Entering Link 1 = C:\G09W\l1.exe PID= 4316. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 ****************************************** --------------------------------------------------------- # 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 TS Guess -------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.10492 2.63508 0.78212 C 2.6712 1.98662 -0.30733 H 1.9844 2.14092 1.72602 H 1.77059 3.65313 0.70986 C 2.85568 2.56782 -1.55482 H 2.98778 0.96701 -0.17628 H 3.29874 2.02317 -2.36521 H 2.55886 3.58251 -1.74383 C 0.20425 2.13887 -0.1971 C 0.39431 2.7386 -1.43495 H -0.22395 2.67759 0.62516 H 0.48164 1.11524 -0.02778 C 0.94229 2.09867 -2.53871 H 0.09755 3.76649 -1.54613 H 1.06812 2.60721 -3.47425 H 1.25655 1.07303 -2.48637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1949 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.8022 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3345 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3666 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.4741 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.6498 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.3731 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.825 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7539 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.6206 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.3599 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7075 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.4702 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.2021 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.6232 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3789 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.364 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.3437 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3339 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3885 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4197 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.2589 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 130.1591 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 87.4468 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.8822 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 70.5899 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 111.8519 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 48.4833 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 48.2602 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 45.9284 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 124.3054 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 110.5859 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 124.4886 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 98.4383 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 112.4644 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 110.2656 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 125.0128 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 84.787 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 108.2977 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.1657 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 54.7265 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 62.8364 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 50.321 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 46.8448 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 62.8027 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 59.8306 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 124.969 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.4591 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 118.9166 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 74.7036 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 70.2838 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 70.6525 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 109.8135 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 49.8688 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 52.6014 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 42.6794 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 49.8646 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 52.7559 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 117.5989 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 42.826 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 124.1174 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 73.0291 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 73.1178 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 69.3869 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 112.3068 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 121.4197 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 117.4591 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 55.0802 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 63.4988 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 111.7766 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 106.5891 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 47.3096 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 50.5557 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 123.5219 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 63.5957 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 60.877 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 125.7862 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 84.2229 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 98.615 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.6311 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 113.5427 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 84.0931 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 124.3054 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 47.989 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 48.1099 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 129.5057 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 45.9627 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 110.4719 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.8338 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 70.9888 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.0856 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 112.8233 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 121.4197 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 121.1212 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 125.2902 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) 105.7343 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -54.7098 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) -74.2658 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) 79.5339 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) -100.4661 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) 24.8241 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) 5.2682 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) -141.7351 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) -169.9946 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -114.3367 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) 115.5821 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) -176.1618 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) 155.5787 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) -148.7634 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) 81.1554 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) -113.2336 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) -141.4932 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) -85.8353 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) 144.0835 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) -87.1342 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) -180.0 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) 92.8658 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) -118.3202 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) 61.6798 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) -25.4544 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) -96.1565 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) 83.8435 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) -3.2908 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) -151.2973 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) -95.6357 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) -121.9388 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) 84.7736 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) 140.4352 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 114.1321 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) -176.6713 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) -121.0097 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -147.3128 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) 159.1342 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) -145.2042 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) -171.5073 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) 140.2864 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) -135.3663 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) 179.4504 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) 96.7808 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) -178.8719 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 135.9448 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -179.9545 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) -95.6072 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) -140.7905 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) -60.5491 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) 149.4748 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) 86.1425 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) 113.4349 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) -80.0024 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) -143.3346 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) -116.0423 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) 177.7017 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) 114.3695 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) 141.6618 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) -153.8903 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) 142.7774 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) 170.0697 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) -116.7688 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) 147.2675 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) 171.4407 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) 120.4431 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) -115.8019 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) 177.9646 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) -157.8622 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) 151.1402 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) -85.1048 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) 122.4256 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) 146.5987 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) 95.6011 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) -140.6438 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) -115.9811 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) -62.5018 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) 27.6263 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) 5.8834 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) 89.9588 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) -90.0412 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) 117.6675 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) 95.9246 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) -180.0 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) -62.3325 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) -84.0754 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) -23.5555 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) -123.9705 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) 56.0295 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) -3.5003 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) -103.9153 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) 76.0847 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) -79.585 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 0.0 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) 100.415 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) 0.0 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -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 2.104918 2.635077 0.782118 2 6 0 2.671199 1.986619 -0.307330 3 1 0 1.984400 2.140917 1.726019 4 1 0 1.770587 3.653135 0.709856 5 6 0 2.855681 2.567816 -1.554824 6 1 0 2.987782 0.967006 -0.176279 7 1 0 3.298743 2.023166 -2.365207 8 1 0 2.558856 3.582514 -1.743833 9 6 0 0.204246 2.138871 -0.197101 10 6 0 0.394315 2.738595 -1.434951 11 1 0 -0.223947 2.677586 0.625155 12 1 0 0.481637 1.115238 -0.027780 13 6 0 0.942286 2.098671 -2.538713 14 1 0 0.097546 3.766494 -1.546135 15 1 0 1.068123 2.607208 -3.474246 16 1 0 1.256548 1.073029 -2.486372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 1.072226 2.151745 0.000000 4 H 1.073983 2.150126 1.834422 0.000000 5 C 2.455497 1.388549 3.421302 2.735712 0.000000 6 H 2.116704 1.075644 2.450220 3.079300 2.116704 7 H 3.421302 2.151745 4.298778 3.801062 1.072226 8 H 2.735712 2.150126 3.801062 2.578166 1.073983 9 C 2.194913 2.474104 2.620561 2.359871 3.009571 10 C 2.802190 2.649755 3.588498 2.707527 2.470194 11 H 2.334535 3.119108 2.525214 2.221943 3.774714 12 H 2.366619 2.373107 2.527078 2.940479 3.174576 13 C 3.559123 2.825025 4.390412 3.695354 2.202093 14 H 3.275729 3.365454 4.112141 2.810944 3.007360 15 H 4.380908 3.603380 5.300919 4.369683 2.623184 16 H 3.720585 2.753926 4.406176 4.139692 2.378949 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079300 1.834422 0.000000 9 C 3.020228 3.780209 3.165545 0.000000 10 C 3.383616 3.132558 2.343682 1.388549 0.000000 11 H 3.726068 4.666891 3.764969 1.072226 2.151745 12 H 2.514913 3.771469 3.653372 1.073983 2.150126 13 C 3.323524 2.364041 2.333864 2.455497 1.388549 14 H 4.250541 3.736005 2.476081 2.116704 1.075644 15 H 4.153546 2.558660 2.483513 3.421302 2.151745 16 H 2.888762 2.255659 2.923163 2.735712 2.150126 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 3.421302 2.735712 0.000000 14 H 2.450220 3.079300 2.116704 0.000000 15 H 4.298778 3.801062 1.072226 2.450220 0.000000 16 H 3.801062 2.578166 1.073983 3.079300 1.834422 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 -1.753714 -0.088378 -0.266483 2 6 0 -0.947155 0.875051 0.324562 3 1 0 -2.586622 -0.516843 0.255389 4 1 0 -1.565468 -0.432684 -1.266211 5 6 0 0.144516 1.468989 -0.294760 6 1 0 -1.183566 1.181429 1.328182 7 1 0 0.736561 2.209600 0.205884 8 1 0 0.427591 1.202484 -1.295901 9 6 0 -0.144243 -1.465098 0.309615 10 6 0 0.936374 -0.870604 -0.328281 11 1 0 -0.752782 -2.195901 -0.185638 12 1 0 -0.401856 -1.208896 1.320277 13 6 0 1.762956 0.080563 0.254909 14 1 0 1.147017 -1.166353 -1.340789 15 1 0 2.586103 0.510048 -0.281410 16 1 0 1.600621 0.413981 1.262838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9342448 3.7030161 2.4620465 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 231.4286759066 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) = -231.561395673 A.U. after 14 cycles Convg = 0.2702D-08 -V/T = 2.0015 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= 6.23D-02 8.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.20D-03 1.63D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.59D-05 1.30D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.77D-07 5.87D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.09D-09 4.43D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.28D-12 3.91D-07. Inverted reduced A of dimension 229 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 -- -11.18231 -11.18188 -11.15984 -11.15866 -11.15512 Alpha occ. eigenvalues -- -11.15448 -1.10059 -1.02883 -0.95178 -0.87369 Alpha occ. eigenvalues -- -0.76259 -0.75608 -0.65490 -0.64231 -0.61591 Alpha occ. eigenvalues -- -0.58193 -0.53777 -0.52322 -0.50299 -0.49917 Alpha occ. eigenvalues -- -0.47834 -0.30139 -0.26704 Alpha virt. eigenvalues -- 0.12348 0.20171 0.26985 0.27816 0.28090 Alpha virt. eigenvalues -- 0.29522 0.33213 0.34164 0.36471 0.37535 Alpha virt. eigenvalues -- 0.38446 0.39304 0.42467 0.52790 0.55439 Alpha virt. eigenvalues -- 0.58403 0.60402 0.87535 0.88247 0.93657 Alpha virt. eigenvalues -- 0.95245 0.96932 1.00549 1.03471 1.05158 Alpha virt. eigenvalues -- 1.06203 1.08901 1.13593 1.14484 1.20247 Alpha virt. eigenvalues -- 1.20959 1.29615 1.31071 1.31730 1.34921 Alpha virt. eigenvalues -- 1.36271 1.36959 1.41925 1.42229 1.42940 Alpha virt. eigenvalues -- 1.48694 1.58392 1.60802 1.64097 1.73052 Alpha virt. eigenvalues -- 1.77028 1.84931 2.14257 2.15244 2.26468 Alpha virt. eigenvalues -- 2.76003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.330563 0.446066 0.389551 0.397118 -0.094441 -0.039975 2 C 0.446066 5.350116 -0.046497 -0.048964 0.465427 0.405233 3 H 0.389551 -0.046497 0.452635 -0.020552 0.002304 -0.001204 4 H 0.397118 -0.048964 -0.020552 0.450303 0.001909 0.001805 5 C -0.094441 0.465427 0.002304 0.001909 5.400982 -0.037188 6 H -0.039975 0.405233 -0.001204 0.001805 -0.037188 0.453604 7 H 0.002363 -0.046696 -0.000044 0.000001 0.393927 -0.001335 8 H 0.001796 -0.051778 0.000011 0.001366 0.406020 0.001851 9 C 0.047903 -0.087459 -0.002916 -0.015126 -0.035838 0.000254 10 C -0.033814 -0.078920 0.000783 -0.002749 -0.088076 0.000758 11 H -0.009498 0.000200 -0.000522 -0.001728 0.000512 -0.000019 12 H -0.018208 -0.009981 -0.000156 0.001159 0.001045 0.000422 13 C -0.006087 -0.031762 -0.000003 0.000157 0.044592 0.000229 14 H 0.000237 0.000827 -0.000004 0.000558 0.000190 0.000001 15 H -0.000002 0.000737 0.000000 0.000001 -0.003060 -0.000004 16 H 0.000148 -0.002190 0.000001 0.000010 -0.013508 0.000451 7 8 9 10 11 12 1 C 0.002363 0.001796 0.047903 -0.033814 -0.009498 -0.018208 2 C -0.046696 -0.051778 -0.087459 -0.078920 0.000200 -0.009981 3 H -0.000044 0.000011 -0.002916 0.000783 -0.000522 -0.000156 4 H 0.000001 0.001366 -0.015126 -0.002749 -0.001728 0.001159 5 C 0.393927 0.406020 -0.035838 -0.088076 0.000512 0.001045 6 H -0.001335 0.001851 0.000254 0.000758 -0.000019 0.000422 7 H 0.459856 -0.020148 0.000495 0.000286 -0.000002 -0.000017 8 H -0.020148 0.465955 0.001020 -0.011646 -0.000022 0.000044 9 C 0.000495 0.001020 5.402310 0.462688 0.394037 0.404564 10 C 0.000286 -0.011646 0.462688 5.355866 -0.046933 -0.051465 11 H -0.000002 -0.000022 0.394037 -0.046933 0.460176 -0.019913 12 H -0.000017 0.000044 0.404564 -0.051465 -0.019913 0.463323 13 C -0.008073 -0.019908 -0.094288 0.449537 0.002362 0.001719 14 H -0.000016 0.000427 -0.037469 0.405012 -0.001311 0.001852 15 H -0.000452 -0.000184 0.002308 -0.046769 -0.000044 0.000011 16 H -0.001540 0.001144 0.001843 -0.049043 0.000000 0.001375 13 14 15 16 1 C -0.006087 0.000237 -0.000002 0.000148 2 C -0.031762 0.000827 0.000737 -0.002190 3 H -0.000003 -0.000004 0.000000 0.000001 4 H 0.000157 0.000558 0.000001 0.000010 5 C 0.044592 0.000190 -0.003060 -0.013508 6 H 0.000229 0.000001 -0.000004 0.000451 7 H -0.008073 -0.000016 -0.000452 -0.001540 8 H -0.019908 0.000427 -0.000184 0.001144 9 C -0.094288 -0.037469 0.002308 0.001843 10 C 0.449537 0.405012 -0.046769 -0.049043 11 H 0.002362 -0.001311 -0.000044 0.000000 12 H 0.001719 0.001852 0.000011 0.001375 13 C 5.327065 -0.039919 0.389740 0.396707 14 H -0.039919 0.453803 -0.001190 0.001809 15 H 0.389740 -0.001190 0.453289 -0.020476 16 H 0.396707 0.001809 -0.020476 0.448613 Mulliken atomic charges: 1 1 C -0.413720 2 C -0.264358 3 H 0.226612 4 H 0.234732 5 C -0.444796 6 H 0.215117 7 H 0.221395 8 H 0.224051 9 C -0.444326 10 C -0.265515 11 H 0.222704 12 H 0.224227 13 C -0.412068 14 H 0.215193 15 H 0.226097 16 H 0.234656 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047624 2 C -0.049242 5 C 0.000649 9 C 0.002605 10 C -0.050322 13 C 0.048685 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.814376 2 C -0.516575 3 H 0.553095 4 H 0.341152 5 C -0.844933 6 H 0.472925 7 H 0.481532 8 H 0.324453 9 C -0.842685 10 C -0.509871 11 H 0.476793 12 H 0.330480 13 C -0.818220 14 H 0.468218 15 H 0.550939 16 H 0.347071 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079871 2 C -0.043650 3 H 0.000000 4 H 0.000000 5 C -0.038948 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.035411 10 C -0.041652 11 H 0.000000 12 H 0.000000 13 C 0.079791 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.5539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0049 Y= -0.0254 Z= 0.0098 Tot= 0.0276 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2558 YY= -42.9845 ZZ= -36.8831 XY= 5.6909 XZ= -1.7253 YZ= 2.7562 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1187 YY= -3.6100 ZZ= 2.4914 XY= 5.6909 XZ= -1.7253 YZ= 2.7562 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0955 YYY= 0.0771 ZZZ= 0.0855 XYY= -0.1048 XXY= 0.0411 XXZ= 0.0830 XZZ= 0.1126 YZZ= -0.0921 YYZ= 0.1390 XYZ= -0.0983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3893 YYYY= -320.3335 ZZZZ= -90.9038 XXXY= 25.4715 XXXZ= -12.1671 YYYX= 21.9306 YYYZ= 13.2705 ZZZX= -3.4002 ZZZY= 5.9010 XXYY= -120.2537 XXZZ= -79.3932 YYZZ= -66.4268 XXYZ= 3.5710 YYXZ= -2.0039 ZZXY= 2.7235 N-N= 2.314286759066D+02 E-N=-1.001048582850D+03 KE= 2.312100567845D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.150 5.491 64.142 0.999 1.215 47.520 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 -0.024257904 -0.013569271 -0.039168527 2 6 0.061301754 0.021947643 0.007442495 3 1 0.002754113 0.001091736 0.000788709 4 1 0.017585200 0.003034620 0.006299809 5 6 -0.017687588 -0.013804512 0.000276924 6 1 -0.001093841 -0.000521602 0.000209647 7 1 0.013709020 0.005151053 0.004480213 8 1 0.021985168 0.002227033 0.005372186 9 6 0.018804954 0.014569036 0.001061554 10 6 -0.062787886 -0.022432049 -0.010445770 11 1 -0.015039889 -0.005312567 -0.004892669 12 1 -0.019938682 -0.001627148 -0.004855751 13 6 0.022929914 0.012083827 0.040098850 14 1 0.001075617 0.000572558 -0.000174422 15 1 -0.002616555 -0.000973558 -0.000709550 16 1 -0.016723395 -0.002436800 -0.005783699 ------------------------------------------------------------------- Cartesian Forces: Max 0.062787886 RMS 0.018629254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011743768 RMS 0.003410863 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 --- -0.02701 0.00268 0.00506 0.00618 0.00761 Eigenvalues --- 0.00794 0.00899 0.01005 0.01066 0.01170 Eigenvalues --- 0.01195 0.01262 0.01279 0.01311 0.01387 Eigenvalues --- 0.01616 0.01725 0.01946 0.02269 0.02451 Eigenvalues --- 0.03111 0.03440 0.03622 0.04456 0.05697 Eigenvalues --- 0.06341 0.06350 0.07649 0.18330 0.23415 Eigenvalues --- 0.23721 0.26357 0.26784 0.28541 0.28861 Eigenvalues --- 0.29907 0.31492 0.31841 0.32195 0.33631 Eigenvalues --- 0.39035 0.39104 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.28969 -0.28779 0.22962 -0.22811 -0.16624 D25 D93 D100 D7 R24 1 -0.16313 -0.13590 0.13579 0.13551 -0.13531 RFO step: Lambda0=1.586898764D-05 Lambda=-3.47854257D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.01562616 RMS(Int)= 0.00036177 Iteration 2 RMS(Cart)= 0.00016456 RMS(Int)= 0.00027611 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00027611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.01056 0.00000 -0.01468 -0.01397 2.61001 R2 2.02621 0.00066 0.00000 0.00204 0.00213 2.02834 R3 2.02953 -0.00264 0.00000 -0.00433 -0.00407 2.02547 R4 4.14778 -0.00004 0.00000 -0.02101 -0.02075 4.12704 R5 5.29537 -0.00783 0.00000 -0.03409 -0.03409 5.26129 R6 4.41163 0.00754 0.00000 0.06114 0.06108 4.47271 R7 4.47226 0.00025 0.00000 0.01110 0.01103 4.48329 R8 2.62398 -0.01082 0.00000 -0.01266 -0.01284 2.61113 R9 2.03267 0.00020 0.00000 -0.00006 -0.00006 2.03261 R10 4.67538 0.00789 0.00000 0.08280 0.08259 4.75797 R11 5.00731 0.00837 0.00000 0.07801 0.07810 5.08541 R12 4.48452 0.01002 0.00000 0.10954 0.10945 4.59397 R13 5.33852 -0.00838 0.00000 -0.04050 -0.04057 5.29795 R14 5.20417 -0.00177 0.00000 -0.00046 -0.00031 5.20385 R15 4.95214 -0.00055 0.00000 -0.02357 -0.02371 4.92843 R16 4.45951 0.00273 0.00000 0.02211 0.02183 4.48134 R17 5.11648 -0.00103 0.00000 0.00518 0.00539 5.12187 R18 2.02621 -0.00293 0.00000 -0.00238 -0.00230 2.02391 R19 2.02953 -0.00363 0.00000 -0.00539 -0.00558 2.02395 R20 4.66799 0.00787 0.00000 0.08228 0.08204 4.75003 R21 4.16135 0.00022 0.00000 -0.02852 -0.02827 4.13308 R22 4.95710 -0.00053 0.00000 -0.03028 -0.03045 4.92665 R23 4.49556 0.00280 0.00000 0.01710 0.01683 4.51239 R24 4.46739 0.00726 0.00000 0.05238 0.05239 4.51978 R25 4.42892 0.01068 0.00000 0.11760 0.11748 4.54640 R26 4.41036 0.00109 0.00000 0.01525 0.01514 4.42550 R27 2.62398 -0.01047 0.00000 -0.01425 -0.01445 2.60953 R28 2.02621 -0.00302 0.00000 -0.00257 -0.00246 2.02375 R29 2.02953 -0.00325 0.00000 -0.00481 -0.00503 2.02451 R30 2.62398 -0.01174 0.00000 -0.01430 -0.01345 2.61053 R31 2.03267 0.00027 0.00000 0.00001 0.00001 2.03269 R32 2.02621 0.00057 0.00000 0.00205 0.00214 2.02835 R33 2.02953 -0.00257 0.00000 -0.00424 -0.00392 2.02561 A1 2.11917 -0.00214 0.00000 -0.00558 -0.00610 2.11307 A2 2.11396 0.00528 0.00000 0.01115 0.00977 2.12374 A3 1.94183 0.00422 0.00000 0.04110 0.04108 1.98291 A4 2.05005 -0.00315 0.00000 -0.00557 -0.00616 2.04389 A5 2.27170 -0.00186 0.00000 -0.00228 -0.00259 2.26912 A6 1.52624 -0.00002 0.00000 -0.00459 -0.00454 1.52170 A7 1.49893 -0.00037 0.00000 -0.00065 -0.00068 1.49824 A8 1.23203 0.00160 0.00000 0.02695 0.02664 1.25867 A9 1.95218 0.00100 0.00000 0.02088 0.02056 1.97275 A10 0.84619 -0.00232 0.00000 -0.00207 -0.00243 0.84377 A11 0.84230 -0.00141 0.00000 -0.00049 -0.00072 0.84158 A12 0.80160 -0.00219 0.00000 -0.00773 -0.00795 0.79365 A13 2.16954 -0.00296 0.00000 -0.01031 -0.01090 2.15864 A14 2.05682 0.00207 0.00000 0.00663 0.00641 2.06324 A15 1.93009 -0.00661 0.00000 -0.04143 -0.04182 1.88827 A16 2.17274 -0.00633 0.00000 -0.04836 -0.04856 2.12418 A17 2.05682 0.00089 0.00000 0.00368 0.00363 2.06045 A18 1.71807 -0.00232 0.00000 -0.00553 -0.00557 1.71251 A19 1.96287 -0.00297 0.00000 -0.01468 -0.01463 1.94824 A20 1.92450 0.00026 0.00000 -0.00018 -0.00019 1.92431 A21 2.18188 -0.00103 0.00000 -0.00387 -0.00394 2.17795 A22 1.47981 0.00183 0.00000 0.00968 0.00956 1.48937 A23 1.89015 0.00069 0.00000 0.00571 0.00574 1.89589 A24 1.50388 0.00075 0.00000 0.00430 0.00438 1.50826 A25 0.95516 -0.00478 0.00000 -0.00990 -0.01012 0.94504 A26 1.09670 -0.00422 0.00000 -0.01497 -0.01502 1.08168 A27 0.87827 -0.00427 0.00000 -0.02230 -0.02202 0.85624 A28 0.81760 -0.00190 0.00000 -0.00673 -0.00698 0.81062 A29 1.09611 -0.00509 0.00000 -0.01642 -0.01651 1.07960 A30 1.04424 -0.00432 0.00000 -0.01997 -0.01991 1.02433 A31 2.11917 -0.00102 0.00000 -0.00119 -0.00180 2.11737 A32 2.11396 0.00167 0.00000 -0.00147 -0.00201 2.11195 A33 2.18112 -0.00055 0.00000 -0.00013 -0.00016 2.18096 A34 2.05005 -0.00065 0.00000 0.00266 0.00171 2.05176 A35 2.07549 0.00068 0.00000 0.03031 0.03025 2.10574 A36 1.30382 0.00376 0.00000 0.03336 0.03364 1.33746 A37 1.22668 0.00347 0.00000 0.04350 0.04344 1.27012 A38 1.23312 0.00055 0.00000 0.02025 0.02037 1.25349 A39 1.91661 0.00002 0.00000 0.02031 0.02028 1.93689 A40 0.87037 -0.00349 0.00000 -0.00758 -0.00775 0.86262 A41 0.91807 -0.00282 0.00000 -0.01222 -0.01229 0.90578 A42 0.74490 -0.00128 0.00000 0.00062 0.00051 0.74541 A43 0.87030 -0.00322 0.00000 -0.00845 -0.00858 0.86172 A44 0.92076 -0.00263 0.00000 -0.01310 -0.01316 0.90761 A45 2.05249 0.00116 0.00000 0.03039 0.03034 2.08283 A46 0.74746 -0.00124 0.00000 -0.00039 -0.00049 0.74697 A47 2.16626 -0.00031 0.00000 -0.00040 -0.00040 2.16586 A48 1.27460 0.00393 0.00000 0.03451 0.03475 1.30935 A49 1.27615 0.00033 0.00000 0.01573 0.01582 1.29196 A50 1.21103 0.00371 0.00000 0.04397 0.04391 1.25494 A51 1.96012 -0.00027 0.00000 0.01434 0.01429 1.97442 A52 2.11917 -0.00079 0.00000 -0.00015 -0.00071 2.11846 A53 2.11396 0.00143 0.00000 -0.00186 -0.00231 2.11165 A54 2.05005 -0.00064 0.00000 0.00200 0.00122 2.05126 A55 0.96133 -0.00478 0.00000 -0.01066 -0.01086 0.95047 A56 1.10826 -0.00524 0.00000 -0.01799 -0.01807 1.09020 A57 1.95087 -0.00648 0.00000 -0.04524 -0.04560 1.90527 A58 1.86033 0.00073 0.00000 0.00733 0.00734 1.86767 A59 0.82571 -0.00184 0.00000 -0.00779 -0.00802 0.81768 A60 0.88236 -0.00444 0.00000 -0.02273 -0.02245 0.85992 A61 2.15586 -0.00091 0.00000 -0.00267 -0.00274 2.15313 A62 1.10995 -0.00434 0.00000 -0.01604 -0.01610 1.09386 A63 1.06250 -0.00453 0.00000 -0.02180 -0.02174 1.04077 A64 2.19538 -0.00627 0.00000 -0.05235 -0.05253 2.14286 A65 1.46997 0.00082 0.00000 0.00616 0.00623 1.47620 A66 1.72116 -0.00241 0.00000 -0.00488 -0.00490 1.71625 A67 1.91342 0.00020 0.00000 0.00000 -0.00002 1.91341 A68 1.98169 -0.00332 0.00000 -0.01540 -0.01534 1.96635 A69 1.46770 0.00187 0.00000 0.00976 0.00967 1.47737 A70 2.16954 -0.00278 0.00000 -0.01049 -0.01110 2.15844 A71 2.05682 0.00079 0.00000 0.00400 0.00391 2.06073 A72 2.05682 0.00199 0.00000 0.00649 0.00625 2.06307 A73 0.83757 -0.00233 0.00000 -0.00066 -0.00103 0.83654 A74 0.83968 -0.00144 0.00000 0.00072 0.00045 0.84013 A75 2.26030 -0.00192 0.00000 -0.00107 -0.00136 2.25894 A76 0.80220 -0.00236 0.00000 -0.00753 -0.00776 0.79444 A77 1.92810 0.00434 0.00000 0.04400 0.04399 1.97209 A78 1.53299 -0.00011 0.00000 -0.00512 -0.00505 1.52794 A79 1.23899 0.00150 0.00000 0.02801 0.02769 1.26668 A80 1.48502 -0.00045 0.00000 -0.00086 -0.00085 1.48417 A81 1.96914 0.00070 0.00000 0.02187 0.02152 1.99066 A82 2.11917 -0.00219 0.00000 -0.00581 -0.00643 2.11274 A83 2.11396 0.00543 0.00000 0.01119 0.00971 2.12367 A84 2.05005 -0.00324 0.00000 -0.00538 -0.00602 2.04403 D1 -3.14159 -0.00017 0.00000 -0.00319 -0.00311 3.13849 D2 0.00000 0.00430 0.00000 0.04237 0.04240 0.04240 D3 2.18673 0.00097 0.00000 0.01809 0.01823 2.20496 D4 1.84541 0.00246 0.00000 0.01831 0.01849 1.86390 D5 0.00000 -0.00770 0.00000 -0.08081 -0.08098 -0.08098 D6 3.14159 -0.00323 0.00000 -0.03525 -0.03547 3.10612 D7 -0.95487 -0.00656 0.00000 -0.05953 -0.05964 -1.01451 D8 -1.29618 -0.00507 0.00000 -0.05931 -0.05939 -1.35557 D9 1.38813 -0.00199 0.00000 -0.02297 -0.02268 1.36545 D10 -1.75346 0.00248 0.00000 0.02259 0.02283 -1.73063 D11 0.43326 -0.00085 0.00000 -0.00169 -0.00134 0.43193 D12 0.09195 0.00064 0.00000 -0.00147 -0.00109 0.09086 D13 -2.47374 -0.00148 0.00000 -0.01285 -0.01304 -2.48678 D14 -2.96697 -0.00109 0.00000 -0.00723 -0.00757 -2.97454 D15 -1.99555 -0.00210 0.00000 -0.02524 -0.02510 -2.02065 D16 2.01729 -0.00055 0.00000 -0.00651 -0.00654 2.01075 D17 -3.07460 -0.00016 0.00000 0.00071 0.00061 -3.07399 D18 2.71536 0.00023 0.00000 0.00632 0.00608 2.72144 D19 -2.59641 -0.00078 0.00000 -0.01169 -0.01145 -2.60786 D20 1.41643 0.00077 0.00000 0.00704 0.00711 1.42354 D21 -1.97630 -0.00129 0.00000 -0.00907 -0.00917 -1.98547 D22 -2.46952 -0.00089 0.00000 -0.00345 -0.00370 -2.47322 D23 -1.49811 -0.00191 0.00000 -0.02146 -0.02123 -1.51934 D24 2.51473 -0.00036 0.00000 -0.00273 -0.00267 2.51206 D25 3.14159 0.00133 0.00000 0.00406 0.00395 -3.13765 D26 0.00000 0.00697 0.00000 0.07538 0.07524 0.07524 D27 -1.52078 0.00542 0.00000 0.04917 0.04920 -1.47158 D28 0.00000 -0.00314 0.00000 -0.04150 -0.04149 -0.04149 D29 -3.14159 0.00250 0.00000 0.02982 0.02980 -3.11179 D30 1.62081 0.00095 0.00000 0.00361 0.00376 1.62457 D31 -2.06508 -0.00228 0.00000 -0.03919 -0.03911 -2.10419 D32 1.07652 0.00336 0.00000 0.03213 0.03219 1.10870 D33 -0.44426 0.00181 0.00000 0.00592 0.00614 -0.43812 D34 -1.67825 -0.00409 0.00000 -0.04665 -0.04642 -1.72467 D35 1.46334 0.00154 0.00000 0.02467 0.02487 1.48822 D36 -0.05743 -0.00001 0.00000 -0.00154 -0.00117 -0.05861 D37 -2.64064 -0.00028 0.00000 -0.00371 -0.00388 -2.64452 D38 -1.66916 0.00046 0.00000 0.00526 0.00515 -1.66400 D39 -2.12823 -0.00027 0.00000 -0.00652 -0.00649 -2.13472 D40 1.47958 -0.00014 0.00000 -0.00484 -0.00494 1.47464 D41 2.45106 0.00060 0.00000 0.00412 0.00409 2.45515 D42 1.99198 -0.00013 0.00000 -0.00766 -0.00755 1.98444 D43 -3.08350 -0.00073 0.00000 -0.00021 -0.00027 -3.08377 D44 -2.11202 0.00002 0.00000 0.00875 0.00876 -2.10325 D45 -2.57109 -0.00071 0.00000 -0.00303 -0.00288 -2.57397 D46 2.77742 -0.00160 0.00000 -0.00728 -0.00732 2.77009 D47 -2.53429 -0.00086 0.00000 0.00169 0.00171 -2.53258 D48 -2.99337 -0.00159 0.00000 -0.01009 -0.00993 -3.00329 D49 2.44846 -0.00013 0.00000 -0.00467 -0.00450 2.44396 D50 -2.36259 -0.00203 0.00000 -0.01344 -0.01332 -2.37590 D51 3.13200 0.00002 0.00000 0.00026 0.00028 3.13228 D52 1.68914 0.00172 0.00000 0.00777 0.00781 1.69695 D53 -3.12190 -0.00017 0.00000 -0.00100 -0.00101 -3.12291 D54 2.37268 0.00188 0.00000 0.01270 0.01259 2.38527 D55 -3.14080 0.00001 0.00000 0.00055 0.00055 -3.14025 D56 -1.66866 -0.00189 0.00000 -0.00822 -0.00827 -1.67693 D57 -2.45726 0.00017 0.00000 0.00548 0.00532 -2.45193 D58 -1.05678 0.00205 0.00000 0.02463 0.02465 -1.03213 D59 2.60883 0.00080 0.00000 0.01019 0.00999 2.61882 D60 1.50347 0.00215 0.00000 0.02117 0.02096 1.52443 D61 1.97981 0.00216 0.00000 0.02426 0.02416 2.00398 D62 -1.39630 -0.00094 0.00000 -0.00803 -0.00809 -1.40440 D63 -2.50166 0.00040 0.00000 0.00296 0.00288 -2.49878 D64 -2.02532 0.00042 0.00000 0.00604 0.00608 -2.01924 D65 3.10148 0.00007 0.00000 -0.00226 -0.00217 3.09931 D66 1.99612 0.00141 0.00000 0.00872 0.00880 2.00493 D67 2.47246 0.00142 0.00000 0.01181 0.01201 2.48447 D68 -2.68589 -0.00025 0.00000 -0.00822 -0.00797 -2.69386 D69 2.49194 0.00110 0.00000 0.00277 0.00300 2.49494 D70 2.96828 0.00111 0.00000 0.00585 0.00621 2.97448 D71 -2.03800 0.00215 0.00000 -0.00128 -0.00070 -2.03870 D72 2.57030 0.00072 0.00000 0.00239 0.00223 2.57253 D73 2.99220 0.00159 0.00000 0.00948 0.00930 3.00150 D74 2.10213 0.00047 0.00000 0.00665 0.00663 2.10876 D75 -2.02112 0.00018 0.00000 0.00863 0.00849 -2.01263 D76 3.10607 0.00083 0.00000 -0.00066 -0.00058 3.10549 D77 -2.75522 0.00170 0.00000 0.00643 0.00649 -2.74873 D78 2.63789 0.00058 0.00000 0.00359 0.00382 2.64172 D79 -1.48536 0.00030 0.00000 0.00558 0.00568 -1.47967 D80 2.13673 -0.00007 0.00000 -0.01023 -0.01022 2.12651 D81 2.55863 0.00081 0.00000 -0.00314 -0.00315 2.55548 D82 1.66855 -0.00031 0.00000 -0.00597 -0.00582 1.66274 D83 -2.45470 -0.00060 0.00000 -0.00399 -0.00396 -2.45865 D84 -2.02425 0.00230 0.00000 -0.00178 -0.00115 -2.02541 D85 -1.09086 0.00214 0.00000 0.02856 0.02858 -1.06228 D86 0.48217 -0.00210 0.00000 -0.00765 -0.00790 0.47427 D87 0.10268 -0.00028 0.00000 -0.00101 -0.00138 0.10130 D88 1.57008 -0.00559 0.00000 -0.05377 -0.05378 1.51629 D89 -1.57151 -0.00107 0.00000 -0.00615 -0.00630 -1.57781 D90 2.05369 0.00251 0.00000 0.03872 0.03864 2.09233 D91 1.67420 0.00432 0.00000 0.04536 0.04516 1.71936 D92 -3.14159 -0.00099 0.00000 -0.00740 -0.00724 3.13435 D93 0.00000 0.00354 0.00000 0.04022 0.04024 0.04024 D94 -1.08791 -0.00333 0.00000 -0.02740 -0.02747 -1.11537 D95 -1.46739 -0.00151 0.00000 -0.02076 -0.02095 -1.48834 D96 0.00000 -0.00682 0.00000 -0.07351 -0.07335 -0.07335 D97 3.14159 -0.00230 0.00000 -0.02589 -0.02587 3.11572 D98 -0.41112 0.00075 0.00000 0.00129 0.00086 -0.41026 D99 -2.16369 -0.00103 0.00000 -0.01970 -0.01989 -2.18359 D100 0.97790 0.00636 0.00000 0.06185 0.06194 1.03984 D101 -0.06109 -0.00081 0.00000 -0.00059 -0.00094 -0.06203 D102 -1.81366 -0.00259 0.00000 -0.02158 -0.02170 -1.83536 D103 1.32793 0.00481 0.00000 0.05998 0.06014 1.38806 D104 -1.38902 0.00210 0.00000 0.02367 0.02334 -1.36568 D105 3.14159 0.00032 0.00000 0.00268 0.00258 -3.13901 D106 0.00000 0.00771 0.00000 0.08423 0.08442 0.08442 D107 1.75257 -0.00243 0.00000 -0.02395 -0.02420 1.72837 D108 0.00000 -0.00421 0.00000 -0.04495 -0.04496 -0.04496 D109 -3.14159 0.00319 0.00000 0.03661 0.03687 -3.10472 Item Value Threshold Converged? Maximum Force 0.011744 0.000450 NO RMS Force 0.003411 0.000300 NO Maximum Displacement 0.077288 0.001800 NO RMS Displacement 0.015666 0.001200 NO Predicted change in Energy=-1.592172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098117 2.628936 0.749605 2 6 0 2.698703 1.987457 -0.315943 3 1 0 1.984768 2.139734 1.698243 4 1 0 1.790333 3.653822 0.688773 5 6 0 2.869238 2.563889 -1.560082 6 1 0 3.015441 0.968178 -0.182938 7 1 0 3.337599 2.029775 -2.361592 8 1 0 2.595642 3.584043 -1.737670 9 6 0 0.188746 2.143392 -0.192794 10 6 0 0.365183 2.737565 -1.426780 11 1 0 -0.264846 2.671790 0.620793 12 1 0 0.446932 1.115947 -0.033334 13 6 0 0.951299 2.103715 -2.505231 14 1 0 0.067611 3.764896 -1.541094 15 1 0 1.069605 2.606956 -3.445896 16 1 0 1.238548 1.071847 -2.463685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381155 0.000000 3 H 1.073350 2.142390 0.000000 4 H 1.071831 2.147408 1.830108 0.000000 5 C 2.435880 1.381752 3.402774 2.722010 0.000000 6 H 2.114057 1.075613 2.444110 3.077898 2.112864 7 H 3.402184 2.143515 4.280712 3.786329 1.071008 8 H 2.710405 2.140331 3.776862 2.557541 1.071030 9 C 2.183933 2.517809 2.608012 2.371421 3.038310 10 C 2.784153 2.691084 3.570185 2.710377 2.513608 11 H 2.366859 3.182516 2.550440 2.278765 3.819730 12 H 2.372455 2.431023 2.532082 2.960908 3.208592 13 C 3.490702 2.803554 4.328804 3.648078 2.187134 14 H 3.265066 3.403370 4.099993 2.820003 3.048260 15 H 4.319785 3.582506 5.245759 4.325606 2.607073 16 H 3.672685 2.753760 4.361063 4.112062 2.387853 6 7 8 9 10 6 H 0.000000 7 H 2.444853 0.000000 8 H 3.071835 1.831810 0.000000 9 C 3.061279 3.825162 3.202384 0.000000 10 C 3.420780 3.195324 2.405852 1.380902 0.000000 11 H 3.782666 4.720637 3.817976 1.070922 2.143320 12 H 2.577103 3.822541 3.689609 1.071322 2.139630 13 C 3.308046 2.391762 2.341876 2.435246 1.381432 14 H 4.284381 3.791659 2.542103 2.112312 1.075652 15 H 4.137483 2.579273 2.490286 3.401981 2.142452 16 H 2.893079 2.309560 2.946173 2.721624 2.147686 11 12 13 14 15 11 H 0.000000 12 H 1.831709 0.000000 13 C 3.402021 2.709307 0.000000 14 H 2.445233 3.071507 2.114234 0.000000 15 H 4.280529 3.775766 1.073359 2.443990 0.000000 16 H 3.786029 2.556405 1.071909 3.078113 1.830257 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 -1.714045 -0.167225 -0.266346 2 6 0 -0.993962 0.855347 0.319672 3 1 0 -2.533576 -0.632667 0.247282 4 1 0 -1.527178 -0.481773 -1.273800 5 6 0 0.071542 1.489466 -0.290108 6 1 0 -1.250244 1.147971 1.322485 7 1 0 0.606119 2.276749 0.201289 8 1 0 0.350643 1.254391 -1.297058 9 6 0 -0.070044 -1.486768 0.304296 10 6 0 0.983854 -0.852501 -0.323314 11 1 0 -0.621741 -2.265265 -0.181963 12 1 0 -0.326307 -1.257811 1.319008 13 6 0 1.721694 0.161786 0.255624 14 1 0 1.215239 -1.135868 -1.334843 15 1 0 2.531979 0.627632 -0.272132 16 1 0 1.560836 0.466015 1.270788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8402246 3.7731055 2.4651546 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 231.6400584953 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) = -231.577313919 A.U. after 13 cycles Convg = 0.1794D-08 -V/T = 2.0013 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 -0.023403920 -0.012523401 -0.028179995 2 6 0.051943267 0.016774838 0.006858977 3 1 0.002000578 0.001491262 0.000327413 4 1 0.015191929 0.003478423 0.004958400 5 6 -0.017609506 -0.012302250 -0.005527881 6 1 -0.001066268 -0.000388494 0.000412145 7 1 0.012225964 0.004496185 0.003027973 8 1 0.018981171 0.003656000 0.004177293 9 6 0.018157704 0.012674167 0.006347570 10 6 -0.053321512 -0.016957503 -0.008946360 11 1 -0.013321699 -0.004549682 -0.003358983 12 1 -0.017304692 -0.002992161 -0.003741030 13 6 0.022910322 0.011164278 0.028864795 14 1 0.001003570 0.000397213 -0.000398989 15 1 -0.001902342 -0.001452256 -0.000284377 16 1 -0.014484567 -0.002966620 -0.004536950 ------------------------------------------------------------------- Cartesian Forces: Max 0.053321512 RMS 0.015722026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009415221 RMS 0.002531922 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 --- -0.02700 0.00268 0.00539 0.00618 0.00760 Eigenvalues --- 0.00794 0.00897 0.01005 0.01066 0.01177 Eigenvalues --- 0.01195 0.01261 0.01270 0.01310 0.01387 Eigenvalues --- 0.01614 0.01724 0.01945 0.02269 0.02411 Eigenvalues --- 0.03109 0.03438 0.03621 0.04453 0.05686 Eigenvalues --- 0.06334 0.06336 0.07636 0.18315 0.23411 Eigenvalues --- 0.23711 0.26353 0.26778 0.28540 0.28842 Eigenvalues --- 0.29891 0.31484 0.31835 0.32175 0.33623 Eigenvalues --- 0.39035 0.39103 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 -0.29045 0.28845 -0.23053 0.22890 0.16498 D25 D93 R24 D7 D100 1 0.16175 0.13569 0.13559 -0.13468 -0.13465 RFO step: Lambda0=4.284016094D-06 Lambda=-2.80498627D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.01530256 RMS(Int)= 0.00038554 Iteration 2 RMS(Cart)= 0.00017264 RMS(Int)= 0.00030309 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61001 -0.00556 0.00000 -0.00611 -0.00538 2.60463 R2 2.02834 0.00041 0.00000 0.00139 0.00154 2.02987 R3 2.02547 -0.00143 0.00000 -0.00199 -0.00169 2.02377 R4 4.12704 -0.00075 0.00000 -0.03144 -0.03132 4.09572 R5 5.26129 -0.00499 0.00000 -0.03415 -0.03434 5.22695 R6 4.47271 0.00586 0.00000 0.05640 0.05626 4.52897 R7 4.48329 0.00050 0.00000 0.01007 0.00992 4.49321 R8 2.61113 -0.00569 0.00000 -0.00559 -0.00580 2.60533 R9 2.03261 0.00011 0.00000 -0.00019 -0.00019 2.03242 R10 4.75797 0.00681 0.00000 0.07648 0.07633 4.83430 R11 5.08541 0.00691 0.00000 0.07485 0.07498 5.16039 R12 4.59397 0.00884 0.00000 0.11222 0.11215 4.70612 R13 5.29795 -0.00541 0.00000 -0.03951 -0.03975 5.25820 R14 5.20385 -0.00086 0.00000 0.00105 0.00139 5.20524 R15 4.92843 -0.00119 0.00000 -0.03278 -0.03304 4.89538 R16 4.48134 0.00197 0.00000 0.01861 0.01854 4.49988 R17 5.12187 -0.00028 0.00000 0.00713 0.00751 5.12938 R18 2.02391 -0.00151 0.00000 -0.00056 -0.00043 2.02348 R19 2.02395 -0.00196 0.00000 -0.00269 -0.00278 2.02118 R20 4.75003 0.00683 0.00000 0.07686 0.07668 4.82671 R21 4.13308 -0.00063 0.00000 -0.03588 -0.03577 4.09731 R22 4.92665 -0.00121 0.00000 -0.03676 -0.03704 4.88962 R23 4.51239 0.00192 0.00000 0.01439 0.01435 4.52673 R24 4.51978 0.00554 0.00000 0.04839 0.04830 4.56808 R25 4.54640 0.00942 0.00000 0.12004 0.11996 4.66636 R26 4.42550 0.00116 0.00000 0.01586 0.01568 4.44119 R27 2.60953 -0.00546 0.00000 -0.00614 -0.00636 2.60316 R28 2.02375 -0.00157 0.00000 -0.00066 -0.00050 2.02325 R29 2.02451 -0.00176 0.00000 -0.00244 -0.00257 2.02193 R30 2.61053 -0.00624 0.00000 -0.00593 -0.00510 2.60543 R31 2.03269 0.00014 0.00000 -0.00016 -0.00016 2.03253 R32 2.02835 0.00036 0.00000 0.00138 0.00153 2.02989 R33 2.02561 -0.00139 0.00000 -0.00193 -0.00162 2.02400 A1 2.11307 -0.00135 0.00000 -0.00433 -0.00490 2.10818 A2 2.12374 0.00281 0.00000 0.00296 0.00130 2.12503 A3 1.98291 0.00361 0.00000 0.04193 0.04189 2.02480 A4 2.04389 -0.00188 0.00000 -0.00397 -0.00461 2.03928 A5 2.26912 -0.00103 0.00000 -0.00033 -0.00063 2.26849 A6 1.52170 -0.00019 0.00000 -0.00441 -0.00434 1.51736 A7 1.49824 -0.00023 0.00000 -0.00039 -0.00041 1.49783 A8 1.25867 0.00166 0.00000 0.03047 0.03036 1.28903 A9 1.97275 0.00116 0.00000 0.02463 0.02449 1.99724 A10 0.84377 -0.00123 0.00000 -0.00043 -0.00078 0.84299 A11 0.84158 -0.00071 0.00000 0.00127 0.00102 0.84260 A12 0.79365 -0.00137 0.00000 -0.00673 -0.00697 0.78668 A13 2.15864 -0.00194 0.00000 -0.00953 -0.01017 2.14847 A14 2.06324 0.00124 0.00000 0.00421 0.00395 2.06718 A15 1.88827 -0.00488 0.00000 -0.04059 -0.04094 1.84733 A16 2.12418 -0.00492 0.00000 -0.04889 -0.04912 2.07505 A17 2.06045 0.00055 0.00000 0.00349 0.00342 2.06387 A18 1.71251 -0.00127 0.00000 -0.00455 -0.00462 1.70789 A19 1.94824 -0.00188 0.00000 -0.01374 -0.01378 1.93447 A20 1.92431 0.00011 0.00000 -0.00082 -0.00084 1.92347 A21 2.17795 -0.00064 0.00000 -0.00379 -0.00387 2.17407 A22 1.48937 0.00120 0.00000 0.00790 0.00784 1.49721 A23 1.89589 0.00056 0.00000 0.00579 0.00582 1.90171 A24 1.50826 0.00056 0.00000 0.00419 0.00429 1.51255 A25 0.94504 -0.00272 0.00000 -0.00641 -0.00666 0.93838 A26 1.08168 -0.00257 0.00000 -0.01285 -0.01300 1.06868 A27 0.85624 -0.00277 0.00000 -0.01941 -0.01926 0.83699 A28 0.81062 -0.00123 0.00000 -0.00676 -0.00704 0.80357 A29 1.07960 -0.00307 0.00000 -0.01288 -0.01304 1.06656 A30 1.02433 -0.00275 0.00000 -0.01813 -0.01818 1.00614 A31 2.11737 -0.00061 0.00000 -0.00205 -0.00276 2.11461 A32 2.11195 0.00070 0.00000 -0.00311 -0.00382 2.10813 A33 2.18096 -0.00036 0.00000 0.00173 0.00172 2.18268 A34 2.05176 -0.00038 0.00000 0.00050 -0.00068 2.05109 A35 2.10574 0.00135 0.00000 0.03377 0.03371 2.13945 A36 1.33746 0.00305 0.00000 0.03460 0.03490 1.37236 A37 1.27012 0.00320 0.00000 0.04586 0.04585 1.31597 A38 1.25349 0.00097 0.00000 0.02379 0.02395 1.27744 A39 1.93689 0.00067 0.00000 0.02472 0.02468 1.96157 A40 0.86262 -0.00204 0.00000 -0.00503 -0.00522 0.85740 A41 0.90578 -0.00184 0.00000 -0.01123 -0.01139 0.89439 A42 0.74541 -0.00065 0.00000 0.00202 0.00190 0.74731 A43 0.86172 -0.00188 0.00000 -0.00538 -0.00555 0.85617 A44 0.90761 -0.00174 0.00000 -0.01176 -0.01191 0.89569 A45 2.08283 0.00169 0.00000 0.03526 0.03521 2.11803 A46 0.74697 -0.00064 0.00000 0.00142 0.00131 0.74828 A47 2.16586 -0.00019 0.00000 0.00217 0.00218 2.16804 A48 1.30935 0.00323 0.00000 0.03675 0.03702 1.34637 A49 1.29196 0.00074 0.00000 0.01954 0.01966 1.31162 A50 1.25494 0.00340 0.00000 0.04725 0.04725 1.30219 A51 1.97442 0.00039 0.00000 0.01947 0.01940 1.99382 A52 2.11846 -0.00047 0.00000 -0.00130 -0.00202 2.11644 A53 2.11165 0.00054 0.00000 -0.00329 -0.00392 2.10773 A54 2.05126 -0.00036 0.00000 0.00042 -0.00065 2.05061 A55 0.95047 -0.00274 0.00000 -0.00719 -0.00742 0.94305 A56 1.09020 -0.00318 0.00000 -0.01439 -0.01454 1.07566 A57 1.90527 -0.00487 0.00000 -0.04364 -0.04395 1.86132 A58 1.86767 0.00063 0.00000 0.00759 0.00761 1.87528 A59 0.81768 -0.00122 0.00000 -0.00769 -0.00796 0.80973 A60 0.85992 -0.00288 0.00000 -0.01995 -0.01980 0.84012 A61 2.15313 -0.00053 0.00000 -0.00228 -0.00236 2.15076 A62 1.09386 -0.00267 0.00000 -0.01411 -0.01425 1.07961 A63 1.04077 -0.00292 0.00000 -0.02016 -0.02020 1.02057 A64 2.14286 -0.00496 0.00000 -0.05216 -0.05237 2.09049 A65 1.47620 0.00065 0.00000 0.00616 0.00626 1.48246 A66 1.71625 -0.00133 0.00000 -0.00458 -0.00464 1.71162 A67 1.91341 0.00010 0.00000 -0.00023 -0.00024 1.91316 A68 1.96635 -0.00212 0.00000 -0.01515 -0.01518 1.95117 A69 1.47737 0.00124 0.00000 0.00839 0.00836 1.48572 A70 2.15844 -0.00184 0.00000 -0.00965 -0.01032 2.14812 A71 2.06073 0.00049 0.00000 0.00354 0.00344 2.06417 A72 2.06307 0.00119 0.00000 0.00414 0.00388 2.06695 A73 0.83654 -0.00123 0.00000 0.00063 0.00028 0.83682 A74 0.84013 -0.00072 0.00000 0.00200 0.00173 0.84186 A75 2.25894 -0.00106 0.00000 0.00054 0.00026 2.25919 A76 0.79444 -0.00147 0.00000 -0.00675 -0.00700 0.78744 A77 1.97209 0.00373 0.00000 0.04411 0.04409 2.01619 A78 1.52794 -0.00025 0.00000 -0.00500 -0.00493 1.52301 A79 1.26668 0.00157 0.00000 0.03067 0.03054 1.29721 A80 1.48417 -0.00028 0.00000 -0.00039 -0.00037 1.48380 A81 1.99066 0.00095 0.00000 0.02449 0.02434 2.01500 A82 2.11274 -0.00140 0.00000 -0.00465 -0.00529 2.10745 A83 2.12367 0.00290 0.00000 0.00284 0.00114 2.12481 A84 2.04403 -0.00193 0.00000 -0.00393 -0.00461 2.03942 D1 3.13849 -0.00012 0.00000 -0.00376 -0.00365 3.13484 D2 0.04240 0.00369 0.00000 0.04447 0.04446 0.08686 D3 2.20496 0.00116 0.00000 0.02034 0.02054 2.22550 D4 1.86390 0.00192 0.00000 0.01868 0.01893 1.88283 D5 -0.08098 -0.00676 0.00000 -0.08746 -0.08737 -0.16835 D6 3.10612 -0.00295 0.00000 -0.03923 -0.03926 3.06686 D7 -1.01451 -0.00548 0.00000 -0.06336 -0.06318 -1.07769 D8 -1.35557 -0.00472 0.00000 -0.06502 -0.06479 -1.42036 D9 1.36545 -0.00165 0.00000 -0.02511 -0.02487 1.34059 D10 -1.73063 0.00216 0.00000 0.02311 0.02324 -1.70739 D11 0.43193 -0.00037 0.00000 -0.00101 -0.00068 0.43125 D12 0.09086 0.00038 0.00000 -0.00267 -0.00229 0.08858 D13 -2.48678 -0.00124 0.00000 -0.01374 -0.01393 -2.50071 D14 -2.97454 -0.00087 0.00000 -0.00849 -0.00879 -2.98332 D15 -2.02065 -0.00187 0.00000 -0.02628 -0.02621 -2.04687 D16 2.01075 -0.00052 0.00000 -0.00728 -0.00733 2.00342 D17 -3.07399 -0.00007 0.00000 0.00041 0.00033 -3.07366 D18 2.72144 0.00029 0.00000 0.00566 0.00547 2.72691 D19 -2.60786 -0.00071 0.00000 -0.01213 -0.01195 -2.61982 D20 1.42354 0.00065 0.00000 0.00687 0.00693 1.43047 D21 -1.98547 -0.00100 0.00000 -0.00975 -0.00986 -1.99533 D22 -2.47322 -0.00064 0.00000 -0.00450 -0.00472 -2.47793 D23 -1.51934 -0.00164 0.00000 -0.02229 -0.02214 -1.54148 D24 2.51206 -0.00028 0.00000 -0.00330 -0.00326 2.50881 D25 -3.13765 0.00090 0.00000 0.00265 0.00253 -3.13512 D26 0.07524 0.00603 0.00000 0.08162 0.08145 0.15670 D27 -1.47158 0.00445 0.00000 0.05055 0.05059 -1.42099 D28 -0.04149 -0.00289 0.00000 -0.04549 -0.04548 -0.08697 D29 -3.11179 0.00224 0.00000 0.03348 0.03345 -3.07834 D30 1.62457 0.00067 0.00000 0.00242 0.00259 1.62716 D31 -2.10419 -0.00241 0.00000 -0.04295 -0.04283 -2.14702 D32 1.10870 0.00272 0.00000 0.03602 0.03609 1.14479 D33 -0.43812 0.00114 0.00000 0.00496 0.00523 -0.43289 D34 -1.72467 -0.00352 0.00000 -0.04876 -0.04856 -1.77323 D35 1.48822 0.00162 0.00000 0.03021 0.03036 1.51858 D36 -0.05861 0.00004 0.00000 -0.00086 -0.00050 -0.05910 D37 -2.64452 -0.00028 0.00000 -0.00472 -0.00494 -2.64945 D38 -1.66400 0.00042 0.00000 0.00519 0.00504 -1.65896 D39 -2.13472 -0.00033 0.00000 -0.00665 -0.00661 -2.14132 D40 1.47464 -0.00027 0.00000 -0.00590 -0.00601 1.46863 D41 2.45515 0.00043 0.00000 0.00400 0.00397 2.45912 D42 1.98444 -0.00033 0.00000 -0.00783 -0.00768 1.97676 D43 -3.08377 -0.00035 0.00000 0.00027 0.00019 -3.08357 D44 -2.10325 0.00035 0.00000 0.01018 0.01017 -2.09308 D45 -2.57397 -0.00041 0.00000 -0.00165 -0.00147 -2.57544 D46 2.77009 -0.00101 0.00000 -0.00697 -0.00703 2.76307 D47 -2.53258 -0.00031 0.00000 0.00293 0.00295 -2.52962 D48 -3.00329 -0.00107 0.00000 -0.00890 -0.00870 -3.01199 D49 2.44396 -0.00021 0.00000 -0.00420 -0.00404 2.43992 D50 -2.37590 -0.00142 0.00000 -0.01300 -0.01290 -2.38881 D51 3.13228 0.00002 0.00000 0.00011 0.00013 3.13241 D52 1.69695 0.00107 0.00000 0.00746 0.00751 1.70446 D53 -3.12291 -0.00014 0.00000 -0.00135 -0.00135 -3.12426 D54 2.38527 0.00130 0.00000 0.01177 0.01168 2.39695 D55 -3.14025 0.00002 0.00000 0.00053 0.00052 -3.13973 D56 -1.67693 -0.00119 0.00000 -0.00828 -0.00834 -1.68527 D57 -2.45193 0.00025 0.00000 0.00484 0.00469 -2.44724 D58 -1.03213 0.00192 0.00000 0.02550 0.02559 -1.00654 D59 2.61882 0.00071 0.00000 0.01106 0.01091 2.62973 D60 1.52443 0.00178 0.00000 0.02232 0.02217 1.54660 D61 2.00398 0.00191 0.00000 0.02596 0.02592 2.02989 D62 -1.40440 -0.00078 0.00000 -0.00824 -0.00830 -1.41269 D63 -2.49878 0.00030 0.00000 0.00302 0.00296 -2.49582 D64 -2.01924 0.00043 0.00000 0.00666 0.00671 -2.01253 D65 3.09931 -0.00002 0.00000 -0.00212 -0.00203 3.09728 D66 2.00493 0.00105 0.00000 0.00914 0.00922 2.01415 D67 2.48447 0.00118 0.00000 0.01278 0.01298 2.49745 D68 -2.69386 -0.00035 0.00000 -0.00775 -0.00754 -2.70140 D69 2.49494 0.00072 0.00000 0.00350 0.00372 2.49866 D70 2.97448 0.00085 0.00000 0.00715 0.00747 2.98195 D71 -2.03870 0.00117 0.00000 -0.00421 -0.00358 -2.04228 D72 2.57253 0.00040 0.00000 0.00131 0.00112 2.57365 D73 3.00150 0.00108 0.00000 0.00880 0.00857 3.01007 D74 2.10876 0.00049 0.00000 0.00756 0.00753 2.11629 D75 -2.01263 0.00039 0.00000 0.00908 0.00891 -2.00372 D76 3.10549 0.00038 0.00000 -0.00132 -0.00121 3.10427 D77 -2.74873 0.00105 0.00000 0.00618 0.00624 -2.74249 D78 2.64172 0.00046 0.00000 0.00493 0.00520 2.64692 D79 -1.47967 0.00037 0.00000 0.00646 0.00658 -1.47310 D80 2.12651 -0.00041 0.00000 -0.01160 -0.01158 2.11493 D81 2.55548 0.00027 0.00000 -0.00410 -0.00412 2.55136 D82 1.66274 -0.00032 0.00000 -0.00535 -0.00516 1.65757 D83 -2.45865 -0.00042 0.00000 -0.00382 -0.00379 -2.46244 D84 -2.02541 0.00126 0.00000 -0.00438 -0.00373 -2.02914 D85 -1.06228 0.00204 0.00000 0.02912 0.02920 -1.03309 D86 0.47427 -0.00136 0.00000 -0.00680 -0.00710 0.46717 D87 0.10130 -0.00027 0.00000 -0.00180 -0.00216 0.09914 D88 1.51629 -0.00466 0.00000 -0.05460 -0.05464 1.46166 D89 -1.57781 -0.00079 0.00000 -0.00499 -0.00518 -1.58299 D90 2.09233 0.00260 0.00000 0.04395 0.04384 2.13617 D91 1.71936 0.00369 0.00000 0.04895 0.04878 1.76814 D92 3.13435 -0.00070 0.00000 -0.00385 -0.00369 3.13066 D93 0.04024 0.00316 0.00000 0.04576 0.04577 0.08601 D94 -1.11537 -0.00262 0.00000 -0.03233 -0.03241 -1.14779 D95 -1.48834 -0.00153 0.00000 -0.02733 -0.02748 -1.51582 D96 -0.07335 -0.00592 0.00000 -0.08013 -0.07995 -0.15330 D97 3.11572 -0.00206 0.00000 -0.03052 -0.03049 3.08523 D98 -0.41026 0.00029 0.00000 0.00012 -0.00026 -0.41052 D99 -2.18359 -0.00122 0.00000 -0.02177 -0.02200 -2.20558 D100 1.03984 0.00536 0.00000 0.06389 0.06369 1.10353 D101 -0.06203 -0.00052 0.00000 0.00061 0.00025 -0.06178 D102 -1.83536 -0.00203 0.00000 -0.02129 -0.02149 -1.85685 D103 1.38806 0.00455 0.00000 0.06438 0.06420 1.45226 D104 -1.36568 0.00175 0.00000 0.02584 0.02557 -1.34011 D105 -3.13901 0.00023 0.00000 0.00394 0.00383 -3.13518 D106 0.08442 0.00682 0.00000 0.08961 0.08952 0.17393 D107 1.72837 -0.00214 0.00000 -0.02384 -0.02398 1.70439 D108 -0.04496 -0.00365 0.00000 -0.04574 -0.04572 -0.09068 D109 -3.10472 0.00293 0.00000 0.03993 0.03997 -3.06475 Item Value Threshold Converged? Maximum Force 0.009415 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.078264 0.001800 NO RMS Displacement 0.015328 0.001200 NO Predicted change in Energy=-1.319354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087883 2.621863 0.720103 2 6 0 2.725169 1.988258 -0.324958 3 1 0 1.981833 2.138671 1.673572 4 1 0 1.810718 3.655001 0.668067 5 6 0 2.880998 2.560262 -1.569664 6 1 0 3.041750 0.969336 -0.189694 7 1 0 3.376666 2.037163 -2.361656 8 1 0 2.633710 3.587644 -1.734871 9 6 0 0.175855 2.147649 -0.183626 10 6 0 0.337393 2.736534 -1.418423 11 1 0 -0.306261 2.665314 0.620051 12 1 0 0.411197 1.114530 -0.034984 13 6 0 0.963090 2.109629 -2.475018 14 1 0 0.038947 3.763138 -1.536143 15 1 0 1.073831 2.606530 -3.420888 16 1 0 1.220142 1.070419 -2.441491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378311 0.000000 3 H 1.074163 2.137591 0.000000 4 H 1.070936 2.144843 1.827451 0.000000 5 C 2.424017 1.378682 3.391876 2.711346 0.000000 6 H 2.113868 1.075510 2.441829 3.076360 2.112156 7 H 3.391175 2.138920 4.270706 3.774760 1.070780 8 H 2.693985 2.134070 3.760579 2.540859 1.069561 9 C 2.167362 2.558199 2.590526 2.381232 3.067434 10 C 2.765982 2.730761 3.552753 2.714352 2.554187 11 H 2.396628 3.246693 2.573448 2.337389 3.868399 12 H 2.377706 2.490372 2.536716 2.984448 3.247353 13 C 3.425834 2.782519 4.271942 3.603558 2.168203 14 H 3.254426 3.439906 4.088516 2.830089 3.086306 15 H 4.263372 3.562858 5.195853 4.285072 2.587474 16 H 3.627068 2.754495 4.319153 4.086342 2.395444 6 7 8 9 10 6 H 0.000000 7 H 2.443326 0.000000 8 H 3.067508 1.829982 0.000000 9 C 3.098679 3.873140 3.243609 0.000000 10 C 3.456343 3.258219 2.469332 1.377535 0.000000 11 H 3.839428 4.780074 3.878116 1.070659 2.138864 12 H 2.639096 3.880549 3.734364 1.069960 2.133130 13 C 3.292992 2.417323 2.350174 2.423152 1.378732 14 H 4.316836 3.847184 2.608272 2.111361 1.075566 15 H 4.122344 2.597922 2.497691 3.390693 2.137548 16 H 2.898113 2.364648 2.972189 2.710888 2.145194 11 12 13 14 15 11 H 0.000000 12 H 1.829958 0.000000 13 C 3.391091 2.692318 0.000000 14 H 2.444087 3.067110 2.114147 0.000000 15 H 4.270515 3.758922 1.074171 2.441514 0.000000 16 H 3.774472 2.539215 1.071054 3.076623 1.827639 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 -1.670309 -0.256793 -0.266367 2 6 0 -1.045548 0.825801 0.314499 3 1 0 -2.472271 -0.764088 0.236956 4 1 0 -1.484163 -0.536153 -1.283329 5 6 0 -0.007341 1.506741 -0.284842 6 1 0 -1.323547 1.100784 1.316408 7 1 0 0.459763 2.340836 0.197517 8 1 0 0.265275 1.306446 -1.299496 9 6 0 0.009370 -1.504707 0.298293 10 6 0 1.036346 -0.824243 -0.318059 11 1 0 -0.474421 -2.331903 -0.179204 12 1 0 -0.243102 -1.307007 1.319071 13 6 0 1.676769 0.253048 0.256575 14 1 0 1.290495 -1.091715 -1.328361 15 1 0 2.469981 0.760212 -0.260574 16 1 0 1.516261 0.523502 1.280416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7539531 3.8345268 2.4648211 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 231.6525593360 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) = -231.590477852 A.U. after 13 cycles Convg = 0.9011D-08 -V/T = 2.0013 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 -0.021030633 -0.011177595 -0.021027339 2 6 0.042350851 0.013236610 0.006491525 3 1 0.001371206 0.001700681 -0.000023498 4 1 0.012754429 0.003176896 0.004127240 5 6 -0.016804402 -0.010749572 -0.008060264 6 1 -0.000931534 -0.000304683 0.000442333 7 1 0.010273789 0.003934824 0.002096616 8 1 0.016156301 0.004065547 0.003146245 9 6 0.016996796 0.010993844 0.008548635 10 6 -0.043535914 -0.013308020 -0.007929504 11 1 -0.011183905 -0.003947100 -0.002397608 12 1 -0.014779714 -0.003439820 -0.002765374 13 6 0.020997762 0.010013798 0.021544134 14 1 0.000822235 0.000281597 -0.000451745 15 1 -0.001311571 -0.001722022 0.000025534 16 1 -0.012145694 -0.002754986 -0.003766929 ------------------------------------------------------------------- Cartesian Forces: Max 0.043535914 RMS 0.013129670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007965426 RMS 0.001954985 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 --- -0.02696 0.00268 0.00607 0.00625 0.00759 Eigenvalues --- 0.00793 0.00895 0.01004 0.01065 0.01186 Eigenvalues --- 0.01201 0.01252 0.01262 0.01310 0.01385 Eigenvalues --- 0.01611 0.01723 0.01942 0.02267 0.02371 Eigenvalues --- 0.03103 0.03430 0.03616 0.04446 0.05651 Eigenvalues --- 0.06298 0.06319 0.07598 0.18271 0.23402 Eigenvalues --- 0.23681 0.26337 0.26760 0.28527 0.28783 Eigenvalues --- 0.29822 0.31459 0.31814 0.32110 0.33576 Eigenvalues --- 0.39035 0.39102 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 -0.29158 0.28974 -0.23145 0.22995 0.16356 D25 R24 D93 D100 D7 1 0.16027 0.13599 0.13507 -0.13305 -0.13295 RFO step: Lambda0=5.818515395D-07 Lambda=-2.22386831D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.01502268 RMS(Int)= 0.00042301 Iteration 2 RMS(Cart)= 0.00018902 RMS(Int)= 0.00033620 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00033620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60463 -0.00285 0.00000 -0.00113 -0.00042 2.60421 R2 2.02987 0.00021 0.00000 0.00091 0.00111 2.03098 R3 2.02377 -0.00075 0.00000 -0.00046 -0.00013 2.02364 R4 4.09572 -0.00117 0.00000 -0.03993 -0.03990 4.05582 R5 5.22695 -0.00327 0.00000 -0.03535 -0.03568 5.19127 R6 4.52897 0.00443 0.00000 0.05053 0.05032 4.57929 R7 4.49321 0.00055 0.00000 0.00948 0.00930 4.50251 R8 2.60533 -0.00264 0.00000 -0.00074 -0.00098 2.60435 R9 2.03242 0.00007 0.00000 -0.00020 -0.00020 2.03222 R10 4.83430 0.00547 0.00000 0.06960 0.06946 4.90376 R11 5.16039 0.00551 0.00000 0.07063 0.07076 5.23115 R12 4.70612 0.00747 0.00000 0.11395 0.11389 4.82001 R13 5.25820 -0.00358 0.00000 -0.03990 -0.04025 5.21795 R14 5.20524 -0.00027 0.00000 0.00333 0.00381 5.20905 R15 4.89538 -0.00154 0.00000 -0.04024 -0.04058 4.85480 R16 4.49988 0.00142 0.00000 0.01619 0.01627 4.51615 R17 5.12938 0.00019 0.00000 0.01013 0.01066 5.14004 R18 2.02348 -0.00071 0.00000 0.00071 0.00088 2.02436 R19 2.02118 -0.00095 0.00000 -0.00052 -0.00052 2.02066 R20 4.82671 0.00551 0.00000 0.07067 0.07050 4.89721 R21 4.09731 -0.00114 0.00000 -0.04202 -0.04200 4.05531 R22 4.88962 -0.00158 0.00000 -0.04188 -0.04222 4.84739 R23 4.52673 0.00131 0.00000 0.01234 0.01244 4.53918 R24 4.56808 0.00411 0.00000 0.04278 0.04264 4.61072 R25 4.66636 0.00797 0.00000 0.12188 0.12181 4.78817 R26 4.44119 0.00108 0.00000 0.01679 0.01658 4.45777 R27 2.60316 -0.00252 0.00000 -0.00064 -0.00088 2.60228 R28 2.02325 -0.00076 0.00000 0.00064 0.00085 2.02410 R29 2.02193 -0.00083 0.00000 -0.00050 -0.00054 2.02139 R30 2.60543 -0.00322 0.00000 -0.00127 -0.00048 2.60494 R31 2.03253 0.00009 0.00000 -0.00018 -0.00018 2.03234 R32 2.02989 0.00019 0.00000 0.00090 0.00109 2.03098 R33 2.02400 -0.00073 0.00000 -0.00046 -0.00015 2.02385 A1 2.10818 -0.00086 0.00000 -0.00381 -0.00444 2.10374 A2 2.12503 0.00128 0.00000 -0.00341 -0.00525 2.11979 A3 2.02480 0.00298 0.00000 0.04221 0.04218 2.06698 A4 2.03928 -0.00115 0.00000 -0.00442 -0.00514 2.03413 A5 2.26849 -0.00051 0.00000 0.00118 0.00089 2.26937 A6 1.51736 -0.00023 0.00000 -0.00402 -0.00396 1.51340 A7 1.49783 -0.00016 0.00000 -0.00031 -0.00033 1.49750 A8 1.28903 0.00160 0.00000 0.03306 0.03308 1.32211 A9 1.99724 0.00122 0.00000 0.02782 0.02782 2.02506 A10 0.84299 -0.00060 0.00000 0.00073 0.00039 0.84337 A11 0.84260 -0.00028 0.00000 0.00257 0.00232 0.84492 A12 0.78668 -0.00087 0.00000 -0.00626 -0.00653 0.78015 A13 2.14847 -0.00128 0.00000 -0.00921 -0.00991 2.13856 A14 2.06718 0.00069 0.00000 0.00241 0.00213 2.06931 A15 1.84733 -0.00359 0.00000 -0.03965 -0.03998 1.80735 A16 2.07505 -0.00379 0.00000 -0.04873 -0.04899 2.02606 A17 2.06387 0.00034 0.00000 0.00287 0.00280 2.06668 A18 1.70789 -0.00069 0.00000 -0.00394 -0.00404 1.70384 A19 1.93447 -0.00122 0.00000 -0.01305 -0.01316 1.92131 A20 1.92347 0.00002 0.00000 -0.00143 -0.00144 1.92204 A21 2.17407 -0.00042 0.00000 -0.00414 -0.00422 2.16985 A22 1.49721 0.00075 0.00000 0.00639 0.00638 1.50359 A23 1.90171 0.00045 0.00000 0.00550 0.00554 1.90725 A24 1.51255 0.00043 0.00000 0.00391 0.00404 1.51659 A25 0.93838 -0.00151 0.00000 -0.00412 -0.00439 0.93399 A26 1.06868 -0.00159 0.00000 -0.01132 -0.01152 1.05716 A27 0.83699 -0.00177 0.00000 -0.01712 -0.01707 0.81992 A28 0.80357 -0.00085 0.00000 -0.00707 -0.00738 0.79620 A29 1.06656 -0.00182 0.00000 -0.01034 -0.01056 1.05600 A30 1.00614 -0.00178 0.00000 -0.01653 -0.01666 0.98948 A31 2.11461 -0.00039 0.00000 -0.00306 -0.00382 2.11079 A32 2.10813 0.00017 0.00000 -0.00448 -0.00531 2.10282 A33 2.18268 -0.00022 0.00000 0.00300 0.00300 2.18568 A34 2.05109 -0.00034 0.00000 -0.00298 -0.00436 2.04673 A35 2.13945 0.00153 0.00000 0.03503 0.03498 2.17442 A36 1.37236 0.00246 0.00000 0.03481 0.03511 1.40747 A37 1.31597 0.00280 0.00000 0.04623 0.04627 1.36223 A38 1.27744 0.00113 0.00000 0.02684 0.02702 1.30446 A39 1.96157 0.00096 0.00000 0.02836 0.02830 1.98987 A40 0.85740 -0.00120 0.00000 -0.00353 -0.00374 0.85366 A41 0.89439 -0.00125 0.00000 -0.01065 -0.01086 0.88353 A42 0.74731 -0.00031 0.00000 0.00259 0.00246 0.74978 A43 0.85617 -0.00111 0.00000 -0.00347 -0.00367 0.85250 A44 0.89569 -0.00120 0.00000 -0.01093 -0.01115 0.88455 A45 2.11803 0.00178 0.00000 0.03786 0.03781 2.15584 A46 0.74828 -0.00031 0.00000 0.00231 0.00218 0.75046 A47 2.16804 -0.00010 0.00000 0.00407 0.00409 2.17213 A48 1.34637 0.00263 0.00000 0.03794 0.03822 1.38459 A49 1.31162 0.00091 0.00000 0.02262 0.02276 1.33439 A50 1.30219 0.00297 0.00000 0.04858 0.04863 1.35082 A51 1.99382 0.00070 0.00000 0.02347 0.02338 2.01720 A52 2.11644 -0.00031 0.00000 -0.00267 -0.00350 2.11294 A53 2.10773 0.00008 0.00000 -0.00451 -0.00529 2.10244 A54 2.05061 -0.00032 0.00000 -0.00270 -0.00402 2.04659 A55 0.94305 -0.00153 0.00000 -0.00487 -0.00512 0.93793 A56 1.07566 -0.00190 0.00000 -0.01183 -0.01203 1.06363 A57 1.86132 -0.00363 0.00000 -0.04206 -0.04235 1.81896 A58 1.87528 0.00053 0.00000 0.00762 0.00765 1.88292 A59 0.80973 -0.00086 0.00000 -0.00790 -0.00821 0.80152 A60 0.84012 -0.00184 0.00000 -0.01774 -0.01768 0.82244 A61 2.15076 -0.00032 0.00000 -0.00216 -0.00225 2.14851 A62 1.07961 -0.00167 0.00000 -0.01274 -0.01293 1.06668 A63 1.02057 -0.00191 0.00000 -0.01876 -0.01886 1.00171 A64 2.09049 -0.00387 0.00000 -0.05145 -0.05169 2.03880 A65 1.48246 0.00053 0.00000 0.00617 0.00629 1.48875 A66 1.71162 -0.00073 0.00000 -0.00444 -0.00452 1.70710 A67 1.91316 0.00003 0.00000 -0.00037 -0.00038 1.91278 A68 1.95117 -0.00139 0.00000 -0.01501 -0.01511 1.93606 A69 1.48572 0.00080 0.00000 0.00739 0.00741 1.49313 A70 2.14812 -0.00123 0.00000 -0.00922 -0.00995 2.13817 A71 2.06417 0.00030 0.00000 0.00269 0.00259 2.06676 A72 2.06695 0.00067 0.00000 0.00240 0.00214 2.06909 A73 0.83682 -0.00057 0.00000 0.00162 0.00129 0.83811 A74 0.84186 -0.00028 0.00000 0.00295 0.00266 0.84452 A75 2.25919 -0.00051 0.00000 0.00197 0.00169 2.26089 A76 0.78744 -0.00093 0.00000 -0.00640 -0.00666 0.78078 A77 2.01619 0.00310 0.00000 0.04395 0.04395 2.06013 A78 1.52301 -0.00029 0.00000 -0.00460 -0.00453 1.51847 A79 1.29721 0.00152 0.00000 0.03239 0.03239 1.32961 A80 1.48380 -0.00018 0.00000 0.00003 0.00006 1.48386 A81 2.01500 0.00107 0.00000 0.02660 0.02657 2.04156 A82 2.10745 -0.00090 0.00000 -0.00414 -0.00483 2.10263 A83 2.12481 0.00132 0.00000 -0.00352 -0.00533 2.11948 A84 2.03942 -0.00119 0.00000 -0.00447 -0.00520 2.03422 D1 3.13484 -0.00009 0.00000 -0.00379 -0.00367 3.13117 D2 0.08686 0.00308 0.00000 0.04599 0.04595 0.13281 D3 2.22550 0.00120 0.00000 0.02228 0.02250 2.24800 D4 1.88283 0.00154 0.00000 0.01962 0.01991 1.90274 D5 -0.16835 -0.00572 0.00000 -0.09150 -0.09120 -0.25955 D6 3.06686 -0.00256 0.00000 -0.04173 -0.04158 3.02528 D7 -1.07769 -0.00444 0.00000 -0.06544 -0.06503 -1.14272 D8 -1.42036 -0.00409 0.00000 -0.06809 -0.06762 -1.48798 D9 1.34059 -0.00138 0.00000 -0.02650 -0.02628 1.31430 D10 -1.70739 0.00178 0.00000 0.02327 0.02334 -1.68406 D11 0.43125 -0.00010 0.00000 -0.00044 -0.00011 0.43113 D12 0.08858 0.00025 0.00000 -0.00309 -0.00270 0.08587 D13 -2.50071 -0.00105 0.00000 -0.01444 -0.01462 -2.51533 D14 -2.98332 -0.00074 0.00000 -0.00951 -0.00976 -2.99309 D15 -2.04687 -0.00162 0.00000 -0.02689 -0.02688 -2.07375 D16 2.00342 -0.00047 0.00000 -0.00801 -0.00806 1.99536 D17 -3.07366 -0.00005 0.00000 -0.00015 -0.00022 -3.07388 D18 2.72691 0.00026 0.00000 0.00478 0.00464 2.73155 D19 -2.61982 -0.00062 0.00000 -0.01260 -0.01248 -2.63230 D20 1.43047 0.00053 0.00000 0.00628 0.00634 1.43681 D21 -1.99533 -0.00084 0.00000 -0.01093 -0.01105 -2.00637 D22 -2.47793 -0.00053 0.00000 -0.00601 -0.00619 -2.48413 D23 -1.54148 -0.00141 0.00000 -0.02338 -0.02331 -1.56479 D24 2.50881 -0.00026 0.00000 -0.00451 -0.00448 2.50432 D25 -3.13512 0.00058 0.00000 0.00234 0.00224 -3.13288 D26 0.15670 0.00512 0.00000 0.08645 0.08626 0.24296 D27 -1.42099 0.00360 0.00000 0.05127 0.05132 -1.36966 D28 -0.08697 -0.00255 0.00000 -0.04737 -0.04734 -0.13431 D29 -3.07834 0.00198 0.00000 0.03674 0.03668 -3.04166 D30 1.62716 0.00047 0.00000 0.00156 0.00175 1.62890 D31 -2.14702 -0.00225 0.00000 -0.04421 -0.04406 -2.19108 D32 1.14479 0.00228 0.00000 0.03990 0.03996 1.18475 D33 -0.43289 0.00077 0.00000 0.00472 0.00502 -0.42787 D34 -1.77323 -0.00291 0.00000 -0.04881 -0.04863 -1.82186 D35 1.51858 0.00163 0.00000 0.03530 0.03540 1.55398 D36 -0.05910 0.00011 0.00000 0.00012 0.00046 -0.05864 D37 -2.64945 -0.00029 0.00000 -0.00583 -0.00608 -2.65553 D38 -1.65896 0.00034 0.00000 0.00431 0.00413 -1.65483 D39 -2.14132 -0.00036 0.00000 -0.00667 -0.00661 -2.14793 D40 1.46863 -0.00031 0.00000 -0.00641 -0.00653 1.46210 D41 2.45912 0.00031 0.00000 0.00374 0.00368 2.46280 D42 1.97676 -0.00038 0.00000 -0.00724 -0.00706 1.96970 D43 -3.08357 -0.00013 0.00000 0.00048 0.00038 -3.08319 D44 -2.09308 0.00049 0.00000 0.01063 0.01059 -2.08249 D45 -2.57544 -0.00020 0.00000 -0.00036 -0.00015 -2.57560 D46 2.76307 -0.00063 0.00000 -0.00660 -0.00665 2.75641 D47 -2.52962 -0.00001 0.00000 0.00354 0.00355 -2.52607 D48 -3.01199 -0.00070 0.00000 -0.00744 -0.00719 -3.01918 D49 2.43992 -0.00020 0.00000 -0.00360 -0.00347 2.43645 D50 -2.38881 -0.00098 0.00000 -0.01205 -0.01195 -2.40076 D51 3.13241 0.00001 0.00000 0.00004 0.00006 3.13247 D52 1.70446 0.00068 0.00000 0.00678 0.00681 1.71128 D53 -3.12426 -0.00011 0.00000 -0.00167 -0.00167 -3.12593 D54 2.39695 0.00089 0.00000 0.01041 0.01034 2.40730 D55 -3.13973 0.00002 0.00000 0.00056 0.00055 -3.13919 D56 -1.68527 -0.00076 0.00000 -0.00789 -0.00793 -1.69321 D57 -2.44724 0.00023 0.00000 0.00419 0.00408 -2.44317 D58 -1.00654 0.00166 0.00000 0.02575 0.02592 -0.98063 D59 2.62973 0.00061 0.00000 0.01180 0.01169 2.64142 D60 1.54660 0.00149 0.00000 0.02355 0.02344 1.57004 D61 2.02989 0.00164 0.00000 0.02701 0.02699 2.05689 D62 -1.41269 -0.00064 0.00000 -0.00802 -0.00807 -1.42077 D63 -2.49582 0.00025 0.00000 0.00372 0.00368 -2.49214 D64 -2.01253 0.00040 0.00000 0.00718 0.00723 -2.00530 D65 3.09728 -0.00004 0.00000 -0.00168 -0.00159 3.09569 D66 2.01415 0.00084 0.00000 0.01007 0.01016 2.02431 D67 2.49745 0.00100 0.00000 0.01352 0.01371 2.51116 D68 -2.70140 -0.00033 0.00000 -0.00698 -0.00680 -2.70820 D69 2.49866 0.00055 0.00000 0.00477 0.00495 2.50361 D70 2.98195 0.00071 0.00000 0.00822 0.00850 2.99045 D71 -2.04228 0.00063 0.00000 -0.00474 -0.00404 -2.04632 D72 2.57365 0.00019 0.00000 0.00022 0.00001 2.57366 D73 3.01007 0.00070 0.00000 0.00770 0.00743 3.01750 D74 2.11629 0.00047 0.00000 0.00824 0.00820 2.12449 D75 -2.00372 0.00044 0.00000 0.00883 0.00862 -1.99510 D76 3.10427 0.00013 0.00000 -0.00166 -0.00154 3.10273 D77 -2.74249 0.00063 0.00000 0.00583 0.00588 -2.73661 D78 2.64692 0.00041 0.00000 0.00636 0.00665 2.65357 D79 -1.47310 0.00038 0.00000 0.00695 0.00707 -1.46603 D80 2.11493 -0.00055 0.00000 -0.01203 -0.01199 2.10294 D81 2.55136 -0.00004 0.00000 -0.00454 -0.00456 2.54679 D82 1.65757 -0.00027 0.00000 -0.00401 -0.00379 1.65378 D83 -2.46244 -0.00030 0.00000 -0.00342 -0.00337 -2.46581 D84 -2.02914 0.00068 0.00000 -0.00471 -0.00403 -2.03316 D85 -1.03309 0.00180 0.00000 0.02916 0.02930 -1.00379 D86 0.46717 -0.00093 0.00000 -0.00679 -0.00713 0.46004 D87 0.09914 -0.00029 0.00000 -0.00300 -0.00335 0.09579 D88 1.46166 -0.00380 0.00000 -0.05502 -0.05509 1.40656 D89 -1.58299 -0.00060 0.00000 -0.00451 -0.00472 -1.58771 D90 2.13617 0.00242 0.00000 0.04656 0.04642 2.18259 D91 1.76814 0.00305 0.00000 0.05035 0.05020 1.81834 D92 3.13066 -0.00045 0.00000 -0.00167 -0.00154 3.12912 D93 0.08601 0.00275 0.00000 0.04884 0.04883 0.13484 D94 -1.14779 -0.00216 0.00000 -0.03695 -0.03703 -1.18482 D95 -1.51582 -0.00153 0.00000 -0.03316 -0.03324 -1.54906 D96 -0.15330 -0.00503 0.00000 -0.08518 -0.08499 -0.23829 D97 3.08523 -0.00183 0.00000 -0.03467 -0.03462 3.05062 D98 -0.41052 0.00002 0.00000 -0.00076 -0.00111 -0.41163 D99 -2.20558 -0.00126 0.00000 -0.02371 -0.02393 -2.22952 D100 1.10353 0.00436 0.00000 0.06442 0.06400 1.16753 D101 -0.06178 -0.00036 0.00000 0.00109 0.00072 -0.06106 D102 -1.85685 -0.00165 0.00000 -0.02185 -0.02210 -1.87895 D103 1.45226 0.00397 0.00000 0.06627 0.06584 1.51810 D104 -1.34011 0.00145 0.00000 0.02731 0.02707 -1.31304 D105 -3.13518 0.00017 0.00000 0.00437 0.00425 -3.13093 D106 0.17393 0.00578 0.00000 0.09249 0.09219 0.26612 D107 1.70439 -0.00178 0.00000 -0.02327 -0.02334 1.68105 D108 -0.09068 -0.00306 0.00000 -0.04621 -0.04617 -0.13684 D109 -3.06475 0.00256 0.00000 0.04191 0.04177 -3.02298 Item Value Threshold Converged? Maximum Force 0.007965 0.000450 NO RMS Force 0.001955 0.000300 NO Maximum Displacement 0.076491 0.001800 NO RMS Displacement 0.015054 0.001200 NO Predicted change in Energy=-1.079123D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.075073 2.614164 0.692312 2 6 0 2.750267 1.989579 -0.333913 3 1 0 1.976560 2.137822 1.650686 4 1 0 1.831631 3.656067 0.648420 5 6 0 2.890899 2.557012 -1.581943 6 1 0 3.066513 0.970968 -0.196362 7 1 0 3.414418 2.045096 -2.363885 8 1 0 2.673230 3.592724 -1.734558 9 6 0 0.165482 2.151650 -0.171355 10 6 0 0.311223 2.734901 -1.410263 11 1 0 -0.346738 2.658331 0.621221 12 1 0 0.374380 1.111651 -0.033641 13 6 0 0.976972 2.116160 -2.446669 14 1 0 0.011571 3.760645 -1.531480 15 1 0 1.079817 2.605830 -3.397844 16 1 0 1.201623 1.069343 -2.420352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378089 0.000000 3 H 1.074750 2.135236 0.000000 4 H 1.070865 2.141506 1.824996 0.000000 5 C 2.416831 1.378164 3.385502 2.702681 0.000000 6 H 2.114896 1.075406 2.441543 3.073815 2.113340 7 H 3.384970 2.136578 4.265303 3.764893 1.071244 8 H 2.684226 2.130215 3.749929 2.528019 1.069286 9 C 2.146247 2.594957 2.569052 2.389843 3.095476 10 C 2.747101 2.768206 3.535429 2.719992 2.591494 11 H 2.423257 3.309222 2.593925 2.396145 3.917459 12 H 2.382627 2.550639 2.541056 3.010455 3.289251 13 C 3.362593 2.761220 4.217578 3.561085 2.145977 14 H 3.243101 3.474377 4.076876 2.841745 3.121187 15 H 4.209511 3.543705 5.148868 4.247408 2.565131 16 H 3.583024 2.756512 4.279664 4.062685 2.402028 6 7 8 9 10 6 H 0.000000 7 H 2.443960 0.000000 8 H 3.065016 1.827722 0.000000 9 C 3.132190 3.920985 3.287719 0.000000 10 C 3.489503 3.318891 2.533792 1.377067 0.000000 11 H 3.894344 4.840786 3.942460 1.071108 2.136750 12 H 2.700713 3.942485 3.785968 1.069674 2.129323 13 C 3.277427 2.439887 2.358948 2.415953 1.378477 14 H 4.347126 3.900689 2.674671 2.112461 1.075471 15 H 4.107215 2.614164 2.505882 3.384158 2.134919 16 H 2.904069 2.419037 3.000566 2.702400 2.141769 11 12 13 14 15 11 H 0.000000 12 H 1.827861 0.000000 13 C 3.384982 2.682323 0.000000 14 H 2.444913 3.064689 2.115159 0.000000 15 H 4.265056 3.748076 1.074750 2.440915 0.000000 16 H 3.764767 2.526363 1.070975 3.073992 1.825136 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 -1.616301 -0.370972 -0.266300 2 6 0 -1.108907 0.773903 0.308976 3 1 0 -2.389954 -0.932296 0.225091 4 1 0 -1.430772 -0.609628 -1.293614 5 6 0 -0.108942 1.518150 -0.278818 6 1 0 -1.411880 1.024078 1.310035 7 1 0 0.272218 2.400082 0.194971 8 1 0 0.155515 1.358746 -1.302549 9 6 0 0.110937 -1.516398 0.291396 10 6 0 1.100769 -0.773425 -0.312374 11 1 0 -0.285303 -2.394030 -0.177674 12 1 0 -0.136320 -1.356406 1.319729 13 6 0 1.621898 0.368456 0.257477 14 1 0 1.381278 -1.018441 -1.321293 15 1 0 2.387414 0.928985 -0.247381 16 1 0 1.461084 0.600621 1.290544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6815372 3.8881808 2.4633105 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 231.5829305384 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) = -231.601220122 A.U. after 13 cycles Convg = 0.6092D-08 -V/T = 2.0013 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 -0.017669983 -0.009396109 -0.015825174 2 6 0.032862709 0.010469722 0.005848102 3 1 0.000887880 0.001725132 -0.000254378 4 1 0.010182455 0.002484229 0.003539365 5 6 -0.015252659 -0.008945178 -0.008291924 6 1 -0.000759589 -0.000256749 0.000348533 7 1 0.008029292 0.003326764 0.001479850 8 1 0.013335430 0.003704883 0.002267673 9 6 0.015274994 0.009213712 0.008577852 10 6 -0.033834649 -0.010528290 -0.006783798 11 1 -0.008762439 -0.003332593 -0.001753985 12 1 -0.012231664 -0.003187821 -0.001936299 13 6 0.017819026 0.008473888 0.016165817 14 1 0.000610570 0.000208365 -0.000383671 15 1 -0.000853758 -0.001787561 0.000216979 16 1 -0.009637616 -0.002172393 -0.003214943 ------------------------------------------------------------------- Cartesian Forces: Max 0.033834649 RMS 0.010575728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006388608 RMS 0.001504477 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 --- -0.02690 0.00268 0.00615 0.00684 0.00759 Eigenvalues --- 0.00792 0.00895 0.01003 0.01063 0.01188 Eigenvalues --- 0.01209 0.01246 0.01258 0.01309 0.01383 Eigenvalues --- 0.01608 0.01720 0.01936 0.02260 0.02358 Eigenvalues --- 0.03093 0.03420 0.03607 0.04437 0.05590 Eigenvalues --- 0.06242 0.06291 0.07535 0.18197 0.23384 Eigenvalues --- 0.23629 0.26310 0.26724 0.28498 0.28681 Eigenvalues --- 0.29704 0.31418 0.31774 0.32000 0.33495 Eigenvalues --- 0.39034 0.39099 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.29290 -0.29149 0.23230 -0.23120 -0.16194 D25 R24 D93 R6 D100 1 -0.15870 -0.13656 -0.13407 0.13180 0.13100 RFO step: Lambda0=4.573249938D-11 Lambda=-1.66471544D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.01464174 RMS(Int)= 0.00046511 Iteration 2 RMS(Cart)= 0.00020909 RMS(Int)= 0.00037055 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00037055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60421 -0.00142 0.00000 0.00191 0.00259 2.60680 R2 2.03098 0.00005 0.00000 0.00057 0.00079 2.03177 R3 2.02364 -0.00039 0.00000 0.00063 0.00098 2.02462 R4 4.05582 -0.00134 0.00000 -0.04839 -0.04842 4.00740 R5 5.19127 -0.00219 0.00000 -0.03696 -0.03737 5.15389 R6 4.57929 0.00315 0.00000 0.04260 0.04235 4.62164 R7 4.50251 0.00050 0.00000 0.00926 0.00906 4.51158 R8 2.60435 -0.00100 0.00000 0.00224 0.00199 2.60634 R9 2.03222 0.00006 0.00000 -0.00013 -0.00013 2.03209 R10 4.90376 0.00405 0.00000 0.06110 0.06095 4.96470 R11 5.23115 0.00417 0.00000 0.06607 0.06620 5.29736 R12 4.82001 0.00598 0.00000 0.11491 0.11485 4.93486 R13 5.21795 -0.00241 0.00000 -0.04107 -0.04147 5.17648 R14 5.20905 0.00010 0.00000 0.00651 0.00709 5.21615 R15 4.85480 -0.00162 0.00000 -0.04701 -0.04738 4.80742 R16 4.51615 0.00099 0.00000 0.01352 0.01365 4.52980 R17 5.14004 0.00047 0.00000 0.01467 0.01530 5.15534 R18 2.02436 -0.00029 0.00000 0.00153 0.00172 2.02608 R19 2.02066 -0.00040 0.00000 0.00095 0.00107 2.02172 R20 4.89721 0.00410 0.00000 0.06284 0.06265 4.95986 R21 4.05531 -0.00135 0.00000 -0.04875 -0.04878 4.00653 R22 4.84739 -0.00166 0.00000 -0.04682 -0.04719 4.80020 R23 4.53918 0.00086 0.00000 0.00952 0.00969 4.54886 R24 4.61072 0.00286 0.00000 0.03500 0.03482 4.64554 R25 4.78817 0.00639 0.00000 0.12333 0.12327 4.91144 R26 4.45777 0.00091 0.00000 0.01799 0.01776 4.47553 R27 2.60228 -0.00098 0.00000 0.00264 0.00238 2.60465 R28 2.02410 -0.00034 0.00000 0.00150 0.00175 2.02585 R29 2.02139 -0.00033 0.00000 0.00085 0.00091 2.02230 R30 2.60494 -0.00159 0.00000 0.00164 0.00237 2.60732 R31 2.03234 0.00007 0.00000 -0.00012 -0.00012 2.03222 R32 2.03098 0.00005 0.00000 0.00056 0.00078 2.03176 R33 2.02385 -0.00037 0.00000 0.00059 0.00091 2.02476 A1 2.10374 -0.00056 0.00000 -0.00405 -0.00474 2.09900 A2 2.11979 0.00041 0.00000 -0.00817 -0.01012 2.10966 A3 2.06698 0.00233 0.00000 0.04216 0.04213 2.10911 A4 2.03413 -0.00077 0.00000 -0.00650 -0.00732 2.02681 A5 2.26937 -0.00021 0.00000 0.00257 0.00228 2.27166 A6 1.51340 -0.00020 0.00000 -0.00313 -0.00307 1.51033 A7 1.49750 -0.00011 0.00000 -0.00002 -0.00001 1.49749 A8 1.32211 0.00142 0.00000 0.03488 0.03500 1.35711 A9 2.02506 0.00115 0.00000 0.03063 0.03069 2.05575 A10 0.84337 -0.00026 0.00000 0.00145 0.00112 0.84449 A11 0.84492 -0.00005 0.00000 0.00333 0.00305 0.84797 A12 0.78015 -0.00057 0.00000 -0.00609 -0.00638 0.77377 A13 2.13856 -0.00087 0.00000 -0.00948 -0.01026 2.12830 A14 2.06931 0.00035 0.00000 0.00109 0.00079 2.07010 A15 1.80735 -0.00258 0.00000 -0.03863 -0.03896 1.76839 A16 2.02606 -0.00283 0.00000 -0.04800 -0.04828 1.97777 A17 2.06668 0.00020 0.00000 0.00209 0.00202 2.06870 A18 1.70384 -0.00040 0.00000 -0.00422 -0.00435 1.69950 A19 1.92131 -0.00082 0.00000 -0.01331 -0.01349 1.90782 A20 1.92204 -0.00004 0.00000 -0.00210 -0.00211 1.91993 A21 2.16985 -0.00029 0.00000 -0.00502 -0.00510 2.16475 A22 1.50359 0.00046 0.00000 0.00502 0.00506 1.50865 A23 1.90725 0.00034 0.00000 0.00467 0.00471 1.91196 A24 1.51659 0.00033 0.00000 0.00322 0.00337 1.51995 A25 0.93399 -0.00082 0.00000 -0.00253 -0.00281 0.93118 A26 1.05716 -0.00098 0.00000 -0.00991 -0.01015 1.04701 A27 0.81992 -0.00113 0.00000 -0.01549 -0.01552 0.80440 A28 0.79620 -0.00061 0.00000 -0.00737 -0.00769 0.78850 A29 1.05600 -0.00106 0.00000 -0.00862 -0.00889 1.04711 A30 0.98948 -0.00114 0.00000 -0.01504 -0.01521 0.97427 A31 2.11079 -0.00027 0.00000 -0.00448 -0.00530 2.10549 A32 2.10282 -0.00008 0.00000 -0.00578 -0.00678 2.09605 A33 2.18568 -0.00010 0.00000 0.00473 0.00475 2.19042 A34 2.04673 -0.00039 0.00000 -0.00727 -0.00884 2.03789 A35 2.17442 0.00141 0.00000 0.03528 0.03522 2.20964 A36 1.40747 0.00191 0.00000 0.03447 0.03477 1.44224 A37 1.36223 0.00228 0.00000 0.04518 0.04524 1.40747 A38 1.30446 0.00111 0.00000 0.03026 0.03047 1.33494 A39 1.98987 0.00103 0.00000 0.03243 0.03238 2.02225 A40 0.85366 -0.00070 0.00000 -0.00241 -0.00264 0.85102 A41 0.88353 -0.00085 0.00000 -0.00983 -0.01009 0.87344 A42 0.74978 -0.00014 0.00000 0.00275 0.00259 0.75237 A43 0.85250 -0.00066 0.00000 -0.00209 -0.00231 0.85019 A44 0.88455 -0.00084 0.00000 -0.01001 -0.01028 0.87427 A45 2.15584 0.00159 0.00000 0.03917 0.03913 2.19497 A46 0.75046 -0.00015 0.00000 0.00264 0.00248 0.75294 A47 2.17213 -0.00001 0.00000 0.00642 0.00645 2.17858 A48 1.38459 0.00206 0.00000 0.03841 0.03871 1.42330 A49 1.33439 0.00091 0.00000 0.02582 0.02599 1.36038 A50 1.35082 0.00241 0.00000 0.04832 0.04842 1.39924 A51 2.01720 0.00079 0.00000 0.02756 0.02747 2.04467 A52 2.11294 -0.00024 0.00000 -0.00448 -0.00542 2.10753 A53 2.10244 -0.00012 0.00000 -0.00572 -0.00667 2.09577 A54 2.04659 -0.00037 0.00000 -0.00687 -0.00844 2.03815 A55 0.93793 -0.00083 0.00000 -0.00330 -0.00356 0.93436 A56 1.06363 -0.00112 0.00000 -0.01015 -0.01041 1.05322 A57 1.81896 -0.00264 0.00000 -0.04068 -0.04097 1.77799 A58 1.88292 0.00042 0.00000 0.00734 0.00735 1.89028 A59 0.80152 -0.00063 0.00000 -0.00823 -0.00855 0.79297 A60 0.82244 -0.00117 0.00000 -0.01617 -0.01619 0.80625 A61 2.14851 -0.00020 0.00000 -0.00239 -0.00248 2.14604 A62 1.06668 -0.00105 0.00000 -0.01158 -0.01181 1.05486 A63 1.00171 -0.00125 0.00000 -0.01753 -0.01767 0.98404 A64 2.03880 -0.00293 0.00000 -0.05051 -0.05078 1.98802 A65 1.48875 0.00042 0.00000 0.00608 0.00623 1.49498 A66 1.70710 -0.00042 0.00000 -0.00507 -0.00517 1.70192 A67 1.91278 -0.00001 0.00000 -0.00054 -0.00056 1.91221 A68 1.93606 -0.00094 0.00000 -0.01581 -0.01595 1.92011 A69 1.49313 0.00051 0.00000 0.00661 0.00667 1.49980 A70 2.13817 -0.00084 0.00000 -0.00938 -0.01019 2.12798 A71 2.06676 0.00017 0.00000 0.00175 0.00165 2.06840 A72 2.06909 0.00034 0.00000 0.00111 0.00086 2.06995 A73 0.83811 -0.00022 0.00000 0.00232 0.00202 0.84013 A74 0.84452 -0.00005 0.00000 0.00345 0.00314 0.84766 A75 2.26089 -0.00019 0.00000 0.00343 0.00316 2.26404 A76 0.78078 -0.00060 0.00000 -0.00628 -0.00656 0.77422 A77 2.06013 0.00243 0.00000 0.04370 0.04371 2.10384 A78 1.51847 -0.00024 0.00000 -0.00370 -0.00364 1.51484 A79 1.32961 0.00135 0.00000 0.03333 0.03341 1.36302 A80 1.48386 -0.00010 0.00000 0.00074 0.00080 1.48466 A81 2.04156 0.00103 0.00000 0.02827 0.02829 2.06985 A82 2.10263 -0.00058 0.00000 -0.00433 -0.00507 2.09756 A83 2.11948 0.00043 0.00000 -0.00813 -0.00999 2.10949 A84 2.03422 -0.00079 0.00000 -0.00658 -0.00739 2.02683 D1 3.13117 -0.00007 0.00000 -0.00400 -0.00388 3.12729 D2 0.13281 0.00246 0.00000 0.04766 0.04758 0.18040 D3 2.24800 0.00110 0.00000 0.02413 0.02434 2.27234 D4 1.90274 0.00124 0.00000 0.02109 0.02137 1.92411 D5 -0.25955 -0.00462 0.00000 -0.09474 -0.09427 -0.35382 D6 3.02528 -0.00209 0.00000 -0.04308 -0.04281 2.98247 D7 -1.14272 -0.00345 0.00000 -0.06661 -0.06606 -1.20878 D8 -1.48798 -0.00331 0.00000 -0.06966 -0.06903 -1.55701 D9 1.31430 -0.00113 0.00000 -0.02826 -0.02803 1.28628 D10 -1.68406 0.00139 0.00000 0.02340 0.02343 -1.66062 D11 0.43113 0.00004 0.00000 -0.00013 0.00019 0.43132 D12 0.08587 0.00018 0.00000 -0.00317 -0.00278 0.08309 D13 -2.51533 -0.00085 0.00000 -0.01458 -0.01475 -2.53008 D14 -2.99309 -0.00061 0.00000 -0.00998 -0.01018 -3.00326 D15 -2.07375 -0.00133 0.00000 -0.02701 -0.02704 -2.10078 D16 1.99536 -0.00040 0.00000 -0.00830 -0.00834 1.98702 D17 -3.07388 -0.00004 0.00000 -0.00089 -0.00094 -3.07483 D18 2.73155 0.00020 0.00000 0.00372 0.00363 2.73518 D19 -2.63230 -0.00052 0.00000 -0.01332 -0.01323 -2.64553 D20 1.43681 0.00041 0.00000 0.00540 0.00547 1.44228 D21 -2.00637 -0.00070 0.00000 -0.01215 -0.01228 -2.01865 D22 -2.48413 -0.00046 0.00000 -0.00755 -0.00770 -2.49183 D23 -1.56479 -0.00118 0.00000 -0.02458 -0.02456 -1.58935 D24 2.50432 -0.00025 0.00000 -0.00587 -0.00587 2.49845 D25 -3.13288 0.00036 0.00000 0.00251 0.00243 -3.13045 D26 0.24296 0.00421 0.00000 0.09197 0.09173 0.33469 D27 -1.36966 0.00280 0.00000 0.05176 0.05181 -1.31785 D28 -0.13431 -0.00215 0.00000 -0.04915 -0.04909 -0.18340 D29 -3.04166 0.00170 0.00000 0.04031 0.04021 -3.00145 D30 1.62890 0.00029 0.00000 0.00010 0.00029 1.62919 D31 -2.19108 -0.00192 0.00000 -0.04462 -0.04443 -2.23552 D32 1.18475 0.00193 0.00000 0.04483 0.04487 1.22962 D33 -0.42787 0.00052 0.00000 0.00462 0.00494 -0.42293 D34 -1.82186 -0.00231 0.00000 -0.04834 -0.04816 -1.87001 D35 1.55398 0.00154 0.00000 0.04112 0.04114 1.59512 D36 -0.05864 0.00013 0.00000 0.00091 0.00122 -0.05742 D37 -2.65553 -0.00028 0.00000 -0.00716 -0.00742 -2.66295 D38 -1.65483 0.00021 0.00000 0.00251 0.00228 -1.65255 D39 -2.14793 -0.00033 0.00000 -0.00665 -0.00657 -2.15450 D40 1.46210 -0.00028 0.00000 -0.00644 -0.00657 1.45553 D41 2.46280 0.00021 0.00000 0.00323 0.00314 2.46594 D42 1.96970 -0.00034 0.00000 -0.00593 -0.00571 1.96399 D43 -3.08319 -0.00002 0.00000 0.00029 0.00018 -3.08302 D44 -2.08249 0.00047 0.00000 0.00997 0.00988 -2.07261 D45 -2.57560 -0.00008 0.00000 0.00081 0.00103 -2.57456 D46 2.75641 -0.00038 0.00000 -0.00627 -0.00631 2.75010 D47 -2.52607 0.00011 0.00000 0.00341 0.00339 -2.52268 D48 -3.01918 -0.00043 0.00000 -0.00575 -0.00545 -3.02463 D49 2.43645 -0.00016 0.00000 -0.00315 -0.00305 2.43340 D50 -2.40076 -0.00065 0.00000 -0.01081 -0.01070 -2.41145 D51 3.13247 0.00001 0.00000 0.00010 0.00013 3.13260 D52 1.71128 0.00041 0.00000 0.00567 0.00567 1.71694 D53 -3.12593 -0.00008 0.00000 -0.00200 -0.00198 -3.12792 D54 2.40730 0.00058 0.00000 0.00892 0.00884 2.41614 D55 -3.13919 0.00002 0.00000 0.00063 0.00062 -3.13857 D56 -1.69321 -0.00047 0.00000 -0.00703 -0.00703 -1.70024 D57 -2.44317 0.00019 0.00000 0.00388 0.00380 -2.43937 D58 -0.98063 0.00134 0.00000 0.02593 0.02616 -0.95447 D59 2.64142 0.00049 0.00000 0.01254 0.01245 2.65387 D60 1.57004 0.00122 0.00000 0.02468 0.02461 1.59466 D61 2.05689 0.00134 0.00000 0.02744 0.02745 2.08434 D62 -1.42077 -0.00049 0.00000 -0.00755 -0.00760 -1.42837 D63 -2.49214 0.00023 0.00000 0.00458 0.00456 -2.48758 D64 -2.00530 0.00035 0.00000 0.00734 0.00739 -1.99790 D65 3.09569 -0.00004 0.00000 -0.00118 -0.00110 3.09459 D66 2.02431 0.00068 0.00000 0.01096 0.01106 2.03537 D67 2.51116 0.00081 0.00000 0.01372 0.01389 2.52505 D68 -2.70820 -0.00027 0.00000 -0.00612 -0.00599 -2.71419 D69 2.50361 0.00045 0.00000 0.00601 0.00617 2.50978 D70 2.99045 0.00057 0.00000 0.00877 0.00901 2.99946 D71 -2.04632 0.00036 0.00000 -0.00379 -0.00303 -2.04935 D72 2.57366 0.00006 0.00000 -0.00084 -0.00106 2.57259 D73 3.01750 0.00043 0.00000 0.00622 0.00589 3.02339 D74 2.12449 0.00043 0.00000 0.00886 0.00880 2.13329 D75 -1.99510 0.00040 0.00000 0.00798 0.00775 -1.98735 D76 3.10273 0.00000 0.00000 -0.00170 -0.00156 3.10117 D77 -2.73661 0.00036 0.00000 0.00536 0.00539 -2.73121 D78 2.65357 0.00036 0.00000 0.00800 0.00830 2.66187 D79 -1.46603 0.00033 0.00000 0.00713 0.00725 -1.45877 D80 2.10294 -0.00053 0.00000 -0.01153 -0.01144 2.09150 D81 2.54679 -0.00017 0.00000 -0.00447 -0.00448 2.54231 D82 1.65378 -0.00017 0.00000 -0.00182 -0.00158 1.65221 D83 -2.46581 -0.00020 0.00000 -0.00270 -0.00262 -2.46844 D84 -2.03316 0.00038 0.00000 -0.00374 -0.00302 -2.03618 D85 -1.00379 0.00147 0.00000 0.02929 0.02947 -0.97432 D86 0.46004 -0.00065 0.00000 -0.00716 -0.00753 0.45251 D87 0.09579 -0.00029 0.00000 -0.00425 -0.00457 0.09123 D88 1.40656 -0.00298 0.00000 -0.05571 -0.05578 1.35079 D89 -1.58771 -0.00043 0.00000 -0.00381 -0.00403 -1.59175 D90 2.18259 0.00206 0.00000 0.04797 0.04777 2.23036 D91 1.81834 0.00242 0.00000 0.05088 0.05073 1.86907 D92 3.12912 -0.00027 0.00000 -0.00058 -0.00048 3.12863 D93 0.13484 0.00228 0.00000 0.05132 0.05126 0.18610 D94 -1.18482 -0.00181 0.00000 -0.04250 -0.04255 -1.22737 D95 -1.54906 -0.00145 0.00000 -0.03959 -0.03959 -1.58866 D96 -0.23829 -0.00414 0.00000 -0.09105 -0.09080 -0.32910 D97 3.05062 -0.00159 0.00000 -0.03915 -0.03906 3.01156 D98 -0.41163 -0.00009 0.00000 -0.00131 -0.00164 -0.41326 D99 -2.22952 -0.00116 0.00000 -0.02567 -0.02587 -2.25539 D100 1.16753 0.00337 0.00000 0.06420 0.06366 1.23120 D101 -0.06106 -0.00026 0.00000 0.00115 0.00078 -0.06027 D102 -1.87895 -0.00133 0.00000 -0.02321 -0.02345 -1.90240 D103 1.51810 0.00320 0.00000 0.06667 0.06608 1.58419 D104 -1.31304 0.00119 0.00000 0.02928 0.02904 -1.28401 D105 -3.13093 0.00012 0.00000 0.00492 0.00480 -3.12613 D106 0.26612 0.00466 0.00000 0.09479 0.09434 0.36045 D107 1.68105 -0.00139 0.00000 -0.02264 -0.02269 1.65836 D108 -0.13684 -0.00245 0.00000 -0.04700 -0.04693 -0.18377 D109 -3.02298 0.00208 0.00000 0.04288 0.04261 -2.98037 Item Value Threshold Converged? Maximum Force 0.006389 0.000450 NO RMS Force 0.001504 0.000300 NO Maximum Displacement 0.077432 0.001800 NO RMS Displacement 0.014678 0.001200 NO Predicted change in Energy=-8.430160D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060173 2.606180 0.665530 2 6 0 2.773860 1.991838 -0.342507 3 1 0 1.969795 2.137277 1.628832 4 1 0 1.852835 3.656737 0.630853 5 6 0 2.898086 2.554086 -1.595776 6 1 0 3.089482 0.973378 -0.202954 7 1 0 3.449386 2.053337 -2.367030 8 1 0 2.714205 3.598680 -1.735737 9 6 0 0.158313 2.155584 -0.157231 10 6 0 0.286629 2.732209 -1.402548 11 1 0 -0.384710 2.651181 0.623006 12 1 0 0.336469 1.108025 -0.030289 13 6 0 0.992618 2.122954 -2.419431 14 1 0 -0.014584 3.757015 -1.527205 15 1 0 1.086846 2.604661 -3.376016 16 1 0 1.183518 1.068799 -2.401118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379458 0.000000 3 H 1.075169 2.133975 0.000000 4 H 1.071383 2.137196 1.821647 0.000000 5 C 2.412119 1.379216 3.381353 2.695601 0.000000 6 H 2.116550 1.075338 2.442089 3.070007 2.115472 7 H 3.381120 2.135138 4.261825 3.755952 1.072154 8 H 2.679346 2.127578 3.743016 2.519142 1.069849 9 C 2.120623 2.627209 2.543978 2.397069 3.120028 10 C 2.727323 2.803240 3.517991 2.728089 2.624647 11 H 2.445667 3.368013 2.611413 2.453123 3.963480 12 H 2.387423 2.611414 2.545545 3.038487 3.332225 13 C 3.300025 2.739275 4.164555 3.520894 2.120163 14 H 3.230654 3.506391 4.064711 2.855612 3.152045 15 H 4.157098 3.524733 5.103582 4.212909 2.540159 16 H 3.540677 2.760266 4.242685 4.042061 2.407156 6 7 8 9 10 6 H 0.000000 7 H 2.445213 0.000000 8 H 3.063081 1.824036 0.000000 9 C 3.160926 3.965455 3.332685 0.000000 10 C 3.519730 3.375519 2.599021 1.378324 0.000000 11 H 3.945534 4.898778 4.008079 1.072035 2.135446 12 H 2.761707 4.005525 3.842596 1.070156 2.126865 13 C 3.260542 2.458313 2.368347 2.411365 1.379733 14 H 4.374643 3.950559 2.741322 2.114545 1.075405 15 H 4.091449 2.627472 2.515331 3.380003 2.133352 16 H 2.910967 2.470756 3.030847 2.695770 2.137401 11 12 13 14 15 11 H 0.000000 12 H 1.824342 0.000000 13 C 3.381195 2.677427 0.000000 14 H 2.446072 3.062865 2.116762 0.000000 15 H 4.261434 3.741239 1.075163 2.441142 0.000000 16 H 3.756141 2.517908 1.071457 3.070127 1.821714 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 -1.536918 -0.533828 -0.265840 2 6 0 -1.193305 0.675027 0.302935 3 1 0 -2.257474 -1.172469 0.212621 4 1 0 -1.352227 -0.725417 -1.303648 5 6 0 -0.261303 1.513386 -0.272186 6 1 0 -1.526187 0.886497 1.303346 7 1 0 -0.002507 2.443870 0.193365 8 1 0 -0.007821 1.404992 -1.305905 9 6 0 0.262789 -1.511670 0.283635 10 6 0 1.186421 -0.675615 -0.306021 11 1 0 -0.008319 -2.440871 -0.177175 12 1 0 0.023019 -1.399698 1.320557 13 6 0 1.541882 0.532332 0.258048 14 1 0 1.498900 -0.885113 -1.313474 15 1 0 2.255145 1.169308 -0.233372 16 1 0 1.380076 0.721114 1.300258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6299777 3.9330949 2.4625718 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 231.5240652479 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) = -231.609582570 A.U. after 12 cycles Convg = 0.9387D-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 -0.013635395 -0.007163886 -0.011316482 2 6 0.023559951 0.007843442 0.004905477 3 1 0.000535293 0.001553255 -0.000347439 4 1 0.007430539 0.001621203 0.002971160 5 6 -0.012735746 -0.006776394 -0.007145200 6 1 -0.000577976 -0.000230858 0.000191995 7 1 0.005628879 0.002582794 0.000984806 8 1 0.010315136 0.002879051 0.001474167 9 6 0.012699215 0.007113468 0.007354606 10 6 -0.024283034 -0.007946443 -0.005517035 11 1 -0.006168188 -0.002601744 -0.001218632 12 1 -0.009480519 -0.002510714 -0.001199060 13 6 0.013774755 0.006541998 0.011507570 14 1 0.000404302 0.000163683 -0.000259382 15 1 -0.000515013 -0.001642505 0.000281325 16 1 -0.006952199 -0.001426350 -0.002667876 ------------------------------------------------------------------- Cartesian Forces: Max 0.024283034 RMS 0.007919019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004731872 RMS 0.001090684 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 --- -0.02680 0.00268 0.00615 0.00731 0.00758 Eigenvalues --- 0.00791 0.00898 0.01001 0.01060 0.01186 Eigenvalues --- 0.01209 0.01252 0.01261 0.01307 0.01380 Eigenvalues --- 0.01605 0.01716 0.01927 0.02250 0.02363 Eigenvalues --- 0.03079 0.03405 0.03595 0.04428 0.05501 Eigenvalues --- 0.06163 0.06253 0.07451 0.18095 0.23346 Eigenvalues --- 0.23554 0.26275 0.26667 0.28451 0.28535 Eigenvalues --- 0.29540 0.31361 0.31708 0.31851 0.33390 Eigenvalues --- 0.39034 0.39096 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.29451 -0.29339 0.23319 -0.23239 -0.16009 D25 R24 D93 R6 D28 1 -0.15697 -0.13729 -0.13282 0.13275 -0.12956 RFO step: Lambda0=3.716404228D-08 Lambda=-1.10652536D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.01405367 RMS(Int)= 0.00050364 Iteration 2 RMS(Cart)= 0.00022997 RMS(Int)= 0.00040090 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00040090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60680 -0.00058 0.00000 0.00425 0.00488 2.61168 R2 2.03177 -0.00004 0.00000 0.00034 0.00057 2.03234 R3 2.02462 -0.00021 0.00000 0.00144 0.00183 2.02645 R4 4.00740 -0.00130 0.00000 -0.05752 -0.05759 3.94981 R5 5.15389 -0.00138 0.00000 -0.03792 -0.03836 5.11553 R6 4.62164 0.00197 0.00000 0.03148 0.03122 4.65286 R7 4.51158 0.00040 0.00000 0.00915 0.00896 4.52054 R8 2.60634 -0.00011 0.00000 0.00472 0.00447 2.61081 R9 2.03209 0.00007 0.00000 -0.00001 -0.00001 2.03209 R10 4.96470 0.00269 0.00000 0.05064 0.05045 5.01515 R11 5.29736 0.00291 0.00000 0.06107 0.06122 5.35858 R12 4.93486 0.00441 0.00000 0.11553 0.11547 5.05033 R13 5.17648 -0.00154 0.00000 -0.04246 -0.04287 5.13361 R14 5.21615 0.00032 0.00000 0.01017 0.01079 5.22694 R15 4.80742 -0.00147 0.00000 -0.05331 -0.05367 4.75375 R16 4.52980 0.00061 0.00000 0.00905 0.00916 4.53897 R17 5.15534 0.00063 0.00000 0.02101 0.02168 5.17702 R18 2.02608 -0.00006 0.00000 0.00213 0.00233 2.02841 R19 2.02172 -0.00014 0.00000 0.00217 0.00244 2.02416 R20 4.95986 0.00273 0.00000 0.05297 0.05273 5.01260 R21 4.00653 -0.00132 0.00000 -0.05715 -0.05722 3.94931 R22 4.80020 -0.00149 0.00000 -0.05208 -0.05244 4.74776 R23 4.54886 0.00049 0.00000 0.00411 0.00427 4.55313 R24 4.64554 0.00175 0.00000 0.02367 0.02349 4.66902 R25 4.91144 0.00473 0.00000 0.12502 0.12496 5.03640 R26 4.47553 0.00070 0.00000 0.01923 0.01898 4.49451 R27 2.60465 -0.00013 0.00000 0.00520 0.00494 2.60959 R28 2.02585 -0.00011 0.00000 0.00216 0.00244 2.02829 R29 2.02230 -0.00008 0.00000 0.00198 0.00217 2.02447 R30 2.60732 -0.00066 0.00000 0.00404 0.00472 2.61204 R31 2.03222 0.00007 0.00000 -0.00002 -0.00002 2.03220 R32 2.03176 -0.00003 0.00000 0.00036 0.00058 2.03234 R33 2.02476 -0.00018 0.00000 0.00139 0.00172 2.02648 A1 2.09900 -0.00036 0.00000 -0.00503 -0.00579 2.09320 A2 2.10966 -0.00003 0.00000 -0.01138 -0.01338 2.09629 A3 2.10911 0.00168 0.00000 0.04187 0.04186 2.15097 A4 2.02681 -0.00056 0.00000 -0.00995 -0.01088 2.01593 A5 2.27166 -0.00003 0.00000 0.00423 0.00397 2.27563 A6 1.51033 -0.00014 0.00000 -0.00146 -0.00140 1.50893 A7 1.49749 -0.00006 0.00000 0.00044 0.00049 1.49798 A8 1.35711 0.00113 0.00000 0.03527 0.03544 1.39255 A9 2.05575 0.00096 0.00000 0.03259 0.03265 2.08839 A10 0.84449 -0.00007 0.00000 0.00209 0.00178 0.84627 A11 0.84797 0.00006 0.00000 0.00375 0.00345 0.85141 A12 0.77377 -0.00037 0.00000 -0.00598 -0.00631 0.76746 A13 2.12830 -0.00057 0.00000 -0.00993 -0.01083 2.11747 A14 2.07010 0.00015 0.00000 -0.00015 -0.00048 2.06962 A15 1.76839 -0.00173 0.00000 -0.03710 -0.03742 1.73097 A16 1.97777 -0.00196 0.00000 -0.04623 -0.04652 1.93125 A17 2.06870 0.00010 0.00000 0.00098 0.00091 2.06961 A18 1.69950 -0.00023 0.00000 -0.00522 -0.00539 1.69411 A19 1.90782 -0.00055 0.00000 -0.01433 -0.01457 1.89325 A20 1.91993 -0.00006 0.00000 -0.00297 -0.00298 1.91695 A21 2.16475 -0.00021 0.00000 -0.00652 -0.00661 2.15814 A22 1.50865 0.00025 0.00000 0.00359 0.00367 1.51232 A23 1.91196 0.00023 0.00000 0.00316 0.00319 1.91516 A24 1.51995 0.00022 0.00000 0.00196 0.00211 1.52207 A25 0.93118 -0.00038 0.00000 -0.00100 -0.00130 0.92988 A26 1.04701 -0.00056 0.00000 -0.00794 -0.00820 1.03881 A27 0.80440 -0.00067 0.00000 -0.01417 -0.01428 0.79012 A28 0.78850 -0.00042 0.00000 -0.00741 -0.00774 0.78076 A29 1.04711 -0.00056 0.00000 -0.00699 -0.00731 1.03979 A30 0.97427 -0.00067 0.00000 -0.01283 -0.01303 0.96125 A31 2.10549 -0.00020 0.00000 -0.00635 -0.00721 2.09828 A32 2.09605 -0.00018 0.00000 -0.00717 -0.00837 2.08768 A33 2.19042 -0.00001 0.00000 0.00726 0.00728 2.19771 A34 2.03789 -0.00044 0.00000 -0.01242 -0.01420 2.02369 A35 2.20964 0.00111 0.00000 0.03455 0.03448 2.24412 A36 1.44224 0.00136 0.00000 0.03339 0.03367 1.47591 A37 1.40747 0.00166 0.00000 0.04225 0.04233 1.44980 A38 1.33494 0.00098 0.00000 0.03424 0.03448 1.36942 A39 2.02225 0.00094 0.00000 0.03757 0.03755 2.05979 A40 0.85102 -0.00038 0.00000 -0.00131 -0.00155 0.84948 A41 0.87344 -0.00054 0.00000 -0.00837 -0.00866 0.86478 A42 0.75237 -0.00007 0.00000 0.00275 0.00257 0.75493 A43 0.85019 -0.00036 0.00000 -0.00087 -0.00110 0.84909 A44 0.87427 -0.00054 0.00000 -0.00856 -0.00887 0.86540 A45 2.19497 0.00125 0.00000 0.03919 0.03915 2.23412 A46 0.75294 -0.00008 0.00000 0.00264 0.00244 0.75538 A47 2.17858 0.00006 0.00000 0.00957 0.00960 2.18817 A48 1.42330 0.00149 0.00000 0.03801 0.03829 1.46159 A49 1.36038 0.00081 0.00000 0.02906 0.02926 1.38964 A50 1.39924 0.00177 0.00000 0.04595 0.04609 1.44533 A51 2.04467 0.00075 0.00000 0.03212 0.03205 2.07672 A52 2.10753 -0.00019 0.00000 -0.00665 -0.00768 2.09985 A53 2.09577 -0.00019 0.00000 -0.00704 -0.00820 2.08757 A54 2.03815 -0.00042 0.00000 -0.01213 -0.01394 2.02421 A55 0.93436 -0.00040 0.00000 -0.00186 -0.00215 0.93221 A56 1.05322 -0.00061 0.00000 -0.00873 -0.00903 1.04419 A57 1.77799 -0.00178 0.00000 -0.03924 -0.03952 1.73848 A58 1.89028 0.00030 0.00000 0.00681 0.00681 1.89709 A59 0.79297 -0.00045 0.00000 -0.00843 -0.00875 0.78422 A60 0.80625 -0.00069 0.00000 -0.01491 -0.01501 0.79124 A61 2.14604 -0.00013 0.00000 -0.00284 -0.00294 2.14310 A62 1.05486 -0.00061 0.00000 -0.00995 -0.01021 1.04465 A63 0.98404 -0.00075 0.00000 -0.01569 -0.01584 0.96820 A64 1.98802 -0.00204 0.00000 -0.04903 -0.04929 1.93873 A65 1.49498 0.00032 0.00000 0.00599 0.00615 1.50112 A66 1.70192 -0.00025 0.00000 -0.00633 -0.00646 1.69546 A67 1.91221 -0.00003 0.00000 -0.00076 -0.00080 1.91141 A68 1.92011 -0.00064 0.00000 -0.01741 -0.01761 1.90250 A69 1.49980 0.00030 0.00000 0.00597 0.00607 1.50587 A70 2.12798 -0.00055 0.00000 -0.00978 -0.01072 2.11725 A71 2.06840 0.00008 0.00000 0.00060 0.00050 2.06890 A72 2.06995 0.00014 0.00000 -0.00009 -0.00034 2.06961 A73 0.84013 -0.00002 0.00000 0.00310 0.00282 0.84294 A74 0.84766 0.00006 0.00000 0.00377 0.00342 0.85109 A75 2.26404 0.00000 0.00000 0.00538 0.00513 2.26918 A76 0.77422 -0.00038 0.00000 -0.00614 -0.00644 0.76778 A77 2.10384 0.00176 0.00000 0.04359 0.04362 2.14746 A78 1.51484 -0.00017 0.00000 -0.00205 -0.00200 1.51284 A79 1.36302 0.00107 0.00000 0.03289 0.03301 1.39603 A80 1.48466 -0.00003 0.00000 0.00180 0.00191 1.48656 A81 2.06985 0.00086 0.00000 0.02909 0.02908 2.09893 A82 2.09756 -0.00037 0.00000 -0.00521 -0.00603 2.09153 A83 2.10949 -0.00003 0.00000 -0.01117 -0.01304 2.09645 A84 2.02683 -0.00056 0.00000 -0.00999 -0.01087 2.01596 D1 3.12729 -0.00006 0.00000 -0.00465 -0.00454 3.12275 D2 0.18040 0.00183 0.00000 0.04964 0.04951 0.22990 D3 2.27234 0.00091 0.00000 0.02595 0.02610 2.29844 D4 1.92411 0.00096 0.00000 0.02295 0.02318 1.94728 D5 -0.35382 -0.00343 0.00000 -0.09740 -0.09682 -0.45064 D6 2.98247 -0.00154 0.00000 -0.04311 -0.04277 2.93970 D7 -1.20878 -0.00246 0.00000 -0.06680 -0.06618 -1.27496 D8 -1.55701 -0.00241 0.00000 -0.06980 -0.06910 -1.62611 D9 1.28628 -0.00087 0.00000 -0.03096 -0.03071 1.25557 D10 -1.66062 0.00101 0.00000 0.02333 0.02334 -1.63728 D11 0.43132 0.00009 0.00000 -0.00036 -0.00007 0.43125 D12 0.08309 0.00014 0.00000 -0.00336 -0.00299 0.08010 D13 -2.53008 -0.00063 0.00000 -0.01364 -0.01380 -2.54388 D14 -3.00326 -0.00044 0.00000 -0.00923 -0.00936 -3.01262 D15 -2.10078 -0.00099 0.00000 -0.02631 -0.02636 -2.12715 D16 1.98702 -0.00031 0.00000 -0.00764 -0.00767 1.97935 D17 -3.07483 -0.00004 0.00000 -0.00208 -0.00213 -3.07695 D18 2.73518 0.00015 0.00000 0.00233 0.00231 2.73749 D19 -2.64553 -0.00040 0.00000 -0.01475 -0.01469 -2.66022 D20 1.44228 0.00028 0.00000 0.00392 0.00400 1.44628 D21 -2.01865 -0.00056 0.00000 -0.01368 -0.01383 -2.03247 D22 -2.49183 -0.00038 0.00000 -0.00926 -0.00939 -2.50121 D23 -1.58935 -0.00093 0.00000 -0.02634 -0.02639 -1.61574 D24 2.49845 -0.00024 0.00000 -0.00768 -0.00770 2.49076 D25 -3.13045 0.00022 0.00000 0.00346 0.00339 -3.12705 D26 0.33469 0.00323 0.00000 0.09885 0.09853 0.43322 D27 -1.31785 0.00202 0.00000 0.05226 0.05227 -1.26559 D28 -0.18340 -0.00166 0.00000 -0.05091 -0.05080 -0.23420 D29 -3.00145 0.00135 0.00000 0.04448 0.04433 -2.95711 D30 1.62919 0.00014 0.00000 -0.00211 -0.00193 1.62726 D31 -2.23552 -0.00146 0.00000 -0.04417 -0.04391 -2.27943 D32 1.22962 0.00154 0.00000 0.05123 0.05123 1.28085 D33 -0.42293 0.00033 0.00000 0.00464 0.00496 -0.41796 D34 -1.87001 -0.00168 0.00000 -0.04725 -0.04706 -1.91707 D35 1.59512 0.00133 0.00000 0.04815 0.04808 1.64320 D36 -0.05742 0.00012 0.00000 0.00156 0.00182 -0.05561 D37 -2.66295 -0.00024 0.00000 -0.00911 -0.00936 -2.67232 D38 -1.65255 0.00008 0.00000 -0.00066 -0.00091 -1.65346 D39 -2.15450 -0.00027 0.00000 -0.00643 -0.00632 -2.16082 D40 1.45553 -0.00021 0.00000 -0.00628 -0.00640 1.44913 D41 2.46594 0.00011 0.00000 0.00217 0.00205 2.46799 D42 1.96399 -0.00024 0.00000 -0.00360 -0.00335 1.96063 D43 -3.08302 0.00003 0.00000 -0.00046 -0.00059 -3.08361 D44 -2.07261 0.00035 0.00000 0.00799 0.00786 -2.06475 D45 -2.57456 -0.00001 0.00000 0.00222 0.00246 -2.57211 D46 2.75010 -0.00018 0.00000 -0.00599 -0.00603 2.74407 D47 -2.52268 0.00014 0.00000 0.00246 0.00242 -2.52026 D48 -3.02463 -0.00022 0.00000 -0.00332 -0.00298 -3.02761 D49 2.43340 -0.00013 0.00000 -0.00327 -0.00321 2.43019 D50 -2.41145 -0.00037 0.00000 -0.00894 -0.00879 -2.42025 D51 3.13260 0.00001 0.00000 0.00043 0.00046 3.13306 D52 1.71694 0.00018 0.00000 0.00322 0.00315 1.72009 D53 -3.12792 -0.00006 0.00000 -0.00245 -0.00244 -3.13035 D54 2.41614 0.00032 0.00000 0.00691 0.00681 2.42295 D55 -3.13857 0.00002 0.00000 0.00065 0.00063 -3.13793 D56 -1.70024 -0.00023 0.00000 -0.00502 -0.00495 -1.70519 D57 -2.43937 0.00016 0.00000 0.00434 0.00430 -2.43507 D58 -0.95447 0.00098 0.00000 0.02562 0.02588 -0.92859 D59 2.65387 0.00037 0.00000 0.01371 0.01363 2.66750 D60 1.59466 0.00093 0.00000 0.02610 0.02608 1.62074 D61 2.08434 0.00100 0.00000 0.02715 0.02717 2.11150 D62 -1.42837 -0.00035 0.00000 -0.00659 -0.00665 -1.43501 D63 -2.48758 0.00021 0.00000 0.00581 0.00581 -2.48178 D64 -1.99790 0.00028 0.00000 0.00685 0.00689 -1.99101 D65 3.09459 -0.00003 0.00000 -0.00044 -0.00037 3.09422 D66 2.03537 0.00054 0.00000 0.01196 0.01208 2.04745 D67 2.52505 0.00060 0.00000 0.01300 0.01317 2.53822 D68 -2.71419 -0.00021 0.00000 -0.00517 -0.00509 -2.71928 D69 2.50978 0.00036 0.00000 0.00723 0.00736 2.51715 D70 2.99946 0.00042 0.00000 0.00827 0.00845 3.00791 D71 -2.04935 0.00023 0.00000 -0.00121 -0.00040 -2.04975 D72 2.57259 -0.00001 0.00000 -0.00225 -0.00248 2.57011 D73 3.02339 0.00021 0.00000 0.00373 0.00335 3.02675 D74 2.13329 0.00035 0.00000 0.00935 0.00925 2.14255 D75 -1.98735 0.00030 0.00000 0.00645 0.00619 -1.98117 D76 3.10117 -0.00006 0.00000 -0.00137 -0.00121 3.09996 D77 -2.73121 0.00016 0.00000 0.00461 0.00463 -2.72659 D78 2.66187 0.00030 0.00000 0.01023 0.01053 2.67240 D79 -1.45877 0.00025 0.00000 0.00733 0.00746 -1.45131 D80 2.09150 -0.00041 0.00000 -0.01005 -0.00992 2.08159 D81 2.54231 -0.00019 0.00000 -0.00407 -0.00408 2.53823 D82 1.65221 -0.00005 0.00000 0.00155 0.00182 1.65403 D83 -2.46844 -0.00010 0.00000 -0.00135 -0.00125 -2.46968 D84 -2.03618 0.00024 0.00000 -0.00154 -0.00078 -2.03696 D85 -0.97432 0.00109 0.00000 0.02933 0.02952 -0.94479 D86 0.45251 -0.00044 0.00000 -0.00810 -0.00849 0.44402 D87 0.09123 -0.00024 0.00000 -0.00585 -0.00612 0.08510 D88 1.35079 -0.00218 0.00000 -0.05725 -0.05729 1.29349 D89 -1.59175 -0.00027 0.00000 -0.00314 -0.00336 -1.59511 D90 2.23036 0.00157 0.00000 0.04801 0.04772 2.27808 D91 1.86907 0.00178 0.00000 0.05026 0.05009 1.91917 D92 3.12863 -0.00016 0.00000 -0.00114 -0.00108 3.12756 D93 0.18610 0.00175 0.00000 0.05297 0.05285 0.23895 D94 -1.22737 -0.00146 0.00000 -0.04927 -0.04929 -1.27666 D95 -1.58866 -0.00126 0.00000 -0.04703 -0.04692 -1.63557 D96 -0.32910 -0.00319 0.00000 -0.09842 -0.09809 -0.42718 D97 3.01156 -0.00129 0.00000 -0.04431 -0.04416 2.96740 D98 -0.41326 -0.00013 0.00000 -0.00135 -0.00166 -0.41492 D99 -2.25539 -0.00096 0.00000 -0.02793 -0.02807 -2.28346 D100 1.23120 0.00239 0.00000 0.06321 0.06262 1.29382 D101 -0.06027 -0.00020 0.00000 0.00106 0.00070 -0.05958 D102 -1.90240 -0.00103 0.00000 -0.02552 -0.02572 -1.92812 D103 1.58419 0.00233 0.00000 0.06562 0.06498 1.64916 D104 -1.28401 0.00092 0.00000 0.03236 0.03209 -1.25191 D105 -3.12613 0.00010 0.00000 0.00578 0.00567 -3.12046 D106 0.36045 0.00345 0.00000 0.09692 0.09637 0.45682 D107 1.65836 -0.00099 0.00000 -0.02173 -0.02176 1.63659 D108 -0.18377 -0.00182 0.00000 -0.04831 -0.04818 -0.23195 D109 -2.98037 0.00154 0.00000 0.04283 0.04251 -2.93786 Item Value Threshold Converged? Maximum Force 0.004732 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.080604 0.001800 NO RMS Displacement 0.014093 0.001200 NO Predicted change in Energy=-5.953943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043348 2.598167 0.639901 2 6 0 2.795717 1.995453 -0.350409 3 1 0 1.962280 2.136804 1.607996 4 1 0 1.873280 3.656702 0.617176 5 6 0 2.901523 2.551466 -1.610734 6 1 0 3.110181 0.976828 -0.209478 7 1 0 3.479843 2.061372 -2.370680 8 1 0 2.756859 3.605096 -1.738304 9 6 0 0.155127 2.159669 -0.141804 10 6 0 0.263602 2.727994 -1.395689 11 1 0 -0.418355 2.644602 0.624996 12 1 0 0.297269 1.104289 -0.024919 13 6 0 1.010152 2.129736 -2.393346 14 1 0 -0.039569 3.751797 -1.523722 15 1 0 1.094410 2.602996 -3.355407 16 1 0 1.167255 1.068971 -2.385199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382041 0.000000 3 H 1.075470 2.133061 0.000000 4 H 1.072350 2.132337 1.816517 0.000000 5 C 2.409150 1.381580 3.378512 2.691173 0.000000 6 H 2.118565 1.075335 2.442628 3.065127 2.118145 7 H 3.378648 2.133979 4.258937 3.748787 1.073389 8 H 2.679339 2.125726 3.739646 2.516279 1.071139 9 C 2.090149 2.653903 2.515576 2.401917 3.139100 10 C 2.707024 2.835636 3.501019 2.739560 2.652552 11 H 2.462187 3.420976 2.625180 2.505195 4.003593 12 H 2.392164 2.672519 2.550443 3.067720 3.375095 13 C 3.238442 2.716591 4.113069 3.484230 2.089885 14 H 3.217245 3.535570 4.052561 2.872538 3.177796 15 H 4.106457 3.506218 5.060227 4.183103 2.512408 16 H 3.501030 2.765977 4.209268 4.026050 2.409413 6 7 8 9 10 6 H 0.000000 7 H 2.446156 0.000000 8 H 3.061035 1.818155 0.000000 9 C 3.183714 4.003909 3.377437 0.000000 10 C 3.546363 3.426251 2.665149 1.380938 0.000000 11 H 3.991038 4.950776 4.073048 1.073324 2.134289 12 H 2.821839 4.067847 3.903754 1.071305 2.125221 13 C 3.241697 2.470741 2.378392 2.408611 1.382233 14 H 4.398705 3.995139 2.808483 2.117185 1.075396 15 H 4.074877 2.636918 2.526452 3.377282 2.132219 16 H 2.918427 2.516572 3.062229 2.691997 2.132622 11 12 13 14 15 11 H 0.000000 12 H 1.818536 0.000000 13 C 3.378774 2.677535 0.000000 14 H 2.446701 3.060909 2.118783 0.000000 15 H 4.258380 3.738142 1.075470 2.441458 0.000000 16 H 3.749406 2.515759 1.072367 3.065309 1.816547 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 -1.395930 -0.774163 -0.264717 2 6 0 -1.300802 0.485386 0.296110 3 1 0 -2.010929 -1.523732 0.200642 4 1 0 -1.213776 -0.911629 -1.312504 5 6 0 -0.502120 1.463046 -0.265185 6 1 0 -1.667507 0.632213 1.296266 7 1 0 -0.430921 2.431272 0.192672 8 1 0 -0.267738 1.420036 -1.309480 9 6 0 0.502772 -1.461376 0.275088 10 6 0 1.295616 -0.487096 -0.298643 11 1 0 0.423171 -2.431176 -0.177875 12 1 0 0.277414 -1.412153 1.321264 13 6 0 1.400173 0.773750 0.258046 14 1 0 1.645493 -0.635955 -1.304577 15 1 0 2.009211 1.520602 -0.219363 16 1 0 1.237330 0.913239 1.308758 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6023197 3.9685583 2.4635887 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 231.5184907639 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) = -231.615452956 A.U. after 13 cycles Convg = 0.6403D-08 -V/T = 2.0015 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 -0.009028614 -0.004598560 -0.006897638 2 6 0.014455738 0.005140534 0.003612671 3 1 0.000284254 0.001153628 -0.000303202 4 1 0.004529049 0.000745797 0.002227416 5 6 -0.009128839 -0.004216038 -0.005053603 6 1 -0.000387914 -0.000210442 0.000025799 7 1 0.003187530 0.001644566 0.000529502 8 1 0.006922442 0.001746994 0.000745295 9 6 0.009060247 0.004612173 0.005229625 10 6 -0.014896380 -0.005315745 -0.004008473 11 1 -0.003510532 -0.001677256 -0.000704059 12 1 -0.006363754 -0.001553451 -0.000538008 13 6 0.009089311 0.004329496 0.006990091 14 1 0.000214923 0.000133138 -0.000127191 15 1 -0.000273055 -0.001266476 0.000225193 16 1 -0.004154405 -0.000668359 -0.001953418 ------------------------------------------------------------------- Cartesian Forces: Max 0.014896380 RMS 0.005097095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003000286 RMS 0.000681595 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 --- -0.02667 0.00267 0.00614 0.00751 0.00763 Eigenvalues --- 0.00790 0.00901 0.00999 0.01057 0.01183 Eigenvalues --- 0.01203 0.01245 0.01291 0.01308 0.01379 Eigenvalues --- 0.01602 0.01710 0.01917 0.02238 0.02382 Eigenvalues --- 0.03060 0.03386 0.03579 0.04413 0.05388 Eigenvalues --- 0.06061 0.06206 0.07348 0.17967 0.23280 Eigenvalues --- 0.23455 0.26230 0.26583 0.28341 0.28385 Eigenvalues --- 0.29335 0.31288 0.31595 0.31689 0.33275 Eigenvalues --- 0.39034 0.39091 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.29638 -0.29537 0.23409 -0.23343 -0.15796 D25 R24 R6 D93 R7 1 -0.15500 -0.13812 0.13373 -0.13127 0.12892 RFO step: Lambda0=1.882682201D-08 Lambda=-5.63078788D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.813 Iteration 1 RMS(Cart)= 0.01319752 RMS(Int)= 0.00053283 Iteration 2 RMS(Cart)= 0.00024862 RMS(Int)= 0.00042187 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00042187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61168 -0.00009 0.00000 0.00641 0.00698 2.61866 R2 2.03234 -0.00006 0.00000 0.00019 0.00038 2.03273 R3 2.02645 -0.00014 0.00000 0.00201 0.00244 2.02889 R4 3.94981 -0.00104 0.00000 -0.06853 -0.06861 3.88120 R5 5.11553 -0.00068 0.00000 -0.03737 -0.03781 5.07772 R6 4.65286 0.00093 0.00000 0.01434 0.01410 4.66696 R7 4.52054 0.00025 0.00000 0.00785 0.00767 4.52820 R8 2.61081 0.00034 0.00000 0.00711 0.00691 2.61772 R9 2.03209 0.00009 0.00000 0.00021 0.00021 2.03230 R10 5.01515 0.00146 0.00000 0.03696 0.03669 5.05184 R11 5.35858 0.00173 0.00000 0.05476 0.05493 5.41351 R12 5.05033 0.00278 0.00000 0.11589 0.11584 5.16616 R13 5.13361 -0.00079 0.00000 -0.04364 -0.04401 5.08960 R14 5.22694 0.00040 0.00000 0.01313 0.01371 5.24065 R15 4.75375 -0.00110 0.00000 -0.05971 -0.05998 4.69377 R16 4.53897 0.00025 0.00000 0.00040 0.00042 4.53938 R17 5.17702 0.00064 0.00000 0.02964 0.03024 5.20726 R18 2.02841 0.00005 0.00000 0.00255 0.00275 2.03116 R19 2.02416 -0.00005 0.00000 0.00332 0.00381 2.02796 R20 5.01260 0.00149 0.00000 0.03991 0.03960 5.05220 R21 3.94931 -0.00106 0.00000 -0.06797 -0.06805 3.88126 R22 4.74776 -0.00110 0.00000 -0.05746 -0.05774 4.69002 R23 4.55313 0.00016 0.00000 -0.00649 -0.00641 4.54673 R24 4.66902 0.00080 0.00000 0.00565 0.00551 4.67453 R25 5.03640 0.00300 0.00000 0.12715 0.12711 5.16351 R26 4.49451 0.00044 0.00000 0.02002 0.01974 4.51425 R27 2.60959 0.00032 0.00000 0.00768 0.00747 2.61707 R28 2.02829 0.00001 0.00000 0.00265 0.00293 2.03122 R29 2.02447 0.00001 0.00000 0.00304 0.00340 2.02788 R30 2.61204 -0.00013 0.00000 0.00626 0.00690 2.61895 R31 2.03220 0.00008 0.00000 0.00018 0.00018 2.03238 R32 2.03234 -0.00006 0.00000 0.00024 0.00044 2.03278 R33 2.02648 -0.00010 0.00000 0.00191 0.00225 2.02873 A1 2.09320 -0.00020 0.00000 -0.00693 -0.00773 2.08547 A2 2.09629 -0.00018 0.00000 -0.01270 -0.01467 2.08162 A3 2.15097 0.00102 0.00000 0.04153 0.04153 2.19250 A4 2.01593 -0.00039 0.00000 -0.01448 -0.01549 2.00045 A5 2.27563 0.00008 0.00000 0.00643 0.00623 2.28185 A6 1.50893 -0.00007 0.00000 0.00166 0.00169 1.51062 A7 1.49798 -0.00002 0.00000 0.00055 0.00067 1.49865 A8 1.39255 0.00074 0.00000 0.03278 0.03297 1.42552 A9 2.08839 0.00066 0.00000 0.03299 0.03293 2.12132 A10 0.84627 0.00005 0.00000 0.00289 0.00263 0.84890 A11 0.85141 0.00009 0.00000 0.00407 0.00374 0.85516 A12 0.76746 -0.00021 0.00000 -0.00552 -0.00590 0.76156 A13 2.11747 -0.00032 0.00000 -0.00993 -0.01098 2.10649 A14 2.06962 0.00003 0.00000 -0.00189 -0.00228 2.06734 A15 1.73097 -0.00096 0.00000 -0.03439 -0.03470 1.69627 A16 1.93125 -0.00113 0.00000 -0.04266 -0.04293 1.88833 A17 2.06961 0.00003 0.00000 -0.00084 -0.00092 2.06869 A18 1.69411 -0.00013 0.00000 -0.00688 -0.00708 1.68703 A19 1.89325 -0.00033 0.00000 -0.01575 -0.01604 1.87721 A20 1.91695 -0.00007 0.00000 -0.00440 -0.00446 1.91249 A21 2.15814 -0.00015 0.00000 -0.00927 -0.00939 2.14875 A22 1.51232 0.00011 0.00000 0.00168 0.00178 1.51410 A23 1.91516 0.00011 0.00000 0.00037 0.00038 1.91553 A24 1.52207 0.00013 0.00000 -0.00054 -0.00041 1.52165 A25 0.92988 -0.00010 0.00000 0.00095 0.00063 0.93051 A26 1.03881 -0.00024 0.00000 -0.00460 -0.00488 1.03393 A27 0.79012 -0.00033 0.00000 -0.01285 -0.01303 0.77708 A28 0.78076 -0.00026 0.00000 -0.00692 -0.00722 0.77354 A29 1.03979 -0.00021 0.00000 -0.00471 -0.00507 1.03473 A30 0.96125 -0.00029 0.00000 -0.00877 -0.00898 0.95227 A31 2.09828 -0.00013 0.00000 -0.00884 -0.00968 2.08860 A32 2.08768 -0.00017 0.00000 -0.00834 -0.00980 2.07787 A33 2.19771 0.00005 0.00000 0.01090 0.01093 2.20863 A34 2.02369 -0.00040 0.00000 -0.01840 -0.02035 2.00333 A35 2.24412 0.00071 0.00000 0.03152 0.03142 2.27554 A36 1.47591 0.00079 0.00000 0.03057 0.03080 1.50670 A37 1.44980 0.00098 0.00000 0.03547 0.03556 1.48537 A38 1.36942 0.00072 0.00000 0.03848 0.03875 1.40817 A39 2.05979 0.00072 0.00000 0.04422 0.04424 2.10403 A40 0.84948 -0.00016 0.00000 -0.00004 -0.00028 0.84919 A41 0.86478 -0.00028 0.00000 -0.00583 -0.00613 0.85864 A42 0.75493 -0.00003 0.00000 0.00285 0.00265 0.75759 A43 0.84909 -0.00014 0.00000 0.00049 0.00026 0.84934 A44 0.86540 -0.00028 0.00000 -0.00607 -0.00640 0.85900 A45 2.23412 0.00081 0.00000 0.03710 0.03703 2.27115 A46 0.75538 -0.00005 0.00000 0.00261 0.00239 0.75777 A47 2.18817 0.00010 0.00000 0.01427 0.01430 2.20247 A48 1.46159 0.00088 0.00000 0.03626 0.03647 1.49805 A49 1.38964 0.00060 0.00000 0.03150 0.03172 1.42137 A50 1.44533 0.00106 0.00000 0.03970 0.03988 1.48520 A51 2.07672 0.00058 0.00000 0.03727 0.03721 2.11393 A52 2.09985 -0.00013 0.00000 -0.00941 -0.01046 2.08940 A53 2.08757 -0.00018 0.00000 -0.00822 -0.00963 2.07794 A54 2.02421 -0.00040 0.00000 -0.01838 -0.02041 2.00379 A55 0.93221 -0.00011 0.00000 -0.00015 -0.00044 0.93178 A56 1.04419 -0.00025 0.00000 -0.00688 -0.00722 1.03697 A57 1.73848 -0.00100 0.00000 -0.03717 -0.03740 1.70108 A58 1.89709 0.00017 0.00000 0.00618 0.00613 1.90322 A59 0.78422 -0.00028 0.00000 -0.00826 -0.00857 0.77565 A60 0.79124 -0.00035 0.00000 -0.01368 -0.01386 0.77738 A61 2.14310 -0.00008 0.00000 -0.00350 -0.00363 2.13947 A62 1.04465 -0.00028 0.00000 -0.00722 -0.00749 1.03716 A63 0.96820 -0.00034 0.00000 -0.01225 -0.01241 0.95579 A64 1.93873 -0.00119 0.00000 -0.04626 -0.04649 1.89224 A65 1.50112 0.00021 0.00000 0.00605 0.00618 1.50731 A66 1.69546 -0.00014 0.00000 -0.00825 -0.00842 1.68704 A67 1.91141 -0.00004 0.00000 -0.00106 -0.00115 1.91026 A68 1.90250 -0.00039 0.00000 -0.01981 -0.02007 1.88243 A69 1.50587 0.00016 0.00000 0.00544 0.00557 1.51143 A70 2.11725 -0.00030 0.00000 -0.00978 -0.01092 2.10634 A71 2.06890 0.00001 0.00000 -0.00112 -0.00119 2.06771 A72 2.06961 0.00002 0.00000 -0.00175 -0.00201 2.06760 A73 0.84294 0.00008 0.00000 0.00421 0.00398 0.84693 A74 0.85109 0.00009 0.00000 0.00408 0.00371 0.85479 A75 2.26918 0.00011 0.00000 0.00835 0.00817 2.27735 A76 0.76778 -0.00022 0.00000 -0.00560 -0.00596 0.76181 A77 2.14746 0.00108 0.00000 0.04377 0.04383 2.19129 A78 1.51284 -0.00009 0.00000 0.00098 0.00101 1.51384 A79 1.39603 0.00069 0.00000 0.02944 0.02955 1.42558 A80 1.48656 0.00002 0.00000 0.00323 0.00341 1.48997 A81 2.09893 0.00057 0.00000 0.02787 0.02773 2.12666 A82 2.09153 -0.00020 0.00000 -0.00692 -0.00783 2.08369 A83 2.09645 -0.00018 0.00000 -0.01238 -0.01417 2.08228 A84 2.01596 -0.00039 0.00000 -0.01439 -0.01532 2.00064 D1 3.12275 -0.00005 0.00000 -0.00642 -0.00634 3.11641 D2 0.22990 0.00117 0.00000 0.05205 0.05182 0.28173 D3 2.29844 0.00064 0.00000 0.02726 0.02731 2.32575 D4 1.94728 0.00066 0.00000 0.02465 0.02478 1.97207 D5 -0.45064 -0.00217 0.00000 -0.09976 -0.09917 -0.54981 D6 2.93970 -0.00095 0.00000 -0.04129 -0.04100 2.89870 D7 -1.27496 -0.00148 0.00000 -0.06609 -0.06551 -1.34047 D8 -1.62611 -0.00146 0.00000 -0.06870 -0.06804 -1.69415 D9 1.25557 -0.00059 0.00000 -0.03615 -0.03588 1.21969 D10 -1.63728 0.00063 0.00000 0.02232 0.02228 -1.61499 D11 0.43125 0.00009 0.00000 -0.00247 -0.00223 0.42902 D12 0.08010 0.00011 0.00000 -0.00508 -0.00476 0.07534 D13 -2.54388 -0.00039 0.00000 -0.01050 -0.01066 -2.55454 D14 -3.01262 -0.00024 0.00000 -0.00588 -0.00592 -3.01854 D15 -2.12715 -0.00063 0.00000 -0.02380 -0.02388 -2.15103 D16 1.97935 -0.00019 0.00000 -0.00486 -0.00487 1.97448 D17 -3.07695 -0.00004 0.00000 -0.00494 -0.00496 -3.08191 D18 2.73749 0.00010 0.00000 -0.00031 -0.00022 2.73727 D19 -2.66022 -0.00028 0.00000 -0.01823 -0.01818 -2.67840 D20 1.44628 0.00015 0.00000 0.00070 0.00083 1.44711 D21 -2.03247 -0.00041 0.00000 -0.01634 -0.01655 -2.04902 D22 -2.50121 -0.00026 0.00000 -0.01172 -0.01181 -2.51302 D23 -1.61574 -0.00065 0.00000 -0.02964 -0.02977 -1.64551 D24 2.49076 -0.00021 0.00000 -0.01070 -0.01076 2.48000 D25 -3.12705 0.00014 0.00000 0.00697 0.00693 -3.12012 D26 0.43322 0.00215 0.00000 0.10769 0.10725 0.54048 D27 -1.26559 0.00124 0.00000 0.05313 0.05306 -1.21253 D28 -0.23420 -0.00108 0.00000 -0.05164 -0.05147 -0.28567 D29 -2.95711 0.00093 0.00000 0.04907 0.04885 -2.90826 D30 1.62726 0.00002 0.00000 -0.00548 -0.00534 1.62192 D31 -2.27943 -0.00092 0.00000 -0.04130 -0.04095 -2.32038 D32 1.28085 0.00109 0.00000 0.05942 0.05937 1.34022 D33 -0.41796 0.00018 0.00000 0.00486 0.00518 -0.41278 D34 -1.91707 -0.00103 0.00000 -0.04411 -0.04391 -1.96098 D35 1.64320 0.00098 0.00000 0.05660 0.05641 1.69961 D36 -0.05561 0.00006 0.00000 0.00205 0.00222 -0.05339 D37 -2.67232 -0.00018 0.00000 -0.01258 -0.01279 -2.68511 D38 -1.65346 -0.00004 0.00000 -0.00603 -0.00629 -1.65975 D39 -2.16082 -0.00019 0.00000 -0.00490 -0.00474 -2.16556 D40 1.44913 -0.00012 0.00000 -0.00635 -0.00644 1.44270 D41 2.46799 0.00002 0.00000 0.00020 0.00007 2.46806 D42 1.96063 -0.00013 0.00000 0.00133 0.00162 1.96225 D43 -3.08361 0.00004 0.00000 -0.00261 -0.00273 -3.08634 D44 -2.06475 0.00019 0.00000 0.00394 0.00377 -2.06098 D45 -2.57211 0.00003 0.00000 0.00507 0.00532 -2.56679 D46 2.74407 -0.00004 0.00000 -0.00639 -0.00641 2.73766 D47 -2.52026 0.00011 0.00000 0.00016 0.00009 -2.52016 D48 -3.02761 -0.00005 0.00000 0.00129 0.00164 -3.02597 D49 2.43019 -0.00011 0.00000 -0.00451 -0.00450 2.42569 D50 -2.42025 -0.00013 0.00000 -0.00574 -0.00553 -2.42578 D51 3.13306 0.00002 0.00000 0.00129 0.00132 3.13438 D52 1.72009 -0.00002 0.00000 -0.00221 -0.00238 1.71770 D53 -3.13035 -0.00005 0.00000 -0.00343 -0.00341 -3.13377 D54 2.42295 0.00010 0.00000 0.00359 0.00344 2.42639 D55 -3.13793 0.00001 0.00000 0.00040 0.00038 -3.13756 D56 -1.70519 -0.00002 0.00000 -0.00082 -0.00065 -1.70584 D57 -2.43507 0.00013 0.00000 0.00620 0.00620 -2.42887 D58 -0.92859 0.00059 0.00000 0.02344 0.02368 -0.90490 D59 2.66750 0.00025 0.00000 0.01646 0.01636 2.68387 D60 1.62074 0.00064 0.00000 0.02869 0.02873 1.64947 D61 2.11150 0.00063 0.00000 0.02588 0.02591 2.13741 D62 -1.43501 -0.00020 0.00000 -0.00449 -0.00458 -1.43959 D63 -2.48178 0.00019 0.00000 0.00775 0.00779 -2.47399 D64 -1.99101 0.00018 0.00000 0.00493 0.00496 -1.98605 D65 3.09422 -0.00001 0.00000 0.00114 0.00119 3.09540 D66 2.04745 0.00038 0.00000 0.01337 0.01356 2.06101 D67 2.53822 0.00037 0.00000 0.01056 0.01073 2.54895 D68 -2.71928 -0.00015 0.00000 -0.00380 -0.00381 -2.72309 D69 2.51715 0.00025 0.00000 0.00843 0.00856 2.52570 D70 3.00791 0.00024 0.00000 0.00562 0.00573 3.01364 D71 -2.04975 0.00017 0.00000 0.00369 0.00451 -2.04524 D72 2.57011 -0.00004 0.00000 -0.00516 -0.00538 2.56472 D73 3.02675 0.00003 0.00000 -0.00117 -0.00157 3.02518 D74 2.14255 0.00025 0.00000 0.00926 0.00912 2.15166 D75 -1.98117 0.00018 0.00000 0.00338 0.00309 -1.97808 D76 3.09996 -0.00006 0.00000 -0.00046 -0.00029 3.09966 D77 -2.72659 0.00001 0.00000 0.00353 0.00352 -2.72306 D78 2.67240 0.00023 0.00000 0.01395 0.01421 2.68660 D79 -1.45131 0.00016 0.00000 0.00807 0.00818 -1.44314 D80 2.08159 -0.00023 0.00000 -0.00745 -0.00728 2.07431 D81 2.53823 -0.00016 0.00000 -0.00346 -0.00346 2.53477 D82 1.65403 0.00006 0.00000 0.00697 0.00722 1.66125 D83 -2.46968 -0.00001 0.00000 0.00109 0.00119 -2.46849 D84 -2.03696 0.00015 0.00000 0.00210 0.00284 -2.03412 D85 -0.94479 0.00066 0.00000 0.02832 0.02846 -0.91633 D86 0.44402 -0.00027 0.00000 -0.01068 -0.01110 0.43292 D87 0.08510 -0.00016 0.00000 -0.00885 -0.00904 0.07607 D88 1.29349 -0.00136 0.00000 -0.06086 -0.06085 1.23264 D89 -1.59511 -0.00013 0.00000 -0.00338 -0.00360 -1.59871 D90 2.27808 0.00099 0.00000 0.04532 0.04492 2.32300 D91 1.91917 0.00110 0.00000 0.04715 0.04698 1.96615 D92 3.12756 -0.00011 0.00000 -0.00487 -0.00484 3.12272 D93 0.23895 0.00113 0.00000 0.05262 0.05242 0.29137 D94 -1.27666 -0.00103 0.00000 -0.05801 -0.05799 -1.33465 D95 -1.63557 -0.00093 0.00000 -0.05618 -0.05593 -1.69150 D96 -0.42718 -0.00213 0.00000 -0.10819 -0.10774 -0.53493 D97 2.96740 -0.00090 0.00000 -0.05071 -0.05049 2.91691 D98 -0.41492 -0.00011 0.00000 -0.00019 -0.00044 -0.41535 D99 -2.28346 -0.00068 0.00000 -0.03067 -0.03071 -2.31417 D100 1.29382 0.00143 0.00000 0.06063 0.06010 1.35392 D101 -0.05958 -0.00015 0.00000 0.00150 0.00120 -0.05838 D102 -1.92812 -0.00071 0.00000 -0.02897 -0.02907 -1.95719 D103 1.64916 0.00139 0.00000 0.06233 0.06173 1.71090 D104 -1.25191 0.00064 0.00000 0.03790 0.03763 -1.21428 D105 -3.12046 0.00008 0.00000 0.00742 0.00736 -3.11310 D106 0.45682 0.00218 0.00000 0.09873 0.09816 0.55499 D107 1.63659 -0.00060 0.00000 -0.01952 -0.01951 1.61708 D108 -0.23195 -0.00116 0.00000 -0.04999 -0.04978 -0.28173 D109 -2.93786 0.00095 0.00000 0.04131 0.04102 -2.89683 Item Value Threshold Converged? Maximum Force 0.003000 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.084311 0.001800 NO RMS Displacement 0.013236 0.001200 NO Predicted change in Energy=-3.308253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.024425 2.590136 0.616375 2 6 0 2.815413 2.001251 -0.357186 3 1 0 1.954649 2.135140 1.588580 4 1 0 1.890705 3.655402 0.610499 5 6 0 2.899885 2.549405 -1.626546 6 1 0 3.127617 0.981833 -0.216137 7 1 0 3.502764 2.067974 -2.374909 8 1 0 2.801474 3.611660 -1.743100 9 6 0 0.157156 2.164234 -0.125365 10 6 0 0.242380 2.721314 -1.390406 11 1 0 -0.444686 2.640593 0.627115 12 1 0 0.256582 1.101340 -0.016159 13 6 0 1.030060 2.136312 -2.369188 14 1 0 -0.063424 3.743990 -1.521935 15 1 0 1.101926 2.601177 -3.336590 16 1 0 1.155995 1.070180 -2.374671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385737 0.000000 3 H 1.075674 2.131865 0.000000 4 H 1.073642 2.127842 1.808847 0.000000 5 C 2.408066 1.385237 3.376703 2.691848 0.000000 6 H 2.120553 1.075444 2.441921 3.059616 2.120943 7 H 3.377265 2.132630 4.255634 3.745841 1.074843 8 H 2.685971 2.124704 3.741299 2.524053 1.073152 9 C 2.053840 2.673319 2.483835 2.402139 3.150311 10 C 2.687016 2.864704 3.485659 2.755561 2.673508 11 H 2.469650 3.464946 2.633763 2.546403 4.034037 12 H 2.396222 2.733817 2.554870 3.096174 3.417204 13 C 3.179355 2.693302 4.064332 3.453532 2.053876 14 H 3.203570 3.561107 4.041822 2.893743 3.196745 15 H 4.059194 3.488953 5.020122 4.160899 2.481851 16 H 3.465658 2.773230 4.180831 4.016766 2.406023 6 7 8 9 10 6 H 0.000000 7 H 2.445554 0.000000 8 H 3.058427 1.809408 0.000000 9 C 3.198430 4.032717 3.421188 0.000000 10 C 3.567814 3.467882 2.732411 1.384893 0.000000 11 H 4.027891 4.992234 4.135027 1.074875 2.132830 12 H 2.880471 4.127442 3.969951 1.073106 2.124399 13 C 3.219968 2.473654 2.388838 2.407796 1.385887 14 H 4.417847 4.031661 2.876468 2.120069 1.075492 15 H 4.057453 2.640673 2.539439 3.375719 2.130936 16 H 2.924785 2.550082 3.092831 2.693327 2.128312 11 12 13 14 15 11 H 0.000000 12 H 1.809663 0.000000 13 C 3.377426 2.684433 0.000000 14 H 2.445662 3.058328 2.120890 0.000000 15 H 4.254941 3.740238 1.075700 2.440704 0.000000 16 H 3.746878 2.524379 1.073558 3.059967 1.808912 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 -1.142471 -1.072553 -0.262413 2 6 0 -1.393290 0.174264 0.287863 3 1 0 -1.572724 -1.947839 0.191273 4 1 0 -0.970662 -1.155051 -1.319004 5 6 0 -0.827974 1.314884 -0.258294 6 1 0 -1.784172 0.223392 1.288552 7 1 0 -1.017682 2.271443 0.193692 8 1 0 -0.633793 1.346414 -1.313261 9 6 0 0.827615 -1.313595 0.265715 10 6 0 1.390625 -0.176590 -0.289414 11 1 0 1.014182 -2.273150 -0.181279 12 1 0 0.636059 -1.338185 1.321300 13 6 0 1.145408 1.073122 0.257185 14 1 0 1.771476 -0.231043 -1.293740 15 1 0 1.571997 1.944993 -0.206489 16 1 0 0.985844 1.161835 1.315105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5961025 3.9983322 2.4670798 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 231.5984335930 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) = -231.618671124 A.U. after 13 cycles Convg = 0.5952D-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 -0.003948248 -0.001822687 -0.002377833 2 6 0.005604984 0.002235288 0.001896620 3 1 0.000085230 0.000490205 -0.000110375 4 1 0.001622083 0.000008517 0.001140521 5 6 -0.004303848 -0.001276407 -0.002308272 6 1 -0.000157338 -0.000168235 -0.000096234 7 1 0.000894800 0.000498151 0.000101382 8 1 0.002998540 0.000425951 0.000111447 9 6 0.004201665 0.001684183 0.002447391 10 6 -0.005738064 -0.002467678 -0.002096838 11 1 -0.000975345 -0.000528926 -0.000198132 12 1 -0.002740592 -0.000435855 0.000008020 13 6 0.003915195 0.001944373 0.002402069 14 1 0.000034864 0.000095714 -0.000027539 15 1 -0.000075560 -0.000629588 0.000042909 16 1 -0.001418367 -0.000053005 -0.000935136 ------------------------------------------------------------------- Cartesian Forces: Max 0.005738064 RMS 0.002099601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001194905 RMS 0.000273846 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 --- -0.02650 0.00267 0.00612 0.00749 0.00769 Eigenvalues --- 0.00788 0.00895 0.00996 0.01051 0.01178 Eigenvalues --- 0.01195 0.01236 0.01298 0.01330 0.01396 Eigenvalues --- 0.01596 0.01703 0.01903 0.02223 0.02416 Eigenvalues --- 0.03039 0.03362 0.03558 0.04385 0.05255 Eigenvalues --- 0.05942 0.06146 0.07226 0.17816 0.23180 Eigenvalues --- 0.23328 0.26171 0.26462 0.28099 0.28298 Eigenvalues --- 0.29093 0.31199 0.31417 0.31554 0.33170 Eigenvalues --- 0.39034 0.39086 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.29847 -0.29739 0.23490 -0.23422 -0.15545 D25 R24 R6 R7 D93 1 -0.15272 -0.13894 0.13469 0.13042 -0.12929 RFO step: Lambda0=1.383846683D-10 Lambda=-1.19801878D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00821329 RMS(Int)= 0.00022617 Iteration 2 RMS(Cart)= 0.00010845 RMS(Int)= 0.00017390 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61866 0.00019 0.00000 0.00571 0.00596 2.62462 R2 2.03273 0.00001 0.00000 -0.00004 0.00001 2.03274 R3 2.02889 -0.00014 0.00000 0.00132 0.00151 2.03040 R4 3.88120 -0.00057 0.00000 -0.05386 -0.05390 3.82729 R5 5.07772 -0.00007 0.00000 -0.02067 -0.02088 5.05685 R6 4.66696 0.00009 0.00000 -0.01127 -0.01129 4.65567 R7 4.52820 0.00004 0.00000 -0.00033 -0.00040 4.52781 R8 2.61772 0.00048 0.00000 0.00653 0.00653 2.62425 R9 2.03230 0.00010 0.00000 0.00048 0.00048 2.03277 R10 5.05184 0.00043 0.00000 0.01115 0.01098 5.06282 R11 5.41351 0.00064 0.00000 0.02839 0.02846 5.44196 R12 5.16616 0.00110 0.00000 0.07524 0.07517 5.24134 R13 5.08960 -0.00012 0.00000 -0.02853 -0.02864 5.06096 R14 5.24065 0.00032 0.00000 0.00743 0.00757 5.24821 R15 4.69377 -0.00051 0.00000 -0.04333 -0.04336 4.65041 R16 4.53938 -0.00005 0.00000 -0.01150 -0.01154 4.52784 R17 5.20726 0.00046 0.00000 0.02961 0.02973 5.23699 R18 2.03116 0.00011 0.00000 0.00175 0.00179 2.03295 R19 2.02796 -0.00013 0.00000 0.00258 0.00292 2.03088 R20 5.05220 0.00043 0.00000 0.01308 0.01293 5.06513 R21 3.88126 -0.00056 0.00000 -0.05321 -0.05322 3.82804 R22 4.69002 -0.00051 0.00000 -0.04010 -0.04015 4.64987 R23 4.54673 -0.00008 0.00000 -0.01843 -0.01842 4.52831 R24 4.67453 0.00006 0.00000 -0.01840 -0.01837 4.65616 R25 5.16351 0.00119 0.00000 0.08280 0.08275 5.24626 R26 4.51425 0.00012 0.00000 0.01132 0.01118 4.52543 R27 2.61707 0.00047 0.00000 0.00712 0.00713 2.62420 R28 2.03122 0.00006 0.00000 0.00188 0.00198 2.03320 R29 2.02788 -0.00003 0.00000 0.00234 0.00259 2.03047 R30 2.61895 0.00013 0.00000 0.00556 0.00582 2.62477 R31 2.03238 0.00008 0.00000 0.00043 0.00043 2.03281 R32 2.03278 0.00000 0.00000 0.00009 0.00015 2.03293 R33 2.02873 -0.00008 0.00000 0.00120 0.00131 2.03004 A1 2.08547 -0.00004 0.00000 -0.00677 -0.00707 2.07841 A2 2.08162 -0.00014 0.00000 -0.00673 -0.00747 2.07415 A3 2.19250 0.00038 0.00000 0.02691 0.02688 2.21938 A4 2.00045 -0.00018 0.00000 -0.01262 -0.01307 1.98738 A5 2.28185 0.00010 0.00000 0.00592 0.00588 2.28773 A6 1.51062 -0.00002 0.00000 0.00575 0.00573 1.51635 A7 1.49865 0.00000 0.00000 -0.00184 -0.00173 1.49692 A8 1.42552 0.00029 0.00000 0.01414 0.01424 1.43975 A9 2.12132 0.00027 0.00000 0.01919 0.01899 2.14031 A10 0.84890 0.00010 0.00000 0.00263 0.00259 0.85149 A11 0.85516 0.00007 0.00000 0.00329 0.00318 0.85833 A12 0.76156 -0.00007 0.00000 -0.00218 -0.00237 0.75920 A13 2.10649 -0.00009 0.00000 -0.00450 -0.00506 2.10142 A14 2.06734 -0.00003 0.00000 -0.00349 -0.00369 2.06365 A15 1.69627 -0.00027 0.00000 -0.01802 -0.01814 1.67814 A16 1.88833 -0.00036 0.00000 -0.02223 -0.02232 1.86601 A17 2.06869 -0.00002 0.00000 -0.00339 -0.00344 2.06525 A18 1.68703 -0.00004 0.00000 -0.00578 -0.00586 1.68117 A19 1.87721 -0.00011 0.00000 -0.01013 -0.01025 1.86696 A20 1.91249 -0.00006 0.00000 -0.00416 -0.00423 1.90826 A21 2.14875 -0.00009 0.00000 -0.00970 -0.00979 2.13896 A22 1.51410 0.00002 0.00000 -0.00051 -0.00047 1.51362 A23 1.91553 0.00001 0.00000 -0.00388 -0.00391 1.91162 A24 1.52165 0.00004 0.00000 -0.00440 -0.00439 1.51726 A25 0.93051 0.00007 0.00000 0.00293 0.00280 0.93331 A26 1.03393 0.00000 0.00000 0.00165 0.00152 1.03545 A27 0.77708 -0.00007 0.00000 -0.00685 -0.00694 0.77014 A28 0.77354 -0.00010 0.00000 -0.00320 -0.00329 0.77025 A29 1.03473 0.00003 0.00000 0.00051 0.00035 1.03508 A30 0.95227 0.00001 0.00000 0.00080 0.00071 0.95298 A31 2.08860 -0.00004 0.00000 -0.00831 -0.00853 2.08007 A32 2.07787 -0.00008 0.00000 -0.00423 -0.00494 2.07293 A33 2.20863 0.00008 0.00000 0.01031 0.01029 2.21893 A34 2.00333 -0.00024 0.00000 -0.01562 -0.01639 1.98695 A35 2.27554 0.00024 0.00000 0.01390 0.01383 2.28937 A36 1.50670 0.00022 0.00000 0.01461 0.01465 1.52136 A37 1.48537 0.00030 0.00000 0.01172 0.01175 1.49712 A38 1.40817 0.00034 0.00000 0.02641 0.02651 1.43467 A39 2.10403 0.00036 0.00000 0.03368 0.03366 2.13769 A40 0.84919 0.00001 0.00000 0.00113 0.00104 0.85023 A41 0.85864 -0.00008 0.00000 -0.00059 -0.00069 0.85795 A42 0.75759 -0.00001 0.00000 0.00228 0.00220 0.75979 A43 0.84934 0.00002 0.00000 0.00147 0.00140 0.85075 A44 0.85900 -0.00007 0.00000 -0.00088 -0.00098 0.85802 A45 2.27115 0.00029 0.00000 0.01876 0.01870 2.28985 A46 0.75777 -0.00002 0.00000 0.00204 0.00194 0.75972 A47 2.20247 0.00011 0.00000 0.01470 0.01466 2.21713 A48 1.49805 0.00026 0.00000 0.02071 0.02074 1.51879 A49 1.42137 0.00027 0.00000 0.01793 0.01802 1.43938 A50 1.48520 0.00033 0.00000 0.01439 0.01450 1.49971 A51 2.11393 0.00028 0.00000 0.02643 0.02632 2.14025 A52 2.08940 -0.00003 0.00000 -0.00893 -0.00925 2.08014 A53 2.07794 -0.00009 0.00000 -0.00436 -0.00504 2.07290 A54 2.00379 -0.00024 0.00000 -0.01605 -0.01692 1.98688 A55 0.93178 0.00007 0.00000 0.00185 0.00174 0.93352 A56 1.03697 0.00000 0.00000 -0.00148 -0.00162 1.03535 A57 1.70108 -0.00028 0.00000 -0.02127 -0.02131 1.67976 A58 1.90322 0.00005 0.00000 0.00450 0.00442 1.90764 A59 0.77565 -0.00011 0.00000 -0.00477 -0.00486 0.77079 A60 0.77738 -0.00009 0.00000 -0.00739 -0.00749 0.76989 A61 2.13947 -0.00004 0.00000 -0.00223 -0.00233 2.13714 A62 1.03716 -0.00002 0.00000 -0.00111 -0.00122 1.03594 A63 0.95579 -0.00002 0.00000 -0.00242 -0.00248 0.95331 A64 1.89224 -0.00038 0.00000 -0.02577 -0.02584 1.86641 A65 1.50731 0.00010 0.00000 0.00526 0.00527 1.51257 A66 1.68704 -0.00003 0.00000 -0.00672 -0.00680 1.68025 A67 1.91026 -0.00004 0.00000 -0.00071 -0.00081 1.90944 A68 1.88243 -0.00016 0.00000 -0.01442 -0.01453 1.86791 A69 1.51143 0.00006 0.00000 0.00346 0.00350 1.51493 A70 2.10634 -0.00006 0.00000 -0.00446 -0.00509 2.10124 A71 2.06771 -0.00003 0.00000 -0.00312 -0.00311 2.06460 A72 2.06760 -0.00005 0.00000 -0.00325 -0.00335 2.06425 A73 0.84693 0.00012 0.00000 0.00404 0.00400 0.85093 A74 0.85479 0.00006 0.00000 0.00345 0.00331 0.85810 A75 2.27735 0.00012 0.00000 0.00874 0.00872 2.28607 A76 0.76181 -0.00008 0.00000 -0.00225 -0.00243 0.75939 A77 2.19129 0.00042 0.00000 0.02867 0.02870 2.21999 A78 1.51384 -0.00003 0.00000 0.00451 0.00449 1.51833 A79 1.42558 0.00026 0.00000 0.01162 0.01164 1.43722 A80 1.48997 0.00004 0.00000 0.00293 0.00306 1.49303 A81 2.12666 0.00021 0.00000 0.01379 0.01360 2.14027 A82 2.08369 -0.00003 0.00000 -0.00625 -0.00666 2.07703 A83 2.08228 -0.00015 0.00000 -0.00649 -0.00710 2.07519 A84 2.00064 -0.00017 0.00000 -0.01254 -0.01291 1.98774 D1 3.11641 -0.00005 0.00000 -0.00784 -0.00786 3.10855 D2 0.28173 0.00047 0.00000 0.03452 0.03437 0.31610 D3 2.32575 0.00029 0.00000 0.01623 0.01618 2.34192 D4 1.97207 0.00030 0.00000 0.01483 0.01483 1.98690 D5 -0.54981 -0.00085 0.00000 -0.06629 -0.06614 -0.61594 D6 2.89870 -0.00033 0.00000 -0.02393 -0.02390 2.87480 D7 -1.34047 -0.00052 0.00000 -0.04223 -0.04210 -1.38257 D8 -1.69415 -0.00051 0.00000 -0.04362 -0.04345 -1.73759 D9 1.21969 -0.00029 0.00000 -0.03257 -0.03254 1.18715 D10 -1.61499 0.00023 0.00000 0.00979 0.00970 -1.60530 D11 0.42902 0.00005 0.00000 -0.00850 -0.00850 0.42052 D12 0.07534 0.00006 0.00000 -0.00990 -0.00985 0.06550 D13 -2.55454 -0.00013 0.00000 -0.00043 -0.00049 -2.55503 D14 -3.01854 -0.00002 0.00000 0.00360 0.00365 -3.01490 D15 -2.15103 -0.00024 0.00000 -0.00941 -0.00945 -2.16048 D16 1.97448 -0.00006 0.00000 0.00319 0.00321 1.97769 D17 -3.08191 -0.00004 0.00000 -0.00984 -0.00981 -3.09172 D18 2.73727 0.00007 0.00000 -0.00581 -0.00567 2.73160 D19 -2.67840 -0.00015 0.00000 -0.01881 -0.01877 -2.69717 D20 1.44711 0.00003 0.00000 -0.00622 -0.00611 1.44100 D21 -2.04902 -0.00023 0.00000 -0.01588 -0.01601 -2.06503 D22 -2.51302 -0.00011 0.00000 -0.01185 -0.01187 -2.52490 D23 -1.64551 -0.00034 0.00000 -0.02486 -0.02497 -1.67048 D24 2.48000 -0.00016 0.00000 -0.01226 -0.01231 2.46769 D25 -3.12012 0.00010 0.00000 0.01217 0.01217 -3.10795 D26 0.54048 0.00093 0.00000 0.07636 0.07618 0.61666 D27 -1.21253 0.00046 0.00000 0.03501 0.03493 -1.17760 D28 -0.28567 -0.00042 0.00000 -0.03024 -0.03014 -0.31581 D29 -2.90826 0.00041 0.00000 0.03394 0.03387 -2.87439 D30 1.62192 -0.00007 0.00000 -0.00740 -0.00739 1.61454 D31 -2.32038 -0.00032 0.00000 -0.02001 -0.01982 -2.34020 D32 1.34022 0.00051 0.00000 0.04418 0.04419 1.38440 D33 -0.41278 0.00004 0.00000 0.00284 0.00293 -0.40985 D34 -1.96098 -0.00037 0.00000 -0.02250 -0.02242 -1.98340 D35 1.69961 0.00046 0.00000 0.04169 0.04159 1.74121 D36 -0.05339 -0.00001 0.00000 0.00034 0.00034 -0.05305 D37 -2.68511 -0.00010 0.00000 -0.01371 -0.01373 -2.69884 D38 -1.65975 -0.00010 0.00000 -0.01108 -0.01116 -1.67091 D39 -2.16556 -0.00007 0.00000 0.00265 0.00275 -2.16281 D40 1.44270 -0.00004 0.00000 -0.00542 -0.00540 1.43730 D41 2.46806 -0.00004 0.00000 -0.00279 -0.00283 2.46523 D42 1.96225 -0.00001 0.00000 0.01094 0.01108 1.97333 D43 -3.08634 0.00003 0.00000 -0.00680 -0.00681 -3.09315 D44 -2.06098 0.00003 0.00000 -0.00417 -0.00424 -2.06521 D45 -2.56679 0.00005 0.00000 0.00956 0.00967 -2.55711 D46 2.73766 0.00005 0.00000 -0.00718 -0.00717 2.73049 D47 -2.52016 0.00005 0.00000 -0.00455 -0.00460 -2.52476 D48 -3.02597 0.00008 0.00000 0.00918 0.00931 -3.01666 D49 2.42569 -0.00008 0.00000 -0.00515 -0.00517 2.42052 D50 -2.42578 0.00006 0.00000 0.00156 0.00167 -2.42410 D51 3.13438 0.00002 0.00000 0.00333 0.00334 3.13772 D52 1.71770 -0.00017 0.00000 -0.01139 -0.01152 1.70619 D53 -3.13377 -0.00003 0.00000 -0.00469 -0.00467 -3.13843 D54 2.42639 -0.00007 0.00000 -0.00291 -0.00300 2.42339 D55 -3.13756 -0.00001 0.00000 -0.00115 -0.00116 -3.13872 D56 -1.70584 0.00014 0.00000 0.00556 0.00568 -1.70015 D57 -2.42887 0.00010 0.00000 0.00734 0.00735 -2.42152 D58 -0.90490 0.00018 0.00000 0.00816 0.00824 -0.89666 D59 2.68387 0.00012 0.00000 0.01588 0.01578 2.69964 D60 1.64947 0.00032 0.00000 0.02281 0.02283 1.67230 D61 2.13741 0.00025 0.00000 0.01533 0.01530 2.15271 D62 -1.43959 -0.00005 0.00000 0.00111 0.00102 -1.43857 D63 -2.47399 0.00015 0.00000 0.00804 0.00807 -2.46591 D64 -1.98605 0.00008 0.00000 0.00056 0.00055 -1.98550 D65 3.09540 0.00001 0.00000 0.00302 0.00303 3.09844 D66 2.06101 0.00021 0.00000 0.00995 0.01008 2.07109 D67 2.54895 0.00014 0.00000 0.00247 0.00256 2.55151 D68 -2.72309 -0.00008 0.00000 -0.00134 -0.00140 -2.72449 D69 2.52570 0.00012 0.00000 0.00559 0.00565 2.53135 D70 3.01364 0.00005 0.00000 -0.00189 -0.00187 3.01177 D71 -2.04524 0.00009 0.00000 0.00992 0.01018 -2.03505 D72 2.56472 -0.00005 0.00000 -0.00923 -0.00929 2.55543 D73 3.02518 -0.00009 0.00000 -0.00927 -0.00941 3.01577 D74 2.15166 0.00012 0.00000 0.00453 0.00442 2.15608 D75 -1.97808 0.00005 0.00000 -0.00261 -0.00273 -1.98081 D76 3.09966 -0.00003 0.00000 0.00039 0.00045 3.10012 D77 -2.72306 -0.00007 0.00000 0.00036 0.00034 -2.72272 D78 2.68660 0.00014 0.00000 0.01415 0.01417 2.70077 D79 -1.44314 0.00007 0.00000 0.00702 0.00701 -1.43612 D80 2.07431 -0.00006 0.00000 -0.00259 -0.00251 2.07180 D81 2.53477 -0.00010 0.00000 -0.00262 -0.00263 2.53214 D82 1.66125 0.00011 0.00000 0.01117 0.01120 1.67245 D83 -2.46849 0.00005 0.00000 0.00404 0.00405 -2.46444 D84 -2.03412 0.00006 0.00000 0.00505 0.00527 -2.02885 D85 -0.91633 0.00021 0.00000 0.01470 0.01472 -0.90161 D86 0.43292 -0.00011 0.00000 -0.01338 -0.01359 0.41934 D87 0.07607 -0.00005 0.00000 -0.01220 -0.01224 0.06383 D88 1.23264 -0.00055 0.00000 -0.04672 -0.04674 1.18590 D89 -1.59871 -0.00002 0.00000 -0.00681 -0.00692 -1.60562 D90 2.32300 0.00034 0.00000 0.02149 0.02126 2.34426 D91 1.96615 0.00040 0.00000 0.02266 0.02261 1.98875 D92 3.12272 -0.00009 0.00000 -0.01186 -0.01189 3.11083 D93 0.29137 0.00043 0.00000 0.02805 0.02793 0.31931 D94 -1.33465 -0.00049 0.00000 -0.04575 -0.04576 -1.38041 D95 -1.69150 -0.00044 0.00000 -0.04457 -0.04442 -1.73592 D96 -0.53493 -0.00093 0.00000 -0.07909 -0.07892 -0.61385 D97 2.91691 -0.00040 0.00000 -0.03918 -0.03909 2.87782 D98 -0.41535 -0.00004 0.00000 0.00243 0.00241 -0.41294 D99 -2.31417 -0.00031 0.00000 -0.02239 -0.02233 -2.33650 D100 1.35392 0.00049 0.00000 0.03404 0.03393 1.38784 D101 -0.05838 -0.00007 0.00000 0.00216 0.00212 -0.05625 D102 -1.95719 -0.00034 0.00000 -0.02266 -0.02262 -1.97981 D103 1.71090 0.00046 0.00000 0.03377 0.03364 1.74453 D104 -1.21428 0.00033 0.00000 0.03215 0.03210 -1.18219 D105 -3.11310 0.00006 0.00000 0.00733 0.00735 -3.10575 D106 0.55499 0.00086 0.00000 0.06376 0.06361 0.61860 D107 1.61708 -0.00019 0.00000 -0.00774 -0.00768 1.60941 D108 -0.28173 -0.00046 0.00000 -0.03255 -0.03242 -0.31415 D109 -2.89683 0.00034 0.00000 0.02388 0.02384 -2.87300 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.055620 0.001800 NO RMS Displacement 0.008219 0.001200 NO Predicted change in Energy=-6.562212D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010278 2.584001 0.604830 2 6 0 2.825952 2.007853 -0.360436 3 1 0 1.949814 2.129004 1.577666 4 1 0 1.896441 3.652332 0.616695 5 6 0 2.894342 2.549655 -1.637245 6 1 0 3.135585 0.987050 -0.221814 7 1 0 3.508346 2.069354 -2.378620 8 1 0 2.830907 3.616481 -1.750523 9 6 0 0.163011 2.168334 -0.114010 10 6 0 0.230537 2.713776 -1.389284 11 1 0 -0.452525 2.645078 0.628578 12 1 0 0.228988 1.101573 -0.003680 13 6 0 1.045523 2.140066 -2.356696 14 1 0 -0.078651 3.735262 -1.523968 15 1 0 1.106538 2.600284 -3.327151 16 1 0 1.157835 1.071841 -2.373967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388889 0.000000 3 H 1.075680 2.130384 0.000000 4 H 1.074444 2.126755 1.801899 0.000000 5 C 2.410322 1.388693 3.377089 2.700361 0.000000 6 H 2.121299 1.075698 2.438901 3.056517 2.122116 7 H 3.377876 2.131316 4.252619 3.751795 1.075791 8 H 2.699469 2.126041 3.750434 2.545238 1.074697 9 C 2.025316 2.679130 2.460889 2.396030 3.150527 10 C 2.675969 2.879763 3.478601 2.771296 2.680350 11 H 2.463675 3.483191 2.634071 2.555846 4.042843 12 H 2.396012 2.773597 2.552941 3.109926 3.445226 13 C 3.146183 2.678145 4.036962 3.442682 2.025711 14 H 3.196999 3.574139 4.039166 2.913813 3.202684 15 H 4.034537 3.479764 4.999044 4.157484 2.460607 16 H 3.447683 2.777236 4.166560 4.018524 2.396278 6 7 8 9 10 6 H 0.000000 7 H 2.441750 0.000000 8 H 3.056744 1.801952 0.000000 9 C 3.200507 4.040980 3.448619 0.000000 10 C 3.575454 3.483977 2.776202 1.388666 0.000000 11 H 4.043112 5.006315 4.169493 1.075921 2.131446 12 H 2.917019 4.163067 4.018234 1.074479 2.125818 13 C 3.202425 2.463936 2.394753 2.410242 1.388967 14 H 4.424882 4.046261 2.920782 2.121708 1.075718 15 H 4.045080 2.636339 2.547913 3.376552 2.129691 16 H 2.924115 2.553420 3.108544 2.701736 2.127306 11 12 13 14 15 11 H 0.000000 12 H 1.801838 0.000000 13 C 3.378023 2.698496 0.000000 14 H 2.441667 3.056507 2.121757 0.000000 15 H 4.252114 3.749892 1.075782 2.438097 0.000000 16 H 3.752814 2.545958 1.074252 3.056993 1.802035 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 -0.953777 -1.223472 -0.258952 2 6 0 -1.412214 -0.028455 0.280291 3 1 0 -1.258578 -2.151443 0.191662 4 1 0 -0.795899 -1.286533 -1.319861 5 6 0 -1.004776 1.186308 -0.255258 6 1 0 -1.803215 -0.039099 1.282354 7 1 0 -1.347158 2.100250 0.197301 8 1 0 -0.850713 1.258112 -1.316428 9 6 0 1.003947 -1.185792 0.258545 10 6 0 1.411850 0.027190 -0.280603 11 1 0 1.347158 -2.101363 -0.190389 12 1 0 0.848531 -1.253950 1.319538 13 6 0 0.954929 1.223950 0.256255 14 1 0 1.801102 0.034286 -1.283401 15 1 0 1.258659 2.149820 -0.199617 16 1 0 0.800361 1.291551 1.317178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947754 4.0237281 2.4707557 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 231.7108384297 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) = -231.619307623 A.U. after 13 cycles Convg = 0.7888D-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 -0.000448980 0.000004494 0.000105118 2 6 0.000243441 0.000296613 0.000247674 3 1 -0.000061820 -0.000119501 0.000150027 4 1 0.000033044 -0.000203391 0.000115615 5 6 -0.000510006 0.000489014 -0.000150054 6 1 0.000050943 -0.000060220 -0.000079796 7 1 -0.000132519 -0.000228641 -0.000062305 8 1 0.000142270 -0.000359535 -0.000074523 9 6 0.000439451 -0.000212540 0.000300917 10 6 -0.000163634 -0.000491085 -0.000335395 11 1 0.000225582 0.000221509 0.000016933 12 1 -0.000118495 0.000199448 0.000110347 13 6 0.000296711 0.000380451 -0.000156539 14 1 -0.000054395 0.000021811 -0.000012905 15 1 0.000081014 -0.000021413 -0.000151374 16 1 -0.000022609 0.000082986 -0.000023741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000510006 RMS 0.000226159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218038 RMS 0.000053121 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 --- -0.02638 0.00265 0.00612 0.00736 0.00769 Eigenvalues --- 0.00786 0.00855 0.00996 0.01048 0.01175 Eigenvalues --- 0.01186 0.01229 0.01295 0.01336 0.01448 Eigenvalues --- 0.01587 0.01698 0.01893 0.02210 0.02460 Eigenvalues --- 0.03024 0.03346 0.03544 0.04354 0.05165 Eigenvalues --- 0.05863 0.06096 0.07136 0.17709 0.23099 Eigenvalues --- 0.23234 0.26117 0.26358 0.27917 0.28233 Eigenvalues --- 0.28921 0.31138 0.31308 0.31475 0.33115 Eigenvalues --- 0.39034 0.39083 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.30038 -0.29823 0.23558 -0.23414 -0.15349 D25 R24 R6 R7 R13 1 -0.15116 -0.13902 0.13523 0.13160 -0.12845 RFO step: Lambda0=4.025783134D-08 Lambda=-2.33218183D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00193045 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62462 0.00014 0.00000 0.00087 0.00088 2.62550 R2 2.03274 0.00016 0.00000 0.00024 0.00025 2.03299 R3 2.03040 -0.00013 0.00000 -0.00015 -0.00015 2.03026 R4 3.82729 -0.00010 0.00000 -0.00722 -0.00722 3.82007 R5 5.05685 0.00011 0.00000 0.00122 0.00121 5.05806 R6 4.65567 -0.00016 0.00000 -0.00962 -0.00961 4.64606 R7 4.52781 -0.00008 0.00000 -0.00544 -0.00544 4.52236 R8 2.62425 0.00017 0.00000 0.00091 0.00092 2.62517 R9 2.03277 0.00006 0.00000 0.00026 0.00026 2.03303 R10 5.06282 -0.00005 0.00000 -0.00259 -0.00259 5.06023 R11 5.44196 0.00000 0.00000 -0.00002 -0.00003 5.44194 R12 5.24134 0.00002 0.00000 0.00589 0.00589 5.24722 R13 5.06096 0.00011 0.00000 -0.00174 -0.00174 5.05922 R14 5.24821 0.00008 0.00000 0.00020 0.00020 5.24841 R15 4.65041 -0.00001 0.00000 -0.00560 -0.00560 4.64481 R16 4.52784 -0.00009 0.00000 -0.00490 -0.00489 4.52295 R17 5.23699 0.00012 0.00000 0.00856 0.00856 5.24555 R18 2.03295 0.00011 0.00000 0.00027 0.00027 2.03322 R19 2.03088 -0.00022 0.00000 -0.00067 -0.00067 2.03022 R20 5.06513 -0.00008 0.00000 -0.00366 -0.00366 5.06147 R21 3.82804 -0.00008 0.00000 -0.00709 -0.00709 3.82095 R22 4.64987 -0.00001 0.00000 -0.00511 -0.00510 4.64477 R23 4.52831 -0.00005 0.00000 -0.00499 -0.00498 4.52333 R24 4.65616 -0.00010 0.00000 -0.00958 -0.00958 4.64658 R25 5.24626 0.00000 0.00000 0.00353 0.00353 5.24979 R26 4.52543 -0.00010 0.00000 -0.00284 -0.00285 4.52258 R27 2.62420 0.00019 0.00000 0.00107 0.00108 2.62528 R28 2.03320 0.00005 0.00000 0.00012 0.00012 2.03332 R29 2.03047 -0.00010 0.00000 -0.00039 -0.00038 2.03009 R30 2.62477 0.00006 0.00000 0.00060 0.00060 2.62537 R31 2.03281 0.00004 0.00000 0.00022 0.00022 2.03303 R32 2.03293 0.00010 0.00000 0.00028 0.00028 2.03321 R33 2.03004 -0.00005 0.00000 0.00003 0.00003 2.03007 A1 2.07841 0.00004 0.00000 -0.00071 -0.00071 2.07769 A2 2.07415 -0.00006 0.00000 0.00009 0.00009 2.07424 A3 2.21938 0.00000 0.00000 0.00265 0.00263 2.22202 A4 1.98738 0.00001 0.00000 -0.00107 -0.00108 1.98630 A5 2.28773 0.00002 0.00000 0.00005 0.00004 2.28777 A6 1.51635 -0.00002 0.00000 0.00237 0.00238 1.51872 A7 1.49692 -0.00001 0.00000 -0.00285 -0.00285 1.49407 A8 1.43975 0.00002 0.00000 -0.00258 -0.00258 1.43717 A9 2.14031 0.00002 0.00000 0.00084 0.00083 2.14114 A10 0.85149 0.00005 0.00000 0.00027 0.00027 0.85176 A11 0.85833 0.00001 0.00000 0.00083 0.00083 0.85917 A12 0.75920 0.00001 0.00000 0.00107 0.00107 0.76026 A13 2.10142 0.00002 0.00000 0.00130 0.00129 2.10272 A14 2.06365 -0.00002 0.00000 -0.00058 -0.00057 2.06308 A15 1.67814 0.00005 0.00000 0.00060 0.00060 1.67873 A16 1.86601 0.00002 0.00000 -0.00018 -0.00018 1.86583 A17 2.06525 -0.00001 0.00000 -0.00210 -0.00210 2.06315 A18 1.68117 0.00000 0.00000 -0.00116 -0.00116 1.68001 A19 1.86696 0.00000 0.00000 -0.00025 -0.00025 1.86672 A20 1.90826 -0.00002 0.00000 0.00068 0.00067 1.90893 A21 2.13896 -0.00002 0.00000 -0.00147 -0.00148 2.13748 A22 1.51362 0.00000 0.00000 0.00091 0.00091 1.51454 A23 1.91162 -0.00002 0.00000 -0.00185 -0.00185 1.90977 A24 1.51726 0.00000 0.00000 -0.00186 -0.00186 1.51540 A25 0.93331 0.00006 0.00000 0.00116 0.00116 0.93447 A26 1.03545 0.00003 0.00000 0.00149 0.00149 1.03695 A27 0.77014 0.00001 0.00000 0.00012 0.00013 0.77027 A28 0.77025 -0.00002 0.00000 -0.00005 -0.00005 0.77019 A29 1.03508 0.00006 0.00000 0.00198 0.00197 1.03706 A30 0.95298 0.00005 0.00000 0.00269 0.00269 0.95567 A31 2.08007 -0.00001 0.00000 -0.00225 -0.00225 2.07782 A32 2.07293 0.00000 0.00000 0.00182 0.00182 2.07475 A33 2.21893 0.00006 0.00000 0.00247 0.00246 2.22139 A34 1.98695 -0.00001 0.00000 -0.00075 -0.00075 1.98620 A35 2.28937 -0.00003 0.00000 -0.00168 -0.00168 2.28770 A36 1.52136 -0.00007 0.00000 -0.00137 -0.00137 1.51999 A37 1.49712 -0.00004 0.00000 -0.00332 -0.00332 1.49380 A38 1.43467 0.00003 0.00000 0.00081 0.00080 1.43548 A39 2.13769 0.00004 0.00000 0.00251 0.00250 2.14019 A40 0.85023 0.00006 0.00000 0.00108 0.00108 0.85131 A41 0.85795 -0.00001 0.00000 0.00075 0.00075 0.85869 A42 0.75979 0.00002 0.00000 0.00062 0.00062 0.76041 A43 0.85075 0.00008 0.00000 0.00074 0.00075 0.85149 A44 0.85802 0.00000 0.00000 0.00083 0.00084 0.85886 A45 2.28985 -0.00002 0.00000 -0.00175 -0.00176 2.28808 A46 0.75972 0.00002 0.00000 0.00066 0.00066 0.76037 A47 2.21713 0.00008 0.00000 0.00396 0.00395 2.22108 A48 1.51879 -0.00007 0.00000 0.00046 0.00047 1.51926 A49 1.43938 0.00000 0.00000 -0.00262 -0.00262 1.43676 A50 1.49971 -0.00004 0.00000 -0.00494 -0.00494 1.49477 A51 2.14025 0.00001 0.00000 0.00059 0.00056 2.14081 A52 2.08014 0.00001 0.00000 -0.00209 -0.00209 2.07806 A53 2.07290 -0.00001 0.00000 0.00165 0.00165 2.07455 A54 1.98688 -0.00001 0.00000 -0.00085 -0.00085 1.98603 A55 0.93352 0.00006 0.00000 0.00096 0.00096 0.93448 A56 1.03535 0.00004 0.00000 0.00172 0.00172 1.03707 A57 1.67976 0.00007 0.00000 -0.00053 -0.00053 1.67923 A58 1.90764 -0.00001 0.00000 0.00131 0.00130 1.90895 A59 0.77079 -0.00002 0.00000 -0.00042 -0.00042 0.77037 A60 0.76989 0.00000 0.00000 0.00025 0.00025 0.77014 A61 2.13714 -0.00001 0.00000 0.00022 0.00021 2.13735 A62 1.03594 0.00003 0.00000 0.00106 0.00106 1.03700 A63 0.95331 0.00005 0.00000 0.00239 0.00239 0.95570 A64 1.86641 0.00003 0.00000 -0.00049 -0.00049 1.86592 A65 1.51257 0.00002 0.00000 0.00181 0.00181 1.51438 A66 1.68025 0.00001 0.00000 -0.00076 -0.00077 1.67948 A67 1.90944 -0.00002 0.00000 0.00012 0.00011 1.90956 A68 1.86791 -0.00002 0.00000 -0.00124 -0.00124 1.86667 A69 1.51493 0.00002 0.00000 0.00035 0.00035 1.51528 A70 2.10124 0.00006 0.00000 0.00142 0.00140 2.10264 A71 2.06460 -0.00002 0.00000 -0.00156 -0.00156 2.06305 A72 2.06425 -0.00005 0.00000 -0.00104 -0.00104 2.06321 A73 0.85093 0.00005 0.00000 0.00055 0.00055 0.85148 A74 0.85810 -0.00001 0.00000 0.00096 0.00096 0.85907 A75 2.28607 0.00002 0.00000 0.00087 0.00086 2.28693 A76 0.75939 -0.00001 0.00000 0.00086 0.00086 0.76025 A77 2.21999 0.00002 0.00000 0.00222 0.00221 2.22220 A78 1.51833 -0.00002 0.00000 0.00078 0.00078 1.51911 A79 1.43722 0.00001 0.00000 -0.00105 -0.00106 1.43616 A80 1.49303 0.00002 0.00000 -0.00041 -0.00041 1.49261 A81 2.14027 -0.00002 0.00000 0.00056 0.00055 2.14082 A82 2.07703 0.00006 0.00000 0.00043 0.00043 2.07745 A83 2.07519 -0.00008 0.00000 -0.00066 -0.00066 2.07453 A84 1.98774 0.00002 0.00000 -0.00122 -0.00122 1.98651 D1 3.10855 -0.00004 0.00000 -0.00402 -0.00402 3.10452 D2 0.31610 0.00000 0.00000 0.00080 0.00080 0.31690 D3 2.34192 0.00000 0.00000 -0.00125 -0.00125 2.34067 D4 1.98690 0.00000 0.00000 -0.00172 -0.00173 1.98517 D5 -0.61594 -0.00004 0.00000 -0.00751 -0.00751 -0.62345 D6 2.87480 0.00000 0.00000 -0.00269 -0.00269 2.87211 D7 -1.38257 0.00000 0.00000 -0.00473 -0.00474 -1.38731 D8 -1.73759 0.00000 0.00000 -0.00521 -0.00521 -1.74281 D9 1.18715 -0.00006 0.00000 -0.00922 -0.00923 1.17792 D10 -1.60530 -0.00002 0.00000 -0.00440 -0.00441 -1.60971 D11 0.42052 -0.00001 0.00000 -0.00644 -0.00646 0.41406 D12 0.06550 -0.00001 0.00000 -0.00692 -0.00693 0.05857 D13 -2.55503 0.00000 0.00000 0.00320 0.00320 -2.55184 D14 -3.01490 0.00007 0.00000 0.00417 0.00417 -3.01072 D15 -2.16048 -0.00002 0.00000 0.00278 0.00278 -2.15770 D16 1.97769 0.00001 0.00000 0.00374 0.00374 1.98142 D17 -3.09172 -0.00004 0.00000 -0.00566 -0.00565 -3.09738 D18 2.73160 0.00002 0.00000 -0.00468 -0.00468 2.72692 D19 -2.69717 -0.00006 0.00000 -0.00608 -0.00608 -2.70324 D20 1.44100 -0.00003 0.00000 -0.00512 -0.00512 1.43588 D21 -2.06503 -0.00006 0.00000 -0.00469 -0.00469 -2.06973 D22 -2.52490 0.00000 0.00000 -0.00372 -0.00372 -2.52862 D23 -1.67048 -0.00008 0.00000 -0.00512 -0.00512 -1.67560 D24 2.46769 -0.00005 0.00000 -0.00416 -0.00416 2.46353 D25 -3.10795 0.00005 0.00000 0.00477 0.00477 -3.10317 D26 0.61666 0.00008 0.00000 0.00717 0.00718 0.62384 D27 -1.17760 -0.00001 0.00000 0.00255 0.00254 -1.17505 D28 -0.31581 0.00000 0.00000 0.00025 0.00025 -0.31556 D29 -2.87439 0.00004 0.00000 0.00265 0.00266 -2.87173 D30 1.61454 -0.00005 0.00000 -0.00198 -0.00198 1.61256 D31 -2.34020 0.00003 0.00000 0.00101 0.00101 -2.33919 D32 1.38440 0.00006 0.00000 0.00341 0.00342 1.38782 D33 -0.40985 -0.00003 0.00000 -0.00122 -0.00122 -0.41107 D34 -1.98340 0.00001 0.00000 0.00006 0.00006 -1.98334 D35 1.74121 0.00004 0.00000 0.00246 0.00247 1.74367 D36 -0.05305 -0.00005 0.00000 -0.00216 -0.00217 -0.05522 D37 -2.69884 -0.00003 0.00000 -0.00441 -0.00441 -2.70325 D38 -1.67091 -0.00004 0.00000 -0.00426 -0.00426 -1.67516 D39 -2.16281 0.00003 0.00000 0.00512 0.00511 -2.15770 D40 1.43730 -0.00001 0.00000 -0.00173 -0.00173 1.43557 D41 2.46523 -0.00003 0.00000 -0.00158 -0.00158 2.46366 D42 1.97333 0.00005 0.00000 0.00780 0.00779 1.98112 D43 -3.09315 -0.00001 0.00000 -0.00428 -0.00427 -3.09742 D44 -2.06521 -0.00002 0.00000 -0.00412 -0.00412 -2.06933 D45 -2.55711 0.00005 0.00000 0.00525 0.00525 -2.55187 D46 2.73049 0.00002 0.00000 -0.00380 -0.00379 2.72670 D47 -2.52476 0.00000 0.00000 -0.00364 -0.00364 -2.52840 D48 -3.01666 0.00008 0.00000 0.00573 0.00573 -3.01093 D49 2.42052 -0.00002 0.00000 -0.00046 -0.00046 2.42006 D50 -2.42410 0.00008 0.00000 0.00375 0.00375 -2.42035 D51 3.13772 0.00002 0.00000 0.00282 0.00282 3.14054 D52 1.70619 -0.00011 0.00000 -0.00649 -0.00649 1.69970 D53 -3.13843 -0.00001 0.00000 -0.00228 -0.00228 -3.14071 D54 2.42339 -0.00007 0.00000 -0.00322 -0.00321 2.42018 D55 -3.13872 -0.00002 0.00000 -0.00199 -0.00199 -3.14071 D56 -1.70015 0.00008 0.00000 0.00222 0.00223 -1.69793 D57 -2.42152 0.00002 0.00000 0.00129 0.00129 -2.42023 D58 -0.89666 -0.00004 0.00000 -0.00470 -0.00470 -0.90136 D59 2.69964 0.00004 0.00000 0.00440 0.00439 2.70404 D60 1.67230 0.00007 0.00000 0.00393 0.00393 1.67623 D61 2.15271 0.00003 0.00000 0.00272 0.00271 2.15543 D62 -1.43857 0.00003 0.00000 0.00338 0.00338 -1.43519 D63 -2.46591 0.00006 0.00000 0.00292 0.00291 -2.46300 D64 -1.98550 0.00002 0.00000 0.00171 0.00170 -1.98380 D65 3.09844 0.00003 0.00000 0.00099 0.00099 3.09943 D66 2.07109 0.00006 0.00000 0.00052 0.00053 2.07162 D67 2.55151 0.00002 0.00000 -0.00069 -0.00069 2.55082 D68 -2.72449 -0.00001 0.00000 -0.00019 -0.00019 -2.72468 D69 2.53135 0.00001 0.00000 -0.00066 -0.00066 2.53070 D70 3.01177 -0.00002 0.00000 -0.00187 -0.00187 3.00990 D71 -2.03505 -0.00001 0.00000 0.00409 0.00409 -2.03097 D72 2.55543 -0.00004 0.00000 -0.00450 -0.00450 2.55093 D73 3.01577 -0.00008 0.00000 -0.00552 -0.00552 3.01025 D74 2.15608 0.00000 0.00000 -0.00063 -0.00063 2.15544 D75 -1.98081 -0.00002 0.00000 -0.00271 -0.00271 -1.98352 D76 3.10012 0.00002 0.00000 -0.00054 -0.00054 3.09958 D77 -2.72272 -0.00003 0.00000 -0.00156 -0.00156 -2.72428 D78 2.70077 0.00006 0.00000 0.00333 0.00332 2.70409 D79 -1.43612 0.00003 0.00000 0.00125 0.00125 -1.43487 D80 2.07180 0.00001 0.00000 -0.00052 -0.00052 2.07127 D81 2.53214 -0.00003 0.00000 -0.00154 -0.00154 2.53059 D82 1.67245 0.00005 0.00000 0.00335 0.00334 1.67578 D83 -2.46444 0.00003 0.00000 0.00126 0.00126 -2.46318 D84 -2.02885 -0.00005 0.00000 -0.00023 -0.00023 -2.02908 D85 -0.90161 -0.00005 0.00000 -0.00133 -0.00132 -0.90294 D86 0.41934 -0.00001 0.00000 -0.00558 -0.00559 0.41375 D87 0.06383 0.00002 0.00000 -0.00547 -0.00548 0.05835 D88 1.18590 -0.00003 0.00000 -0.00862 -0.00863 1.17727 D89 -1.60562 0.00002 0.00000 -0.00462 -0.00463 -1.61025 D90 2.34426 -0.00004 0.00000 -0.00353 -0.00354 2.34073 D91 1.98875 -0.00001 0.00000 -0.00342 -0.00343 1.98533 D92 3.11083 -0.00006 0.00000 -0.00657 -0.00658 3.10425 D93 0.31931 -0.00001 0.00000 -0.00257 -0.00258 0.31673 D94 -1.38041 -0.00006 0.00000 -0.00618 -0.00619 -1.38660 D95 -1.73592 -0.00003 0.00000 -0.00608 -0.00608 -1.74200 D96 -0.61385 -0.00008 0.00000 -0.00923 -0.00924 -0.62308 D97 2.87782 -0.00003 0.00000 -0.00523 -0.00523 2.87259 D98 -0.41294 0.00004 0.00000 0.00137 0.00138 -0.41156 D99 -2.33650 -0.00001 0.00000 -0.00219 -0.00219 -2.33869 D100 1.38784 -0.00001 0.00000 0.00088 0.00088 1.38872 D101 -0.05625 0.00002 0.00000 0.00069 0.00069 -0.05556 D102 -1.97981 -0.00002 0.00000 -0.00288 -0.00288 -1.98269 D103 1.74453 -0.00002 0.00000 0.00020 0.00020 1.74473 D104 -1.18219 0.00009 0.00000 0.00629 0.00630 -1.17589 D105 -3.10575 0.00005 0.00000 0.00273 0.00273 -3.10301 D106 0.61860 0.00004 0.00000 0.00580 0.00580 0.62440 D107 1.60941 0.00004 0.00000 0.00219 0.00219 1.61160 D108 -0.31415 0.00000 0.00000 -0.00137 -0.00137 -0.31553 D109 -2.87300 0.00000 0.00000 0.00170 0.00170 -2.87130 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.010956 0.001800 NO RMS Displacement 0.001930 0.001200 NO Predicted change in Energy=-1.167184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008421 2.582209 0.605928 2 6 0 2.826224 2.009768 -0.360411 3 1 0 1.948428 2.124049 1.577454 4 1 0 1.895172 3.650460 0.622493 5 6 0 2.892293 2.550997 -1.638112 6 1 0 3.136680 0.988784 -0.223927 7 1 0 3.505516 2.068407 -2.378855 8 1 0 2.831269 3.617369 -1.753613 9 6 0 0.164712 2.169549 -0.113018 10 6 0 0.230204 2.711707 -1.390422 11 1 0 -0.449110 2.650753 0.628203 12 1 0 0.226753 1.103202 0.001550 13 6 0 1.047790 2.140091 -2.357338 14 1 0 -0.080482 3.732748 -1.525965 15 1 0 1.108309 2.599918 -3.328174 16 1 0 1.160742 1.071933 -2.375418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389353 0.000000 3 H 1.075812 2.130471 0.000000 4 H 1.074365 2.127164 1.801310 0.000000 5 C 2.412037 1.389178 3.378318 2.704331 0.000000 6 H 2.121469 1.075835 2.438389 3.056515 2.121357 7 H 3.378493 2.130491 4.252058 3.755554 1.075935 8 H 2.704824 2.127303 3.755719 2.554066 1.074344 9 C 2.021493 2.677756 2.457928 2.393443 3.148193 10 C 2.676609 2.879750 3.479357 2.775825 2.678413 11 H 2.458588 3.480809 2.631860 2.548550 4.038702 12 H 2.393131 2.776712 2.547502 3.107687 3.448146 13 C 3.146303 2.677224 4.036582 3.446544 2.021960 14 H 3.198784 3.574368 4.041732 2.919906 3.201016 15 H 4.035799 3.479530 4.999744 4.162999 2.457906 16 H 3.447885 2.777340 4.165644 4.021897 2.393641 6 7 8 9 10 6 H 0.000000 7 H 2.438307 0.000000 8 H 3.056579 1.801339 0.000000 9 C 3.199859 4.037972 3.449386 0.000000 10 C 3.574462 3.481165 2.778070 1.389239 0.000000 11 H 4.043038 5.002059 4.167527 1.075985 2.130734 12 H 2.920891 4.165121 4.023076 1.074277 2.127178 13 C 3.200064 2.458866 2.393247 2.411984 1.389287 14 H 4.424338 4.044358 2.922914 2.121351 1.075835 15 H 4.043067 2.632549 2.546182 3.378287 2.130364 16 H 2.922355 2.547732 3.107498 2.704679 2.127199 11 12 13 14 15 11 H 0.000000 12 H 1.801222 0.000000 13 C 3.378600 2.704365 0.000000 14 H 2.438655 3.056502 2.121493 0.000000 15 H 4.252183 3.755578 1.075931 2.438131 0.000000 16 H 3.755800 2.554073 1.074266 3.056491 1.801453 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 -0.965807 -1.214679 -0.257306 2 6 0 -1.412651 -0.013120 0.278311 3 1 0 -1.280876 -2.137927 0.196256 4 1 0 -0.810770 -1.283442 -1.318199 5 6 0 -0.989503 1.197241 -0.256280 6 1 0 -1.803841 -0.017391 1.280495 7 1 0 -1.321560 2.113936 0.198741 8 1 0 -0.836055 1.270498 -1.317082 9 6 0 0.989043 -1.197095 0.257169 10 6 0 1.412672 0.012770 -0.278323 11 1 0 1.321416 -2.114434 -0.196441 12 1 0 0.834982 -1.269118 1.317899 13 6 0 0.966280 1.214782 0.256486 14 1 0 1.803742 0.016080 -1.280557 15 1 0 1.280697 2.137554 -0.198772 16 1 0 0.812065 1.284852 1.317314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911030 4.0305898 2.4709617 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 231.7318147456 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) = -231.619321480 A.U. after 10 cycles Convg = 0.8021D-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 -0.000058023 0.000115155 -0.000090606 2 6 -0.000071982 0.000086226 0.000022914 3 1 -0.000008476 -0.000112163 0.000085315 4 1 -0.000014501 -0.000090531 0.000005355 5 6 -0.000118164 0.000089308 0.000024362 6 1 0.000017303 0.000003833 0.000004582 7 1 -0.000024268 -0.000087147 -0.000006994 8 1 -0.000021567 -0.000077591 0.000027434 9 6 0.000172143 -0.000056326 0.000099845 10 6 0.000111525 -0.000089098 -0.000094193 11 1 0.000047607 0.000098174 -0.000032949 12 1 0.000001848 0.000017348 -0.000019806 13 6 -0.000049528 0.000043537 0.000001800 14 1 -0.000012525 -0.000005882 -0.000014392 15 1 -0.000015772 0.000034467 -0.000026534 16 1 0.000044380 0.000030691 0.000013867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172143 RMS 0.000064612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096736 RMS 0.000015330 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 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02639 0.00257 0.00609 0.00655 0.00769 Eigenvalues --- 0.00788 0.00822 0.00996 0.01047 0.01175 Eigenvalues --- 0.01195 0.01229 0.01295 0.01336 0.01452 Eigenvalues --- 0.01598 0.01698 0.01893 0.02208 0.02385 Eigenvalues --- 0.03022 0.03342 0.03543 0.04356 0.05158 Eigenvalues --- 0.05854 0.06090 0.07126 0.17699 0.23091 Eigenvalues --- 0.23227 0.26113 0.26347 0.27890 0.28222 Eigenvalues --- 0.28891 0.31136 0.31308 0.31464 0.33104 Eigenvalues --- 0.39034 0.39083 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D25 1 0.30434 -0.29476 0.23848 -0.23164 -0.15302 D92 R6 R24 R7 R5 1 -0.15046 0.13937 -0.13451 0.13409 0.12835 RFO step: Lambda0=6.835971955D-08 Lambda=-2.09537601D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072990 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62550 -0.00002 0.00000 -0.00025 -0.00025 2.62525 R2 2.03299 0.00010 0.00000 0.00026 0.00026 2.03325 R3 2.03026 -0.00005 0.00000 -0.00027 -0.00027 2.02999 R4 3.82007 -0.00003 0.00000 -0.00190 -0.00190 3.81817 R5 5.05806 0.00001 0.00000 0.00075 0.00075 5.05881 R6 4.64606 -0.00003 0.00000 -0.00262 -0.00262 4.64344 R7 4.52236 -0.00001 0.00000 -0.00131 -0.00131 4.52105 R8 2.62517 -0.00001 0.00000 0.00033 0.00033 2.62549 R9 2.03303 0.00000 0.00000 0.00004 0.00004 2.03307 R10 5.06023 -0.00005 0.00000 -0.00187 -0.00187 5.05835 R11 5.44194 -0.00002 0.00000 -0.00108 -0.00108 5.44086 R12 5.24722 -0.00003 0.00000 0.00060 0.00060 5.24783 R13 5.05922 0.00002 0.00000 -0.00075 -0.00075 5.05847 R14 5.24841 0.00000 0.00000 -0.00134 -0.00134 5.24707 R15 4.64481 0.00002 0.00000 -0.00119 -0.00119 4.64362 R16 4.52295 -0.00004 0.00000 -0.00256 -0.00256 4.52039 R17 5.24555 0.00001 0.00000 0.00224 0.00224 5.24779 R18 2.03322 0.00003 0.00000 0.00014 0.00014 2.03336 R19 2.03022 -0.00005 0.00000 -0.00010 -0.00010 2.03011 R20 5.06147 -0.00006 0.00000 -0.00291 -0.00291 5.05856 R21 3.82095 0.00000 0.00000 -0.00278 -0.00278 3.81817 R22 4.64477 0.00002 0.00000 -0.00104 -0.00104 4.64373 R23 4.52333 -0.00002 0.00000 -0.00324 -0.00324 4.52009 R24 4.64658 -0.00001 0.00000 -0.00285 -0.00285 4.64374 R25 5.24979 -0.00005 0.00000 -0.00162 -0.00162 5.24817 R26 4.52258 -0.00002 0.00000 -0.00119 -0.00119 4.52140 R27 2.62528 0.00003 0.00000 0.00013 0.00013 2.62541 R28 2.03332 0.00001 0.00000 0.00005 0.00005 2.03337 R29 2.03009 -0.00001 0.00000 -0.00002 -0.00002 2.03007 R30 2.62537 -0.00005 0.00000 -0.00001 -0.00001 2.62536 R31 2.03303 0.00000 0.00000 0.00003 0.00003 2.03307 R32 2.03321 0.00002 0.00000 0.00006 0.00006 2.03327 R33 2.03007 -0.00001 0.00000 -0.00009 -0.00009 2.02998 A1 2.07769 0.00000 0.00000 -0.00064 -0.00064 2.07705 A2 2.07424 0.00000 0.00000 0.00066 0.00066 2.07490 A3 2.22202 0.00000 0.00000 0.00024 0.00024 2.22226 A4 1.98630 0.00000 0.00000 0.00013 0.00013 1.98642 A5 2.28777 0.00000 0.00000 -0.00004 -0.00004 2.28773 A6 1.51872 0.00000 0.00000 0.00125 0.00125 1.51997 A7 1.49407 -0.00001 0.00000 -0.00093 -0.00093 1.49314 A8 1.43717 0.00000 0.00000 -0.00176 -0.00176 1.43542 A9 2.14114 0.00000 0.00000 -0.00049 -0.00049 2.14065 A10 0.85176 0.00000 0.00000 -0.00012 -0.00012 0.85164 A11 0.85917 0.00000 0.00000 0.00003 0.00003 0.85920 A12 0.76026 0.00001 0.00000 0.00049 0.00049 0.76075 A13 2.10272 -0.00001 0.00000 0.00041 0.00041 2.10313 A14 2.06308 0.00000 0.00000 -0.00014 -0.00014 2.06294 A15 1.67873 0.00000 0.00000 0.00076 0.00076 1.67949 A16 1.86583 0.00000 0.00000 0.00078 0.00078 1.86660 A17 2.06315 0.00000 0.00000 -0.00042 -0.00042 2.06273 A18 1.68001 -0.00001 0.00000 -0.00062 -0.00062 1.67939 A19 1.86672 -0.00001 0.00000 -0.00037 -0.00037 1.86635 A20 1.90893 0.00000 0.00000 0.00074 0.00074 1.90967 A21 2.13748 0.00000 0.00000 0.00010 0.00010 2.13758 A22 1.51454 0.00000 0.00000 0.00072 0.00072 1.51526 A23 1.90977 0.00000 0.00000 -0.00029 -0.00029 1.90948 A24 1.51540 0.00000 0.00000 -0.00036 -0.00036 1.51504 A25 0.93447 0.00000 0.00000 0.00041 0.00041 0.93488 A26 1.03695 0.00000 0.00000 0.00083 0.00083 1.03778 A27 0.77027 0.00000 0.00000 0.00008 0.00008 0.77034 A28 0.77019 -0.00001 0.00000 0.00030 0.00030 0.77049 A29 1.03706 0.00000 0.00000 0.00049 0.00049 1.03755 A30 0.95567 0.00000 0.00000 0.00096 0.00096 0.95663 A31 2.07782 -0.00001 0.00000 -0.00089 -0.00089 2.07693 A32 2.07475 -0.00001 0.00000 -0.00014 -0.00015 2.07461 A33 2.22139 0.00001 0.00000 0.00077 0.00077 2.22216 A34 1.98620 0.00001 0.00000 0.00034 0.00034 1.98655 A35 2.28770 -0.00002 0.00000 0.00010 0.00010 2.28779 A36 1.51999 -0.00001 0.00000 0.00008 0.00008 1.52006 A37 1.49380 -0.00002 0.00000 -0.00079 -0.00079 1.49301 A38 1.43548 0.00000 0.00000 0.00057 0.00057 1.43604 A39 2.14019 0.00001 0.00000 0.00111 0.00111 2.14131 A40 0.85131 0.00000 0.00000 0.00026 0.00026 0.85157 A41 0.85869 0.00000 0.00000 0.00072 0.00072 0.85941 A42 0.76041 0.00000 0.00000 0.00033 0.00033 0.76074 A43 0.85149 0.00002 0.00000 0.00013 0.00013 0.85162 A44 0.85886 -0.00001 0.00000 0.00048 0.00048 0.85934 A45 2.28808 -0.00001 0.00000 -0.00046 -0.00046 2.28762 A46 0.76037 0.00001 0.00000 0.00035 0.00035 0.76072 A47 2.22108 0.00003 0.00000 0.00130 0.00130 2.22238 A48 1.51926 -0.00001 0.00000 0.00060 0.00061 1.51987 A49 1.43676 0.00000 0.00000 -0.00092 -0.00092 1.43584 A50 1.49477 -0.00001 0.00000 -0.00187 -0.00187 1.49290 A51 2.14081 0.00001 0.00000 0.00027 0.00027 2.14108 A52 2.07806 -0.00001 0.00000 -0.00100 -0.00100 2.07705 A53 2.07455 -0.00001 0.00000 0.00004 0.00004 2.07458 A54 1.98603 0.00002 0.00000 0.00049 0.00049 1.98652 A55 0.93448 0.00000 0.00000 0.00035 0.00035 0.93483 A56 1.03707 -0.00001 0.00000 0.00040 0.00040 1.03748 A57 1.67923 0.00001 0.00000 0.00009 0.00009 1.67932 A58 1.90895 0.00000 0.00000 0.00083 0.00083 1.90977 A59 0.77037 -0.00001 0.00000 0.00000 0.00000 0.77038 A60 0.77014 -0.00001 0.00000 0.00021 0.00021 0.77035 A61 2.13735 0.00000 0.00000 0.00045 0.00045 2.13780 A62 1.03700 -0.00001 0.00000 0.00058 0.00058 1.03759 A63 0.95570 -0.00001 0.00000 0.00073 0.00073 0.95643 A64 1.86592 0.00001 0.00000 0.00043 0.00043 1.86635 A65 1.51438 0.00001 0.00000 0.00100 0.00100 1.51538 A66 1.67948 -0.00001 0.00000 -0.00015 -0.00015 1.67933 A67 1.90956 0.00000 0.00000 0.00014 0.00014 1.90970 A68 1.86667 -0.00002 0.00000 -0.00050 -0.00050 1.86617 A69 1.51528 0.00000 0.00000 0.00003 0.00003 1.51531 A70 2.10264 0.00000 0.00000 0.00045 0.00045 2.10310 A71 2.06305 0.00000 0.00000 -0.00023 -0.00023 2.06282 A72 2.06321 -0.00001 0.00000 -0.00035 -0.00035 2.06286 A73 0.85148 0.00000 0.00000 0.00015 0.00015 0.85164 A74 0.85907 -0.00001 0.00000 0.00018 0.00018 0.85925 A75 2.28693 0.00000 0.00000 0.00094 0.00094 2.28787 A76 0.76025 0.00000 0.00000 0.00046 0.00046 0.76071 A77 2.22220 0.00000 0.00000 0.00008 0.00007 2.22228 A78 1.51911 0.00001 0.00000 0.00096 0.00096 1.52008 A79 1.43616 -0.00002 0.00000 -0.00091 -0.00091 1.43525 A80 1.49261 0.00001 0.00000 0.00062 0.00062 1.49323 A81 2.14082 -0.00002 0.00000 -0.00038 -0.00038 2.14044 A82 2.07745 0.00000 0.00000 -0.00058 -0.00058 2.07687 A83 2.07453 0.00001 0.00000 0.00058 0.00058 2.07511 A84 1.98651 0.00000 0.00000 -0.00009 -0.00009 1.98642 D1 3.10452 -0.00002 0.00000 -0.00168 -0.00168 3.10284 D2 0.31690 -0.00001 0.00000 -0.00115 -0.00115 0.31575 D3 2.34067 -0.00001 0.00000 -0.00105 -0.00105 2.33962 D4 1.98517 -0.00001 0.00000 -0.00118 -0.00118 1.98399 D5 -0.62345 -0.00001 0.00000 -0.00137 -0.00137 -0.62483 D6 2.87211 0.00000 0.00000 -0.00084 -0.00084 2.87127 D7 -1.38731 0.00000 0.00000 -0.00074 -0.00074 -1.38805 D8 -1.74281 0.00000 0.00000 -0.00087 -0.00087 -1.74368 D9 1.17792 -0.00001 0.00000 -0.00316 -0.00316 1.17476 D10 -1.60971 -0.00001 0.00000 -0.00262 -0.00262 -1.61233 D11 0.41406 0.00000 0.00000 -0.00253 -0.00253 0.41154 D12 0.05857 0.00000 0.00000 -0.00266 -0.00266 0.05590 D13 -2.55184 0.00001 0.00000 0.00189 0.00189 -2.54994 D14 -3.01072 0.00001 0.00000 0.00186 0.00186 -3.00886 D15 -2.15770 0.00001 0.00000 0.00216 0.00216 -2.15555 D16 1.98142 0.00001 0.00000 0.00220 0.00220 1.98363 D17 -3.09738 -0.00001 0.00000 -0.00209 -0.00209 -3.09947 D18 2.72692 -0.00001 0.00000 -0.00212 -0.00212 2.72480 D19 -2.70324 -0.00001 0.00000 -0.00183 -0.00183 -2.70508 D20 1.43588 -0.00001 0.00000 -0.00178 -0.00178 1.43410 D21 -2.06973 0.00000 0.00000 -0.00137 -0.00137 -2.07109 D22 -2.52862 0.00000 0.00000 -0.00140 -0.00140 -2.53001 D23 -1.67560 0.00000 0.00000 -0.00110 -0.00110 -1.67670 D24 2.46353 0.00000 0.00000 -0.00105 -0.00106 2.46248 D25 -3.10317 0.00001 0.00000 0.00022 0.00022 -3.10295 D26 0.62384 0.00001 0.00000 0.00138 0.00138 0.62522 D27 -1.17505 0.00000 0.00000 0.00011 0.00011 -1.17494 D28 -0.31556 0.00000 0.00000 -0.00026 -0.00026 -0.31582 D29 -2.87173 0.00001 0.00000 0.00090 0.00090 -2.87083 D30 1.61256 0.00000 0.00000 -0.00037 -0.00037 1.61219 D31 -2.33919 0.00001 0.00000 -0.00058 -0.00058 -2.33977 D32 1.38782 0.00002 0.00000 0.00058 0.00058 1.38840 D33 -0.41107 0.00000 0.00000 -0.00069 -0.00069 -0.41176 D34 -1.98334 0.00001 0.00000 -0.00075 -0.00075 -1.98409 D35 1.74367 0.00002 0.00000 0.00040 0.00040 1.74408 D36 -0.05522 0.00000 0.00000 -0.00086 -0.00086 -0.05608 D37 -2.70325 -0.00002 0.00000 -0.00166 -0.00166 -2.70491 D38 -1.67516 -0.00001 0.00000 -0.00147 -0.00147 -1.67664 D39 -2.15770 0.00002 0.00000 0.00224 0.00224 -2.15546 D40 1.43557 -0.00002 0.00000 -0.00116 -0.00116 1.43441 D41 2.46366 -0.00001 0.00000 -0.00097 -0.00097 2.46269 D42 1.98112 0.00002 0.00000 0.00275 0.00274 1.98387 D43 -3.09742 -0.00001 0.00000 -0.00194 -0.00193 -3.09935 D44 -2.06933 0.00000 0.00000 -0.00175 -0.00175 -2.07108 D45 -2.55187 0.00003 0.00000 0.00197 0.00197 -2.54990 D46 2.72670 -0.00001 0.00000 -0.00170 -0.00170 2.72500 D47 -2.52840 0.00000 0.00000 -0.00151 -0.00151 -2.52991 D48 -3.01093 0.00003 0.00000 0.00220 0.00220 -3.00873 D49 2.42006 0.00000 0.00000 -0.00030 -0.00030 2.41976 D50 -2.42035 0.00000 0.00000 0.00076 0.00076 -2.41960 D51 3.14054 0.00000 0.00000 0.00126 0.00126 -3.14139 D52 1.69970 -0.00001 0.00000 -0.00209 -0.00209 1.69760 D53 -3.14071 0.00000 0.00000 -0.00104 -0.00104 3.14143 D54 2.42018 0.00000 0.00000 -0.00053 -0.00053 2.41964 D55 -3.14071 -0.00001 0.00000 -0.00080 -0.00080 -3.14151 D56 -1.69793 0.00000 0.00000 0.00025 0.00025 -1.69768 D57 -2.42023 0.00000 0.00000 0.00076 0.00076 -2.41947 D58 -0.90136 0.00001 0.00000 -0.00145 -0.00145 -0.90280 D59 2.70404 0.00001 0.00000 0.00084 0.00084 2.70488 D60 1.67623 0.00000 0.00000 0.00035 0.00035 1.67658 D61 2.15543 -0.00001 0.00000 0.00002 0.00002 2.15545 D62 -1.43519 0.00001 0.00000 0.00095 0.00095 -1.43424 D63 -2.46300 0.00000 0.00000 0.00047 0.00047 -2.46253 D64 -1.98380 -0.00001 0.00000 0.00014 0.00014 -1.98366 D65 3.09943 0.00001 0.00000 -0.00027 -0.00027 3.09916 D66 2.07162 0.00001 0.00000 -0.00076 -0.00076 2.07087 D67 2.55082 0.00000 0.00000 -0.00109 -0.00109 2.54973 D68 -2.72468 0.00001 0.00000 -0.00043 -0.00043 -2.72512 D69 2.53070 0.00001 0.00000 -0.00092 -0.00092 2.52978 D70 3.00990 0.00000 0.00000 -0.00125 -0.00125 3.00865 D71 -2.03097 0.00000 0.00000 0.00168 0.00167 -2.02929 D72 2.55093 -0.00001 0.00000 -0.00113 -0.00113 2.54980 D73 3.01025 -0.00002 0.00000 -0.00160 -0.00160 3.00866 D74 2.15544 0.00000 0.00000 0.00018 0.00018 2.15562 D75 -1.98352 -0.00001 0.00000 -0.00010 -0.00010 -1.98363 D76 3.09958 0.00001 0.00000 -0.00037 -0.00037 3.09922 D77 -2.72428 0.00000 0.00000 -0.00083 -0.00083 -2.72511 D78 2.70409 0.00002 0.00000 0.00094 0.00094 2.70503 D79 -1.43487 0.00001 0.00000 0.00066 0.00066 -1.43421 D80 2.07127 0.00000 0.00000 -0.00034 -0.00034 2.07093 D81 2.53059 -0.00001 0.00000 -0.00081 -0.00081 2.52979 D82 1.67578 0.00001 0.00000 0.00097 0.00097 1.67675 D83 -2.46318 0.00000 0.00000 0.00069 0.00069 -2.46250 D84 -2.02908 0.00000 0.00000 -0.00017 -0.00017 -2.02925 D85 -0.90294 -0.00001 0.00000 0.00036 0.00036 -0.90257 D86 0.41375 -0.00001 0.00000 -0.00228 -0.00229 0.41146 D87 0.05835 -0.00001 0.00000 -0.00260 -0.00260 0.05575 D88 1.17727 0.00000 0.00000 -0.00274 -0.00274 1.17453 D89 -1.61025 0.00000 0.00000 -0.00227 -0.00227 -1.61252 D90 2.34073 -0.00001 0.00000 -0.00124 -0.00124 2.33949 D91 1.98533 -0.00001 0.00000 -0.00156 -0.00156 1.98377 D92 3.10425 -0.00001 0.00000 -0.00169 -0.00169 3.10256 D93 0.31673 0.00000 0.00000 -0.00122 -0.00122 0.31550 D94 -1.38660 -0.00002 0.00000 -0.00194 -0.00194 -1.38855 D95 -1.74200 -0.00002 0.00000 -0.00226 -0.00226 -1.74426 D96 -0.62308 -0.00002 0.00000 -0.00240 -0.00240 -0.62548 D97 2.87259 -0.00001 0.00000 -0.00193 -0.00193 2.87065 D98 -0.41156 0.00001 0.00000 -0.00015 -0.00015 -0.41171 D99 -2.33869 0.00000 0.00000 -0.00110 -0.00110 -2.33979 D100 1.38872 -0.00001 0.00000 -0.00090 -0.00090 1.38783 D101 -0.05556 0.00000 0.00000 -0.00054 -0.00054 -0.05610 D102 -1.98269 -0.00001 0.00000 -0.00149 -0.00149 -1.98418 D103 1.74473 -0.00002 0.00000 -0.00129 -0.00129 1.74344 D104 -1.17589 0.00002 0.00000 0.00121 0.00121 -1.17468 D105 -3.10301 0.00001 0.00000 0.00026 0.00026 -3.10275 D106 0.62440 0.00000 0.00000 0.00046 0.00046 0.62486 D107 1.61160 0.00002 0.00000 0.00077 0.00077 1.61237 D108 -0.31553 0.00001 0.00000 -0.00018 -0.00018 -0.31571 D109 -2.87130 0.00000 0.00000 0.00002 0.00002 -2.87128 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004927 0.001800 NO RMS Displacement 0.000730 0.001200 YES Predicted change in Energy=-1.013514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008271 2.581638 0.606427 2 6 0 2.825973 2.010211 -0.360410 3 1 0 1.948552 2.121834 1.577345 4 1 0 1.894566 3.649673 0.624577 5 6 0 2.891103 2.551364 -1.638380 6 1 0 3.137044 0.989328 -0.224397 7 1 0 3.504603 2.068376 -2.378742 8 1 0 2.830387 3.617713 -1.753762 9 6 0 0.165493 2.170269 -0.112820 10 6 0 0.230496 2.711196 -1.390844 11 1 0 -0.447793 2.653360 0.627655 12 1 0 0.226212 1.103961 0.002705 13 6 0 1.048370 2.139733 -2.357597 14 1 0 -0.080718 3.731997 -1.527114 15 1 0 1.107942 2.599549 -3.328532 16 1 0 1.162419 1.071741 -2.375734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 H 1.075951 2.130076 0.000000 4 H 1.074223 2.127335 1.801381 0.000000 5 C 2.412357 1.389351 3.378430 2.705613 0.000000 6 H 2.121285 1.075857 2.437491 3.056460 2.121271 7 H 3.378413 2.130161 4.251444 3.756679 1.076009 8 H 2.705516 2.127325 3.756536 2.556028 1.074290 9 C 2.020488 2.676765 2.457296 2.392088 3.146667 10 C 2.677006 2.879179 3.479829 2.777011 2.676873 11 H 2.457203 3.479577 2.631900 2.545445 4.036526 12 H 2.392435 2.777031 2.545980 3.106571 3.448156 13 C 3.146765 2.676827 4.036635 3.448091 2.020490 14 H 3.199875 3.574157 4.043295 2.922037 3.199687 15 H 4.036684 3.479756 5.000247 4.165167 2.457357 16 H 3.447976 2.776629 4.165038 4.022890 2.391929 6 7 8 9 10 6 H 0.000000 7 H 2.437344 0.000000 8 H 3.056371 1.801557 0.000000 9 C 3.199560 4.036636 3.448108 0.000000 10 C 3.573996 3.479789 2.777214 1.389307 0.000000 11 H 4.043025 5.000205 4.165043 1.076011 2.130202 12 H 2.921927 4.165241 4.023165 1.074265 2.127252 13 C 3.199458 2.457360 2.392619 2.412349 1.389280 14 H 4.424172 4.043195 2.922151 2.121283 1.075853 15 H 4.042985 2.632153 2.546248 3.378357 2.130026 16 H 2.921333 2.545411 3.106596 2.705809 2.127510 11 12 13 14 15 11 H 0.000000 12 H 1.801523 0.000000 13 C 3.378468 2.705512 0.000000 14 H 2.437464 3.056326 2.121284 0.000000 15 H 4.251426 3.756511 1.075962 2.437305 0.000000 16 H 3.756946 2.556266 1.074217 3.056551 1.801385 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 -0.977579 -1.205831 -0.256708 2 6 0 -1.412500 0.000485 0.277692 3 1 0 -1.301764 -2.125238 0.198556 4 1 0 -0.823233 -1.277868 -1.317342 5 6 0 -0.976595 1.206525 -0.256863 6 1 0 -1.804248 0.000795 1.279690 7 1 0 -1.300230 2.126206 0.198375 8 1 0 -0.822625 1.278161 -1.317646 9 6 0 0.976590 -1.206529 0.256708 10 6 0 1.412621 -0.000482 -0.277614 11 1 0 1.299991 -2.126238 -0.198647 12 1 0 0.822567 -1.278297 1.317449 13 6 0 0.977508 1.205820 0.256812 14 1 0 1.804593 -0.000604 -1.279521 15 1 0 1.301837 2.125188 -0.198456 16 1 0 0.822840 1.277969 1.317384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906923 4.0334184 2.4715424 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 231.7557748563 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) = -231.619322402 A.U. after 10 cycles Convg = 0.9497D-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 -0.000024225 0.000006385 0.000000187 2 6 0.000009762 0.000023569 -0.000094423 3 1 -0.000016263 -0.000022261 0.000025056 4 1 0.000019256 0.000013527 -0.000011472 5 6 0.000017586 0.000015592 0.000060924 6 1 -0.000002851 0.000007113 0.000014537 7 1 -0.000021775 0.000007454 -0.000007087 8 1 -0.000015355 -0.000038417 -0.000012444 9 6 -0.000038798 -0.000021508 -0.000028486 10 6 0.000032991 -0.000030563 0.000066293 11 1 0.000008230 -0.000007379 -0.000007545 12 1 0.000015078 0.000020259 0.000016314 13 6 0.000033353 0.000037985 -0.000004627 14 1 0.000004257 -0.000004635 -0.000008803 15 1 0.000021362 0.000009301 -0.000025580 16 1 -0.000042608 -0.000016420 0.000017157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094423 RMS 0.000027309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023652 RMS 0.000006132 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02640 0.00226 0.00612 0.00633 0.00771 Eigenvalues --- 0.00789 0.00801 0.01017 0.01063 0.01175 Eigenvalues --- 0.01201 0.01228 0.01296 0.01336 0.01453 Eigenvalues --- 0.01591 0.01699 0.01895 0.02214 0.02363 Eigenvalues --- 0.03021 0.03338 0.03543 0.04354 0.05159 Eigenvalues --- 0.05861 0.06088 0.07125 0.17696 0.23099 Eigenvalues --- 0.23225 0.26113 0.26344 0.27882 0.28216 Eigenvalues --- 0.28877 0.31134 0.31308 0.31457 0.33098 Eigenvalues --- 0.39034 0.39082 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D25 1 0.30323 -0.29618 0.23707 -0.23319 -0.15236 D92 R6 R24 R7 R13 1 -0.15038 0.13965 -0.13525 0.13393 -0.12849 RFO step: Lambda0=7.083548678D-11 Lambda=-2.49356130D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020107 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00001 0.00000 0.00015 0.00015 2.62539 R2 2.03325 0.00002 0.00000 0.00009 0.00009 2.03335 R3 2.02999 0.00000 0.00000 0.00010 0.00010 2.03009 R4 3.81817 0.00000 0.00000 -0.00032 -0.00032 3.81785 R5 5.05881 -0.00001 0.00000 -0.00060 -0.00060 5.05820 R6 4.64344 0.00000 0.00000 -0.00045 -0.00045 4.64299 R7 4.52105 -0.00001 0.00000 -0.00079 -0.00079 4.52025 R8 2.62549 -0.00002 0.00000 -0.00024 -0.00024 2.62526 R9 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R10 5.05835 0.00001 0.00000 0.00016 0.00016 5.05851 R11 5.44086 -0.00001 0.00000 -0.00047 -0.00047 5.44039 R12 5.24783 0.00000 0.00000 0.00014 0.00014 5.24796 R13 5.05847 -0.00001 0.00000 -0.00055 -0.00055 5.05792 R14 5.24707 -0.00001 0.00000 0.00023 0.00023 5.24730 R15 4.64362 0.00001 0.00000 -0.00073 -0.00073 4.64288 R16 4.52039 0.00001 0.00000 0.00035 0.00035 4.52074 R17 5.24779 -0.00001 0.00000 0.00009 0.00009 5.24788 R18 2.03336 0.00000 0.00000 -0.00005 -0.00005 2.03331 R19 2.03011 -0.00002 0.00000 -0.00012 -0.00012 2.02999 R20 5.05856 0.00000 0.00000 -0.00044 -0.00044 5.05812 R21 3.81817 0.00000 0.00000 -0.00041 -0.00041 3.81776 R22 4.64373 0.00001 0.00000 -0.00100 -0.00100 4.64273 R23 4.52009 0.00002 0.00000 0.00100 0.00100 4.52109 R24 4.64374 -0.00001 0.00000 -0.00112 -0.00112 4.64262 R25 5.24817 -0.00001 0.00000 -0.00088 -0.00088 5.24730 R26 4.52140 -0.00002 0.00000 -0.00088 -0.00088 4.52051 R27 2.62541 -0.00001 0.00000 -0.00012 -0.00012 2.62529 R28 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03334 R29 2.03007 -0.00001 0.00000 -0.00009 -0.00009 2.02998 R30 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R31 2.03307 0.00000 0.00000 0.00000 0.00000 2.03307 R32 2.03327 0.00002 0.00000 0.00009 0.00009 2.03337 R33 2.02998 0.00000 0.00000 0.00010 0.00010 2.03008 A1 2.07705 0.00001 0.00000 0.00008 0.00008 2.07714 A2 2.07490 -0.00001 0.00000 -0.00033 -0.00033 2.07457 A3 2.22226 0.00000 0.00000 0.00021 0.00021 2.22247 A4 1.98642 0.00001 0.00000 0.00013 0.00013 1.98656 A5 2.28773 0.00000 0.00000 -0.00025 -0.00025 2.28748 A6 1.51997 0.00000 0.00000 -0.00017 -0.00017 1.51981 A7 1.49314 0.00000 0.00000 -0.00051 -0.00051 1.49263 A8 1.43542 0.00001 0.00000 0.00021 0.00021 1.43562 A9 2.14065 0.00000 0.00000 0.00040 0.00040 2.14104 A10 0.85164 0.00000 0.00000 0.00006 0.00006 0.85170 A11 0.85920 0.00000 0.00000 0.00018 0.00018 0.85938 A12 0.76075 0.00000 0.00000 0.00008 0.00008 0.76083 A13 2.10313 0.00000 0.00000 0.00003 0.00003 2.10316 A14 2.06294 -0.00001 0.00000 -0.00012 -0.00012 2.06282 A15 1.67949 0.00000 0.00000 -0.00004 -0.00004 1.67945 A16 1.86660 -0.00001 0.00000 -0.00039 -0.00039 1.86622 A17 2.06273 0.00000 0.00000 0.00005 0.00005 2.06278 A18 1.67939 0.00000 0.00000 0.00001 0.00001 1.67940 A19 1.86635 0.00000 0.00000 0.00016 0.00016 1.86650 A20 1.90967 0.00000 0.00000 0.00002 0.00002 1.90969 A21 2.13758 0.00000 0.00000 0.00001 0.00001 2.13758 A22 1.51526 0.00000 0.00000 0.00004 0.00004 1.51529 A23 1.90948 0.00000 0.00000 -0.00003 -0.00003 1.90945 A24 1.51504 0.00000 0.00000 -0.00003 -0.00003 1.51501 A25 0.93488 0.00000 0.00000 0.00005 0.00005 0.93493 A26 1.03778 -0.00001 0.00000 -0.00024 -0.00024 1.03754 A27 0.77034 0.00000 0.00000 0.00007 0.00007 0.77042 A28 0.77049 0.00000 0.00000 -0.00014 -0.00014 0.77036 A29 1.03755 0.00000 0.00000 0.00016 0.00016 1.03771 A30 0.95663 0.00000 0.00000 -0.00013 -0.00013 0.95650 A31 2.07693 0.00000 0.00000 0.00014 0.00014 2.07706 A32 2.07461 0.00000 0.00000 0.00025 0.00025 2.07486 A33 2.22216 0.00001 0.00000 0.00015 0.00015 2.22232 A34 1.98655 0.00000 0.00000 0.00001 0.00000 1.98655 A35 2.28779 0.00000 0.00000 -0.00038 -0.00038 2.28741 A36 1.52006 -0.00001 0.00000 -0.00063 -0.00063 1.51943 A37 1.49301 0.00000 0.00000 -0.00009 -0.00009 1.49291 A38 1.43604 0.00000 0.00000 -0.00025 -0.00025 1.43579 A39 2.14131 0.00000 0.00000 -0.00035 -0.00035 2.14095 A40 0.85157 0.00001 0.00000 0.00025 0.00025 0.85182 A41 0.85941 -0.00001 0.00000 -0.00020 -0.00020 0.85921 A42 0.76074 0.00000 0.00000 0.00009 0.00009 0.76083 A43 0.85162 0.00001 0.00000 0.00011 0.00011 0.85173 A44 0.85934 0.00000 0.00000 -0.00008 -0.00008 0.85925 A45 2.28762 0.00000 0.00000 -0.00011 -0.00011 2.28751 A46 0.76072 0.00000 0.00000 0.00011 0.00011 0.76084 A47 2.22238 0.00000 0.00000 -0.00001 -0.00001 2.22237 A48 1.51987 0.00000 0.00000 -0.00001 -0.00001 1.51986 A49 1.43584 -0.00001 0.00000 -0.00049 -0.00049 1.43535 A50 1.49290 0.00000 0.00000 -0.00015 -0.00015 1.49275 A51 2.14108 0.00000 0.00000 -0.00032 -0.00032 2.14076 A52 2.07705 0.00000 0.00000 -0.00006 -0.00006 2.07700 A53 2.07458 0.00001 0.00000 0.00033 0.00033 2.07492 A54 1.98652 0.00000 0.00000 0.00000 0.00000 1.98652 A55 0.93483 0.00000 0.00000 0.00009 0.00009 0.93493 A56 1.03748 0.00000 0.00000 0.00022 0.00022 1.03769 A57 1.67932 0.00000 0.00000 0.00003 0.00003 1.67935 A58 1.90977 0.00000 0.00000 -0.00007 -0.00007 1.90971 A59 0.77038 0.00000 0.00000 0.00000 0.00000 0.77038 A60 0.77035 0.00000 0.00000 0.00009 0.00009 0.77044 A61 2.13780 0.00000 0.00000 -0.00018 -0.00018 2.13762 A62 1.03759 0.00000 0.00000 -0.00001 -0.00001 1.03758 A63 0.95643 0.00000 0.00000 0.00009 0.00009 0.95652 A64 1.86635 0.00000 0.00000 -0.00003 -0.00003 1.86631 A65 1.51538 0.00000 0.00000 -0.00009 -0.00009 1.51529 A66 1.67933 0.00000 0.00000 0.00022 0.00022 1.67955 A67 1.90970 0.00000 0.00000 -0.00023 -0.00023 1.90947 A68 1.86617 0.00000 0.00000 0.00030 0.00030 1.86647 A69 1.51531 0.00000 0.00000 -0.00027 -0.00027 1.51504 A70 2.10310 0.00001 0.00000 0.00013 0.00013 2.10323 A71 2.06282 0.00000 0.00000 -0.00005 -0.00005 2.06277 A72 2.06286 -0.00001 0.00000 -0.00010 -0.00010 2.06276 A73 0.85164 0.00000 0.00000 0.00012 0.00012 0.85176 A74 0.85925 0.00000 0.00000 0.00012 0.00012 0.85937 A75 2.28787 -0.00001 0.00000 -0.00039 -0.00039 2.28748 A76 0.76071 0.00000 0.00000 0.00014 0.00014 0.76085 A77 2.22228 0.00000 0.00000 0.00011 0.00011 2.22239 A78 1.52008 0.00000 0.00000 -0.00060 -0.00060 1.51948 A79 1.43525 0.00001 0.00000 0.00087 0.00087 1.43612 A80 1.49323 0.00000 0.00000 -0.00035 -0.00035 1.49288 A81 2.14044 0.00001 0.00000 0.00088 0.00088 2.14132 A82 2.07687 0.00001 0.00000 0.00042 0.00042 2.07729 A83 2.07511 -0.00002 0.00000 -0.00074 -0.00074 2.07436 A84 1.98642 0.00001 0.00000 0.00015 0.00015 1.98657 D1 3.10284 0.00000 0.00000 -0.00041 -0.00041 3.10243 D2 0.31575 0.00000 0.00000 -0.00027 -0.00027 0.31548 D3 2.33962 0.00000 0.00000 -0.00037 -0.00037 2.33924 D4 1.98399 -0.00001 0.00000 -0.00057 -0.00057 1.98342 D5 -0.62483 0.00000 0.00000 -0.00058 -0.00058 -0.62541 D6 2.87127 0.00000 0.00000 -0.00044 -0.00044 2.87083 D7 -1.38805 0.00000 0.00000 -0.00055 -0.00055 -1.38859 D8 -1.74368 -0.00001 0.00000 -0.00074 -0.00074 -1.74442 D9 1.17476 0.00000 0.00000 -0.00043 -0.00043 1.17433 D10 -1.61233 0.00000 0.00000 -0.00029 -0.00029 -1.61262 D11 0.41154 0.00000 0.00000 -0.00039 -0.00039 0.41115 D12 0.05590 -0.00001 0.00000 -0.00058 -0.00058 0.05532 D13 -2.54994 0.00000 0.00000 0.00009 0.00009 -2.54985 D14 -3.00886 0.00000 0.00000 0.00014 0.00014 -3.00872 D15 -2.15555 -0.00001 0.00000 0.00020 0.00020 -2.15535 D16 1.98363 0.00000 0.00000 0.00031 0.00031 1.98394 D17 -3.09947 0.00000 0.00000 -0.00030 -0.00030 -3.09977 D18 2.72480 0.00001 0.00000 -0.00026 -0.00026 2.72454 D19 -2.70508 0.00000 0.00000 -0.00020 -0.00020 -2.70528 D20 1.43410 0.00000 0.00000 -0.00008 -0.00008 1.43402 D21 -2.07109 0.00000 0.00000 -0.00030 -0.00030 -2.07140 D22 -2.53001 0.00000 0.00000 -0.00026 -0.00026 -2.53027 D23 -1.67670 -0.00001 0.00000 -0.00020 -0.00020 -1.67690 D24 2.46248 0.00000 0.00000 -0.00008 -0.00008 2.46239 D25 -3.10295 0.00000 0.00000 0.00058 0.00058 -3.10237 D26 0.62522 0.00000 0.00000 -0.00014 -0.00014 0.62508 D27 -1.17494 0.00000 0.00000 -0.00011 -0.00011 -1.17505 D28 -0.31582 0.00000 0.00000 0.00041 0.00041 -0.31541 D29 -2.87083 0.00000 0.00000 -0.00031 -0.00031 -2.87115 D30 1.61219 0.00000 0.00000 -0.00029 -0.00029 1.61190 D31 -2.33977 0.00000 0.00000 0.00037 0.00037 -2.33940 D32 1.38840 0.00000 0.00000 -0.00036 -0.00036 1.38804 D33 -0.41176 0.00000 0.00000 -0.00033 -0.00033 -0.41209 D34 -1.98409 0.00000 0.00000 0.00026 0.00026 -1.98383 D35 1.74408 0.00000 0.00000 -0.00046 -0.00046 1.74361 D36 -0.05608 -0.00001 0.00000 -0.00043 -0.00043 -0.05652 D37 -2.70491 0.00000 0.00000 -0.00020 -0.00020 -2.70512 D38 -1.67664 0.00000 0.00000 -0.00005 -0.00005 -1.67669 D39 -2.15546 0.00000 0.00000 0.00043 0.00043 -2.15502 D40 1.43441 -0.00001 0.00000 -0.00026 -0.00026 1.43415 D41 2.46269 0.00000 0.00000 -0.00011 -0.00011 2.46258 D42 1.98387 0.00000 0.00000 0.00037 0.00037 1.98424 D43 -3.09935 0.00000 0.00000 -0.00030 -0.00030 -3.09965 D44 -2.07108 0.00000 0.00000 -0.00014 -0.00014 -2.07122 D45 -2.54990 0.00000 0.00000 0.00034 0.00034 -2.54956 D46 2.72500 -0.00001 0.00000 -0.00044 -0.00044 2.72456 D47 -2.52991 0.00000 0.00000 -0.00029 -0.00029 -2.53020 D48 -3.00873 0.00000 0.00000 0.00020 0.00020 -3.00854 D49 2.41976 0.00000 0.00000 -0.00003 -0.00003 2.41973 D50 -2.41960 0.00000 0.00000 0.00005 0.00005 -2.41955 D51 -3.14139 0.00000 0.00000 0.00013 0.00013 -3.14126 D52 1.69760 0.00000 0.00000 -0.00026 -0.00026 1.69734 D53 3.14143 0.00000 0.00000 -0.00018 -0.00018 3.14125 D54 2.41964 0.00000 0.00000 -0.00010 -0.00010 2.41954 D55 -3.14151 0.00000 0.00000 -0.00042 -0.00042 3.14126 D56 -1.69768 0.00000 0.00000 -0.00034 -0.00034 -1.69802 D57 -2.41947 0.00000 0.00000 -0.00026 -0.00026 -2.41973 D58 -0.90280 -0.00001 0.00000 -0.00039 -0.00039 -0.90320 D59 2.70488 0.00000 0.00000 0.00019 0.00019 2.70507 D60 1.67658 0.00001 0.00000 0.00011 0.00011 1.67669 D61 2.15545 0.00001 0.00000 0.00062 0.00062 2.15607 D62 -1.43424 0.00000 0.00000 0.00003 0.00003 -1.43421 D63 -2.46253 0.00000 0.00000 -0.00006 -0.00006 -2.46259 D64 -1.98366 0.00000 0.00000 0.00045 0.00045 -1.98321 D65 3.09916 0.00000 0.00000 -0.00002 -0.00002 3.09914 D66 2.07087 0.00000 0.00000 -0.00010 -0.00010 2.07076 D67 2.54973 0.00001 0.00000 0.00040 0.00040 2.55014 D68 -2.72512 0.00000 0.00000 -0.00013 -0.00013 -2.72524 D69 2.52978 0.00000 0.00000 -0.00021 -0.00021 2.52957 D70 3.00865 0.00000 0.00000 0.00030 0.00030 3.00894 D71 -2.02929 -0.00001 0.00000 0.00013 0.00013 -2.02916 D72 2.54980 0.00000 0.00000 -0.00001 -0.00001 2.54979 D73 3.00866 0.00001 0.00000 0.00004 0.00004 3.00870 D74 2.15562 0.00000 0.00000 0.00011 0.00011 2.15573 D75 -1.98363 0.00000 0.00000 0.00008 0.00008 -1.98355 D76 3.09922 0.00001 0.00000 -0.00019 -0.00019 3.09903 D77 -2.72511 0.00001 0.00000 -0.00013 -0.00013 -2.72525 D78 2.70503 0.00000 0.00000 -0.00007 -0.00007 2.70497 D79 -1.43421 0.00001 0.00000 -0.00010 -0.00010 -1.43431 D80 2.07093 0.00000 0.00000 -0.00030 -0.00030 2.07063 D81 2.52979 0.00000 0.00000 -0.00025 -0.00025 2.52954 D82 1.67675 0.00000 0.00000 -0.00018 -0.00018 1.67657 D83 -2.46250 0.00000 0.00000 -0.00021 -0.00021 -2.46271 D84 -2.02925 -0.00001 0.00000 -0.00059 -0.00059 -2.02984 D85 -0.90257 -0.00001 0.00000 -0.00012 -0.00012 -0.90269 D86 0.41146 0.00000 0.00000 -0.00027 -0.00027 0.41119 D87 0.05575 0.00001 0.00000 -0.00029 -0.00029 0.05546 D88 1.17453 0.00000 0.00000 -0.00019 -0.00019 1.17434 D89 -1.61252 0.00000 0.00000 -0.00012 -0.00012 -1.61264 D90 2.33949 0.00000 0.00000 -0.00035 -0.00035 2.33914 D91 1.98377 0.00000 0.00000 -0.00037 -0.00037 1.98341 D92 3.10256 0.00000 0.00000 -0.00026 -0.00026 3.10229 D93 0.31550 0.00000 0.00000 -0.00020 -0.00020 0.31531 D94 -1.38855 0.00000 0.00000 0.00015 0.00015 -1.38839 D95 -1.74426 0.00001 0.00000 0.00014 0.00014 -1.74413 D96 -0.62548 0.00001 0.00000 0.00024 0.00024 -0.62524 D97 2.87065 0.00000 0.00000 0.00030 0.00030 2.87096 D98 -0.41171 0.00001 0.00000 -0.00020 -0.00020 -0.41191 D99 -2.33979 0.00001 0.00000 0.00020 0.00020 -2.33959 D100 1.38783 0.00001 0.00000 0.00048 0.00048 1.38831 D101 -0.05610 0.00001 0.00000 -0.00013 -0.00013 -0.05623 D102 -1.98418 0.00001 0.00000 0.00027 0.00027 -1.98391 D103 1.74344 0.00001 0.00000 0.00054 0.00054 1.74398 D104 -1.17468 0.00000 0.00000 -0.00024 -0.00024 -1.17492 D105 -3.10275 0.00000 0.00000 0.00016 0.00016 -3.10259 D106 0.62486 0.00000 0.00000 0.00044 0.00044 0.62530 D107 1.61237 0.00000 0.00000 -0.00030 -0.00030 1.61207 D108 -0.31571 0.00000 0.00000 0.00010 0.00010 -0.31561 D109 -2.87128 0.00000 0.00000 0.00038 0.00038 -2.87090 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001401 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.246508D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.677 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3924 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3894 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8792 -DE/DX = 0.0 ! ! R12 R(2,12) 2.777 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6768 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7766 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3921 -DE/DX = 0.0 ! ! R17 R(4,10) 2.777 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6769 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0205 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4574 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3919 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4574 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7772 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(10,14) 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) 119.0064 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8829 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.326 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8136 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0772 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.0881 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.5505 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2433 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6501 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.7954 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2286 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5878 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5002 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1976 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2275 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9485 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1858 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2221 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9339 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.416 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4742 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.8177 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4052 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8053 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5649 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4602 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1375 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1461 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4472 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.811 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.9991 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8662 -DE/DX = 0.0 ! ! A33 A(2,5,15) 127.3206 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8207 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.081 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0933 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5431 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2792 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6879 -DE/DX = 0.0 ! ! A40 A(10,5,15) 48.7914 -DE/DX = 0.0 ! ! A41 A(10,5,16) 49.2407 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5871 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7945 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2365 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.071 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5862 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3329 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.082 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2677 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5369 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.6748 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0064 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.865 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8191 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5619 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4429 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2182 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.422 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1394 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1378 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.487 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4494 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.7994 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9338 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.825 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2186 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4179 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9238 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8208 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.4986 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1908 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1931 -DE/DX = 0.0 ! ! A73 A(2,13,7) 48.7953 -DE/DX = 0.0 ! ! A74 A(2,13,8) 49.2314 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0855 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5854 -DE/DX = 0.0 ! ! A77 A(7,13,10) 127.3272 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0941 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2336 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5561 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6381 -DE/DX = 0.0 ! ! A82 A(10,13,15) 118.996 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.8949 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8136 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7796 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0913 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 134.0503 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) 113.6741 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -35.7999 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 164.5118 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) -79.5292 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) -99.9054 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) 67.3086 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) -92.3797 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) 23.5793 -DE/DX = 0.0 ! ! D12 D(11,1,2,16) 3.2031 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) -146.1009 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) -172.395 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -123.5038 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 113.6536 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) -177.5864 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) 156.1194 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) -154.9894 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) 82.168 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) -118.6649 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) -144.9591 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) -96.0679 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 141.0895 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) -177.7858 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) 35.8226 -DE/DX = 0.0 ! ! D27 D(1,2,5,15) -67.319 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) -18.0951 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) -164.4867 -DE/DX = 0.0 ! ! D30 D(6,2,5,15) 92.3717 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) -134.0591 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) 79.5493 -DE/DX = 0.0 ! ! D33 D(9,2,5,15) -23.5923 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) -113.6801 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) 99.9282 -DE/DX = 0.0 ! ! D36 D(12,2,5,15) -3.2134 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) -154.9801 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) -96.0643 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -123.4986 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 82.1858 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) 141.1015 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.6672 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) -177.5799 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) -118.6642 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0985 -DE/DX = 0.0 ! ! D46 D(16,2,9,3) 156.1309 -DE/DX = 0.0 ! ! D47 D(16,2,9,4) -144.9533 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) -172.3876 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) 138.6419 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) -138.6326 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) -179.9881 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 97.2655 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 179.9909 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.6354 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) 180.0048 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -97.2697 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -138.6253 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) -51.7269 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) 154.978 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) 96.0612 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) 123.4983 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) -82.1758 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) -141.0926 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) -113.6555 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) 177.5687 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) 118.6519 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) 146.089 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) -156.1376 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) 144.9456 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) 172.3827 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) -116.2698 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) 146.0929 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) 172.3834 -DE/DX = 0.0 ! ! D74 D(7,5,10,9) 123.5079 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) -113.6534 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) 177.572 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) -156.1375 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) 154.987 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) -82.1743 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) 118.6557 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) 144.9462 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) 96.0707 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) -141.0906 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) -116.2675 -DE/DX = 0.0 ! ! D85 D(5,8,10,13) -51.7136 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) 23.5751 -DE/DX = 0.0 ! ! D87 D(3,9,10,8) 3.194 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) 67.2957 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) -92.3907 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) 134.0428 -DE/DX = 0.0 ! ! D91 D(11,9,10,8) 113.6617 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.7634 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 18.077 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) -79.5579 -DE/DX = 0.0 ! ! D95 D(12,9,10,8) -99.9389 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -35.8372 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 164.4764 -DE/DX = 0.0 ! ! D98 D(1,10,13,7) -23.5895 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) -134.0601 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) 79.5165 -DE/DX = 0.0 ! ! D101 D(4,10,13,7) -3.2143 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) -113.6849 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) 99.8917 -DE/DX = 0.0 ! ! D104 D(9,10,13,7) -67.304 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) -177.7746 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 35.802 -DE/DX = 0.0 ! ! D107 D(14,10,13,7) 92.3819 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -18.0887 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) -164.5121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.008271 2.581638 0.606427 2 6 0 2.825973 2.010211 -0.360410 3 1 0 1.948552 2.121834 1.577345 4 1 0 1.894566 3.649673 0.624577 5 6 0 2.891103 2.551364 -1.638380 6 1 0 3.137044 0.989328 -0.224397 7 1 0 3.504603 2.068376 -2.378742 8 1 0 2.830387 3.617713 -1.753762 9 6 0 0.165493 2.170269 -0.112820 10 6 0 0.230496 2.711196 -1.390844 11 1 0 -0.447793 2.653360 0.627655 12 1 0 0.226212 1.103961 0.002705 13 6 0 1.048370 2.139733 -2.357597 14 1 0 -0.080718 3.731997 -1.527114 15 1 0 1.107942 2.599549 -3.328532 16 1 0 1.162419 1.071741 -2.375734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 H 1.075951 2.130076 0.000000 4 H 1.074223 2.127335 1.801381 0.000000 5 C 2.412357 1.389351 3.378430 2.705613 0.000000 6 H 2.121285 1.075857 2.437491 3.056460 2.121271 7 H 3.378413 2.130161 4.251444 3.756679 1.076009 8 H 2.705516 2.127325 3.756536 2.556028 1.074290 9 C 2.020488 2.676765 2.457296 2.392088 3.146667 10 C 2.677006 2.879179 3.479829 2.777011 2.676873 11 H 2.457203 3.479577 2.631900 2.545445 4.036526 12 H 2.392435 2.777031 2.545980 3.106571 3.448156 13 C 3.146765 2.676827 4.036635 3.448091 2.020490 14 H 3.199875 3.574157 4.043295 2.922037 3.199687 15 H 4.036684 3.479756 5.000247 4.165167 2.457357 16 H 3.447976 2.776629 4.165038 4.022890 2.391929 6 7 8 9 10 6 H 0.000000 7 H 2.437344 0.000000 8 H 3.056371 1.801557 0.000000 9 C 3.199560 4.036636 3.448108 0.000000 10 C 3.573996 3.479789 2.777214 1.389307 0.000000 11 H 4.043025 5.000205 4.165043 1.076011 2.130202 12 H 2.921927 4.165241 4.023165 1.074265 2.127252 13 C 3.199458 2.457360 2.392619 2.412349 1.389280 14 H 4.424172 4.043195 2.922151 2.121283 1.075853 15 H 4.042985 2.632153 2.546248 3.378357 2.130026 16 H 2.921333 2.545411 3.106596 2.705809 2.127510 11 12 13 14 15 11 H 0.000000 12 H 1.801523 0.000000 13 C 3.378468 2.705512 0.000000 14 H 2.437464 3.056326 2.121284 0.000000 15 H 4.251426 3.756511 1.075962 2.437305 0.000000 16 H 3.756946 2.556266 1.074217 3.056551 1.801385 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 -0.977579 -1.205831 -0.256708 2 6 0 -1.412500 0.000485 0.277692 3 1 0 -1.301764 -2.125238 0.198556 4 1 0 -0.823233 -1.277868 -1.317342 5 6 0 -0.976595 1.206525 -0.256863 6 1 0 -1.804248 0.000795 1.279690 7 1 0 -1.300230 2.126206 0.198375 8 1 0 -0.822625 1.278161 -1.317646 9 6 0 0.976590 -1.206529 0.256708 10 6 0 1.412621 -0.000482 -0.277614 11 1 0 1.299991 -2.126238 -0.198647 12 1 0 0.822567 -1.278297 1.317449 13 6 0 0.977508 1.205820 0.256812 14 1 0 1.804593 -0.000604 -1.279521 15 1 0 1.301837 2.125188 -0.198456 16 1 0 0.822840 1.277969 1.317384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906923 4.0334184 2.4715424 ********************************************************************** 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 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20676 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57355 0.87999 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12133 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29577 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45968 1.48851 1.61266 1.62728 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95839 2.00054 2.28239 2.30801 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373064 0.438459 0.387647 0.397085 -0.112850 -0.042373 2 C 0.438459 5.303744 -0.044489 -0.049714 0.438418 0.407687 3 H 0.387647 -0.044489 0.471757 -0.024084 0.003386 -0.002378 4 H 0.397085 -0.049714 -0.024084 0.474374 0.000552 0.002274 5 C -0.112850 0.438418 0.003386 0.000552 5.373152 -0.042381 6 H -0.042373 0.407687 -0.002378 0.002274 -0.042381 0.468730 7 H 0.003386 -0.044490 -0.000062 -0.000042 0.387638 -0.002379 8 H 0.000552 -0.049734 -0.000042 0.001855 0.397072 0.002274 9 C 0.093299 -0.055812 -0.010539 -0.021010 -0.018452 0.000216 10 C -0.055772 -0.052639 0.001082 -0.006385 -0.055799 0.000010 11 H -0.010548 0.001084 -0.000292 -0.000563 0.000187 -0.000016 12 H -0.020993 -0.006388 -0.000563 0.000959 0.000460 0.000398 13 C -0.018437 -0.055792 0.000187 0.000461 0.093363 0.000218 14 H 0.000218 0.000010 -0.000016 0.000397 0.000215 0.000004 15 H 0.000187 0.001083 0.000000 -0.000011 -0.010538 -0.000016 16 H 0.000461 -0.006393 -0.000011 -0.000005 -0.021026 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000552 0.093299 -0.055772 -0.010548 -0.020993 2 C -0.044490 -0.049734 -0.055812 -0.052639 0.001084 -0.006388 3 H -0.000062 -0.000042 -0.010539 0.001082 -0.000292 -0.000563 4 H -0.000042 0.001855 -0.021010 -0.006385 -0.000563 0.000959 5 C 0.387638 0.397072 -0.018452 -0.055799 0.000187 0.000460 6 H -0.002379 0.002274 0.000216 0.000010 -0.000016 0.000398 7 H 0.471788 -0.024075 0.000187 0.001083 0.000000 -0.000011 8 H -0.024075 0.474406 0.000460 -0.006381 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373163 0.438442 0.387635 0.397083 10 C 0.001083 -0.006381 0.438442 5.303696 -0.044479 -0.049742 11 H 0.000000 -0.000011 0.387635 -0.044479 0.471783 -0.024078 12 H -0.000011 -0.000005 0.397083 -0.049742 -0.024078 0.474414 13 C -0.010546 -0.020981 -0.112852 0.438453 0.003386 0.000552 14 H -0.000016 0.000397 -0.042376 0.407695 -0.002378 0.002274 15 H -0.000291 -0.000562 0.003387 -0.044500 -0.000062 -0.000042 16 H -0.000562 0.000959 0.000557 -0.049686 -0.000042 0.001854 13 14 15 16 1 C -0.018437 0.000218 0.000187 0.000461 2 C -0.055792 0.000010 0.001083 -0.006393 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000397 -0.000011 -0.000005 5 C 0.093363 0.000215 -0.010538 -0.021026 6 H 0.000218 0.000004 -0.000016 0.000398 7 H -0.010546 -0.000016 -0.000291 -0.000562 8 H -0.020981 0.000397 -0.000562 0.000959 9 C -0.112852 -0.042376 0.003387 0.000557 10 C 0.438453 0.407695 -0.044500 -0.049686 11 H 0.003386 -0.002378 -0.000062 -0.000042 12 H 0.000552 0.002274 -0.000042 0.001854 13 C 5.373007 -0.042376 0.387642 0.397078 14 H -0.042376 0.468723 -0.002379 0.002273 15 H 0.387642 -0.002379 0.471779 -0.024084 16 H 0.397078 0.002273 -0.024084 0.474369 Mulliken atomic charges: 1 1 C -0.433387 2 C -0.225034 3 H 0.218418 4 H 0.223856 5 C -0.433398 6 H 0.207334 7 H 0.218394 8 H 0.223814 9 C -0.433386 10 C -0.225078 11 H 0.218395 12 H 0.223829 13 C -0.433362 14 H 0.207336 15 H 0.218408 16 H 0.223861 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008887 2 C -0.017699 5 C 0.008810 9 C 0.008837 10 C -0.017742 13 C 0.008907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3734 YY= -35.6429 ZZ= -36.8765 XY= 0.0033 XZ= -2.0260 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3214 ZZ= 2.0877 XY= 0.0033 XZ= -2.0260 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0022 ZZZ= 0.0001 XYY= -0.0013 XXY= 0.0016 XXZ= -0.0021 XZZ= -0.0011 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6674 YYYY= -308.2302 ZZZZ= -86.4964 XXXY= 0.0256 XXXZ= -13.2414 YYYX= 0.0094 YYYZ= 0.0113 ZZZX= -2.6554 ZZZY= 0.0030 XXYY= -111.4809 XXZZ= -73.4674 YYZZ= -68.8247 XXYZ= 0.0005 YYXZ= -4.0246 ZZXY= -0.0015 N-N= 2.317557748563D+02 E-N=-1.001852161972D+03 KE= 2.312264333875D+02 1|1|UNPC-CHWS-275|FTS|RHF|3-21G|C6H10|XT810|31-Oct-2012|0||# opt=(calc fc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair TS Guess||0,1|C, 2.0082713291,2.5816382781,0.606426698|C,2.8259728904,2.0102111062,-0.3 604097717|H,1.9485516344,2.1218339633,1.577345469|H,1.8945658652,3.649 6727974,0.6245772509|C,2.8911032075,2.5513644169,-1.6383796014|H,3.137 0440176,0.9893276058,-0.2243969672|H,3.5046025664,2.0683764184,-2.3787 415152|H,2.8303872824,3.6177128367,-1.7537620895|C,0.1654931745,2.1702 686676,-0.1128201669|C,0.2304962158,2.7111955545,-1.3908444207|H,-0.44 77926228,2.6533604355,0.6276546589|H,0.2262119317,1.1039605668,0.00270 51332|C,1.0483702726,2.1397327079,-2.3575972811|H,-0.0807184506,3.7319 966216,-1.5271144011|H,1.1079415297,2.5995488177,-3.3285323652|H,1.162 4190161,1.0717411256,-2.37573432||Version=EM64W-G09RevC.01|State=1-A|H F=-231.6193224|RMSD=9.497e-009|RMSF=2.731e-005|Dipole=0.0001547,-0.000 0075,0.00007|Quadrupole=-3.2845522,1.693344,1.5912082,-1.129483,-2.247 6723,-0.4326476|PG=C01 [X(C6H10)]||@ THE GREAT THING ABOUT BEING IMPERFECT IS THE JOY IT BRINGS OTHERS. -- SIGN OUTSIDE LAKE AGASSIZ JR. HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 10:29:29 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: C:\G09W\Scratch\Gau-4316.chk -------------- Chair TS Guess -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0082713291,2.5816382781,0.606426698 C,0,2.8259728904,2.0102111062,-0.3604097717 H,0,1.9485516344,2.1218339633,1.577345469 H,0,1.8945658652,3.6496727974,0.6245772509 C,0,2.8911032075,2.5513644169,-1.6383796014 H,0,3.1370440176,0.9893276058,-0.2243969672 H,0,3.5046025664,2.0683764184,-2.3787415152 H,0,2.8303872824,3.6177128367,-1.7537620895 C,0,0.1654931745,2.1702686676,-0.1128201669 C,0,0.2304962158,2.7111955545,-1.3908444207 H,0,-0.4477926228,2.6533604355,0.6276546589 H,0,0.2262119317,1.1039605668,0.0027051332 C,0,1.0483702726,2.1397327079,-2.3575972811 H,0,-0.0807184506,3.7319966216,-1.5271144011 H,0,1.1079415297,2.5995488177,-3.3285323652 H,0,1.1624190161,1.0717411256,-2.37573432 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.677 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3894 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.6768 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.8792 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.777 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.6768 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7766 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.3921 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.777 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.6769 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.0205 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.4574 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3919 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.4574 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.7772 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3926 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(10,14) 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) 119.0064 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8829 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 127.326 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8136 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 131.0772 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 87.0881 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.5505 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 82.2433 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 122.6501 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 48.7954 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 49.2286 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 43.5878 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 120.5002 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 118.1976 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 96.2275 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 106.9485 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 118.1858 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 96.2221 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 106.9339 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 109.416 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 122.4742 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 86.8177 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 109.4052 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.8053 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 53.5649 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 59.4602 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 44.1375 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 44.1461 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 59.4472 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 54.811 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 118.9991 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 118.8662 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 127.3206 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 113.8207 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 131.081 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 87.0933 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 85.5431 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 82.2792 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 122.6879 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 48.7914 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 49.2407 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 43.5871 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 48.7945 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 49.2365 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 131.071 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 43.5862 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 127.3329 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 87.082 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 82.2677 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 85.5369 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 122.6748 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 119.0064 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 118.865 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 113.8191 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 53.5619 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 59.4429 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 96.2182 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 109.422 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 44.1394 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 44.1378 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 122.487 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 59.4494 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 54.7994 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 106.9338 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 86.825 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 96.2186 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.4179 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 106.9238 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 86.8208 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 120.4986 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 118.1908 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 118.1931 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 48.7953 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 49.2314 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 131.0855 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 43.5854 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 127.3272 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.0941 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 82.2336 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.5561 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 122.6381 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 118.996 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 118.8949 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 113.8136 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 177.7796 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 18.0913 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 134.0503 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) 113.6741 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) -35.7999 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 164.5118 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -79.5292 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) -99.9054 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) 67.3086 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) -92.3797 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) 23.5793 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) 3.2031 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) -146.1009 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) -172.395 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -123.5038 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) 113.6536 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) -177.5864 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) 156.1194 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) -154.9894 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) 82.168 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) -118.6649 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) -144.9591 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) -96.0679 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) 141.0895 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) -177.7858 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 35.8226 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) -67.319 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) -18.0951 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) -164.4867 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) 92.3717 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) -134.0591 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) 79.5493 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) -23.5923 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) -113.6801 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) 99.9282 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) -3.2134 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) -154.9801 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) -96.0643 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) -123.4986 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) 82.1858 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) 141.1015 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 113.6672 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) -177.5799 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) -118.6642 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -146.0985 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) 156.1309 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) -144.9533 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) -172.3876 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) 138.6419 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) -138.6326 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) -179.9881 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) 97.2655 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) 179.9909 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 138.6354 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -179.9952 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) -97.2697 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) -138.6253 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) -51.7269 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) 154.978 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) 96.0612 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) 123.4983 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) -82.1758 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) -141.0926 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) -113.6555 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) 177.5687 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) 118.6519 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) 146.089 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) -156.1376 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) 144.9456 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) 172.3827 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) -116.2698 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) 146.0929 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) 172.3834 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) 123.5079 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) -113.6534 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) 177.572 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) -156.1375 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) 154.987 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) -82.1743 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) 118.6557 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) 144.9462 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) 96.0707 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) -141.0906 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) -116.2675 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) -51.7136 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) 23.5751 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) 3.194 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) 67.2957 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) -92.3907 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) 134.0428 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) 113.6617 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) 177.7634 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 18.077 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) -79.5579 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) -99.9389 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) -35.8372 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 164.4764 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) -23.5895 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) -134.0601 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) 79.5165 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) -3.2143 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) -113.6849 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) 99.8917 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) -67.304 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) -177.7746 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 35.802 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) 92.3819 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) -18.0887 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -164.5121 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 2.008271 2.581638 0.606427 2 6 0 2.825973 2.010211 -0.360410 3 1 0 1.948552 2.121834 1.577345 4 1 0 1.894566 3.649673 0.624577 5 6 0 2.891103 2.551364 -1.638380 6 1 0 3.137044 0.989328 -0.224397 7 1 0 3.504603 2.068376 -2.378742 8 1 0 2.830387 3.617713 -1.753762 9 6 0 0.165493 2.170269 -0.112820 10 6 0 0.230496 2.711196 -1.390844 11 1 0 -0.447793 2.653360 0.627655 12 1 0 0.226212 1.103961 0.002705 13 6 0 1.048370 2.139733 -2.357597 14 1 0 -0.080718 3.731997 -1.527114 15 1 0 1.107942 2.599549 -3.328532 16 1 0 1.162419 1.071741 -2.375734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 H 1.075951 2.130076 0.000000 4 H 1.074223 2.127335 1.801381 0.000000 5 C 2.412357 1.389351 3.378430 2.705613 0.000000 6 H 2.121285 1.075857 2.437491 3.056460 2.121271 7 H 3.378413 2.130161 4.251444 3.756679 1.076009 8 H 2.705516 2.127325 3.756536 2.556028 1.074290 9 C 2.020488 2.676765 2.457296 2.392088 3.146667 10 C 2.677006 2.879179 3.479829 2.777011 2.676873 11 H 2.457203 3.479577 2.631900 2.545445 4.036526 12 H 2.392435 2.777031 2.545980 3.106571 3.448156 13 C 3.146765 2.676827 4.036635 3.448091 2.020490 14 H 3.199875 3.574157 4.043295 2.922037 3.199687 15 H 4.036684 3.479756 5.000247 4.165167 2.457357 16 H 3.447976 2.776629 4.165038 4.022890 2.391929 6 7 8 9 10 6 H 0.000000 7 H 2.437344 0.000000 8 H 3.056371 1.801557 0.000000 9 C 3.199560 4.036636 3.448108 0.000000 10 C 3.573996 3.479789 2.777214 1.389307 0.000000 11 H 4.043025 5.000205 4.165043 1.076011 2.130202 12 H 2.921927 4.165241 4.023165 1.074265 2.127252 13 C 3.199458 2.457360 2.392619 2.412349 1.389280 14 H 4.424172 4.043195 2.922151 2.121283 1.075853 15 H 4.042985 2.632153 2.546248 3.378357 2.130026 16 H 2.921333 2.545411 3.106596 2.705809 2.127510 11 12 13 14 15 11 H 0.000000 12 H 1.801523 0.000000 13 C 3.378468 2.705512 0.000000 14 H 2.437464 3.056326 2.121284 0.000000 15 H 4.251426 3.756511 1.075962 2.437305 0.000000 16 H 3.756946 2.556266 1.074217 3.056551 1.801385 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 -0.977579 -1.205831 -0.256708 2 6 0 -1.412500 0.000485 0.277692 3 1 0 -1.301764 -2.125238 0.198556 4 1 0 -0.823233 -1.277868 -1.317342 5 6 0 -0.976595 1.206525 -0.256863 6 1 0 -1.804248 0.000795 1.279690 7 1 0 -1.300230 2.126206 0.198375 8 1 0 -0.822625 1.278161 -1.317646 9 6 0 0.976590 -1.206529 0.256708 10 6 0 1.412621 -0.000482 -0.277614 11 1 0 1.299991 -2.126238 -0.198647 12 1 0 0.822567 -1.278297 1.317449 13 6 0 0.977508 1.205820 0.256812 14 1 0 1.804593 -0.000604 -1.279521 15 1 0 1.301837 2.125188 -0.198456 16 1 0 0.822840 1.277969 1.317384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906923 4.0334184 2.4715424 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 231.7557748563 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: C:\G09W\Scratch\Gau-4316.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) = -231.619322402 A.U. after 1 cycles Convg = 0.2053D-08 -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= 7.12D-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= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.07D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.93D-12 7.00D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.40D-13 1.90D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.59D-14 6.02D-08. Inverted reduced A of dimension 31 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= 3.77D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.58D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 298 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 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10052 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52885 -0.50793 -0.50752 -0.50297 Alpha occ. eigenvalues -- -0.47902 -0.33711 -0.28106 Alpha virt. eigenvalues -- 0.14412 0.20676 0.28003 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57355 0.87999 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98265 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09166 1.12133 1.14696 1.20024 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29577 1.31544 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45968 1.48851 1.61266 1.62728 1.67686 Alpha virt. eigenvalues -- 1.77719 1.95839 2.00054 2.28239 2.30801 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373064 0.438459 0.387647 0.397085 -0.112850 -0.042373 2 C 0.438459 5.303744 -0.044489 -0.049714 0.438418 0.407687 3 H 0.387647 -0.044489 0.471757 -0.024084 0.003386 -0.002378 4 H 0.397085 -0.049714 -0.024084 0.474374 0.000552 0.002274 5 C -0.112850 0.438418 0.003386 0.000552 5.373152 -0.042381 6 H -0.042373 0.407687 -0.002378 0.002274 -0.042381 0.468730 7 H 0.003386 -0.044490 -0.000062 -0.000042 0.387638 -0.002379 8 H 0.000552 -0.049734 -0.000042 0.001855 0.397072 0.002274 9 C 0.093299 -0.055812 -0.010539 -0.021010 -0.018452 0.000216 10 C -0.055772 -0.052639 0.001082 -0.006385 -0.055799 0.000010 11 H -0.010548 0.001084 -0.000292 -0.000563 0.000187 -0.000016 12 H -0.020993 -0.006388 -0.000563 0.000959 0.000460 0.000398 13 C -0.018437 -0.055792 0.000187 0.000461 0.093363 0.000218 14 H 0.000218 0.000010 -0.000016 0.000397 0.000215 0.000004 15 H 0.000187 0.001083 0.000000 -0.000011 -0.010538 -0.000016 16 H 0.000461 -0.006393 -0.000011 -0.000005 -0.021026 0.000398 7 8 9 10 11 12 1 C 0.003386 0.000552 0.093299 -0.055772 -0.010548 -0.020993 2 C -0.044490 -0.049734 -0.055812 -0.052639 0.001084 -0.006388 3 H -0.000062 -0.000042 -0.010539 0.001082 -0.000292 -0.000563 4 H -0.000042 0.001855 -0.021010 -0.006385 -0.000563 0.000959 5 C 0.387638 0.397072 -0.018452 -0.055799 0.000187 0.000460 6 H -0.002379 0.002274 0.000216 0.000010 -0.000016 0.000398 7 H 0.471788 -0.024075 0.000187 0.001083 0.000000 -0.000011 8 H -0.024075 0.474406 0.000460 -0.006381 -0.000011 -0.000005 9 C 0.000187 0.000460 5.373163 0.438442 0.387635 0.397083 10 C 0.001083 -0.006381 0.438442 5.303696 -0.044479 -0.049742 11 H 0.000000 -0.000011 0.387635 -0.044479 0.471783 -0.024078 12 H -0.000011 -0.000005 0.397083 -0.049742 -0.024078 0.474414 13 C -0.010546 -0.020981 -0.112852 0.438453 0.003386 0.000552 14 H -0.000016 0.000397 -0.042376 0.407695 -0.002378 0.002274 15 H -0.000291 -0.000562 0.003387 -0.044500 -0.000062 -0.000042 16 H -0.000562 0.000959 0.000557 -0.049686 -0.000042 0.001854 13 14 15 16 1 C -0.018437 0.000218 0.000187 0.000461 2 C -0.055792 0.000010 0.001083 -0.006393 3 H 0.000187 -0.000016 0.000000 -0.000011 4 H 0.000461 0.000397 -0.000011 -0.000005 5 C 0.093363 0.000215 -0.010538 -0.021026 6 H 0.000218 0.000004 -0.000016 0.000398 7 H -0.010546 -0.000016 -0.000291 -0.000562 8 H -0.020981 0.000397 -0.000562 0.000959 9 C -0.112852 -0.042376 0.003387 0.000557 10 C 0.438453 0.407695 -0.044500 -0.049686 11 H 0.003386 -0.002378 -0.000062 -0.000042 12 H 0.000552 0.002274 -0.000042 0.001854 13 C 5.373007 -0.042376 0.387642 0.397078 14 H -0.042376 0.468723 -0.002379 0.002273 15 H 0.387642 -0.002379 0.471779 -0.024084 16 H 0.397078 0.002273 -0.024084 0.474369 Mulliken atomic charges: 1 1 C -0.433387 2 C -0.225034 3 H 0.218418 4 H 0.223856 5 C -0.433398 6 H 0.207334 7 H 0.218394 8 H 0.223814 9 C -0.433386 10 C -0.225078 11 H 0.218395 12 H 0.223829 13 C -0.433362 14 H 0.207336 15 H 0.218408 16 H 0.223861 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008887 2 C -0.017699 5 C 0.008810 9 C 0.008837 10 C -0.017742 13 C 0.008907 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084176 2 C -0.212424 3 H 0.018034 4 H -0.009697 5 C 0.084162 6 H 0.027455 7 H 0.017994 8 H -0.009745 9 C 0.084242 10 C -0.212489 11 H 0.018000 12 H -0.009748 13 C 0.084282 14 H 0.027461 15 H 0.018001 16 H -0.009704 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092513 2 C -0.184969 3 H 0.000000 4 H 0.000000 5 C 0.092411 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092494 10 C -0.185029 11 H 0.000000 12 H 0.000000 13 C 0.092580 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0000 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3734 YY= -35.6429 ZZ= -36.8765 XY= 0.0033 XZ= -2.0260 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4091 YY= 3.3214 ZZ= 2.0877 XY= 0.0033 XZ= -2.0260 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0005 YYY= -0.0022 ZZZ= 0.0001 XYY= -0.0013 XXY= 0.0016 XXZ= -0.0021 XZZ= -0.0011 YZZ= 0.0002 YYZ= 0.0001 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6674 YYYY= -308.2302 ZZZZ= -86.4964 XXXY= 0.0256 XXXZ= -13.2414 YYYX= 0.0094 YYYZ= 0.0113 ZZZX= -2.6554 ZZZY= 0.0030 XXYY= -111.4809 XXZZ= -73.4674 YYZZ= -68.8247 XXYZ= 0.0005 YYXZ= -4.0246 ZZXY= -0.0015 N-N= 2.317557748563D+02 E-N=-1.001852161702D+03 KE= 2.312264332945D+02 Exact polarizability: 64.167 0.002 70.940 -5.805 0.003 49.763 Approx polarizability: 63.875 0.003 69.191 -7.401 0.005 45.876 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 --- -817.9773 -0.0007 -0.0007 0.0005 1.2684 2.8489 Low frequencies --- 4.9930 209.5717 395.9104 ****** 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 -- -817.9773 209.5717 395.9104 Red. masses -- 9.8848 2.2189 6.7638 Frc consts -- 3.8967 0.0574 0.6246 IR Inten -- 5.8659 1.5743 0.0000 Raman Activ -- 0.0000 0.0000 16.9043 Depolar (P) -- 0.3561 0.4696 0.3839 Depolar (U) -- 0.5252 0.6391 0.5548 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 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 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 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 11 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 12 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -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 -- 419.1884 422.0554 497.0648 Red. masses -- 4.3763 1.9981 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0002 6.3547 0.0000 Raman Activ -- 17.2186 0.0005 3.8795 Depolar (P) -- 0.7500 0.7493 0.5424 Depolar (U) -- 0.8571 0.8567 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 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 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 -0.25 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 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 11 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 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 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1059 574.8217 876.1259 Red. masses -- 1.5774 2.6376 1.6025 Frc consts -- 0.2592 0.5135 0.7247 IR Inten -- 1.2919 0.0000 171.4146 Raman Activ -- 0.0000 36.2122 0.0202 Depolar (P) -- 0.7441 0.7495 0.7214 Depolar (U) -- 0.8533 0.8568 0.8382 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 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 4 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 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 -0.31 0.00 -0.17 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.13 -0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 11 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.38 -0.03 -0.12 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 13 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.18 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.12 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.03 0.03 10 11 12 A A A Frequencies -- 876.5919 905.1662 909.6193 Red. masses -- 1.3915 1.1816 1.1447 Frc consts -- 0.6300 0.5704 0.5580 IR Inten -- 0.3543 30.2404 0.0001 Raman Activ -- 9.7359 0.0000 0.7414 Depolar (P) -- 0.7222 0.6598 0.7500 Depolar (U) -- 0.8387 0.7950 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 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 0.32 0.02 0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.25 4 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.19 0.07 5 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 6 1 0.43 0.00 0.17 0.00 0.11 0.00 0.00 0.06 0.00 7 1 0.32 -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 0.00 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 10 6 0.10 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 -0.29 0.02 -0.15 0.42 0.02 0.17 -0.21 0.11 -0.26 12 1 0.13 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 13 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 14 1 -0.40 0.00 -0.15 0.00 0.11 0.00 0.00 -0.06 0.00 15 1 -0.29 -0.02 -0.15 -0.42 0.02 -0.17 0.21 0.11 0.26 16 1 0.13 0.06 0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1356 1087.1252 1097.1123 Red. masses -- 1.2974 1.9470 1.2733 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4785 0.0000 38.4207 Raman Activ -- 0.0000 36.4351 0.0000 Depolar (P) -- 0.4974 0.1282 0.7108 Depolar (U) -- 0.6644 0.2272 0.8309 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 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 3 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 4 1 0.24 0.29 0.10 0.03 -0.09 0.01 0.24 0.08 0.05 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 0.02 -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 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 11 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 12 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 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 -0.03 0.09 -0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.4203 1135.3334 1137.2941 Red. masses -- 1.0524 1.7031 1.0262 Frc consts -- 0.7604 1.2934 0.7820 IR Inten -- 0.0001 4.3013 2.7742 Raman Activ -- 3.5606 0.0000 0.0000 Depolar (P) -- 0.7500 0.7316 0.6240 Depolar (U) -- 0.8571 0.8450 0.7685 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 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 1 -0.26 0.16 0.10 0.31 -0.27 -0.10 0.24 -0.12 -0.06 4 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 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 0.26 -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 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 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 -0.27 -0.10 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 -- 1164.9116 1221.9684 1247.3463 Red. masses -- 1.2575 1.1709 1.2330 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9863 12.6135 7.7130 Depolar (P) -- 0.6646 0.0865 0.7500 Depolar (U) -- 0.7985 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 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 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 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 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 -- 1267.1390 1367.7969 1391.5052 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6088 2.1355 IR Inten -- 6.1936 2.9446 0.0000 Raman Activ -- 0.0000 0.0001 23.8878 Depolar (P) -- 0.7099 0.2517 0.2108 Depolar (U) -- 0.8303 0.4022 0.3482 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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 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 -0.20 -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 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 12 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 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 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8281 1414.3653 1575.2104 Red. masses -- 1.3658 1.9617 1.4008 Frc consts -- 1.6039 2.3121 2.0479 IR Inten -- 0.0003 1.1702 4.9109 Raman Activ -- 26.1073 0.0078 0.0000 Depolar (P) -- 0.7500 0.7482 0.1751 Depolar (U) -- 0.8571 0.8559 0.2980 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 5 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.08 -0.20 0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 9 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 12 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.08 0.20 0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9623 1677.6925 1679.4531 Red. masses -- 1.2442 1.4319 1.2231 Frc consts -- 1.8907 2.3745 2.0326 IR Inten -- 0.0000 0.2000 11.5247 Raman Activ -- 18.3140 0.0007 0.0000 Depolar (P) -- 0.7500 0.7498 0.7494 Depolar (U) -- 0.8571 0.8570 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.02 -0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 0.07 -0.15 -0.32 4 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 -0.07 -0.33 0.05 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 -0.35 -0.03 -0.07 0.32 0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 11 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 12 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.32 0.05 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 -- 1680.6995 1731.9303 3299.2126 Red. masses -- 1.2185 2.5156 1.0604 Frc consts -- 2.0279 4.4458 6.8006 IR Inten -- 0.0000 0.0000 19.0101 Raman Activ -- 18.7560 3.3277 0.1757 Depolar (P) -- 0.7470 0.7500 0.7367 Depolar (U) -- 0.8552 0.8571 0.8484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.10 0.29 -0.15 4 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.22 5 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 6 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 7 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 8 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.29 9 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.31 -0.16 12 1 -0.07 0.33 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 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 -0.10 0.00 0.26 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.33 -0.17 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.05 0.01 0.26 34 35 36 A A A Frequencies -- 3299.6927 3304.0223 3306.0688 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8397 6.8075 IR Inten -- 0.0672 0.0067 42.0807 Raman Activ -- 48.8226 148.2520 0.0212 Depolar (P) -- 0.7410 0.2702 0.3890 Depolar (U) -- 0.8512 0.4255 0.5601 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 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 1 -0.11 -0.32 0.17 -0.11 -0.31 0.16 0.11 0.32 -0.17 4 1 0.05 -0.01 -0.32 0.04 -0.01 -0.24 -0.06 0.02 0.34 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 -0.01 0.00 0.02 7 1 0.11 -0.32 -0.17 -0.10 0.28 0.14 -0.10 0.29 0.15 8 1 -0.05 -0.01 0.32 0.04 0.01 -0.22 0.05 0.01 -0.32 9 6 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 11 1 -0.12 0.36 0.19 0.09 -0.27 -0.14 -0.11 0.30 0.16 12 1 0.06 0.01 -0.35 -0.04 -0.01 0.21 0.05 0.01 -0.33 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.01 0.00 -0.03 -0.14 0.00 0.36 0.00 0.00 0.01 15 1 0.10 0.28 -0.15 0.11 0.31 -0.16 0.11 0.32 -0.17 16 1 -0.05 0.01 0.29 -0.05 0.01 0.25 -0.06 0.02 0.34 37 38 39 A A A Frequencies -- 3316.8446 3319.4289 3372.4803 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0504 7.0346 7.4692 IR Inten -- 26.5633 0.0042 6.3123 Raman Activ -- 0.0465 320.2726 0.0060 Depolar (P) -- 0.1466 0.1412 0.6439 Depolar (U) -- 0.2557 0.2475 0.7834 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 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 -0.10 -0.28 0.14 4 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 -0.06 0.03 0.35 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 0.51 0.00 0.00 -0.01 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.30 -0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.37 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 11 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 12 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.37 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 0.57 0.21 0.00 -0.53 0.00 0.00 0.00 15 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.28 0.14 16 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 -0.06 0.03 0.35 40 41 42 A A A Frequencies -- 3377.9803 3378.6064 3382.9941 Red. masses -- 1.1144 1.1138 1.1122 Frc consts -- 7.4918 7.4909 7.4995 IR Inten -- 0.0019 0.0007 43.2400 Raman Activ -- 118.1239 100.1942 0.0055 Depolar (P) -- 0.6597 0.7200 0.7497 Depolar (U) -- 0.7950 0.8372 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.02 0.03 -0.06 -0.01 -0.02 0.04 2 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 3 1 0.04 0.13 -0.06 -0.13 -0.38 0.18 0.09 0.28 -0.13 4 1 0.03 -0.01 -0.14 -0.08 0.04 0.49 0.06 -0.03 -0.37 5 6 -0.02 0.03 0.06 -0.01 0.01 0.02 -0.01 0.02 0.04 6 1 0.06 0.00 -0.14 -0.03 0.00 0.07 0.06 0.00 -0.16 7 1 0.13 -0.38 -0.18 0.04 -0.12 -0.05 0.09 -0.26 -0.12 8 1 0.08 0.04 -0.48 0.02 0.01 -0.17 0.05 0.03 -0.35 9 6 0.02 -0.03 -0.06 0.01 -0.01 -0.02 -0.01 0.02 0.04 10 6 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 11 1 -0.13 0.38 0.18 -0.04 0.11 0.05 0.09 -0.26 -0.13 12 1 -0.08 -0.04 0.48 -0.02 -0.01 0.17 0.06 0.03 -0.36 13 6 0.00 0.01 -0.02 -0.02 -0.03 0.06 -0.01 -0.02 0.04 14 1 -0.05 0.00 0.14 0.03 0.00 -0.07 0.06 0.00 -0.16 15 1 -0.04 -0.12 0.06 0.13 0.38 -0.18 0.09 0.28 -0.13 16 1 -0.02 0.01 0.13 0.08 -0.04 -0.49 0.06 -0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 393.13051 447.44706 730.20846 X 0.99990 0.00017 -0.01382 Y -0.00017 1.00000 0.00001 Z 0.01382 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11862 Rotational constants (GHZ): 4.59069 4.03342 2.47154 1 imaginary frequencies ignored. Zero-point vibrational energy 400705.8 (Joules/Mol) 95.77099 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.63 603.12 607.24 715.16 (Kelvin) 759.83 827.04 1260.55 1261.22 1302.33 1308.74 1466.31 1564.13 1578.50 1593.33 1633.49 1636.31 1676.05 1758.14 1794.65 1823.13 1967.95 2002.06 2031.30 2034.95 2266.37 2310.62 2413.82 2416.36 2418.15 2491.86 4746.83 4747.52 4753.75 4756.69 4772.19 4775.91 4852.24 4860.15 4861.05 4867.37 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466702 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495208 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.779 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.815191D-57 -57.088741 -131.451683 Total V=0 0.129360D+14 13.111799 30.191032 Vib (Bot) 0.217397D-69 -69.662747 -160.404403 Vib (Bot) 1 0.947887D+00 -0.023243 -0.053520 Vib (Bot) 2 0.451537D+00 -0.345306 -0.795098 Vib (Bot) 3 0.419139D+00 -0.377642 -0.869552 Vib (Bot) 4 0.415380D+00 -0.381555 -0.878562 Vib (Bot) 5 0.331508D+00 -0.479506 -1.104104 Vib (Bot) 6 0.303369D+00 -0.518029 -1.192805 Vib (Bot) 7 0.266468D+00 -0.574355 -1.322500 Vib (V=0) 0.344979D+01 0.537792 1.238313 Vib (V=0) 1 0.157168D+01 0.196363 0.452143 Vib (V=0) 2 0.117371D+01 0.069561 0.160170 Vib (V=0) 3 0.115244D+01 0.061618 0.141881 Vib (V=0) 4 0.115003D+01 0.060710 0.139789 Vib (V=0) 5 0.109991D+01 0.041359 0.095232 Vib (V=0) 6 0.108484D+01 0.035364 0.081429 Vib (V=0) 7 0.106657D+01 0.027991 0.064451 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108209 11.762086 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024197 0.000006385 0.000000189 2 6 0.000009751 0.000023570 -0.000094400 3 1 -0.000016264 -0.000022261 0.000025054 4 1 0.000019251 0.000013523 -0.000011474 5 6 0.000017571 0.000015594 0.000060903 6 1 -0.000002851 0.000007114 0.000014537 7 1 -0.000021774 0.000007454 -0.000007087 8 1 -0.000015350 -0.000038417 -0.000012442 9 6 -0.000038815 -0.000021509 -0.000028501 10 6 0.000032982 -0.000030566 0.000066311 11 1 0.000008233 -0.000007379 -0.000007544 12 1 0.000015079 0.000020262 0.000016313 13 6 0.000033378 0.000037982 -0.000004633 14 1 0.000004257 -0.000004633 -0.000008803 15 1 0.000021358 0.000009299 -0.000025580 16 1 -0.000042609 -0.000016419 0.000017156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094400 RMS 0.000027308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023642 RMS 0.000006132 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 --- -0.02907 0.00162 0.00600 0.00600 0.00630 Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372 Eigenvalues --- 0.01512 0.01623 0.01636 0.01645 0.01731 Eigenvalues --- 0.01981 0.02028 0.02181 0.02328 0.02521 Eigenvalues --- 0.02941 0.03316 0.03756 0.04684 0.06441 Eigenvalues --- 0.06519 0.06736 0.08433 0.20348 0.23352 Eigenvalues --- 0.24011 0.25623 0.26215 0.26926 0.27651 Eigenvalues --- 0.28060 0.29713 0.31584 0.32477 0.32812 Eigenvalues --- 0.38941 0.39027 Eigenvectors required to have negative eigenvalues: R21 R4 R24 R6 R22 1 -0.30834 0.30833 -0.20181 0.20178 -0.20131 R15 R26 R7 R16 R23 1 0.20131 -0.12493 0.12489 0.12233 -0.12231 Angle between quadratic step and forces= 54.21 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011454 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00001 0.00000 0.00009 0.00009 2.62534 R2 2.03325 0.00002 0.00000 0.00008 0.00008 2.03333 R3 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R4 3.81817 0.00000 0.00000 -0.00011 -0.00011 3.81806 R5 5.05881 -0.00001 0.00000 -0.00046 -0.00046 5.05834 R6 4.64344 0.00000 0.00000 -0.00013 -0.00013 4.64331 R7 4.52105 -0.00001 0.00000 -0.00035 -0.00035 4.52070 R8 2.62549 -0.00002 0.00000 -0.00016 -0.00016 2.62534 R9 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R10 5.05835 0.00001 0.00000 -0.00001 -0.00001 5.05834 R11 5.44086 -0.00001 0.00000 -0.00032 -0.00032 5.44054 R12 5.24783 0.00000 0.00000 -0.00030 -0.00030 5.24753 R13 5.05847 -0.00001 0.00000 -0.00013 -0.00013 5.05834 R14 5.24707 -0.00001 0.00000 0.00046 0.00046 5.24753 R15 4.64362 0.00001 0.00000 -0.00031 -0.00031 4.64331 R16 4.52039 0.00001 0.00000 0.00031 0.00031 4.52070 R17 5.24779 -0.00001 0.00000 -0.00026 -0.00026 5.24753 R18 2.03336 0.00000 0.00000 -0.00003 -0.00003 2.03333 R19 2.03011 -0.00002 0.00000 -0.00009 -0.00009 2.03002 R20 5.05856 0.00000 0.00000 -0.00021 -0.00021 5.05834 R21 3.81817 0.00000 0.00000 -0.00011 -0.00011 3.81806 R22 4.64373 0.00001 0.00000 -0.00042 -0.00042 4.64331 R23 4.52009 0.00002 0.00000 0.00061 0.00061 4.52070 R24 4.64374 -0.00001 0.00000 -0.00043 -0.00043 4.64331 R25 5.24817 -0.00001 0.00000 -0.00064 -0.00064 5.24753 R26 4.52140 -0.00002 0.00000 -0.00070 -0.00070 4.52070 R27 2.62541 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R28 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03333 R29 2.03007 -0.00001 0.00000 -0.00005 -0.00005 2.03002 R30 2.62536 0.00000 0.00000 -0.00002 -0.00002 2.62534 R31 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R32 2.03327 0.00002 0.00000 0.00006 0.00006 2.03333 R33 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 A1 2.07705 0.00001 0.00000 0.00002 0.00002 2.07707 A2 2.07490 -0.00001 0.00000 -0.00015 -0.00015 2.07474 A3 2.22226 0.00000 0.00000 0.00002 0.00002 2.22228 A4 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A5 2.28773 0.00000 0.00000 -0.00010 -0.00010 2.28763 A6 1.51997 0.00000 0.00000 -0.00017 -0.00017 1.51981 A7 1.49314 0.00000 0.00000 -0.00016 -0.00016 1.49297 A8 1.43542 0.00001 0.00000 0.00027 0.00027 1.43568 A9 2.14065 0.00000 0.00000 0.00027 0.00027 2.14092 A10 0.85164 0.00000 0.00000 0.00005 0.00005 0.85169 A11 0.85920 0.00000 0.00000 0.00010 0.00010 0.85930 A12 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077 A13 2.10313 0.00000 0.00000 0.00002 0.00002 2.10314 A14 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A15 1.67949 0.00000 0.00000 -0.00005 -0.00005 1.67943 A16 1.86660 -0.00001 0.00000 -0.00020 -0.00020 1.86640 A17 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A18 1.67939 0.00000 0.00000 0.00004 0.00004 1.67943 A19 1.86635 0.00000 0.00000 0.00005 0.00005 1.86640 A20 1.90967 0.00000 0.00000 -0.00005 -0.00005 1.90962 A21 2.13758 0.00000 0.00000 0.00009 0.00009 2.13767 A22 1.51526 0.00000 0.00000 -0.00005 -0.00005 1.51520 A23 1.90948 0.00000 0.00000 0.00014 0.00014 1.90962 A24 1.51504 0.00000 0.00000 0.00016 0.00016 1.51520 A25 0.93488 0.00000 0.00000 0.00001 0.00001 0.93489 A26 1.03778 -0.00001 0.00000 -0.00017 -0.00017 1.03761 A27 0.77034 0.00000 0.00000 0.00006 0.00006 0.77041 A28 0.77049 0.00000 0.00000 -0.00009 -0.00009 0.77041 A29 1.03755 0.00000 0.00000 0.00006 0.00006 1.03761 A30 0.95663 0.00000 0.00000 -0.00012 -0.00012 0.95651 A31 2.07693 0.00000 0.00000 0.00015 0.00015 2.07707 A32 2.07461 0.00000 0.00000 0.00014 0.00014 2.07474 A33 2.22216 0.00001 0.00000 0.00011 0.00011 2.22228 A34 1.98655 0.00000 0.00000 -0.00003 -0.00003 1.98651 A35 2.28779 0.00000 0.00000 -0.00016 -0.00016 2.28763 A36 1.52006 -0.00001 0.00000 -0.00026 -0.00026 1.51981 A37 1.49301 0.00000 0.00000 -0.00003 -0.00003 1.49297 A38 1.43604 0.00000 0.00000 -0.00036 -0.00036 1.43568 A39 2.14131 0.00000 0.00000 -0.00039 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0.00000 0.00000 0.00000 2.22228 A78 1.52008 0.00000 0.00000 -0.00027 -0.00027 1.51981 A79 1.43525 0.00001 0.00000 0.00044 0.00044 1.43568 A80 1.49323 0.00000 0.00000 -0.00026 -0.00026 1.49297 A81 2.14044 0.00001 0.00000 0.00048 0.00048 2.14092 A82 2.07687 0.00001 0.00000 0.00020 0.00020 2.07707 A83 2.07511 -0.00002 0.00000 -0.00036 -0.00036 2.07474 A84 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 D1 3.10284 0.00000 0.00000 -0.00016 -0.00016 3.10268 D2 0.31575 0.00000 0.00000 -0.00019 -0.00019 0.31556 D3 2.33962 0.00000 0.00000 -0.00009 -0.00009 2.33952 D4 1.98399 -0.00001 0.00000 -0.00015 -0.00015 1.98384 D5 -0.62483 0.00000 0.00000 -0.00021 -0.00021 -0.62503 D6 2.87127 0.00000 0.00000 -0.00024 -0.00024 2.87103 D7 -1.38805 0.00000 0.00000 -0.00014 -0.00014 -1.38819 D8 -1.74368 -0.00001 0.00000 -0.00020 -0.00020 -1.74388 D9 1.17476 0.00000 0.00000 0.00006 0.00006 1.17482 D10 -1.61233 0.00000 0.00000 0.00003 0.00003 -1.61230 D11 0.41154 0.00000 0.00000 0.00012 0.00012 0.41166 D12 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0.00011 1.61230 D31 -2.33977 0.00000 0.00000 0.00025 0.00025 -2.33952 D32 1.38840 0.00000 0.00000 -0.00021 -0.00021 1.38819 D33 -0.41176 0.00000 0.00000 0.00011 0.00011 -0.41166 D34 -1.98409 0.00000 0.00000 0.00025 0.00025 -1.98384 D35 1.74408 0.00000 0.00000 -0.00020 -0.00020 1.74388 D36 -0.05608 -0.00001 0.00000 0.00011 0.00011 -0.05597 D37 -2.70491 0.00000 0.00000 -0.00005 -0.00005 -2.70496 D38 -1.67664 0.00000 0.00000 0.00001 0.00001 -1.67663 D39 -2.15546 0.00000 0.00000 -0.00010 -0.00010 -2.15555 D40 1.43441 -0.00001 0.00000 -0.00016 -0.00016 1.43425 D41 2.46269 0.00000 0.00000 -0.00010 -0.00010 2.46258 D42 1.98387 0.00000 0.00000 -0.00021 -0.00021 1.98366 D43 -3.09935 0.00000 0.00000 0.00005 0.00005 -3.09930 D44 -2.07108 0.00000 0.00000 0.00011 0.00011 -2.07097 D45 -2.54990 0.00000 0.00000 0.00001 0.00001 -2.54989 D46 2.72500 -0.00001 0.00000 -0.00001 -0.00001 2.72499 D47 -2.52991 0.00000 0.00000 0.00005 0.00005 -2.52987 D48 -3.00873 0.00000 0.00000 -0.00006 -0.00006 -3.00879 D49 2.41976 0.00000 0.00000 -0.00011 -0.00011 2.41965 D50 -2.41960 0.00000 0.00000 -0.00005 -0.00005 -2.41965 D51 -3.14139 0.00000 0.00000 -0.00021 -0.00021 -3.14159 D52 1.69760 0.00000 0.00000 0.00010 0.00010 1.69770 D53 3.14143 0.00000 0.00000 0.00016 0.00016 3.14159 D54 2.41964 0.00000 0.00000 0.00000 0.00000 2.41965 D55 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D56 -1.69768 0.00000 0.00000 -0.00003 -0.00003 -1.69770 D57 -2.41947 0.00000 0.00000 -0.00018 -0.00018 -2.41965 D58 -0.90280 -0.00001 0.00000 -0.00001 -0.00001 -0.90281 D59 2.70488 0.00000 0.00000 0.00009 0.00009 2.70496 D60 1.67658 0.00001 0.00000 0.00005 0.00005 1.67663 D61 2.15545 0.00001 0.00000 0.00010 0.00010 2.15555 D62 -1.43424 0.00000 0.00000 -0.00001 -0.00001 -1.43425 D63 -2.46253 0.00000 0.00000 -0.00005 -0.00005 -2.46258 D64 -1.98366 0.00000 0.00000 0.00000 0.00000 -1.98366 D65 3.09916 0.00000 0.00000 0.00015 0.00015 3.09930 D66 2.07087 0.00000 0.00000 0.00011 0.00011 2.07097 D67 2.54973 0.00001 0.00000 0.00016 0.00016 2.54989 D68 -2.72512 0.00000 0.00000 0.00013 0.00013 -2.72499 D69 2.52978 0.00000 0.00000 0.00009 0.00009 2.52987 D70 3.00865 0.00000 0.00000 0.00014 0.00014 3.00879 D71 -2.02929 -0.00001 0.00000 -0.00011 -0.00011 -2.02941 D72 2.54980 0.00000 0.00000 0.00009 0.00009 2.54989 D73 3.00866 0.00001 0.00000 0.00013 0.00013 3.00879 D74 2.15562 0.00000 0.00000 -0.00007 -0.00007 2.15555 D75 -1.98363 0.00000 0.00000 -0.00003 -0.00003 -1.98366 D76 3.09922 0.00001 0.00000 0.00009 0.00009 3.09930 D77 -2.72511 0.00001 0.00000 0.00013 0.00013 -2.72499 D78 2.70503 0.00000 0.00000 -0.00007 -0.00007 2.70496 D79 -1.43421 0.00001 0.00000 -0.00004 -0.00004 -1.43425 D80 2.07093 0.00000 0.00000 0.00004 0.00004 2.07097 D81 2.52979 0.00000 0.00000 0.00008 0.00008 2.52986 D82 1.67675 0.00000 0.00000 -0.00012 -0.00012 1.67663 D83 -2.46250 0.00000 0.00000 -0.00009 -0.00009 -2.46258 D84 -2.02925 -0.00001 0.00000 -0.00016 -0.00016 -2.02941 D85 -0.90257 -0.00001 0.00000 -0.00024 -0.00024 -0.90281 D86 0.41146 0.00000 0.00000 0.00019 0.00019 0.41166 D87 0.05575 0.00001 0.00000 0.00023 0.00023 0.05597 D88 1.17453 0.00000 0.00000 0.00028 0.00028 1.17482 D89 -1.61252 0.00000 0.00000 0.00022 0.00022 -1.61230 D90 2.33949 0.00000 0.00000 0.00004 0.00004 2.33952 D91 1.98377 0.00000 0.00000 0.00007 0.00007 1.98384 D92 3.10256 0.00000 0.00000 0.00013 0.00013 3.10268 D93 0.31550 0.00000 0.00000 0.00006 0.00006 0.31556 D94 -1.38855 0.00000 0.00000 0.00036 0.00036 -1.38819 D95 -1.74426 0.00001 0.00000 0.00039 0.00039 -1.74388 D96 -0.62548 0.00001 0.00000 0.00045 0.00045 -0.62503 D97 2.87065 0.00000 0.00000 0.00038 0.00038 2.87103 D98 -0.41171 0.00001 0.00000 0.00006 0.00006 -0.41166 D99 -2.33979 0.00001 0.00000 0.00027 0.00027 -2.33952 D100 1.38783 0.00001 0.00000 0.00037 0.00037 1.38819 D101 -0.05610 0.00001 0.00000 0.00013 0.00013 -0.05597 D102 -1.98418 0.00001 0.00000 0.00034 0.00034 -1.98384 D103 1.74344 0.00001 0.00000 0.00044 0.00044 1.74388 D104 -1.17468 0.00000 0.00000 -0.00014 -0.00014 -1.17482 D105 -3.10275 0.00000 0.00000 0.00007 0.00007 -3.10268 D106 0.62486 0.00000 0.00000 0.00017 0.00017 0.62503 D107 1.61237 0.00000 0.00000 -0.00007 -0.00007 1.61230 D108 -0.31571 0.00000 0.00000 0.00014 0.00014 -0.31556 D109 -2.87128 0.00000 0.00000 0.00024 0.00024 -2.87103 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-7.523575D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0742 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0205 -DE/DX = 0.0 ! ! R5 R(1,10) 2.677 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3924 -DE/DX = 0.0 ! ! R8 R(2,5) 1.3894 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6768 -DE/DX = 0.0 ! ! R11 R(2,10) 2.8792 -DE/DX = 0.0 ! ! R12 R(2,12) 2.777 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6768 -DE/DX = 0.0 ! ! R14 R(2,16) 2.7766 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R16 R(4,9) 2.3921 -DE/DX = 0.0 ! ! R17 R(4,10) 2.777 -DE/DX = 0.0 ! ! R18 R(5,7) 1.076 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6769 -DE/DX = 0.0 ! ! R21 R(5,13) 2.0205 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4574 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3919 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4574 -DE/DX = 0.0 ! ! R25 R(8,10) 2.7772 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R27 R(9,10) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,11) 1.076 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R30 R(10,13) 1.3893 -DE/DX = 0.0 ! ! R31 R(10,14) 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) 119.0064 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8829 -DE/DX = 0.0 ! ! A3 A(2,1,11) 127.326 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8136 -DE/DX = 0.0 ! ! A5 A(3,1,10) 131.0772 -DE/DX = 0.0 ! ! A6 A(3,1,11) 87.0881 -DE/DX = 0.0 ! ! A7 A(3,1,12) 85.5505 -DE/DX = 0.0 ! ! A8 A(4,1,11) 82.2433 -DE/DX = 0.0 ! ! A9 A(4,1,12) 122.6501 -DE/DX = 0.0 ! ! A10 A(10,1,11) 48.7954 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.2286 -DE/DX = 0.0 ! ! A12 A(11,1,12) 43.5878 -DE/DX = 0.0 ! ! A13 A(1,2,5) 120.5002 -DE/DX = 0.0 ! ! A14 A(1,2,6) 118.1976 -DE/DX = 0.0 ! ! A15 A(1,2,13) 96.2275 -DE/DX = 0.0 ! ! A16 A(1,2,16) 106.9485 -DE/DX = 0.0 ! ! A17 A(5,2,6) 118.1858 -DE/DX = 0.0 ! ! A18 A(5,2,9) 96.2221 -DE/DX = 0.0 ! ! A19 A(5,2,12) 106.9339 -DE/DX = 0.0 ! ! A20 A(6,2,9) 109.416 -DE/DX = 0.0 ! ! A21 A(6,2,10) 122.4742 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.8177 -DE/DX = 0.0 ! ! A23 A(6,2,13) 109.4052 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.8053 -DE/DX = 0.0 ! ! A25 A(9,2,13) 53.5649 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.4602 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.1375 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.1461 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.4472 -DE/DX = 0.0 ! ! A30 A(12,2,16) 54.811 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.9991 -DE/DX = 0.0 ! ! A32 A(2,5,8) 118.8662 -DE/DX = 0.0 ! ! A33 A(2,5,15) 127.3206 -DE/DX = 0.0 ! ! A34 A(7,5,8) 113.8207 -DE/DX = 0.0 ! ! A35 A(7,5,10) 131.081 -DE/DX = 0.0 ! ! A36 A(7,5,15) 87.0933 -DE/DX = 0.0 ! ! A37 A(7,5,16) 85.5431 -DE/DX = 0.0 ! ! A38 A(8,5,15) 82.2792 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6879 -DE/DX = 0.0 ! ! A40 A(10,5,15) 48.7914 -DE/DX = 0.0 ! ! A41 A(10,5,16) 49.2407 -DE/DX = 0.0 ! ! A42 A(15,5,16) 43.5871 -DE/DX = 0.0 ! ! A43 A(2,9,3) 48.7945 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.2365 -DE/DX = 0.0 ! ! A45 A(2,9,11) 131.071 -DE/DX = 0.0 ! ! A46 A(3,9,4) 43.5862 -DE/DX = 0.0 ! ! A47 A(3,9,10) 127.3329 -DE/DX = 0.0 ! ! A48 A(3,9,11) 87.082 -DE/DX = 0.0 ! ! A49 A(3,9,12) 82.2677 -DE/DX = 0.0 ! ! A50 A(4,9,11) 85.5369 -DE/DX = 0.0 ! ! A51 A(4,9,12) 122.6748 -DE/DX = 0.0 ! ! A52 A(10,9,11) 119.0064 -DE/DX = 0.0 ! ! A53 A(10,9,12) 118.865 -DE/DX = 0.0 ! ! A54 A(11,9,12) 113.8191 -DE/DX = 0.0 ! ! A55 A(1,10,5) 53.5619 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.4429 -DE/DX = 0.0 ! ! A57 A(1,10,13) 96.2182 -DE/DX = 0.0 ! ! A58 A(1,10,14) 109.422 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.1394 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.1378 -DE/DX = 0.0 ! ! A61 A(2,10,14) 122.487 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.4494 -DE/DX = 0.0 ! ! A63 A(4,10,8) 54.7994 -DE/DX = 0.0 ! ! A64 A(4,10,13) 106.9338 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.825 -DE/DX = 0.0 ! ! A66 A(5,10,9) 96.2186 -DE/DX = 0.0 ! ! A67 A(5,10,14) 109.4179 -DE/DX = 0.0 ! ! A68 A(8,10,9) 106.9238 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.8208 -DE/DX = 0.0 ! ! A70 A(9,10,13) 120.4986 -DE/DX = 0.0 ! ! A71 A(9,10,14) 118.1908 -DE/DX = 0.0 ! ! A72 A(13,10,14) 118.1931 -DE/DX = 0.0 ! ! A73 A(2,13,7) 48.7953 -DE/DX = 0.0 ! ! A74 A(2,13,8) 49.2314 -DE/DX = 0.0 ! ! A75 A(2,13,15) 131.0855 -DE/DX = 0.0 ! ! A76 A(7,13,8) 43.5854 -DE/DX = 0.0 ! ! A77 A(7,13,10) 127.3272 -DE/DX = 0.0 ! ! A78 A(7,13,15) 87.0941 -DE/DX = 0.0 ! ! A79 A(7,13,16) 82.2336 -DE/DX = 0.0 ! ! A80 A(8,13,15) 85.5561 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6381 -DE/DX = 0.0 ! ! A82 A(10,13,15) 118.996 -DE/DX = 0.0 ! ! A83 A(10,13,16) 118.8949 -DE/DX = 0.0 ! ! A84 A(15,13,16) 113.8136 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.7796 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 18.0913 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 134.0503 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) 113.6741 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -35.7999 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 164.5118 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) -79.5292 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) -99.9054 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) 67.3086 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) -92.3797 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) 23.5793 -DE/DX = 0.0 ! ! D12 D(11,1,2,16) 3.2031 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) -146.1009 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) -172.395 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -123.5038 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 113.6536 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) -177.5864 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) 156.1194 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) -154.9894 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) 82.168 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) -118.6649 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) -144.9591 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) -96.0679 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 141.0895 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) -177.7858 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) 35.8226 -DE/DX = 0.0 ! ! D27 D(1,2,5,15) -67.319 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) -18.0951 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) -164.4867 -DE/DX = 0.0 ! ! D30 D(6,2,5,15) 92.3717 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) -134.0591 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) 79.5493 -DE/DX = 0.0 ! ! D33 D(9,2,5,15) -23.5923 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) -113.6801 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) 99.9282 -DE/DX = 0.0 ! ! D36 D(12,2,5,15) -3.2134 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) -154.9801 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) -96.0643 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -123.4986 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 82.1858 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) 141.1015 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.6672 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) -177.5799 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) -118.6642 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0985 -DE/DX = 0.0 ! ! D46 D(16,2,9,3) 156.1309 -DE/DX = 0.0 ! ! D47 D(16,2,9,4) -144.9533 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) -172.3876 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) 138.6419 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) -138.6326 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) -179.9881 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 97.2655 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) 179.9909 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.6354 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) 180.0048 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -97.2697 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -138.6253 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) -51.7269 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) 154.978 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) 96.0612 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) 123.4983 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) -82.1758 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) -141.0926 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) -113.6555 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) 177.5687 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) 118.6519 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) 146.089 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) -156.1376 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) 144.9456 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) 172.3827 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) -116.2698 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) 146.0929 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) 172.3834 -DE/DX = 0.0 ! ! D74 D(7,5,10,9) 123.5079 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) -113.6534 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) 177.572 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) -156.1375 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) 154.987 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) -82.1743 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) 118.6557 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) 144.9462 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) 96.0707 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) -141.0906 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) -116.2675 -DE/DX = 0.0 ! ! D85 D(5,8,10,13) -51.7136 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) 23.5751 -DE/DX = 0.0 ! ! D87 D(3,9,10,8) 3.194 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) 67.2957 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) -92.3907 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) 134.0428 -DE/DX = 0.0 ! ! D91 D(11,9,10,8) 113.6617 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.7634 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 18.077 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) -79.5579 -DE/DX = 0.0 ! ! D95 D(12,9,10,8) -99.9389 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -35.8372 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 164.4764 -DE/DX = 0.0 ! ! D98 D(1,10,13,7) -23.5895 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) -134.0601 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) 79.5165 -DE/DX = 0.0 ! ! D101 D(4,10,13,7) -3.2143 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) -113.6849 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) 99.8917 -DE/DX = 0.0 ! ! D104 D(9,10,13,7) -67.304 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) -177.7746 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 35.802 -DE/DX = 0.0 ! ! D107 D(14,10,13,7) 92.3819 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -18.0887 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) -164.5121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-275|Freq|RHF|3-21G|C6H10|XT810|31-Oct-2012|0||#N Geom=Al lCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair TS Guess|| 0,1|C,2.0082713291,2.5816382781,0.606426698|C,2.8259728904,2.010211106 2,-0.3604097717|H,1.9485516344,2.1218339633,1.577345469|H,1.8945658652 ,3.6496727974,0.6245772509|C,2.8911032075,2.5513644169,-1.6383796014|H ,3.1370440176,0.9893276058,-0.2243969672|H,3.5046025664,2.0683764184,- 2.3787415152|H,2.8303872824,3.6177128367,-1.7537620895|C,0.1654931745, 2.1702686676,-0.1128201669|C,0.2304962158,2.7111955545,-1.3908444207|H ,-0.4477926228,2.6533604355,0.6276546589|H,0.2262119317,1.1039605668,0 .0027051332|C,1.0483702726,2.1397327079,-2.3575972811|H,-0.0807184506, 3.7319966216,-1.5271144011|H,1.1079415297,2.5995488177,-3.3285323652|H 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THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 31 10:29:38 2012.