.00007 1.67943 A19 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A20 1.90954 0.00000 0.00000 0.00009 0.00009 1.90963 A21 1.51510 0.00000 0.00000 0.00011 0.00011 1.51521 A22 2.13766 0.00000 0.00000 0.00001 0.00001 2.13767 A23 1.90969 0.00000 0.00000 -0.00006 -0.00006 1.90963 A24 1.51527 0.00000 0.00000 -0.00006 -0.00006 1.51521 A25 0.93492 0.00000 0.00000 -0.00002 -0.00002 0.93489 A26 1.03766 0.00000 0.00000 -0.00006 -0.00006 1.03760 A27 0.77044 0.00000 0.00000 -0.00003 -0.00003 0.77041 A28 1.03764 0.00000 0.00000 -0.00002 -0.00002 1.03762 A29 0.95656 0.00000 0.00000 -0.00005 -0.00005 0.95651 A30 0.77042 0.00000 0.00000 -0.00002 -0.00002 0.77040 A31 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A32 2.07480 0.00000 0.00000 -0.00008 -0.00008 2.07472 A33 2.22231 0.00000 0.00000 -0.00002 -0.00002 2.22229 A34 1.98651 0.00000 0.00000 0.00001 0.00001 1.98652 A35 2.28763 0.00000 0.00000 0.00002 0.00002 2.28765 A36 1.51993 0.00000 0.00000 -0.00011 -0.00011 1.51982 A37 1.49286 0.00000 0.00000 0.00014 0.00014 1.49300 A38 1.43551 0.00000 0.00000 0.00020 0.00020 1.43571 A39 2.14085 0.00000 0.00000 0.00008 0.00008 2.14093 A40 0.85166 0.00000 0.00000 0.00003 0.00003 0.85169 A41 0.85933 0.00000 0.00000 -0.00004 -0.00004 0.85929 A42 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A43 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76077 A44 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A45 1.51974 0.00000 0.00000 0.00006 0.00006 1.51980 A46 1.43580 0.00000 0.00000 -0.00015 -0.00015 1.43566 A47 2.22229 0.00000 0.00000 -0.00002 -0.00002 2.22228 A48 0.85935 0.00000 0.00000 -0.00005 -0.00005 0.85930 A49 1.49302 0.00000 0.00000 -0.00007 -0.00007 1.49296 A50 2.14102 0.00000 0.00000 -0.00012 -0.00012 2.14090 A51 2.28768 0.00000 0.00000 -0.00006 -0.00006 2.28762 A52 1.98650 0.00000 0.00000 0.00000 0.00000 1.98651 A53 2.07705 0.00000 0.00000 0.00002 0.00002 2.07708 A54 2.07474 0.00000 0.00000 0.00003 0.00003 2.07476 A55 0.93492 0.00000 0.00000 -0.00002 -0.00002 0.93490 A56 1.03765 0.00000 0.00000 -0.00005 -0.00005 1.03761 A57 1.67949 0.00000 0.00000 -0.00006 -0.00006 1.67943 A58 1.90955 0.00000 0.00000 0.00008 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0.00000 -0.00004 -0.00004 2.22228 A78 1.51994 0.00000 0.00000 -0.00013 -0.00013 1.51981 A79 1.43550 0.00000 0.00000 0.00021 0.00021 1.43571 A80 1.49288 0.00000 0.00000 0.00011 0.00011 1.49299 A81 2.14084 0.00000 0.00000 0.00010 0.00010 2.14094 A82 2.07701 0.00000 0.00000 0.00007 0.00007 2.07708 A83 2.07482 0.00000 0.00000 -0.00011 -0.00011 2.07471 A84 1.98650 0.00000 0.00000 0.00002 0.00002 1.98652 D1 -3.10273 0.00000 0.00000 0.00007 0.00007 -3.10266 D2 -0.31565 0.00000 0.00000 0.00009 0.00009 -0.31555 D3 -2.33965 0.00000 0.00000 0.00013 0.00013 -2.33952 D4 -1.98401 0.00000 0.00000 0.00018 0.00018 -1.98383 D5 0.62501 0.00000 0.00000 0.00004 0.00004 0.62505 D6 -2.87109 0.00000 0.00000 0.00006 0.00006 -2.87103 D7 1.38810 0.00000 0.00000 0.00010 0.00010 1.38819 D8 1.74373 0.00000 0.00000 0.00015 0.00015 1.74388 D9 -1.17499 0.00000 0.00000 0.00020 0.00020 -1.17479 D10 1.61210 0.00000 0.00000 0.00022 0.00022 1.61232 D11 -0.41191 0.00000 0.00000 0.00026 0.00026 -0.41164 D12 -0.05627 0.00000 0.00000 0.00031 0.00031 -0.05595 D13 2.54991 0.00000 0.00000 -0.00002 -0.00002 2.54989 D14 3.00877 0.00000 0.00000 0.00001 0.00001 3.00878 D15 2.15572 0.00000 0.00000 -0.00016 -0.00016 2.15555 D16 -1.98350 0.00000 0.00000 -0.00017 -0.00017 -1.98367 D17 3.09911 0.00000 0.00000 0.00020 0.00020 3.09932 D18 -2.72521 0.00000 0.00000 0.00023 0.00023 -2.72497 D19 2.70492 0.00000 0.00000 0.00006 0.00006 2.70498 D20 -1.43430 0.00000 0.00000 0.00006 0.00006 -1.43424 D21 2.07078 0.00000 0.00000 0.00020 0.00020 2.07098 D22 2.52965 0.00000 0.00000 0.00023 0.00023 2.52988 D23 1.67659 0.00000 0.00000 0.00006 0.00006 1.67665 D24 -2.46263 0.00000 0.00000 0.00006 0.00006 -2.46257 D25 2.02955 0.00000 0.00000 -0.00016 -0.00016 2.02939 D26 3.10259 0.00000 0.00000 0.00011 0.00011 3.10270 D27 -0.62511 0.00000 0.00000 0.00005 0.00005 -0.62506 D28 1.17456 0.00000 0.00000 0.00024 0.00024 1.17480 D29 0.31550 0.00000 0.00000 0.00009 0.00009 0.31559 D30 2.87099 0.00000 0.00000 0.00003 0.00003 2.87102 D31 -1.61253 0.00000 0.00000 0.00022 0.00022 -1.61230 D32 2.33940 0.00000 0.00000 0.00014 0.00014 2.33955 D33 -1.38829 0.00000 0.00000 0.00008 0.00008 -1.38821 D34 0.41138 0.00000 0.00000 0.00028 0.00028 0.41166 D35 1.98367 0.00000 0.00000 0.00020 0.00020 1.98387 D36 -1.74403 0.00000 0.00000 0.00014 0.00014 -1.74389 D37 0.05564 0.00000 0.00000 0.00034 0.00034 0.05598 D38 2.70493 0.00000 0.00000 0.00005 0.00005 2.70498 D39 1.67660 0.00000 0.00000 0.00004 0.00004 1.67664 D40 2.15572 0.00000 0.00000 -0.00017 -0.00017 2.15555 D41 -1.43429 0.00000 0.00000 0.00005 0.00005 -1.43424 D42 -2.46261 0.00000 0.00000 0.00004 0.00004 -2.46257 D43 -1.98350 0.00000 0.00000 -0.00017 -0.00017 -1.98367 D44 3.09912 0.00000 0.00000 0.00019 0.00019 3.09931 D45 2.07080 0.00000 0.00000 0.00018 0.00018 2.07098 D46 2.54991 0.00000 0.00000 -0.00003 -0.00003 2.54988 D47 -2.72520 0.00000 0.00000 0.00022 0.00022 -2.72497 D48 2.52966 0.00000 0.00000 0.00021 0.00021 2.52987 D49 3.00878 0.00000 0.00000 0.00000 0.00000 3.00878 D50 0.90264 0.00000 0.00000 0.00019 0.00019 0.90284 D51 -2.41961 0.00000 0.00000 -0.00003 -0.00003 -2.41964 D52 2.41962 0.00000 0.00000 0.00002 0.00002 2.41965 D53 -3.14140 0.00000 0.00000 -0.00020 -0.00020 3.14158 D54 -1.69784 0.00000 0.00000 0.00016 0.00016 -1.69768 D55 3.14140 0.00000 0.00000 0.00021 0.00021 -3.14157 D56 -2.41963 0.00000 0.00000 -0.00001 -0.00001 -2.41964 D57 3.14141 0.00000 0.00000 0.00020 0.00020 -3.14158 D58 1.69746 0.00000 0.00000 0.00025 0.00025 1.69771 D59 2.41962 0.00000 0.00000 0.00003 0.00003 2.41965 D60 -2.70506 0.00000 0.00000 0.00009 0.00009 -2.70497 D61 -1.67671 0.00000 0.00000 0.00008 0.00008 -1.67663 D62 -2.15530 0.00000 0.00000 -0.00027 -0.00027 -2.15557 D63 1.43416 0.00000 0.00000 0.00008 0.00008 1.43424 D64 2.46251 0.00000 0.00000 0.00007 0.00007 2.46258 D65 1.98392 0.00000 0.00000 -0.00027 -0.00027 1.98364 D66 -3.09953 0.00000 0.00000 0.00023 0.00023 -3.09930 D67 -2.07118 0.00000 0.00000 0.00021 0.00021 -2.07097 D68 -2.54977 0.00000 0.00000 -0.00013 -0.00013 -2.54990 D69 2.72475 0.00000 0.00000 0.00025 0.00025 2.72500 D70 -2.53009 0.00000 0.00000 0.00024 0.00024 -2.52985 D71 -3.00868 0.00000 0.00000 -0.00011 -0.00011 -3.00879 D72 -2.54978 0.00000 0.00000 -0.00012 -0.00012 -2.54990 D73 -3.00868 0.00000 0.00000 -0.00011 -0.00011 -3.00879 D74 -2.15531 0.00000 0.00000 -0.00025 -0.00025 -2.15556 D75 1.98391 0.00000 0.00000 -0.00026 -0.00026 1.98365 D76 -3.09952 0.00000 0.00000 0.00022 0.00022 -3.09930 D77 2.72476 0.00000 0.00000 0.00024 0.00024 2.72499 D78 -2.70506 0.00000 0.00000 0.00009 0.00009 -2.70497 D79 1.43416 0.00000 0.00000 0.00009 0.00009 1.43425 D80 -2.07118 0.00000 0.00000 0.00021 0.00021 -2.07097 D81 -2.53008 0.00000 0.00000 0.00022 0.00022 -2.52986 D82 -1.67671 0.00000 0.00000 0.00008 0.00008 -1.67663 D83 2.46251 0.00000 0.00000 0.00007 0.00007 2.46258 D84 2.02917 0.00000 0.00000 0.00025 0.00025 2.02943 D85 0.90301 0.00000 0.00000 -0.00021 -0.00021 0.90280 D86 -0.41191 0.00000 0.00000 0.00027 0.00027 -0.41164 D87 -0.05627 0.00000 0.00000 0.00032 0.00032 -0.05595 D88 -1.17499 0.00000 0.00000 0.00019 0.00019 -1.17480 D89 1.61209 0.00000 0.00000 0.00023 0.00023 1.61232 D90 -2.33967 0.00000 0.00000 0.00016 0.00016 -2.33951 D91 -1.98403 0.00000 0.00000 0.00022 0.00022 -1.98382 D92 -3.10275 0.00000 0.00000 0.00009 0.00009 -3.10266 D93 -0.31567 0.00000 0.00000 0.00012 0.00012 -0.31555 D94 1.38812 0.00000 0.00000 0.00006 0.00006 1.38818 D95 1.74375 0.00000 0.00000 0.00012 0.00012 1.74387 D96 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D97 -2.87107 0.00000 0.00000 0.00002 0.00002 -2.87104 D98 0.41139 0.00000 0.00000 0.00027 0.00027 0.41165 D99 2.33942 0.00000 0.00000 0.00012 0.00012 2.33954 D100 -1.38829 0.00000 0.00000 0.00008 0.00008 -1.38821 D101 0.05566 0.00000 0.00000 0.00032 0.00032 0.05597 D102 1.98369 0.00000 0.00000 0.00016 0.00016 1.98386 D103 -1.74402 0.00000 0.00000 0.00013 0.00013 -1.74389 D104 1.17456 0.00000 0.00000 0.00025 0.00025 1.17481 D105 3.10260 0.00000 0.00000 0.00010 0.00010 3.10269 D106 -0.62512 0.00000 0.00000 0.00007 0.00007 -0.62505 D107 -1.61252 0.00000 0.00000 0.00022 0.00022 -1.61230 D108 0.31552 0.00000 0.00000 0.00006 0.00006 0.31558 D109 2.87099 0.00000 0.00000 0.00003 0.00003 2.87102 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-4.367580D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(1,10) 2.457 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3922 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.457 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3922 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7767 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6766 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,16) 2.777 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0204 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4571 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3922 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R25 R(8,12) 2.777 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3922 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8181 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0069 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0744 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5438 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0735 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8747 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2642 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.67 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3272 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5906 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.8007 -DE/DX = 0.0 ! ! A12 A(11,1,12) 49.2366 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.5016 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.191 -DE/DX = 0.0 ! ! A15 A(1,4,13) 96.2216 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.9382 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1908 -DE/DX = 0.0 ! ! A18 A(5,4,9) 96.2282 -DE/DX = 0.0 ! ! A19 A(5,4,11) 106.9381 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4088 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8091 -DE/DX = 0.0 ! ! A22 A(6,4,12) 122.4792 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.4171 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.8186 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5669 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4534 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.143 -DE/DX = 0.0 ! ! A28 A(11,4,13) 59.4525 -DE/DX = 0.0 ! ! A29 A(11,4,16) 54.8071 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.142 -DE/DX = 0.0 ! ! A31 A(4,5,7) 119.005 -DE/DX = 0.0 ! ! A32 A(4,5,8) 118.8775 -DE/DX = 0.0 ! ! A33 A(4,5,15) 127.3287 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8186 -DE/DX = 0.0 ! ! A35 A(7,5,12) 131.0716 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0855 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5347 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2486 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6614 -DE/DX = 0.0 ! ! A40 A(12,5,15) 48.7967 -DE/DX = 0.0 ! ! A41 A(12,5,16) 49.2359 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5898 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5907 -DE/DX = 0.0 ! ! A44 A(2,9,4) 48.801 -DE/DX = 0.0 ! ! A45 A(2,9,10) 87.0748 -DE/DX = 0.0 ! ! A46 A(2,9,11) 82.2655 -DE/DX = 0.0 ! ! A47 A(2,9,12) 127.3281 -DE/DX = 0.0 ! ! A48 A(3,9,4) 49.2371 -DE/DX = 0.0 ! ! A49 A(3,9,10) 85.5439 -DE/DX = 0.0 ! ! A50 A(3,9,11) 122.6714 -DE/DX = 0.0 ! ! A51 A(4,9,10) 131.0742 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8183 -DE/DX = 0.0 ! ! A53 A(10,9,12) 119.0065 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8736 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5668 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.453 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2276 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.4091 -DE/DX = 0.0 ! ! A59 A(3,12,4) 44.1431 -DE/DX = 0.0 ! ! A60 A(3,12,5) 59.4529 -DE/DX = 0.0 ! ! A61 A(3,12,8) 54.8074 -DE/DX = 0.0 ! ! A62 A(3,12,13) 106.9381 -DE/DX = 0.0 ! ! A63 A(3,12,14) 86.8094 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1417 -DE/DX = 0.0 ! ! A65 A(4,12,14) 122.4792 -DE/DX = 0.0 ! ! A66 A(5,12,9) 96.2209 -DE/DX = 0.0 ! ! A67 A(5,12,14) 109.4171 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.9373 -DE/DX = 0.0 ! ! A69 A(8,12,14) 86.8188 -DE/DX = 0.0 ! ! A70 A(9,12,13) 120.5006 -DE/DX = 0.0 ! ! A71 A(9,12,14) 118.1915 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.191 -DE/DX = 0.0 ! ! A73 A(4,13,7) 48.7972 -DE/DX = 0.0 ! ! A74 A(4,13,8) 49.2357 -DE/DX = 0.0 ! ! A75 A(4,13,15) 131.0725 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5899 -DE/DX = 0.0 ! ! A77 A(7,13,12) 127.3295 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0861 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2481 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5357 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.661 -DE/DX = 0.0 ! ! A82 A(12,13,15) 119.004 -DE/DX = 0.0 ! ! A83 A(12,13,16) 118.8785 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8181 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0852 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.052 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.6755 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8104 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.5012 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.532 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.9085 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.322 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.3664 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.6004 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.2239 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.099 -DE/DX = 0.0 ! ! D14 D(2,1,12,8) 172.3901 -DE/DX = 0.0 ! ! D15 D(2,1,12,13) 123.5134 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) -113.6464 -DE/DX = 0.0 ! ! D17 D(10,1,12,5) 177.5661 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -156.1428 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 154.9805 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -82.1793 -DE/DX = 0.0 ! ! D21 D(11,1,12,5) 118.6472 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 144.9383 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 96.0616 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -141.0982 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 116.2849 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) 177.7652 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) -35.8159 -DE/DX = 0.0 ! ! D28 D(1,4,5,15) 67.2974 -DE/DX = 0.0 ! ! D29 D(6,4,5,7) 18.0768 -DE/DX = 0.0 ! ! D30 D(6,4,5,8) 164.4956 -DE/DX = 0.0 ! ! D31 D(6,4,5,15) -92.3911 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 134.038 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -79.5432 -DE/DX = 0.0 ! ! D34 D(9,4,5,15) 23.5701 -DE/DX = 0.0 ! ! D35 D(11,4,5,7) 113.6557 -DE/DX = 0.0 ! ! D36 D(11,4,5,8) -99.9254 -DE/DX = 0.0 ! ! D37 D(11,4,5,15) 3.1878 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 154.9811 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 96.0624 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) 123.5139 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -82.1787 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -141.0974 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -113.6459 -DE/DX = 0.0 ! ! D44 D(13,4,9,2) 177.5665 -DE/DX = 0.0 ! ! D45 D(13,4,9,3) 118.6478 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 146.0993 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -156.1423 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 144.939 -DE/DX = 0.0 ! ! D49 D(16,4,9,10) 172.3905 -DE/DX = 0.0 ! ! D50 D(9,4,11,1) 51.7176 -DE/DX = 0.0 ! ! D51 D(6,4,12,3) -138.6336 -DE/DX = 0.0 ! ! D52 D(6,4,12,8) 138.6343 -DE/DX = 0.0 ! ! D53 D(6,4,12,14) 180.0108 -DE/DX = 0.0 ! ! D54 D(11,4,12,3) -97.279 -DE/DX = 0.0 ! ! D55 D(11,4,12,8) -180.0111 -DE/DX = 0.0 ! ! D56 D(11,4,12,14) -138.6346 -DE/DX = 0.0 ! ! D57 D(16,4,12,3) -180.0104 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) 97.2575 -DE/DX = 0.0 ! ! D59 D(16,4,12,14) 138.634 -DE/DX = 0.0 ! ! D60 D(1,4,13,7) -154.9886 -DE/DX = 0.0 ! ! D61 D(1,4,13,8) -96.0685 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) -123.4899 -DE/DX = 0.0 ! ! D63 D(6,4,13,7) 82.1714 -DE/DX = 0.0 ! ! D64 D(6,4,13,8) 141.0914 -DE/DX = 0.0 ! ! D65 D(6,4,13,15) 113.6701 -DE/DX = 0.0 ! ! D66 D(9,4,13,7) -177.5899 -DE/DX = 0.0 ! ! D67 D(9,4,13,8) -118.6699 -DE/DX = 0.0 ! ! D68 D(9,4,13,15) -146.0912 -DE/DX = 0.0 ! ! D69 D(11,4,13,7) 156.1165 -DE/DX = 0.0 ! ! D70 D(11,4,13,8) -144.9634 -DE/DX = 0.0 ! ! D71 D(11,4,13,15) -172.3848 -DE/DX = 0.0 ! ! D72 D(7,5,12,1) -146.0916 -DE/DX = 0.0 ! ! D73 D(7,5,12,3) -172.3848 -DE/DX = 0.0 ! ! D74 D(7,5,12,9) -123.4901 -DE/DX = 0.0 ! ! D75 D(7,5,12,14) 113.6695 -DE/DX = 0.0 ! ! D76 D(15,5,12,1) -177.5897 -DE/DX = 0.0 ! ! D77 D(15,5,12,3) 156.1171 -DE/DX = 0.0 ! ! D78 D(15,5,12,9) -154.9882 -DE/DX = 0.0 ! ! D79 D(15,5,12,14) 82.1714 -DE/DX = 0.0 ! ! D80 D(16,5,12,1) -118.6697 -DE/DX = 0.0 ! ! D81 D(16,5,12,3) -144.9629 -DE/DX = 0.0 ! ! D82 D(16,5,12,9) -96.0683 -DE/DX = 0.0 ! ! D83 D(16,5,12,14) 141.0914 -DE/DX = 0.0 ! ! D84 D(13,5,16,4) 116.263 -DE/DX = 0.0 ! ! D85 D(5,8,12,13) 51.7385 -DE/DX = 0.0 ! ! D86 D(2,9,12,5) -23.6007 -DE/DX = 0.0 ! ! D87 D(2,9,12,8) -3.2243 -DE/DX = 0.0 ! ! D88 D(2,9,12,13) -67.3218 -DE/DX = 0.0 ! ! D89 D(2,9,12,14) 92.366 -DE/DX = 0.0 ! ! D90 D(10,9,12,5) -134.0532 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -113.6768 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -177.7743 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -18.0865 -DE/DX = 0.0 ! ! D94 D(11,9,12,5) 79.5332 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 99.9096 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 35.8121 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -164.5002 -DE/DX = 0.0 ! ! D98 D(1,12,13,7) 23.5707 -DE/DX = 0.0 ! ! D99 D(1,12,13,15) 134.0391 -DE/DX = 0.0 ! ! D100 D(1,12,13,16) -79.5432 -DE/DX = 0.0 ! ! D101 D(3,12,13,7) 3.1889 -DE/DX = 0.0 ! ! D102 D(3,12,13,15) 113.6573 -DE/DX = 0.0 ! ! D103 D(3,12,13,16) -99.925 -DE/DX = 0.0 ! ! D104 D(9,12,13,7) 67.2973 -DE/DX = 0.0 ! ! D105 D(9,12,13,15) 177.7658 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -35.8166 -DE/DX = 0.0 ! ! D107 D(14,12,13,7) -92.3905 -DE/DX = 0.0 ! ! D108 D(14,12,13,15) 18.0779 -DE/DX = 0.0 ! ! D109 D(14,12,13,16) 164.4956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144156 0.901837 -0.260965 2 1 0 -0.330157 1.881769 0.142654 3 1 0 -0.332544 0.824166 -1.315704 4 6 0 -0.361206 -0.210230 0.542987 5 6 0 -0.087351 -1.487159 0.069149 6 1 0 -0.418415 -0.064517 1.607389 7 1 0 -0.229920 -2.328557 0.724505 8 1 0 -0.272423 -1.707204 -0.965902 9 6 0 1.871651 0.931653 -0.392358 10 1 0 2.014325 1.773198 -1.047502 11 1 0 2.056679 1.151440 0.642757 12 6 0 2.145556 -0.345215 -0.866425 13 6 0 1.928538 -1.457391 -0.062662 14 1 0 2.202761 -0.490758 -1.930849 15 1 0 2.114459 -2.437239 -0.466519 16 1 0 2.116999 -1.379975 0.992090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074242 1.801482 0.000000 4 C 1.389295 2.130186 2.127328 0.000000 5 C 2.412365 3.378466 2.705579 1.389268 0.000000 6 H 2.121274 2.437472 3.056403 1.075852 2.121248 7 H 3.378454 4.251523 3.756679 2.130139 1.075996 8 H 2.705639 3.756722 2.556131 2.127336 1.074245 9 C 2.020304 2.457013 2.392194 2.676643 3.146637 10 H 2.457021 2.631512 2.545660 3.479481 4.036568 11 H 2.392214 2.545677 3.106616 2.776737 3.447911 12 C 2.676658 3.479490 2.776739 2.878978 2.676790 13 C 3.146640 4.036564 3.447913 2.676780 2.020413 14 H 3.199352 4.042768 2.921506 3.573862 3.199597 15 H 4.036461 5.000107 4.164816 3.479596 2.457144 16 H 3.448134 4.165223 4.022984 2.776958 2.392167 6 7 8 9 10 6 H 0.000000 7 H 2.437394 0.000000 8 H 3.056396 1.801488 0.000000 9 C 3.199334 4.036453 3.448125 0.000000 10 H 4.042755 5.000104 4.165222 1.075997 0.000000 11 H 2.921499 4.164805 4.022977 1.074246 1.801486 12 C 3.573861 3.479596 2.776964 1.389300 2.130184 13 C 3.199586 2.457133 2.392170 2.412357 3.378458 14 H 4.423954 4.043061 2.921882 2.121283 2.437480 15 H 4.043062 2.631818 2.545493 3.378444 4.251511 16 H 2.921873 2.545474 3.106468 2.705644 3.756724 11 12 13 14 15 11 H 0.000000 12 C 2.127323 0.000000 13 C 2.705556 1.389269 0.000000 14 H 3.056403 1.075851 2.121250 0.000000 15 H 3.756654 2.130130 1.075997 2.437385 0.000000 16 H 2.556116 2.127350 1.074249 3.056409 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976976 1.206152 0.256867 2 1 0 1.300763 2.125782 -0.198341 3 1 0 0.822707 1.277917 1.317550 4 6 0 1.412455 0.000005 -0.277651 5 6 0 0.977030 -1.206213 0.256681 6 1 0 1.804275 0.000084 -1.279615 7 1 0 1.300761 -2.125741 -0.198768 8 1 0 0.822835 -1.278215 1.317361 9 6 0 -0.976919 1.206187 -0.256868 10 1 0 -1.300680 2.125830 0.198329 11 1 0 -0.822669 1.277926 -1.317559 12 6 0 -1.412462 0.000061 0.277655 13 6 0 -0.977075 -1.206170 -0.256681 14 1 0 -1.804283 0.000153 1.279619 15 1 0 -1.300860 -2.125681 0.198765 16 1 0 -0.822878 -1.278190 -1.317363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906409 4.0339474 2.4717308 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48852 1.61265 1.62739 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95846 2.00062 2.28242 2.30813 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373188 0.387638 0.397081 0.438416 -0.112850 -0.042377 2 H 0.387638 0.471756 -0.024075 -0.044478 0.003385 -0.002378 3 H 0.397081 -0.024075 0.474392 -0.049723 0.000555 0.002274 4 C 0.438416 -0.044478 -0.049723 5.303767 0.438483 0.407692 5 C -0.112850 0.003385 0.000555 0.438483 5.373168 -0.042378 6 H -0.042377 -0.002378 0.002274 0.407692 -0.042378 0.468730 7 H 0.003386 -0.000062 -0.000042 -0.044487 0.387642 -0.002379 8 H 0.000554 -0.000042 0.001854 -0.049721 0.397085 0.002274 9 C 0.093358 -0.010556 -0.021010 -0.055833 -0.018449 0.000216 10 H -0.010556 -0.000292 -0.000563 0.001084 0.000187 -0.000016 11 H -0.021010 -0.000563 0.000959 -0.006390 0.000461 0.000398 12 C -0.055831 0.001084 -0.006389 -0.052673 -0.055810 0.000010 13 C -0.018448 0.000187 0.000461 -0.055810 0.093264 0.000217 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010546 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006389 -0.021009 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093358 -0.010556 -0.021010 -0.055831 2 H -0.000062 -0.000042 -0.010556 -0.000292 -0.000563 0.001084 3 H -0.000042 0.001854 -0.021010 -0.000563 0.000959 -0.006389 4 C -0.044487 -0.049721 -0.055833 0.001084 -0.006390 -0.052673 5 C 0.387642 0.397085 -0.018449 0.000187 0.000461 -0.055810 6 H -0.002379 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471766 -0.024077 0.000187 0.000000 -0.000011 0.001084 8 H -0.024077 0.474385 0.000461 -0.000011 -0.000005 -0.006388 9 C 0.000187 0.000461 5.373195 0.387638 0.397081 0.438415 10 H 0.000000 -0.000011 0.387638 0.471757 -0.024075 -0.044478 11 H -0.000011 -0.000005 0.397081 -0.024075 0.474394 -0.049725 12 C 0.001084 -0.006388 0.438415 -0.044478 -0.049725 5.303766 13 C -0.010547 -0.021008 -0.112853 0.003386 0.000555 0.438484 14 H -0.000016 0.000398 -0.042376 -0.002378 0.002274 0.407692 15 H -0.000292 -0.000564 0.003386 -0.000062 -0.000042 -0.044488 16 H -0.000563 0.000959 0.000554 -0.000042 0.001854 -0.049719 13 14 15 16 1 C -0.018448 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.055810 0.000010 0.001084 -0.006389 5 C 0.093264 0.000217 -0.010546 -0.021009 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010547 -0.000016 -0.000292 -0.000563 8 H -0.021008 0.000398 -0.000564 0.000959 9 C -0.112853 -0.042376 0.003386 0.000554 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001854 12 C 0.438484 0.407692 -0.044488 -0.049719 13 C 5.373169 -0.042378 0.387642 0.397084 14 H -0.042378 0.468729 -0.002379 0.002274 15 H 0.387642 -0.002379 0.471770 -0.024078 16 H 0.397084 0.002274 -0.024078 0.474386 Mulliken atomic charges: 1 1 C -0.433414 2 H 0.218423 3 H 0.223844 4 C -0.225032 5 C -0.433406 6 H 0.207331 7 H 0.218412 8 H 0.223846 9 C -0.433413 10 H 0.218421 11 H 0.223843 12 C -0.225035 13 C -0.433404 14 H 0.207331 15 H 0.218410 16 H 0.223845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 4 C -0.017701 5 C 0.008851 9 C 0.008850 12 C -0.017704 13 C 0.008851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6419 ZZ= -36.8765 XY= 0.0002 XZ= -2.0257 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3227 ZZ= 2.0882 XY= 0.0002 XZ= -2.0257 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0008 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0008 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6241 YYYY= -308.2250 ZZZZ= -86.4972 XXXY= 0.0013 XXXZ= -13.2375 YYYX= 0.0003 YYYZ= 0.0005 ZZZX= -2.6551 ZZZY= 0.0001 XXYY= -111.4793 XXZZ= -73.4604 YYZZ= -68.8254 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317611702318D+02 E-N=-1.001863076748D+03 KE= 2.312266493948D+02 1|1|UNPC-CHWS-LAP60|FTS|RHF|3-21G|C6H10|JT2010|31-Oct-2012|0||# opt=(c alcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair_optfre||0,1|C ,-0.144155977,0.9018370563,-0.2609645906|H,-0.3301566852,1.8817692334, 0.1426536916|H,-0.3325435184,0.8241655167,-1.315703512|C,-0.3612062099 ,-0.2102300304,0.5429867338|C,-0.0873507443,-1.4871588568,0.0691492938 |H,-0.4184145092,-0.0645173224,1.6073887472|H,-0.2299202785,-2.3285570 806,0.7245046058|H,-0.272422569,-1.7072039656,-0.9659018583|C,1.871650 8322,0.9316525262,-0.3923577066|H,2.0143251153,1.7731978479,-1.0475020 671|H,2.0566793372,1.1514397258,0.642756711|C,2.1455555465,-0.34521496 27,-0.8664245522|C,1.9285378094,-1.4573912519,-0.0626616866|H,2.202760 6007,-0.4907582631,-1.9308493393|H,2.1144588744,-2.4372388013,-0.46651 94328|H,2.116998746,-1.3799745214,0.9920896423||Version=EM64W-G09RevC. 01|State=1-A|HF=-231.6193225|RMSD=3.950e-009|RMSF=7.000e-006|Dipole=-0 .0000049,0.0000634,-0.0000059|Quadrupole=-4.3672124,2.4588723,1.90834, -0.0975726,0.4716474,-0.0664173|PG=C01 [X(C6H10)]||@ ... IT IS NO ONE DREAME THAT CAN PLEASE THESE ALL ... -- BEN JONSON Job cpu time: 0 days 0 hours 3 minutes 47.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 17:52:11 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\chair_optfreq.chk ------------ chair_optfre ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.144155977,0.9018370563,-0.2609645906 H,0,-0.3301566852,1.8817692334,0.1426536916 H,0,-0.3325435184,0.8241655167,-1.315703512 C,0,-0.3612062099,-0.2102300304,0.5429867338 C,0,-0.0873507443,-1.4871588568,0.0691492938 H,0,-0.4184145092,-0.0645173224,1.6073887472 H,0,-0.2299202785,-2.3285570806,0.7245046058 H,0,-0.272422569,-1.7072039656,-0.9659018583 C,0,1.8716508322,0.9316525262,-0.3923577066 H,0,2.0143251153,1.7731978479,-1.0475020671 H,0,2.0566793372,1.1514397258,0.642756711 C,0,2.1455555465,-0.3452149627,-0.8664245522 C,0,1.9285378094,-1.4573912519,-0.0626616866 H,0,2.2027606007,-0.4907582631,-1.9308493393 H,0,2.1144588744,-2.4372388013,-0.4665194328 H,0,2.116998746,-1.3799745214,0.9920896423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0203 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.457 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.6767 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.457 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.7767 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.6766 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7767 calculate D2E/DX2 analytically ! ! R15 R(4,12) 2.879 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6768 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.777 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.6768 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0204 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3922 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4571 calculate D2E/DX2 analytically ! ! R25 R(8,12) 2.777 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3922 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8181 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0069 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 87.0744 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 85.5438 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 131.0735 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 118.8747 calculate D2E/DX2 analytically ! ! A7 A(3,1,10) 82.2642 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 122.67 calculate D2E/DX2 analytically ! ! A9 A(4,1,10) 127.3272 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 43.5906 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 48.8007 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 49.2366 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 120.5016 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 118.191 calculate D2E/DX2 analytically ! ! A15 A(1,4,13) 96.2216 calculate D2E/DX2 analytically ! ! A16 A(1,4,16) 106.9382 calculate D2E/DX2 analytically ! ! A17 A(5,4,6) 118.1908 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 96.2282 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 106.9381 calculate D2E/DX2 analytically ! ! A20 A(6,4,9) 109.4088 calculate D2E/DX2 analytically ! ! A21 A(6,4,11) 86.8091 calculate D2E/DX2 analytically ! ! A22 A(6,4,12) 122.4792 calculate D2E/DX2 analytically ! ! A23 A(6,4,13) 109.4171 calculate D2E/DX2 analytically ! ! A24 A(6,4,16) 86.8186 calculate D2E/DX2 analytically ! ! A25 A(9,4,13) 53.5669 calculate D2E/DX2 analytically ! ! A26 A(9,4,16) 59.4534 calculate D2E/DX2 analytically ! ! A27 A(11,4,12) 44.143 calculate D2E/DX2 analytically ! ! A28 A(11,4,13) 59.4525 calculate D2E/DX2 analytically ! ! A29 A(11,4,16) 54.8071 calculate D2E/DX2 analytically ! ! A30 A(12,4,16) 44.142 calculate D2E/DX2 analytically ! ! A31 A(4,5,7) 119.005 calculate D2E/DX2 analytically ! ! A32 A(4,5,8) 118.8775 calculate D2E/DX2 analytically ! ! A33 A(4,5,15) 127.3287 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8186 calculate D2E/DX2 analytically ! ! A35 A(7,5,12) 131.0716 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 87.0855 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 85.5347 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 82.2486 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 122.6614 calculate D2E/DX2 analytically ! ! A40 A(12,5,15) 48.7967 calculate D2E/DX2 analytically ! ! A41 A(12,5,16) 49.2359 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.5898 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 43.5907 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 48.801 calculate D2E/DX2 analytically ! ! A45 A(2,9,10) 87.0748 calculate D2E/DX2 analytically ! ! A46 A(2,9,11) 82.2655 calculate D2E/DX2 analytically ! ! A47 A(2,9,12) 127.3281 calculate D2E/DX2 analytically ! ! A48 A(3,9,4) 49.2371 calculate D2E/DX2 analytically ! ! A49 A(3,9,10) 85.5439 calculate D2E/DX2 analytically ! ! A50 A(3,9,11) 122.6714 calculate D2E/DX2 analytically ! ! A51 A(4,9,10) 131.0742 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 113.8183 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 119.0065 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 118.8736 calculate D2E/DX2 analytically ! ! A55 A(1,12,5) 53.5668 calculate D2E/DX2 analytically ! ! A56 A(1,12,8) 59.453 calculate D2E/DX2 analytically ! ! A57 A(1,12,13) 96.2276 calculate D2E/DX2 analytically ! ! A58 A(1,12,14) 109.4091 calculate D2E/DX2 analytically ! ! A59 A(3,12,4) 44.1431 calculate D2E/DX2 analytically ! ! A60 A(3,12,5) 59.4529 calculate D2E/DX2 analytically ! ! A61 A(3,12,8) 54.8074 calculate D2E/DX2 analytically ! ! A62 A(3,12,13) 106.9381 calculate D2E/DX2 analytically ! ! A63 A(3,12,14) 86.8094 calculate D2E/DX2 analytically ! ! A64 A(4,12,8) 44.1417 calculate D2E/DX2 analytically ! ! A65 A(4,12,14) 122.4792 calculate D2E/DX2 analytically ! ! A66 A(5,12,9) 96.2209 calculate D2E/DX2 analytically ! ! A67 A(5,12,14) 109.4171 calculate D2E/DX2 analytically ! ! A68 A(8,12,9) 106.9373 calculate D2E/DX2 analytically ! ! A69 A(8,12,14) 86.8188 calculate D2E/DX2 analytically ! ! A70 A(9,12,13) 120.5006 calculate D2E/DX2 analytically ! ! A71 A(9,12,14) 118.1915 calculate D2E/DX2 analytically ! ! A72 A(13,12,14) 118.191 calculate D2E/DX2 analytically ! ! A73 A(4,13,7) 48.7972 calculate D2E/DX2 analytically ! ! A74 A(4,13,8) 49.2357 calculate D2E/DX2 analytically ! ! A75 A(4,13,15) 131.0725 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.5899 calculate D2E/DX2 analytically ! ! A77 A(7,13,12) 127.3295 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.0861 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 82.2481 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.5357 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 122.661 calculate D2E/DX2 analytically ! ! A82 A(12,13,15) 119.004 calculate D2E/DX2 analytically ! ! A83 A(12,13,16) 118.8785 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8181 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -177.7736 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -18.0852 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,13) -134.052 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,16) -113.6755 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 35.8104 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -164.5012 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,13) 79.532 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,16) 99.9085 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,5) -67.322 calculate D2E/DX2 analytically ! ! D10 D(10,1,4,6) 92.3664 calculate D2E/DX2 analytically ! ! D11 D(10,1,4,13) -23.6004 calculate D2E/DX2 analytically ! ! D12 D(10,1,4,16) -3.2239 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,5) 146.099 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,8) 172.3901 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,13) 123.5134 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,14) -113.6464 calculate D2E/DX2 analytically ! ! D17 D(10,1,12,5) 177.5661 calculate D2E/DX2 analytically ! ! D18 D(10,1,12,8) -156.1428 calculate D2E/DX2 analytically ! ! D19 D(10,1,12,13) 154.9805 calculate D2E/DX2 analytically ! ! D20 D(10,1,12,14) -82.1793 calculate D2E/DX2 analytically ! ! D21 D(11,1,12,5) 118.6472 calculate D2E/DX2 analytically ! ! D22 D(11,1,12,8) 144.9383 calculate D2E/DX2 analytically ! ! D23 D(11,1,12,13) 96.0616 calculate D2E/DX2 analytically ! ! D24 D(11,1,12,14) -141.0982 calculate D2E/DX2 analytically ! ! D25 D(1,3,9,12) 116.2849 calculate D2E/DX2 analytically ! ! D26 D(1,4,5,7) 177.7652 calculate D2E/DX2 analytically ! ! D27 D(1,4,5,8) -35.8159 calculate D2E/DX2 analytically ! ! D28 D(1,4,5,15) 67.2974 calculate D2E/DX2 analytically ! ! D29 D(6,4,5,7) 18.0768 calculate D2E/DX2 analytically ! ! D30 D(6,4,5,8) 164.4956 calculate D2E/DX2 analytically ! ! D31 D(6,4,5,15) -92.3911 calculate D2E/DX2 analytically ! ! D32 D(9,4,5,7) 134.038 calculate D2E/DX2 analytically ! ! D33 D(9,4,5,8) -79.5432 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,15) 23.5701 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,7) 113.6557 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,8) -99.9254 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,15) 3.1878 calculate D2E/DX2 analytically ! ! D38 D(5,4,9,2) 154.9811 calculate D2E/DX2 analytically ! ! D39 D(5,4,9,3) 96.0624 calculate D2E/DX2 analytically ! ! D40 D(5,4,9,10) 123.5139 calculate D2E/DX2 analytically ! ! D41 D(6,4,9,2) -82.1787 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,3) -141.0974 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) -113.6459 calculate D2E/DX2 analytically ! ! D44 D(13,4,9,2) 177.5665 calculate D2E/DX2 analytically ! ! D45 D(13,4,9,3) 118.6478 calculate D2E/DX2 analytically ! ! D46 D(13,4,9,10) 146.0993 calculate D2E/DX2 analytically ! ! D47 D(16,4,9,2) -156.1423 calculate D2E/DX2 analytically ! ! D48 D(16,4,9,3) 144.939 calculate D2E/DX2 analytically ! ! D49 D(16,4,9,10) 172.3905 calculate D2E/DX2 analytically ! ! D50 D(9,4,11,1) 51.7176 calculate D2E/DX2 analytically ! ! D51 D(6,4,12,3) -138.6336 calculate D2E/DX2 analytically ! ! D52 D(6,4,12,8) 138.6343 calculate D2E/DX2 analytically ! ! D53 D(6,4,12,14) -179.9892 calculate D2E/DX2 analytically ! ! D54 D(11,4,12,3) -97.279 calculate D2E/DX2 analytically ! ! D55 D(11,4,12,8) 179.9889 calculate D2E/DX2 analytically ! ! D56 D(11,4,12,14) -138.6346 calculate D2E/DX2 analytically ! ! D57 D(16,4,12,3) 179.9896 calculate D2E/DX2 analytically ! ! D58 D(16,4,12,8) 97.2575 calculate D2E/DX2 analytically ! ! D59 D(16,4,12,14) 138.634 calculate D2E/DX2 analytically ! ! D60 D(1,4,13,7) -154.9886 calculate D2E/DX2 analytically ! ! D61 D(1,4,13,8) -96.0685 calculate D2E/DX2 analytically ! ! D62 D(1,4,13,15) -123.4899 calculate D2E/DX2 analytically ! ! D63 D(6,4,13,7) 82.1714 calculate D2E/DX2 analytically ! ! D64 D(6,4,13,8) 141.0914 calculate D2E/DX2 analytically ! ! D65 D(6,4,13,15) 113.6701 calculate D2E/DX2 analytically ! ! D66 D(9,4,13,7) -177.5899 calculate D2E/DX2 analytically ! ! D67 D(9,4,13,8) -118.6699 calculate D2E/DX2 analytically ! ! D68 D(9,4,13,15) -146.0912 calculate D2E/DX2 analytically ! ! D69 D(11,4,13,7) 156.1165 calculate D2E/DX2 analytically ! ! D70 D(11,4,13,8) -144.9634 calculate D2E/DX2 analytically ! ! D71 D(11,4,13,15) -172.3848 calculate D2E/DX2 analytically ! ! D72 D(7,5,12,1) -146.0916 calculate D2E/DX2 analytically ! ! D73 D(7,5,12,3) -172.3848 calculate D2E/DX2 analytically ! ! D74 D(7,5,12,9) -123.4901 calculate D2E/DX2 analytically ! ! D75 D(7,5,12,14) 113.6695 calculate D2E/DX2 analytically ! ! D76 D(15,5,12,1) -177.5897 calculate D2E/DX2 analytically ! ! D77 D(15,5,12,3) 156.1171 calculate D2E/DX2 analytically ! ! D78 D(15,5,12,9) -154.9882 calculate D2E/DX2 analytically ! ! D79 D(15,5,12,14) 82.1714 calculate D2E/DX2 analytically ! ! D80 D(16,5,12,1) -118.6697 calculate D2E/DX2 analytically ! ! D81 D(16,5,12,3) -144.9629 calculate D2E/DX2 analytically ! ! D82 D(16,5,12,9) -96.0683 calculate D2E/DX2 analytically ! ! D83 D(16,5,12,14) 141.0914 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,4) 116.263 calculate D2E/DX2 analytically ! ! D85 D(5,8,12,13) 51.7385 calculate D2E/DX2 analytically ! ! D86 D(2,9,12,5) -23.6007 calculate D2E/DX2 analytically ! ! D87 D(2,9,12,8) -3.2243 calculate D2E/DX2 analytically ! ! D88 D(2,9,12,13) -67.3218 calculate D2E/DX2 analytically ! ! D89 D(2,9,12,14) 92.366 calculate D2E/DX2 analytically ! ! D90 D(10,9,12,5) -134.0532 calculate D2E/DX2 analytically ! ! D91 D(10,9,12,8) -113.6768 calculate D2E/DX2 analytically ! ! D92 D(10,9,12,13) -177.7743 calculate D2E/DX2 analytically ! ! D93 D(10,9,12,14) -18.0865 calculate D2E/DX2 analytically ! ! D94 D(11,9,12,5) 79.5332 calculate D2E/DX2 analytically ! ! D95 D(11,9,12,8) 99.9096 calculate D2E/DX2 analytically ! ! D96 D(11,9,12,13) 35.8121 calculate D2E/DX2 analytically ! ! D97 D(11,9,12,14) -164.5002 calculate D2E/DX2 analytically ! ! D98 D(1,12,13,7) 23.5707 calculate D2E/DX2 analytically ! ! D99 D(1,12,13,15) 134.0391 calculate D2E/DX2 analytically ! ! D100 D(1,12,13,16) -79.5432 calculate D2E/DX2 analytically ! ! D101 D(3,12,13,7) 3.1889 calculate D2E/DX2 analytically ! ! D102 D(3,12,13,15) 113.6573 calculate D2E/DX2 analytically ! ! D103 D(3,12,13,16) -99.925 calculate D2E/DX2 analytically ! ! D104 D(9,12,13,7) 67.2973 calculate D2E/DX2 analytically ! ! D105 D(9,12,13,15) 177.7658 calculate D2E/DX2 analytically ! ! D106 D(9,12,13,16) -35.8166 calculate D2E/DX2 analytically ! ! D107 D(14,12,13,7) -92.3905 calculate D2E/DX2 analytically ! ! D108 D(14,12,13,15) 18.0779 calculate D2E/DX2 analytically ! ! D109 D(14,12,13,16) 164.4956 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144156 0.901837 -0.260965 2 1 0 -0.330157 1.881769 0.142654 3 1 0 -0.332544 0.824166 -1.315704 4 6 0 -0.361206 -0.210230 0.542987 5 6 0 -0.087351 -1.487159 0.069149 6 1 0 -0.418415 -0.064517 1.607389 7 1 0 -0.229920 -2.328557 0.724505 8 1 0 -0.272423 -1.707204 -0.965902 9 6 0 1.871651 0.931653 -0.392358 10 1 0 2.014325 1.773198 -1.047502 11 1 0 2.056679 1.151440 0.642757 12 6 0 2.145556 -0.345215 -0.866425 13 6 0 1.928538 -1.457391 -0.062662 14 1 0 2.202761 -0.490758 -1.930849 15 1 0 2.114459 -2.437239 -0.466519 16 1 0 2.116999 -1.379975 0.992090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074242 1.801482 0.000000 4 C 1.389295 2.130186 2.127328 0.000000 5 C 2.412365 3.378466 2.705579 1.389268 0.000000 6 H 2.121274 2.437472 3.056403 1.075852 2.121248 7 H 3.378454 4.251523 3.756679 2.130139 1.075996 8 H 2.705639 3.756722 2.556131 2.127336 1.074245 9 C 2.020304 2.457013 2.392194 2.676643 3.146637 10 H 2.457021 2.631512 2.545660 3.479481 4.036568 11 H 2.392214 2.545677 3.106616 2.776737 3.447911 12 C 2.676658 3.479490 2.776739 2.878978 2.676790 13 C 3.146640 4.036564 3.447913 2.676780 2.020413 14 H 3.199352 4.042768 2.921506 3.573862 3.199597 15 H 4.036461 5.000107 4.164816 3.479596 2.457144 16 H 3.448134 4.165223 4.022984 2.776958 2.392167 6 7 8 9 10 6 H 0.000000 7 H 2.437394 0.000000 8 H 3.056396 1.801488 0.000000 9 C 3.199334 4.036453 3.448125 0.000000 10 H 4.042755 5.000104 4.165222 1.075997 0.000000 11 H 2.921499 4.164805 4.022977 1.074246 1.801486 12 C 3.573861 3.479596 2.776964 1.389300 2.130184 13 C 3.199586 2.457133 2.392170 2.412357 3.378458 14 H 4.423954 4.043061 2.921882 2.121283 2.437480 15 H 4.043062 2.631818 2.545493 3.378444 4.251511 16 H 2.921873 2.545474 3.106468 2.705644 3.756724 11 12 13 14 15 11 H 0.000000 12 C 2.127323 0.000000 13 C 2.705556 1.389269 0.000000 14 H 3.056403 1.075851 2.121250 0.000000 15 H 3.756654 2.130130 1.075997 2.437385 0.000000 16 H 2.556116 2.127350 1.074249 3.056409 1.801487 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976976 1.206152 0.256867 2 1 0 1.300763 2.125782 -0.198341 3 1 0 0.822707 1.277917 1.317550 4 6 0 1.412455 0.000005 -0.277651 5 6 0 0.977030 -1.206213 0.256681 6 1 0 1.804275 0.000084 -1.279615 7 1 0 1.300761 -2.125741 -0.198768 8 1 0 0.822835 -1.278215 1.317361 9 6 0 -0.976919 1.206187 -0.256868 10 1 0 -1.300680 2.125830 0.198329 11 1 0 -0.822669 1.277926 -1.317559 12 6 0 -1.412462 0.000061 0.277655 13 6 0 -0.977075 -1.206170 -0.256681 14 1 0 -1.804283 0.000153 1.279619 15 1 0 -1.300860 -2.125681 0.198765 16 1 0 -0.822878 -1.278190 -1.317363 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906409 4.0339474 2.4717308 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7611702318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\chair_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322473 A.U. after 1 cycles Convg = 0.4801D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.60D-10 5.55D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.42D-11 2.03D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.31D-12 4.94D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.92D-14 8.10D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 8.35D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.85D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 301 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52886 -0.50793 -0.50754 -0.50297 Alpha occ. eigenvalues -- -0.47901 -0.33713 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53027 0.53982 Alpha virt. eigenvalues -- 0.57309 0.57355 0.88001 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97944 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12132 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29575 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48852 1.61265 1.62739 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95846 2.00062 2.28242 2.30813 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373188 0.387638 0.397081 0.438416 -0.112850 -0.042377 2 H 0.387638 0.471756 -0.024075 -0.044478 0.003385 -0.002378 3 H 0.397081 -0.024075 0.474392 -0.049723 0.000555 0.002274 4 C 0.438416 -0.044478 -0.049723 5.303767 0.438483 0.407692 5 C -0.112850 0.003385 0.000555 0.438483 5.373168 -0.042378 6 H -0.042377 -0.002378 0.002274 0.407692 -0.042378 0.468730 7 H 0.003386 -0.000062 -0.000042 -0.044487 0.387642 -0.002379 8 H 0.000554 -0.000042 0.001854 -0.049721 0.397085 0.002274 9 C 0.093358 -0.010556 -0.021010 -0.055833 -0.018449 0.000216 10 H -0.010556 -0.000292 -0.000563 0.001084 0.000187 -0.000016 11 H -0.021010 -0.000563 0.000959 -0.006390 0.000461 0.000398 12 C -0.055831 0.001084 -0.006389 -0.052673 -0.055810 0.000010 13 C -0.018448 0.000187 0.000461 -0.055810 0.093264 0.000217 14 H 0.000216 -0.000016 0.000398 0.000010 0.000217 0.000004 15 H 0.000187 0.000000 -0.000011 0.001084 -0.010546 -0.000016 16 H 0.000461 -0.000011 -0.000005 -0.006389 -0.021009 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000554 0.093358 -0.010556 -0.021010 -0.055831 2 H -0.000062 -0.000042 -0.010556 -0.000292 -0.000563 0.001084 3 H -0.000042 0.001854 -0.021010 -0.000563 0.000959 -0.006389 4 C -0.044487 -0.049721 -0.055833 0.001084 -0.006390 -0.052673 5 C 0.387642 0.397085 -0.018449 0.000187 0.000461 -0.055810 6 H -0.002379 0.002274 0.000216 -0.000016 0.000398 0.000010 7 H 0.471766 -0.024077 0.000187 0.000000 -0.000011 0.001084 8 H -0.024077 0.474385 0.000461 -0.000011 -0.000005 -0.006388 9 C 0.000187 0.000461 5.373195 0.387638 0.397081 0.438415 10 H 0.000000 -0.000011 0.387638 0.471757 -0.024075 -0.044478 11 H -0.000011 -0.000005 0.397081 -0.024075 0.474394 -0.049725 12 C 0.001084 -0.006388 0.438415 -0.044478 -0.049725 5.303766 13 C -0.010547 -0.021008 -0.112853 0.003386 0.000555 0.438484 14 H -0.000016 0.000398 -0.042376 -0.002378 0.002274 0.407692 15 H -0.000292 -0.000564 0.003386 -0.000062 -0.000042 -0.044488 16 H -0.000563 0.000959 0.000554 -0.000042 0.001854 -0.049719 13 14 15 16 1 C -0.018448 0.000216 0.000187 0.000461 2 H 0.000187 -0.000016 0.000000 -0.000011 3 H 0.000461 0.000398 -0.000011 -0.000005 4 C -0.055810 0.000010 0.001084 -0.006389 5 C 0.093264 0.000217 -0.010546 -0.021009 6 H 0.000217 0.000004 -0.000016 0.000398 7 H -0.010547 -0.000016 -0.000292 -0.000563 8 H -0.021008 0.000398 -0.000564 0.000959 9 C -0.112853 -0.042376 0.003386 0.000554 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000555 0.002274 -0.000042 0.001854 12 C 0.438484 0.407692 -0.044488 -0.049719 13 C 5.373169 -0.042378 0.387642 0.397084 14 H -0.042378 0.468729 -0.002379 0.002274 15 H 0.387642 -0.002379 0.471770 -0.024078 16 H 0.397084 0.002274 -0.024078 0.474386 Mulliken atomic charges: 1 1 C -0.433414 2 H 0.218423 3 H 0.223844 4 C -0.225032 5 C -0.433406 6 H 0.207331 7 H 0.218412 8 H 0.223846 9 C -0.433413 10 H 0.218421 11 H 0.223843 12 C -0.225035 13 C -0.433404 14 H 0.207331 15 H 0.218410 16 H 0.223845 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008853 4 C -0.017701 5 C 0.008851 9 C 0.008850 12 C -0.017704 13 C 0.008851 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084219 2 H 0.018027 3 H -0.009726 4 C -0.212493 5 C 0.084204 6 H 0.027453 7 H 0.018029 8 H -0.009715 9 C 0.084227 10 H 0.018025 11 H -0.009729 12 C -0.212501 13 C 0.084216 14 H 0.027455 15 H 0.018025 16 H -0.009717 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092520 2 H 0.000000 3 H 0.000000 4 C -0.185040 5 C 0.092518 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092523 10 H 0.000000 11 H 0.000000 12 C -0.185047 13 C 0.092525 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3756 YY= -35.6419 ZZ= -36.8765 XY= 0.0002 XZ= -2.0257 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4109 YY= 3.3227 ZZ= 2.0882 XY= 0.0002 XZ= -2.0257 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0008 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0008 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6241 YYYY= -308.2250 ZZZZ= -86.4972 XXXY= 0.0013 XXXZ= -13.2375 YYYX= 0.0003 YYYZ= 0.0005 ZZZX= -2.6551 ZZZY= 0.0001 XXYY= -111.4793 XXZZ= -73.4604 YYZZ= -68.8254 XXYZ= 0.0000 YYXZ= -4.0257 ZZXY= 0.0000 N-N= 2.317611702318D+02 E-N=-1.001863076684D+03 KE= 2.312266493708D+02 Exact polarizability: 64.161 0.000 70.939 -5.804 0.000 49.764 Approx polarizability: 63.869 0.000 69.189 -7.400 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9463 -0.0010 -0.0009 -0.0006 1.0646 1.4028 Low frequencies --- 3.4861 209.5832 396.0490 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9463 209.5832 396.0490 Red. masses -- 9.8856 2.2190 6.7656 Frc consts -- 3.8968 0.0574 0.6253 IR Inten -- 5.8645 1.5758 0.0000 Raman Activ -- 0.0000 0.0000 16.9045 Depolar (P) -- 0.3079 0.4725 0.3843 Depolar (U) -- 0.4708 0.6418 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 3 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 6 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 9 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 10 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 11 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 14 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 16 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.2261 422.0470 497.0897 Red. masses -- 4.3765 1.9980 1.8039 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0001 6.3567 0.0000 Raman Activ -- 17.2159 0.0001 3.8805 Depolar (P) -- 0.7500 0.7499 0.5423 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 3 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 11 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1239 574.8497 876.2021 Red. masses -- 1.5775 2.6373 1.6031 Frc consts -- 0.2592 0.5135 0.7252 IR Inten -- 1.2923 0.0000 171.8780 Raman Activ -- 0.0000 36.2182 0.0004 Depolar (P) -- 0.7313 0.7495 0.7208 Depolar (U) -- 0.8448 0.8568 0.8377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.11 3 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.01 5 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 6 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.6619 905.2872 909.6918 Red. masses -- 1.3913 1.1816 1.1448 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0074 30.2114 0.0001 Raman Activ -- 9.7502 0.0000 0.7404 Depolar (P) -- 0.7222 0.6841 0.7500 Depolar (U) -- 0.8387 0.8124 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 3 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 5 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 6 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 7 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 8 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 9 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 1 0.30 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 11 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 13 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 0.30 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 16 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1905 1087.1405 1097.1268 Red. masses -- 1.2973 1.9471 1.2733 Frc consts -- 0.7940 1.3558 0.9030 IR Inten -- 3.4766 0.0000 38.3711 Raman Activ -- 0.0000 36.4460 0.0000 Depolar (P) -- 0.2514 0.1282 0.2135 Depolar (U) -- 0.4018 0.2272 0.3518 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 3 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 6 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 9 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 10 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 11 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 14 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4503 1135.3337 1137.3572 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7605 1.2932 0.7821 IR Inten -- 0.0000 4.2978 2.7775 Raman Activ -- 3.5601 0.0000 0.0000 Depolar (P) -- 0.7500 0.7328 0.5840 Depolar (U) -- 0.8571 0.8458 0.7374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 2 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 3 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 4 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 0.26 0.16 -0.10 0.31 0.27 -0.09 -0.24 -0.12 0.06 8 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 11 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 13 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9511 1222.0097 1247.4090 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9889 12.6205 7.7115 Depolar (P) -- 0.6648 0.0865 0.7500 Depolar (U) -- 0.7986 0.1592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 3 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 6 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 11 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1963 1367.8223 1391.5191 Red. masses -- 1.3422 1.4595 1.8718 Frc consts -- 1.2698 1.6088 2.1354 IR Inten -- 6.2070 2.9406 0.0000 Raman Activ -- 0.0000 0.0000 23.8877 Depolar (P) -- 0.7213 0.4460 0.2108 Depolar (U) -- 0.8381 0.6168 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 3 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 11 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8539 1414.3874 1575.2114 Red. masses -- 1.3656 1.9618 1.4007 Frc consts -- 1.6038 2.3123 2.0478 IR Inten -- 0.0000 1.1716 4.9065 Raman Activ -- 26.1117 0.0005 0.0000 Depolar (P) -- 0.7500 0.7500 0.3320 Depolar (U) -- 0.8571 0.8571 0.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 2 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 3 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9566 1677.6997 1679.4495 Red. masses -- 1.2442 1.4320 1.2231 Frc consts -- 1.8906 2.3748 2.0326 IR Inten -- 0.0000 0.1989 11.5261 Raman Activ -- 18.3078 0.0003 0.0000 Depolar (P) -- 0.7500 0.7499 0.7460 Depolar (U) -- 0.8571 0.8571 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 2 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 3 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 7 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 8 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 9 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 10 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 11 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 13 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6979 1731.9502 3299.1567 Red. masses -- 1.2185 2.5160 1.0604 Frc consts -- 2.0280 4.4466 6.8004 IR Inten -- 0.0000 0.0000 19.0140 Raman Activ -- 18.7572 3.3238 0.0032 Depolar (P) -- 0.7470 0.7500 0.7139 Depolar (U) -- 0.8552 0.8571 0.8330 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 2 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.11 0.32 -0.16 3 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.04 0.01 0.25 4 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 7 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 8 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 9 6 -0.01 -0.06 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 10 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.16 11 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.25 12 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 -0.03 -0.01 14 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 15 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 16 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.26 34 35 36 A A A Frequencies -- 3299.6371 3303.9618 3306.0029 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7924 6.8392 6.8071 IR Inten -- 0.0013 0.0001 42.1589 Raman Activ -- 48.6899 149.2368 0.0004 Depolar (P) -- 0.7500 0.2681 0.4900 Depolar (U) -- 0.8571 0.4228 0.6577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 2 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 3 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 6 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 7 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 11 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.11 0.32 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8686 3319.4447 3372.4438 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4691 IR Inten -- 26.5566 0.0000 6.2437 Raman Activ -- 0.0001 319.8948 0.0007 Depolar (P) -- 0.4182 0.1416 0.6419 Depolar (U) -- 0.5897 0.2481 0.7819 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 3 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 8 1 0.04 0.01 -0.21 0.04 0.02 -0.26 0.06 0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 11 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3378.0760 3378.4350 3382.9553 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4993 IR Inten -- 0.0002 0.0001 43.2963 Raman Activ -- 124.8148 93.2313 0.0006 Depolar (P) -- 0.6434 0.7500 0.7203 Depolar (U) -- 0.7830 0.8571 0.8374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 1 -0.10 -0.29 0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 3 1 -0.06 0.03 0.35 -0.06 0.03 0.37 0.06 -0.03 -0.36 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.09 0.28 0.14 0.10 -0.28 -0.14 0.09 -0.27 -0.13 8 1 -0.06 -0.03 0.34 0.06 0.03 -0.38 0.06 0.03 -0.36 9 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 10 1 0.09 -0.28 -0.14 -0.10 0.28 0.13 0.09 -0.27 -0.13 11 1 0.06 0.03 -0.34 -0.06 -0.03 0.38 0.06 0.03 -0.36 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.10 0.29 -0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 16 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13491 447.38838 730.15281 X 0.99990 0.00001 -0.01382 Y -0.00001 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59064 4.03395 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.2 (Joules/Mol) 95.77203 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.54 569.83 603.17 607.23 715.20 (Kelvin) 759.85 827.08 1260.66 1261.32 1302.50 1308.84 1466.39 1564.15 1578.52 1593.37 1633.49 1636.40 1676.10 1758.20 1794.74 1823.21 1967.99 2002.08 2031.34 2034.99 2266.37 2310.61 2413.83 2416.35 2418.15 2491.89 4746.74 4747.44 4753.66 4756.59 4772.23 4775.93 4852.19 4860.29 4860.81 4867.31 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813502D-57 -57.089641 -131.453757 Total V=0 0.129317D+14 13.111657 30.190706 Vib (Bot) 0.216968D-69 -69.663605 -160.406379 Vib (Bot) 1 0.947831D+00 -0.023269 -0.053579 Vib (Bot) 2 0.451334D+00 -0.345502 -0.795548 Vib (Bot) 3 0.419089D+00 -0.377693 -0.869671 Vib (Bot) 4 0.415391D+00 -0.381543 -0.878536 Vib (Bot) 5 0.331484D+00 -0.479538 -1.104177 Vib (Bot) 6 0.303354D+00 -0.518051 -1.192856 Vib (Bot) 7 0.266448D+00 -0.574388 -1.322577 Vib (V=0) 0.344900D+01 0.537693 1.238084 Vib (V=0) 1 0.157163D+01 0.196349 0.452111 Vib (V=0) 2 0.117357D+01 0.069511 0.160054 Vib (V=0) 3 0.115241D+01 0.061606 0.141853 Vib (V=0) 4 0.115004D+01 0.060712 0.139795 Vib (V=0) 5 0.109990D+01 0.041354 0.095220 Vib (V=0) 6 0.108483D+01 0.035361 0.081421 Vib (V=0) 7 0.106656D+01 0.027987 0.064442 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108166 11.761988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014706 -0.000000500 0.000008580 2 1 -0.000002388 -0.000003676 -0.000000754 3 1 -0.000004165 -0.000001536 0.000002392 4 6 -0.000001702 -0.000008284 -0.000011258 5 6 -0.000020249 0.000007372 0.000001812 6 1 -0.000000866 0.000000955 -0.000001775 7 1 0.000001949 -0.000000447 -0.000003719 8 1 -0.000002829 0.000005414 0.000004233 9 6 -0.000008683 -0.000006358 -0.000008272 10 1 0.000001627 -0.000001681 0.000001724 11 1 0.000001865 -0.000001084 -0.000004048 12 6 -0.000002134 -0.000001217 0.000018432 13 6 0.000022875 0.000003965 -0.000004145 14 1 0.000000999 0.000001575 0.000001379 15 1 -0.000003426 -0.000000310 0.000004416 16 1 0.000002421 0.000005813 -0.000008999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022875 RMS 0.000007000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007342 RMS 0.000001746 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02906 0.00163 0.00600 0.00600 0.00631 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01637 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02329 0.02521 Eigenvalues --- 0.02942 0.03316 0.03756 0.04684 0.06441 Eigenvalues --- 0.06519 0.06735 0.08433 0.20348 0.23352 Eigenvalues --- 0.24011 0.25622 0.26214 0.26925 0.27649 Eigenvalues --- 0.28059 0.29711 0.31583 0.32477 0.32810 Eigenvalues --- 0.38942 0.39028 Eigenvectors required to have negative eigenvalues: R4 R21 R24 R5 R22 1 -0.30833 0.30833 0.20181 -0.20177 0.20127 R8 R6 R26 R9 R23 1 -0.20123 -0.12491 0.12487 -0.12237 0.12233 Angle between quadratic step and forces= 80.38 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008499 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R2 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R3 2.62539 0.00000 0.00000 -0.00005 -0.00005 2.62534 R4 3.81782 0.00000 0.00000 0.00024 0.00024 3.81806 R5 4.64310 0.00000 0.00000 0.00021 0.00021 4.64331 R6 4.52063 0.00000 0.00000 0.00007 0.00007 4.52070 R7 5.05815 0.00000 0.00000 0.00019 0.00019 5.05834 R8 4.64308 0.00000 0.00000 0.00023 0.00023 4.64331 R9 4.52059 0.00000 0.00000 0.00011 0.00011 4.52070 R10 5.24728 0.00000 0.00000 0.00025 0.00025 5.24753 R11 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 5.05812 0.00000 0.00000 0.00022 0.00022 5.05834 R14 5.24727 0.00000 0.00000 0.00026 0.00026 5.24753 R15 5.44048 0.00000 0.00000 0.00006 0.00006 5.44054 R16 5.05838 0.00000 0.00000 -0.00004 -0.00004 5.05834 R17 5.24769 0.00000 0.00000 -0.00016 -0.00016 5.24753 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R20 5.05840 0.00000 0.00000 -0.00006 -0.00006 5.05834 R21 3.81803 0.00001 0.00000 0.00004 0.00004 3.81806 R22 4.64333 0.00000 0.00000 -0.00002 -0.00002 4.64331 R23 4.52054 0.00000 0.00000 0.00016 0.00016 4.52070 R24 4.64331 0.00000 0.00000 0.00000 0.00000 4.64331 R25 5.24770 0.00000 0.00000 -0.00017 -0.00017 5.24753 R26 4.52055 0.00000 0.00000 0.00015 0.00015 4.52070 R27 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R28 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R29 2.62540 -0.00001 0.00000 -0.00006 -0.00006 2.62534 R30 2.62534 -0.00001 0.00000 0.00000 0.00000 2.62534 R31 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R33 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A2 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A3 1.51974 0.00000 0.00000 0.00007 0.00007 1.51981 A4 1.49302 0.00000 0.00000 -0.00005 -0.00005 1.49297 A5 2.28766 0.00000 0.00000 -0.00003 -0.00003 2.28763 A6 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A7 1.43578 0.00000 0.00000 -0.00010 -0.00010 1.43568 A8 2.14100 0.00000 0.00000 -0.00008 -0.00008 2.14092 A9 2.22228 0.00000 0.00000 0.00000 0.00000 2.22228 A10 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76077 A11 0.85173 0.00000 0.00000 -0.00005 -0.00005 0.85169 A12 0.85934 0.00000 0.00000 -0.00004 -0.00004 0.85930 A13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A14 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A15 1.67938 0.00000 0.00000 0.00005 0.00005 1.67943 A16 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A17 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A18 1.67950 0.00000 0.00000 -0.00006 -0.00006 1.67943 A19 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A20 1.90954 0.00000 0.00000 0.00008 0.00008 1.90962 A21 1.51510 0.00000 0.00000 0.00010 0.00010 1.51520 A22 2.13766 0.00000 0.00000 0.00000 0.00000 2.13767 A23 1.90969 0.00000 0.00000 -0.00007 -0.00007 1.90962 A24 1.51527 0.00000 0.00000 -0.00007 -0.00007 1.51520 A25 0.93492 0.00000 0.00000 -0.00003 -0.00003 0.93489 A26 1.03766 0.00000 0.00000 -0.00005 -0.00005 1.03761 A27 0.77044 0.00000 0.00000 -0.00003 -0.00003 0.77041 A28 1.03764 0.00000 0.00000 -0.00003 -0.00003 1.03761 A29 0.95656 0.00000 0.00000 -0.00005 -0.00005 0.95651 A30 0.77042 0.00000 0.00000 -0.00002 -0.00002 0.77041 A31 2.07703 0.00000 0.00000 0.00005 0.00005 2.07707 A32 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A33 2.22231 0.00000 0.00000 -0.00003 -0.00003 2.22228 A34 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A35 2.28763 0.00000 0.00000 0.00000 0.00000 2.28763 A36 1.51993 0.00000 0.00000 -0.00012 -0.00012 1.51981 A37 1.49286 0.00000 0.00000 0.00011 0.00011 1.49297 A38 1.43551 0.00000 0.00000 0.00018 0.00018 1.43568 A39 2.14085 0.00000 0.00000 0.00007 0.00007 2.14092 A40 0.85166 0.00000 0.00000 0.00002 0.00002 0.85169 A41 0.85933 0.00000 0.00000 -0.00003 -0.00003 0.85930 A42 0.76078 0.00000 0.00000 -0.00001 -0.00001 0.76077 A43 0.76080 0.00000 0.00000 -0.00003 -0.00003 0.76077 A44 0.85174 0.00000 0.00000 -0.00005 -0.00005 0.85169 A45 1.51974 0.00000 0.00000 0.00007 0.00007 1.51981 A46 1.43580 0.00000 0.00000 -0.00012 -0.00012 1.43568 A47 2.22229 0.00000 0.00000 -0.00002 -0.00002 2.22228 A48 0.85935 0.00000 0.00000 -0.00005 -0.00005 0.85930 A49 1.49302 0.00000 0.00000 -0.00005 -0.00005 1.49297 A50 2.14102 0.00000 0.00000 -0.00010 -0.00010 2.14092 A51 2.28768 0.00000 0.00000 -0.00004 -0.00004 2.28763 A52 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A53 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A54 2.07474 0.00000 0.00000 0.00001 0.00001 2.07474 A55 0.93492 0.00000 0.00000 -0.00003 -0.00003 0.93489 A56 1.03765 0.00000 0.00000 -0.00004 -0.00004 1.03761 A57 1.67949 0.00000 0.00000 -0.00005 -0.00005 1.67943 A58 1.90955 0.00000 0.00000 0.00007 0.00007 1.90962 A59 0.77044 0.00000 0.00000 -0.00004 -0.00004 0.77041 A60 1.03765 0.00000 0.00000 -0.00004 -0.00004 1.03761 A61 0.95657 0.00000 0.00000 -0.00006 -0.00006 0.95651 A62 1.86642 0.00000 0.00000 -0.00002 -0.00002 1.86640 A63 1.51511 0.00000 0.00000 0.00009 0.00009 1.51520 A64 0.77042 0.00000 0.00000 -0.00001 -0.00001 0.77041 A65 2.13767 0.00000 0.00000 0.00000 0.00000 2.13767 A66 1.67937 0.00000 0.00000 0.00006 0.00006 1.67943 A67 1.90969 0.00000 0.00000 -0.00007 -0.00007 1.90962 A68 1.86641 0.00000 0.00000 0.00000 0.00000 1.86640 A69 1.51527 0.00000 0.00000 -0.00007 -0.00007 1.51520 A70 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A71 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A72 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A73 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A74 0.85933 0.00000 0.00000 -0.00002 -0.00002 0.85930 A75 2.28765 0.00000 0.00000 -0.00001 -0.00001 2.28763 A76 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A77 2.22232 0.00000 0.00000 -0.00004 -0.00004 2.22228 A78 1.51994 0.00000 0.00000 -0.00013 -0.00013 1.51981 A79 1.43550 0.00000 0.00000 0.00019 0.00019 1.43568 A80 1.49288 0.00000 0.00000 0.00010 0.00010 1.49297 A81 2.14084 0.00000 0.00000 0.00008 0.00008 2.14092 A82 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A83 2.07482 0.00000 0.00000 -0.00008 -0.00008 2.07474 A84 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -3.10273 0.00000 0.00000 0.00005 0.00005 -3.10268 D2 -0.31565 0.00000 0.00000 0.00008 0.00008 -0.31556 D3 -2.33965 0.00000 0.00000 0.00013 0.00013 -2.33952 D4 -1.98401 0.00000 0.00000 0.00017 0.00017 -1.98384 D5 0.62501 0.00000 0.00000 0.00002 0.00002 0.62503 D6 -2.87109 0.00000 0.00000 0.00005 0.00005 -2.87103 D7 1.38810 0.00000 0.00000 0.00010 0.00010 1.38819 D8 1.74373 0.00000 0.00000 0.00014 0.00014 1.74388 D9 -1.17499 0.00000 0.00000 0.00017 0.00017 -1.17482 D10 1.61210 0.00000 0.00000 0.00020 0.00020 1.61230 D11 -0.41191 0.00000 0.00000 0.00025 0.00025 -0.41166 D12 -0.05627 0.00000 0.00000 0.00030 0.00030 -0.05597 D13 2.54991 0.00000 0.00000 -0.00001 -0.00001 2.54989 D14 3.00877 0.00000 0.00000 0.00001 0.00001 3.00879 D15 2.15572 0.00000 0.00000 -0.00016 -0.00016 2.15555 D16 -1.98350 0.00000 0.00000 -0.00016 -0.00016 -1.98366 D17 3.09911 0.00000 0.00000 0.00019 0.00019 3.09930 D18 -2.72521 0.00000 0.00000 0.00022 0.00022 -2.72499 D19 2.70492 0.00000 0.00000 0.00004 0.00004 2.70496 D20 -1.43430 0.00000 0.00000 0.00005 0.00005 -1.43425 D21 2.07078 0.00000 0.00000 0.00019 0.00019 2.07097 D22 2.52965 0.00000 0.00000 0.00021 0.00021 2.52987 D23 1.67659 0.00000 0.00000 0.00004 0.00004 1.67663 D24 -2.46263 0.00000 0.00000 0.00005 0.00005 -2.46258 D25 2.02955 0.00000 0.00000 -0.00015 -0.00015 2.02941 D26 3.10259 0.00000 0.00000 0.00009 0.00009 3.10268 D27 -0.62511 0.00000 0.00000 0.00007 0.00007 -0.62503 D28 1.17456 0.00000 0.00000 0.00026 0.00026 1.17482 D29 0.31550 0.00000 0.00000 0.00007 0.00007 0.31556 D30 2.87099 0.00000 0.00000 0.00004 0.00004 2.87103 D31 -1.61253 0.00000 0.00000 0.00023 0.00023 -1.61230 D32 2.33940 0.00000 0.00000 0.00012 0.00012 2.33952 D33 -1.38829 0.00000 0.00000 0.00010 0.00010 -1.38819 D34 0.41138 0.00000 0.00000 0.00028 0.00028 0.41166 D35 1.98367 0.00000 0.00000 0.00017 0.00017 1.98384 D36 -1.74403 0.00000 0.00000 0.00015 0.00015 -1.74388 D37 0.05564 0.00000 0.00000 0.00033 0.00033 0.05597 D38 2.70493 0.00000 0.00000 0.00003 0.00003 2.70496 D39 1.67660 0.00000 0.00000 0.00003 0.00003 1.67663 D40 2.15572 0.00000 0.00000 -0.00017 -0.00017 2.15555 D41 -1.43429 0.00000 0.00000 0.00004 0.00004 -1.43425 D42 -2.46261 0.00000 0.00000 0.00003 0.00003 -2.46258 D43 -1.98350 0.00000 0.00000 -0.00016 -0.00016 -1.98366 D44 3.09912 0.00000 0.00000 0.00018 0.00018 3.09930 D45 2.07080 0.00000 0.00000 0.00018 0.00018 2.07097 D46 2.54991 0.00000 0.00000 -0.00002 -0.00002 2.54989 D47 -2.72520 0.00000 0.00000 0.00021 0.00021 -2.72499 D48 2.52966 0.00000 0.00000 0.00020 0.00020 2.52987 D49 3.00878 0.00000 0.00000 0.00001 0.00001 3.00879 D50 0.90264 0.00000 0.00000 0.00017 0.00017 0.90281 D51 -2.41961 0.00000 0.00000 -0.00003 -0.00003 -2.41965 D52 2.41962 0.00000 0.00000 0.00002 0.00002 2.41965 D53 -3.14140 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D54 -1.69784 0.00000 0.00000 0.00014 0.00014 -1.69770 D55 3.14140 0.00000 0.00000 0.00019 0.00019 3.14159 D56 -2.41963 0.00000 0.00000 -0.00002 -0.00002 -2.41965 D57 3.14141 0.00000 0.00000 0.00018 0.00018 3.14159 D58 1.69746 0.00000 0.00000 0.00024 0.00024 1.69770 D59 2.41962 0.00000 0.00000 0.00003 0.00003 2.41965 D60 -2.70506 0.00000 0.00000 0.00010 0.00010 -2.70496 D61 -1.67671 0.00000 0.00000 0.00008 0.00008 -1.67663 D62 -2.15530 0.00000 0.00000 -0.00025 -0.00025 -2.15555 D63 1.43416 0.00000 0.00000 0.00009 0.00009 1.43425 D64 2.46251 0.00000 0.00000 0.00007 0.00007 2.46258 D65 1.98392 0.00000 0.00000 -0.00026 -0.00026 1.98366 D66 -3.09953 0.00000 0.00000 0.00022 0.00022 -3.09930 D67 -2.07118 0.00000 0.00000 0.00021 0.00021 -2.07097 D68 -2.54977 0.00000 0.00000 -0.00012 -0.00012 -2.54989 D69 2.72475 0.00000 0.00000 0.00024 0.00024 2.72499 D70 -2.53009 0.00000 0.00000 0.00022 0.00022 -2.52987 D71 -3.00868 0.00000 0.00000 -0.00011 -0.00011 -3.00879 D72 -2.54978 0.00000 0.00000 -0.00012 -0.00012 -2.54989 D73 -3.00868 0.00000 0.00000 -0.00011 -0.00011 -3.00879 D74 -2.15531 0.00000 0.00000 -0.00025 -0.00025 -2.15555 D75 1.98391 0.00000 0.00000 -0.00025 -0.00025 1.98366 D76 -3.09952 0.00000 0.00000 0.00022 0.00022 -3.09930 D77 2.72476 0.00000 0.00000 0.00023 0.00023 2.72499 D78 -2.70506 0.00000 0.00000 0.00009 0.00009 -2.70496 D79 1.43416 0.00000 0.00000 0.00009 0.00009 1.43425 D80 -2.07118 0.00000 0.00000 0.00021 0.00021 -2.07097 D81 -2.53008 0.00000 0.00000 0.00022 0.00022 -2.52987 D82 -1.67671 0.00000 0.00000 0.00008 0.00008 -1.67663 D83 2.46251 0.00000 0.00000 0.00007 0.00007 2.46258 D84 2.02917 0.00000 0.00000 0.00023 0.00023 2.02941 D85 0.90301 0.00000 0.00000 -0.00019 -0.00019 0.90281 D86 -0.41191 0.00000 0.00000 0.00025 0.00025 -0.41166 D87 -0.05627 0.00000 0.00000 0.00030 0.00030 -0.05597 D88 -1.17499 0.00000 0.00000 0.00017 0.00017 -1.17482 D89 1.61209 0.00000 0.00000 0.00021 0.00021 1.61230 D90 -2.33967 0.00000 0.00000 0.00015 0.00015 -2.33952 D91 -1.98403 0.00000 0.00000 0.00019 0.00019 -1.98384 D92 -3.10275 0.00000 0.00000 0.00006 0.00006 -3.10268 D93 -0.31567 0.00000 0.00000 0.00011 0.00011 -0.31556 D94 1.38812 0.00000 0.00000 0.00008 0.00008 1.38819 D95 1.74375 0.00000 0.00000 0.00012 0.00012 1.74388 D96 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D97 -2.87107 0.00000 0.00000 0.00003 0.00003 -2.87103 D98 0.41139 0.00000 0.00000 0.00027 0.00027 0.41166 D99 2.33942 0.00000 0.00000 0.00010 0.00010 2.33952 D100 -1.38829 0.00000 0.00000 0.00010 0.00010 -1.38819 D101 0.05566 0.00000 0.00000 0.00032 0.00032 0.05597 D102 1.98369 0.00000 0.00000 0.00014 0.00014 1.98384 D103 -1.74402 0.00000 0.00000 0.00015 0.00015 -1.74388 D104 1.17456 0.00000 0.00000 0.00026 0.00026 1.17482 D105 3.10260 0.00000 0.00000 0.00009 0.00009 3.10268 D106 -0.62512 0.00000 0.00000 0.00009 0.00009 -0.62503 D107 -1.61252 0.00000 0.00000 0.00022 0.00022 -1.61230 D108 0.31552 0.00000 0.00000 0.00005 0.00005 0.31556 D109 2.87099 0.00000 0.00000 0.00005 0.00005 2.87103 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000471 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-4.233596D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0203 -DE/DX = 0.0 ! ! R5 R(1,10) 2.457 -DE/DX = 0.0 ! ! R6 R(1,11) 2.3922 -DE/DX = 0.0 ! ! R7 R(1,12) 2.6767 -DE/DX = 0.0 ! ! R8 R(2,9) 2.457 -DE/DX = 0.0 ! ! R9 R(3,9) 2.3922 -DE/DX = 0.0 ! ! R10 R(3,12) 2.7767 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R13 R(4,9) 2.6766 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7767 -DE/DX = 0.0 ! ! R15 R(4,12) 2.879 -DE/DX = 0.0 ! ! R16 R(4,13) 2.6768 -DE/DX = 0.0 ! ! R17 R(4,16) 2.777 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R20 R(5,12) 2.6768 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0204 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4571 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3922 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R25 R(8,12) 2.777 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3922 -DE/DX = 0.0 ! ! R27 R(9,10) 1.076 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R29 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R30 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R32 R(13,15) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8181 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0069 -DE/DX = 0.0 ! ! A3 A(2,1,10) 87.0744 -DE/DX = 0.0 ! ! A4 A(2,1,11) 85.5438 -DE/DX = 0.0 ! ! A5 A(2,1,12) 131.0735 -DE/DX = 0.0 ! ! A6 A(3,1,4) 118.8747 -DE/DX = 0.0 ! ! A7 A(3,1,10) 82.2642 -DE/DX = 0.0 ! ! A8 A(3,1,11) 122.67 -DE/DX = 0.0 ! ! A9 A(4,1,10) 127.3272 -DE/DX = 0.0 ! ! A10 A(10,1,11) 43.5906 -DE/DX = 0.0 ! ! A11 A(10,1,12) 48.8007 -DE/DX = 0.0 ! ! A12 A(11,1,12) 49.2366 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.5016 -DE/DX = 0.0 ! ! A14 A(1,4,6) 118.191 -DE/DX = 0.0 ! ! A15 A(1,4,13) 96.2216 -DE/DX = 0.0 ! ! A16 A(1,4,16) 106.9382 -DE/DX = 0.0 ! ! A17 A(5,4,6) 118.1908 -DE/DX = 0.0 ! ! A18 A(5,4,9) 96.2282 -DE/DX = 0.0 ! ! A19 A(5,4,11) 106.9381 -DE/DX = 0.0 ! ! A20 A(6,4,9) 109.4088 -DE/DX = 0.0 ! ! A21 A(6,4,11) 86.8091 -DE/DX = 0.0 ! ! A22 A(6,4,12) 122.4792 -DE/DX = 0.0 ! ! A23 A(6,4,13) 109.4171 -DE/DX = 0.0 ! ! A24 A(6,4,16) 86.8186 -DE/DX = 0.0 ! ! A25 A(9,4,13) 53.5669 -DE/DX = 0.0 ! ! A26 A(9,4,16) 59.4534 -DE/DX = 0.0 ! ! A27 A(11,4,12) 44.143 -DE/DX = 0.0 ! ! A28 A(11,4,13) 59.4525 -DE/DX = 0.0 ! ! A29 A(11,4,16) 54.8071 -DE/DX = 0.0 ! ! A30 A(12,4,16) 44.142 -DE/DX = 0.0 ! ! A31 A(4,5,7) 119.005 -DE/DX = 0.0 ! ! A32 A(4,5,8) 118.8775 -DE/DX = 0.0 ! ! A33 A(4,5,15) 127.3287 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8186 -DE/DX = 0.0 ! ! A35 A(7,5,12) 131.0716 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0855 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5347 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2486 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6614 -DE/DX = 0.0 ! ! A40 A(12,5,15) 48.7967 -DE/DX = 0.0 ! ! A41 A(12,5,16) 49.2359 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5898 -DE/DX = 0.0 ! ! A43 A(2,9,3) 43.5907 -DE/DX = 0.0 ! ! A44 A(2,9,4) 48.801 -DE/DX = 0.0 ! ! A45 A(2,9,10) 87.0748 -DE/DX = 0.0 ! ! A46 A(2,9,11) 82.2655 -DE/DX = 0.0 ! ! A47 A(2,9,12) 127.3281 -DE/DX = 0.0 ! ! A48 A(3,9,4) 49.2371 -DE/DX = 0.0 ! ! A49 A(3,9,10) 85.5439 -DE/DX = 0.0 ! ! A50 A(3,9,11) 122.6714 -DE/DX = 0.0 ! ! A51 A(4,9,10) 131.0742 -DE/DX = 0.0 ! ! A52 A(10,9,11) 113.8183 -DE/DX = 0.0 ! ! A53 A(10,9,12) 119.0065 -DE/DX = 0.0 ! ! A54 A(11,9,12) 118.8736 -DE/DX = 0.0 ! ! A55 A(1,12,5) 53.5668 -DE/DX = 0.0 ! ! A56 A(1,12,8) 59.453 -DE/DX = 0.0 ! ! A57 A(1,12,13) 96.2276 -DE/DX = 0.0 ! ! A58 A(1,12,14) 109.4091 -DE/DX = 0.0 ! ! A59 A(3,12,4) 44.1431 -DE/DX = 0.0 ! ! A60 A(3,12,5) 59.4529 -DE/DX = 0.0 ! ! A61 A(3,12,8) 54.8074 -DE/DX = 0.0 ! ! A62 A(3,12,13) 106.9381 -DE/DX = 0.0 ! ! A63 A(3,12,14) 86.8094 -DE/DX = 0.0 ! ! A64 A(4,12,8) 44.1417 -DE/DX = 0.0 ! ! A65 A(4,12,14) 122.4792 -DE/DX = 0.0 ! ! A66 A(5,12,9) 96.2209 -DE/DX = 0.0 ! ! A67 A(5,12,14) 109.4171 -DE/DX = 0.0 ! ! A68 A(8,12,9) 106.9373 -DE/DX = 0.0 ! ! A69 A(8,12,14) 86.8188 -DE/DX = 0.0 ! ! A70 A(9,12,13) 120.5006 -DE/DX = 0.0 ! ! A71 A(9,12,14) 118.1915 -DE/DX = 0.0 ! ! A72 A(13,12,14) 118.191 -DE/DX = 0.0 ! ! A73 A(4,13,7) 48.7972 -DE/DX = 0.0 ! ! A74 A(4,13,8) 49.2357 -DE/DX = 0.0 ! ! A75 A(4,13,15) 131.0725 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5899 -DE/DX = 0.0 ! ! A77 A(7,13,12) 127.3295 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0861 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2481 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5357 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.661 -DE/DX = 0.0 ! ! A82 A(12,13,15) 119.004 -DE/DX = 0.0 ! ! A83 A(12,13,16) 118.8785 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8181 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7736 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0852 -DE/DX = 0.0 ! ! D3 D(2,1,4,13) -134.052 -DE/DX = 0.0 ! ! D4 D(2,1,4,16) -113.6755 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 35.8104 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -164.5012 -DE/DX = 0.0 ! ! D7 D(3,1,4,13) 79.532 -DE/DX = 0.0 ! ! D8 D(3,1,4,16) 99.9085 -DE/DX = 0.0 ! ! D9 D(10,1,4,5) -67.322 -DE/DX = 0.0 ! ! D10 D(10,1,4,6) 92.3664 -DE/DX = 0.0 ! ! D11 D(10,1,4,13) -23.6004 -DE/DX = 0.0 ! ! D12 D(10,1,4,16) -3.2239 -DE/DX = 0.0 ! ! D13 D(2,1,12,5) 146.099 -DE/DX = 0.0 ! ! D14 D(2,1,12,8) 172.3901 -DE/DX = 0.0 ! ! D15 D(2,1,12,13) 123.5134 -DE/DX = 0.0 ! ! D16 D(2,1,12,14) -113.6464 -DE/DX = 0.0 ! ! D17 D(10,1,12,5) 177.5661 -DE/DX = 0.0 ! ! D18 D(10,1,12,8) -156.1428 -DE/DX = 0.0 ! ! D19 D(10,1,12,13) 154.9805 -DE/DX = 0.0 ! ! D20 D(10,1,12,14) -82.1793 -DE/DX = 0.0 ! ! D21 D(11,1,12,5) 118.6472 -DE/DX = 0.0 ! ! D22 D(11,1,12,8) 144.9383 -DE/DX = 0.0 ! ! D23 D(11,1,12,13) 96.0616 -DE/DX = 0.0 ! ! D24 D(11,1,12,14) -141.0982 -DE/DX = 0.0 ! ! D25 D(1,3,9,12) 116.2849 -DE/DX = 0.0 ! ! D26 D(1,4,5,7) 177.7652 -DE/DX = 0.0 ! ! D27 D(1,4,5,8) -35.8159 -DE/DX = 0.0 ! ! D28 D(1,4,5,15) 67.2974 -DE/DX = 0.0 ! ! D29 D(6,4,5,7) 18.0768 -DE/DX = 0.0 ! ! D30 D(6,4,5,8) 164.4956 -DE/DX = 0.0 ! ! D31 D(6,4,5,15) -92.3911 -DE/DX = 0.0 ! ! D32 D(9,4,5,7) 134.038 -DE/DX = 0.0 ! ! D33 D(9,4,5,8) -79.5432 -DE/DX = 0.0 ! ! D34 D(9,4,5,15) 23.5701 -DE/DX = 0.0 ! ! D35 D(11,4,5,7) 113.6557 -DE/DX = 0.0 ! ! D36 D(11,4,5,8) -99.9254 -DE/DX = 0.0 ! ! D37 D(11,4,5,15) 3.1878 -DE/DX = 0.0 ! ! D38 D(5,4,9,2) 154.9811 -DE/DX = 0.0 ! ! D39 D(5,4,9,3) 96.0624 -DE/DX = 0.0 ! ! D40 D(5,4,9,10) 123.5139 -DE/DX = 0.0 ! ! D41 D(6,4,9,2) -82.1787 -DE/DX = 0.0 ! ! D42 D(6,4,9,3) -141.0974 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) -113.6459 -DE/DX = 0.0 ! ! D44 D(13,4,9,2) 177.5665 -DE/DX = 0.0 ! ! D45 D(13,4,9,3) 118.6478 -DE/DX = 0.0 ! ! D46 D(13,4,9,10) 146.0993 -DE/DX = 0.0 ! ! D47 D(16,4,9,2) -156.1423 -DE/DX = 0.0 ! ! D48 D(16,4,9,3) 144.939 -DE/DX = 0.0 ! ! D49 D(16,4,9,10) 172.3905 -DE/DX = 0.0 ! ! D50 D(9,4,11,1) 51.7176 -DE/DX = 0.0 ! ! D51 D(6,4,12,3) -138.6336 -DE/DX = 0.0 ! ! D52 D(6,4,12,8) 138.6343 -DE/DX = 0.0 ! ! D53 D(6,4,12,14) -179.9892 -DE/DX = 0.0 ! ! D54 D(11,4,12,3) -97.279 -DE/DX = 0.0 ! ! D55 D(11,4,12,8) 179.9889 -DE/DX = 0.0 ! ! D56 D(11,4,12,14) -138.6346 -DE/DX = 0.0 ! ! D57 D(16,4,12,3) 179.9896 -DE/DX = 0.0 ! ! D58 D(16,4,12,8) 97.2575 -DE/DX = 0.0 ! ! D59 D(16,4,12,14) 138.634 -DE/DX = 0.0 ! ! D60 D(1,4,13,7) -154.9886 -DE/DX = 0.0 ! ! D61 D(1,4,13,8) -96.0685 -DE/DX = 0.0 ! ! D62 D(1,4,13,15) -123.4899 -DE/DX = 0.0 ! ! D63 D(6,4,13,7) 82.1714 -DE/DX = 0.0 ! ! D64 D(6,4,13,8) 141.0914 -DE/DX = 0.0 ! ! D65 D(6,4,13,15) 113.6701 -DE/DX = 0.0 ! ! D66 D(9,4,13,7) -177.5899 -DE/DX = 0.0 ! ! D67 D(9,4,13,8) -118.6699 -DE/DX = 0.0 ! ! D68 D(9,4,13,15) -146.0912 -DE/DX = 0.0 ! ! D69 D(11,4,13,7) 156.1165 -DE/DX = 0.0 ! ! D70 D(11,4,13,8) -144.9634 -DE/DX = 0.0 ! ! D71 D(11,4,13,15) -172.3848 -DE/DX = 0.0 ! ! D72 D(7,5,12,1) -146.0916 -DE/DX = 0.0 ! ! D73 D(7,5,12,3) -172.3848 -DE/DX = 0.0 ! ! D74 D(7,5,12,9) -123.4901 -DE/DX = 0.0 ! ! D75 D(7,5,12,14) 113.6695 -DE/DX = 0.0 ! ! D76 D(15,5,12,1) -177.5897 -DE/DX = 0.0 ! ! D77 D(15,5,12,3) 156.1171 -DE/DX = 0.0 ! ! D78 D(15,5,12,9) -154.9882 -DE/DX = 0.0 ! ! D79 D(15,5,12,14) 82.1714 -DE/DX = 0.0 ! ! D80 D(16,5,12,1) -118.6697 -DE/DX = 0.0 ! ! D81 D(16,5,12,3) -144.9629 -DE/DX = 0.0 ! ! D82 D(16,5,12,9) -96.0683 -DE/DX = 0.0 ! ! D83 D(16,5,12,14) 141.0914 -DE/DX = 0.0 ! ! D84 D(13,5,16,4) 116.263 -DE/DX = 0.0 ! ! D85 D(5,8,12,13) 51.7385 -DE/DX = 0.0 ! ! D86 D(2,9,12,5) -23.6007 -DE/DX = 0.0 ! ! D87 D(2,9,12,8) -3.2243 -DE/DX = 0.0 ! ! D88 D(2,9,12,13) -67.3218 -DE/DX = 0.0 ! ! D89 D(2,9,12,14) 92.366 -DE/DX = 0.0 ! ! D90 D(10,9,12,5) -134.0532 -DE/DX = 0.0 ! ! D91 D(10,9,12,8) -113.6768 -DE/DX = 0.0 ! ! D92 D(10,9,12,13) -177.7743 -DE/DX = 0.0 ! ! D93 D(10,9,12,14) -18.0865 -DE/DX = 0.0 ! ! D94 D(11,9,12,5) 79.5332 -DE/DX = 0.0 ! ! D95 D(11,9,12,8) 99.9096 -DE/DX = 0.0 ! ! D96 D(11,9,12,13) 35.8121 -DE/DX = 0.0 ! ! D97 D(11,9,12,14) -164.5002 -DE/DX = 0.0 ! ! D98 D(1,12,13,7) 23.5707 -DE/DX = 0.0 ! ! D99 D(1,12,13,15) 134.0391 -DE/DX = 0.0 ! ! D100 D(1,12,13,16) -79.5432 -DE/DX = 0.0 ! ! D101 D(3,12,13,7) 3.1889 -DE/DX = 0.0 ! ! D102 D(3,12,13,15) 113.6573 -DE/DX = 0.0 ! ! D103 D(3,12,13,16) -99.925 -DE/DX = 0.0 ! ! D104 D(9,12,13,7) 67.2973 -DE/DX = 0.0 ! ! D105 D(9,12,13,15) 177.7658 -DE/DX = 0.0 ! ! D106 D(9,12,13,16) -35.8166 -DE/DX = 0.0 ! ! D107 D(14,12,13,7) -92.3905 -DE/DX = 0.0 ! ! D108 D(14,12,13,15) 18.0779 -DE/DX = 0.0 ! ! D109 D(14,12,13,16) 164.4956 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP60|Freq|RHF|3-21G|C6H10|JT2010|31-Oct-2012|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair_optfre| |0,1|C,-0.144155977,0.9018370563,-0.2609645906|H,-0.3301566852,1.88176 92334,0.1426536916|H,-0.3325435184,0.8241655167,-1.315703512|C,-0.3612 062099,-0.2102300304,0.5429867338|C,-0.0873507443,-1.4871588568,0.0691 492938|H,-0.4184145092,-0.0645173224,1.6073887472|H,-0.2299202785,-2.3 285570806,0.7245046058|H,-0.272422569,-1.7072039656,-0.9659018583|C,1. 8716508322,0.9316525262,-0.3923577066|H,2.0143251153,1.7731978479,-1.0 475020671|H,2.0566793372,1.1514397258,0.642756711|C,2.1455555465,-0.34 52149627,-0.8664245522|C,1.9285378094,-1.4573912519,-0.0626616866|H,2. 2027606007,-0.4907582631,-1.9308493393|H,2.1144588744,-2.4372388013,-0 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 17:52:38 2012.