Entering Link 1 = C:\G09W\l1.exe PID= 2812. 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 23-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\chair boat\chair_guess_freezeoptimi sation.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ chair_guess_freezeoptimisation ------------------------------ 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 The following ModRedundant input section has been read: B 1 9 F B 5 13 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.074 estimate D2E/DX2 ! ! R4 R(1,9) 2.1949 Frozen ! ! R5 R(1,10) 2.8022 estimate D2E/DX2 ! ! R6 R(1,11) 2.3345 estimate D2E/DX2 ! ! R7 R(1,12) 2.3666 estimate D2E/DX2 ! ! R8 R(2,5) 1.3885 estimate D2E/DX2 ! ! R9 R(2,6) 1.0756 estimate D2E/DX2 ! ! R10 R(2,9) 2.4741 estimate D2E/DX2 ! ! R11 R(2,10) 2.6498 estimate D2E/DX2 ! ! R12 R(2,12) 2.3731 estimate D2E/DX2 ! ! R13 R(2,13) 2.825 estimate D2E/DX2 ! ! R14 R(2,16) 2.7539 estimate D2E/DX2 ! ! R15 R(3,9) 2.6206 estimate D2E/DX2 ! ! R16 R(4,9) 2.3599 estimate D2E/DX2 ! ! R17 R(4,10) 2.7075 estimate D2E/DX2 ! ! R18 R(5,7) 1.0722 estimate D2E/DX2 ! ! R19 R(5,8) 1.074 estimate D2E/DX2 ! ! R20 R(5,10) 2.4702 estimate D2E/DX2 ! ! R21 R(5,13) 2.2021 Frozen ! ! R22 R(5,15) 2.6232 estimate D2E/DX2 ! ! R23 R(5,16) 2.3789 estimate D2E/DX2 ! ! R24 R(7,13) 2.364 estimate D2E/DX2 ! ! R25 R(8,10) 2.3437 estimate D2E/DX2 ! ! R26 R(8,13) 2.3339 estimate D2E/DX2 ! ! R27 R(9,10) 1.3885 estimate D2E/DX2 ! ! R28 R(9,11) 1.0722 estimate D2E/DX2 ! ! R29 R(9,12) 1.074 estimate D2E/DX2 ! ! R30 R(10,13) 1.3885 estimate D2E/DX2 ! ! R31 R(10,14) 1.0756 estimate D2E/DX2 ! ! R32 R(13,15) 1.0722 estimate D2E/DX2 ! ! R33 R(13,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.4197 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1212 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.2589 estimate D2E/DX2 ! ! A4 A(3,1,4) 117.4591 estimate D2E/DX2 ! ! A5 A(3,1,10) 130.1591 estimate D2E/DX2 ! ! A6 A(3,1,11) 87.4468 estimate D2E/DX2 ! ! A7 A(3,1,12) 85.8822 estimate D2E/DX2 ! ! A8 A(4,1,11) 70.5899 estimate D2E/DX2 ! ! A9 A(4,1,12) 111.8519 estimate D2E/DX2 ! ! A10 A(10,1,11) 48.4833 estimate D2E/DX2 ! ! A11 A(10,1,12) 48.2602 estimate D2E/DX2 ! ! A12 A(11,1,12) 45.9284 estimate D2E/DX2 ! ! A13 A(1,2,5) 124.3054 estimate D2E/DX2 ! ! A14 A(1,2,6) 117.8473 estimate D2E/DX2 ! ! A15 A(1,2,13) 110.5859 estimate D2E/DX2 ! ! A16 A(1,2,16) 124.4886 estimate D2E/DX2 ! ! A17 A(5,2,6) 117.8473 estimate D2E/DX2 ! ! A18 A(5,2,9) 98.4383 estimate D2E/DX2 ! ! A19 A(5,2,12) 112.4644 estimate D2E/DX2 ! ! A20 A(6,2,9) 110.2656 estimate D2E/DX2 ! ! A21 A(6,2,10) 125.0128 estimate D2E/DX2 ! ! A22 A(6,2,12) 84.787 estimate D2E/DX2 ! ! A23 A(6,2,13) 108.2977 estimate D2E/DX2 ! ! A24 A(6,2,16) 86.1657 estimate D2E/DX2 ! ! A25 A(9,2,13) 54.7265 estimate D2E/DX2 ! ! A26 A(9,2,16) 62.8364 estimate D2E/DX2 ! ! A27 A(10,2,12) 50.321 estimate D2E/DX2 ! ! A28 A(10,2,16) 46.8448 estimate D2E/DX2 ! ! A29 A(12,2,13) 62.8027 estimate D2E/DX2 ! ! A30 A(12,2,16) 59.8306 estimate D2E/DX2 ! ! A31 A(2,5,7) 121.4197 estimate D2E/DX2 ! ! A32 A(2,5,8) 121.1212 estimate D2E/DX2 ! ! A33 A(2,5,15) 124.969 estimate D2E/DX2 ! ! A34 A(7,5,8) 117.4591 estimate D2E/DX2 ! ! A35 A(7,5,10) 118.9166 estimate D2E/DX2 ! ! A36 A(7,5,15) 74.7036 estimate D2E/DX2 ! ! A37 A(7,5,16) 70.2838 estimate D2E/DX2 ! ! A38 A(8,5,15) 70.6525 estimate D2E/DX2 ! ! A39 A(8,5,16) 109.8135 estimate D2E/DX2 ! ! A40 A(10,5,15) 49.8688 estimate D2E/DX2 ! ! A41 A(10,5,16) 52.6014 estimate D2E/DX2 ! ! A42 A(15,5,16) 42.6794 estimate D2E/DX2 ! ! A43 A(2,9,3) 49.8646 estimate D2E/DX2 ! ! A44 A(2,9,4) 52.7559 estimate D2E/DX2 ! ! A45 A(2,9,11) 117.5989 estimate D2E/DX2 ! ! A46 A(3,9,4) 42.826 estimate D2E/DX2 ! ! A47 A(3,9,10) 124.1174 estimate D2E/DX2 ! ! A48 A(3,9,11) 73.0291 estimate D2E/DX2 ! ! A49 A(3,9,12) 73.1178 estimate D2E/DX2 ! ! A50 A(4,9,11) 69.3869 estimate D2E/DX2 ! ! A51 A(4,9,12) 112.3068 estimate D2E/DX2 ! ! A52 A(10,9,11) 121.4197 estimate D2E/DX2 ! ! A53 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A54 A(11,9,12) 117.4591 estimate D2E/DX2 ! ! A55 A(1,10,5) 55.0802 estimate D2E/DX2 ! ! A56 A(1,10,8) 63.4988 estimate D2E/DX2 ! ! A57 A(1,10,13) 111.7766 estimate D2E/DX2 ! ! A58 A(1,10,14) 106.5891 estimate D2E/DX2 ! ! A59 A(2,10,4) 47.3096 estimate D2E/DX2 ! ! A60 A(2,10,8) 50.5557 estimate D2E/DX2 ! ! A61 A(2,10,14) 123.5219 estimate D2E/DX2 ! ! A62 A(4,10,5) 63.5957 estimate D2E/DX2 ! ! A63 A(4,10,8) 60.877 estimate D2E/DX2 ! ! A64 A(4,10,13) 125.7862 estimate D2E/DX2 ! ! A65 A(4,10,14) 84.2229 estimate D2E/DX2 ! ! A66 A(5,10,9) 98.615 estimate D2E/DX2 ! ! A67 A(5,10,14) 109.6311 estimate D2E/DX2 ! ! A68 A(8,10,9) 113.5427 estimate D2E/DX2 ! ! A69 A(8,10,14) 84.0931 estimate D2E/DX2 ! ! A70 A(9,10,13) 124.3054 estimate D2E/DX2 ! ! A71 A(9,10,14) 117.8473 estimate D2E/DX2 ! ! A72 A(13,10,14) 117.8473 estimate D2E/DX2 ! ! A73 A(2,13,7) 47.989 estimate D2E/DX2 ! ! A74 A(2,13,8) 48.1099 estimate D2E/DX2 ! ! A75 A(2,13,15) 129.5057 estimate D2E/DX2 ! ! A76 A(7,13,8) 45.9627 estimate D2E/DX2 ! ! A77 A(7,13,10) 110.4719 estimate D2E/DX2 ! ! A78 A(7,13,15) 87.8338 estimate D2E/DX2 ! ! A79 A(7,13,16) 70.9888 estimate D2E/DX2 ! ! A80 A(8,13,15) 85.0856 estimate D2E/DX2 ! ! A81 A(8,13,16) 112.8233 estimate D2E/DX2 ! ! A82 A(10,13,15) 121.4197 estimate D2E/DX2 ! ! A83 A(10,13,16) 121.1212 estimate D2E/DX2 ! ! A84 A(15,13,16) 117.4591 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 125.2902 estimate D2E/DX2 ! ! D4 D(3,1,2,16) 105.7343 estimate D2E/DX2 ! ! D5 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D6 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(4,1,2,13) -54.7098 estimate D2E/DX2 ! ! D8 D(4,1,2,16) -74.2658 estimate D2E/DX2 ! ! D9 D(11,1,2,5) 79.5339 estimate D2E/DX2 ! ! D10 D(11,1,2,6) -100.4661 estimate D2E/DX2 ! ! D11 D(11,1,2,13) 24.8241 estimate D2E/DX2 ! ! D12 D(11,1,2,16) 5.2682 estimate D2E/DX2 ! ! D13 D(3,1,10,5) -141.7351 estimate D2E/DX2 ! ! D14 D(3,1,10,8) -169.9946 estimate D2E/DX2 ! ! D15 D(3,1,10,13) -114.3367 estimate D2E/DX2 ! ! D16 D(3,1,10,14) 115.5821 estimate D2E/DX2 ! ! D17 D(11,1,10,5) -176.1618 estimate D2E/DX2 ! ! D18 D(11,1,10,8) 155.5787 estimate D2E/DX2 ! ! D19 D(11,1,10,13) -148.7634 estimate D2E/DX2 ! ! D20 D(11,1,10,14) 81.1554 estimate D2E/DX2 ! ! D21 D(12,1,10,5) -113.2336 estimate D2E/DX2 ! ! D22 D(12,1,10,8) -141.4932 estimate D2E/DX2 ! ! D23 D(12,1,10,13) -85.8353 estimate D2E/DX2 ! ! D24 D(12,1,10,14) 144.0835 estimate D2E/DX2 ! ! D25 D(1,2,5,7) 180.0 estimate D2E/DX2 ! ! D26 D(1,2,5,8) 0.0 estimate D2E/DX2 ! ! D27 D(1,2,5,15) -87.1342 estimate D2E/DX2 ! ! D28 D(6,2,5,7) 0.0 estimate D2E/DX2 ! ! D29 D(6,2,5,8) -180.0 estimate D2E/DX2 ! ! D30 D(6,2,5,15) 92.8658 estimate D2E/DX2 ! ! D31 D(9,2,5,7) -118.3202 estimate D2E/DX2 ! ! D32 D(9,2,5,8) 61.6798 estimate D2E/DX2 ! ! D33 D(9,2,5,15) -25.4544 estimate D2E/DX2 ! ! D34 D(12,2,5,7) -96.1565 estimate D2E/DX2 ! ! D35 D(12,2,5,8) 83.8435 estimate D2E/DX2 ! ! D36 D(12,2,5,15) -3.2908 estimate D2E/DX2 ! ! D37 D(5,2,9,3) -151.2973 estimate D2E/DX2 ! ! D38 D(5,2,9,4) -95.6357 estimate D2E/DX2 ! ! D39 D(5,2,9,11) -121.9388 estimate D2E/DX2 ! ! D40 D(6,2,9,3) 84.7736 estimate D2E/DX2 ! ! D41 D(6,2,9,4) 140.4352 estimate D2E/DX2 ! ! D42 D(6,2,9,11) 114.1321 estimate D2E/DX2 ! ! D43 D(13,2,9,3) -176.6713 estimate D2E/DX2 ! ! D44 D(13,2,9,4) -121.0097 estimate D2E/DX2 ! ! D45 D(13,2,9,11) -147.3128 estimate D2E/DX2 ! ! D46 D(16,2,9,3) 159.1342 estimate D2E/DX2 ! ! D47 D(16,2,9,4) -145.2042 estimate D2E/DX2 ! ! D48 D(16,2,9,11) -171.5073 estimate D2E/DX2 ! ! D49 D(6,2,10,4) 140.2864 estimate D2E/DX2 ! ! D50 D(6,2,10,8) -135.3663 estimate D2E/DX2 ! ! D51 D(6,2,10,14) 179.4504 estimate D2E/DX2 ! ! D52 D(12,2,10,4) 96.7808 estimate D2E/DX2 ! ! D53 D(12,2,10,8) -178.8719 estimate D2E/DX2 ! ! D54 D(12,2,10,14) 135.9448 estimate D2E/DX2 ! ! D55 D(16,2,10,4) -179.9545 estimate D2E/DX2 ! ! D56 D(16,2,10,8) -95.6072 estimate D2E/DX2 ! ! D57 D(16,2,10,14) -140.7905 estimate D2E/DX2 ! ! D58 D(9,2,12,1) -60.5491 estimate D2E/DX2 ! ! D59 D(1,2,13,7) 149.4748 estimate D2E/DX2 ! ! D60 D(1,2,13,8) 86.1425 estimate D2E/DX2 ! ! D61 D(1,2,13,15) 113.4349 estimate D2E/DX2 ! ! D62 D(6,2,13,7) -80.0024 estimate D2E/DX2 ! ! D63 D(6,2,13,8) -143.3346 estimate D2E/DX2 ! ! D64 D(6,2,13,15) -116.0423 estimate D2E/DX2 ! ! D65 D(9,2,13,7) 177.7017 estimate D2E/DX2 ! ! D66 D(9,2,13,8) 114.3695 estimate D2E/DX2 ! ! D67 D(9,2,13,15) 141.6618 estimate D2E/DX2 ! ! D68 D(12,2,13,7) -153.8903 estimate D2E/DX2 ! ! D69 D(12,2,13,8) 142.7774 estimate D2E/DX2 ! ! D70 D(12,2,13,15) 170.0697 estimate D2E/DX2 ! ! D71 D(1,4,9,10) -116.7688 estimate D2E/DX2 ! ! D72 D(7,5,10,1) 147.2675 estimate D2E/DX2 ! ! D73 D(7,5,10,4) 171.4407 estimate D2E/DX2 ! ! D74 D(7,5,10,9) 120.4431 estimate D2E/DX2 ! ! D75 D(7,5,10,14) -115.8019 estimate D2E/DX2 ! ! D76 D(15,5,10,1) 177.9646 estimate D2E/DX2 ! ! D77 D(15,5,10,4) -157.8622 estimate D2E/DX2 ! ! D78 D(15,5,10,9) 151.1402 estimate D2E/DX2 ! ! D79 D(15,5,10,14) -85.1048 estimate D2E/DX2 ! ! D80 D(16,5,10,1) 122.4256 estimate D2E/DX2 ! ! D81 D(16,5,10,4) 146.5987 estimate D2E/DX2 ! ! D82 D(16,5,10,9) 95.6011 estimate D2E/DX2 ! ! D83 D(16,5,10,14) -140.6438 estimate D2E/DX2 ! ! D84 D(13,5,16,2) -115.9811 estimate D2E/DX2 ! ! D85 D(5,8,10,13) -62.5018 estimate D2E/DX2 ! ! D86 D(3,9,10,5) 27.6263 estimate D2E/DX2 ! ! D87 D(3,9,10,8) 5.8834 estimate D2E/DX2 ! ! D88 D(3,9,10,13) 89.9588 estimate D2E/DX2 ! ! D89 D(3,9,10,14) -90.0412 estimate D2E/DX2 ! ! D90 D(11,9,10,5) 117.6675 estimate D2E/DX2 ! ! D91 D(11,9,10,8) 95.9246 estimate D2E/DX2 ! ! D92 D(11,9,10,13) -180.0 estimate D2E/DX2 ! ! D93 D(11,9,10,14) 0.0 estimate D2E/DX2 ! ! D94 D(12,9,10,5) -62.3325 estimate D2E/DX2 ! ! D95 D(12,9,10,8) -84.0754 estimate D2E/DX2 ! ! D96 D(12,9,10,13) 0.0 estimate D2E/DX2 ! ! D97 D(12,9,10,14) 180.0 estimate D2E/DX2 ! ! D98 D(1,10,13,7) -23.5555 estimate D2E/DX2 ! ! D99 D(1,10,13,15) -123.9705 estimate D2E/DX2 ! ! D100 D(1,10,13,16) 56.0295 estimate D2E/DX2 ! ! D101 D(4,10,13,7) -3.5003 estimate D2E/DX2 ! ! D102 D(4,10,13,15) -103.9153 estimate D2E/DX2 ! ! D103 D(4,10,13,16) 76.0847 estimate D2E/DX2 ! ! D104 D(9,10,13,7) -79.585 estimate D2E/DX2 ! ! D105 D(9,10,13,15) 180.0 estimate D2E/DX2 ! ! D106 D(9,10,13,16) 0.0 estimate D2E/DX2 ! ! D107 D(14,10,13,7) 100.415 estimate D2E/DX2 ! ! D108 D(14,10,13,15) 0.0 estimate D2E/DX2 ! ! D109 D(14,10,13,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. 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 ********************************************************************** 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 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 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 -0.024257904 -0.013569270 -0.039168526 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 -0.010445771 11 1 -0.015039889 -0.005312567 -0.004892669 12 1 -0.019938683 -0.001627148 -0.004855751 13 6 0.022929914 0.012083827 0.040098849 14 1 0.001075617 0.000572558 -0.000174422 15 1 -0.002616555 -0.000973558 -0.000709549 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 local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 38787 IAlg= 4 N= 226 NDim= 226 NE2= 140355 trying DSYEV. Eigenvalues --- 0.01963 0.02014 0.02465 0.02768 0.03399 Eigenvalues --- 0.03780 0.03821 0.04157 0.04206 0.04263 Eigenvalues --- 0.04531 0.04742 0.04860 0.05197 0.05274 Eigenvalues --- 0.05762 0.05958 0.06033 0.06526 0.06553 Eigenvalues --- 0.06866 0.08229 0.08573 0.09283 0.09907 Eigenvalues --- 0.10194 0.25461 0.25860 0.26535 0.26980 Eigenvalues --- 0.27423 0.28482 0.30008 0.30214 0.30938 Eigenvalues --- 0.31308 0.32465 0.32541 0.36526 0.36526 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.49839783D-02 EMin= 1.96313721D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.01488186 RMS(Int)= 0.00031047 Iteration 2 RMS(Cart)= 0.00014223 RMS(Int)= 0.00023404 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023404 Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00003539 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00003811 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00004360 Iteration 4 RMS(Cart)= 0.00000438 RMS(Int)= 0.00004944 Iteration 5 RMS(Cart)= 0.00000351 RMS(Int)= 0.00005476 Iteration 6 RMS(Cart)= 0.00000281 RMS(Int)= 0.00005931 Iteration 7 RMS(Cart)= 0.00000225 RMS(Int)= 0.00006311 Iteration 8 RMS(Cart)= 0.00000180 RMS(Int)= 0.00006622 Iteration 9 RMS(Cart)= 0.00000144 RMS(Int)= 0.00006876 Iteration 10 RMS(Cart)= 0.00000115 RMS(Int)= 0.00007082 Iteration 11 RMS(Cart)= 0.00000092 RMS(Int)= 0.00007249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.01056 0.00000 -0.01583 -0.01526 2.60872 R2 2.02621 0.00066 0.00000 0.00237 0.00250 2.02871 R3 2.02953 -0.00264 0.00000 -0.00217 -0.00184 2.02769 R4 4.14778 -0.00004 0.00000 0.00000 0.00004 4.14782 R5 5.29537 -0.00783 0.00000 -0.02546 -0.02561 5.26976 R6 4.41163 0.00754 0.00000 0.06011 0.05999 4.47162 R7 4.47226 0.00025 0.00000 0.02383 0.02384 4.49610 R8 2.62398 -0.01082 0.00000 -0.02089 -0.02090 2.60308 R9 2.03267 0.00020 0.00000 0.00033 0.00033 2.03301 R10 4.67538 0.00789 0.00000 0.09201 0.09158 4.76696 R11 5.00731 0.00837 0.00000 0.07271 0.07263 5.07994 R12 4.48452 0.01002 0.00000 0.12625 0.12591 4.61043 R13 5.33852 -0.00838 0.00000 -0.02842 -0.02856 5.30997 R14 5.20417 -0.00177 0.00000 0.01464 0.01437 5.21853 R15 4.95214 -0.00055 0.00000 -0.00249 -0.00273 4.94942 R16 4.45951 0.00273 0.00000 0.03241 0.03185 4.49136 R17 5.11648 -0.00103 0.00000 0.01982 0.01955 5.13603 R18 2.02621 -0.00293 0.00000 -0.00488 -0.00485 2.02137 R19 2.02953 -0.00363 0.00000 -0.00665 -0.00687 2.02266 R20 4.66799 0.00787 0.00000 0.09258 0.09213 4.76012 R21 4.16135 0.00022 0.00000 0.00000 0.00004 4.16139 R22 4.95710 -0.00053 0.00000 -0.00334 -0.00357 4.95353 R23 4.49556 0.00280 0.00000 0.03067 0.03012 4.52568 R24 4.46739 0.00726 0.00000 0.05616 0.05608 4.52347 R25 4.42892 0.01068 0.00000 0.13219 0.13182 4.56073 R26 4.41036 0.00109 0.00000 0.02973 0.02974 4.44011 R27 2.62398 -0.01047 0.00000 -0.02032 -0.02034 2.60364 R28 2.02621 -0.00302 0.00000 -0.00512 -0.00506 2.02115 R29 2.02953 -0.00325 0.00000 -0.00614 -0.00636 2.02317 R30 2.62398 -0.01174 0.00000 -0.01843 -0.01786 2.60612 R31 2.03267 0.00027 0.00000 0.00045 0.00045 2.03312 R32 2.02621 0.00057 0.00000 0.00244 0.00256 2.02877 R33 2.02953 -0.00257 0.00000 -0.00242 -0.00210 2.02743 A1 2.11917 -0.00214 0.00000 -0.00312 -0.00358 2.11559 A2 2.11396 0.00528 0.00000 0.01832 0.01741 2.13137 A3 1.94183 0.00422 0.00000 0.03656 0.03664 1.97848 A4 2.05005 -0.00315 0.00000 -0.01520 -0.01570 2.03435 A5 2.27170 -0.00186 0.00000 -0.00330 -0.00350 2.26821 A6 1.52624 -0.00002 0.00000 -0.00127 -0.00132 1.52492 A7 1.49893 -0.00037 0.00000 -0.00229 -0.00231 1.49662 A8 1.23203 0.00160 0.00000 0.01683 0.01648 1.24851 A9 1.95218 0.00100 0.00000 0.01305 0.01256 1.96474 A10 0.84619 -0.00232 0.00000 -0.00468 -0.00483 0.84136 A11 0.84230 -0.00141 0.00000 -0.00233 -0.00247 0.83983 A12 0.80160 -0.00219 0.00000 -0.01147 -0.01155 0.79006 A13 2.16954 -0.00296 0.00000 -0.00363 -0.00397 2.16557 A14 2.05682 0.00207 0.00000 0.00262 0.00236 2.05918 A15 1.93009 -0.00661 0.00000 -0.03746 -0.03779 1.89230 A16 2.17274 -0.00633 0.00000 -0.04151 -0.04157 2.13116 A17 2.05682 0.00089 0.00000 0.00101 0.00097 2.05779 A18 1.71807 -0.00232 0.00000 -0.00052 -0.00047 1.71760 A19 1.96287 -0.00297 0.00000 -0.00796 -0.00779 1.95508 A20 1.92450 0.00026 0.00000 -0.00366 -0.00370 1.92080 A21 2.18188 -0.00103 0.00000 -0.00835 -0.00839 2.17349 A22 1.47981 0.00183 0.00000 0.00775 0.00751 1.48732 A23 1.89015 0.00069 0.00000 0.00312 0.00307 1.89322 A24 1.50388 0.00075 0.00000 0.00257 0.00254 1.50642 A25 0.95516 -0.00478 0.00000 -0.01230 -0.01237 0.94279 A26 1.09670 -0.00422 0.00000 -0.01336 -0.01323 1.08347 A27 0.87827 -0.00427 0.00000 -0.02292 -0.02251 0.85576 A28 0.81760 -0.00190 0.00000 -0.00654 -0.00660 0.81100 A29 1.09611 -0.00509 0.00000 -0.01615 -0.01611 1.08000 A30 1.04424 -0.00432 0.00000 -0.01419 -0.01399 1.03025 A31 2.11917 -0.00102 0.00000 0.00025 0.00007 2.11924 A32 2.11396 0.00167 0.00000 0.00511 0.00489 2.11885 A33 2.18112 -0.00055 0.00000 -0.00639 -0.00644 2.17468 A34 2.05005 -0.00065 0.00000 -0.00535 -0.00593 2.04412 A35 2.07549 0.00068 0.00000 0.01612 0.01621 2.09169 A36 1.30382 0.00376 0.00000 0.02600 0.02617 1.33000 A37 1.22668 0.00347 0.00000 0.02783 0.02778 1.25447 A38 1.23312 0.00055 0.00000 0.01254 0.01273 1.24584 A39 1.91661 0.00002 0.00000 0.01230 0.01239 1.92900 A40 0.87037 -0.00349 0.00000 -0.01162 -0.01162 0.85876 A41 0.91807 -0.00282 0.00000 -0.01339 -0.01328 0.90479 A42 0.74490 -0.00128 0.00000 -0.00489 -0.00490 0.73999 A43 0.87030 -0.00322 0.00000 -0.01107 -0.01107 0.85924 A44 0.92076 -0.00263 0.00000 -0.01305 -0.01295 0.90782 A45 2.05249 0.00116 0.00000 0.01844 0.01852 2.07101 A46 0.74746 -0.00124 0.00000 -0.00516 -0.00517 0.74228 A47 2.16626 -0.00031 0.00000 -0.00525 -0.00530 2.16095 A48 1.27460 0.00393 0.00000 0.02778 0.02794 1.30254 A49 1.27615 0.00033 0.00000 0.01050 0.01066 1.28681 A50 1.21103 0.00371 0.00000 0.02915 0.02912 1.24015 A51 1.96012 -0.00027 0.00000 0.00954 0.00962 1.96974 A52 2.11917 -0.00079 0.00000 0.00091 0.00071 2.11988 A53 2.11396 0.00143 0.00000 0.00390 0.00368 2.11764 A54 2.05005 -0.00064 0.00000 -0.00481 -0.00536 2.04469 A55 0.96133 -0.00478 0.00000 -0.01263 -0.01268 0.94865 A56 1.10826 -0.00524 0.00000 -0.01683 -0.01675 1.09151 A57 1.95087 -0.00648 0.00000 -0.03846 -0.03878 1.91209 A58 1.86033 0.00073 0.00000 0.00373 0.00367 1.86400 A59 0.82571 -0.00184 0.00000 -0.00679 -0.00685 0.81886 A60 0.88236 -0.00444 0.00000 -0.02338 -0.02295 0.85941 A61 2.15586 -0.00091 0.00000 -0.00779 -0.00782 2.14804 A62 1.10995 -0.00434 0.00000 -0.01413 -0.01398 1.09597 A63 1.06250 -0.00453 0.00000 -0.01525 -0.01501 1.04749 A64 2.19538 -0.00627 0.00000 -0.04252 -0.04259 2.15279 A65 1.46997 0.00082 0.00000 0.00319 0.00317 1.47313 A66 1.72116 -0.00241 0.00000 -0.00089 -0.00083 1.72032 A67 1.91342 0.00020 0.00000 -0.00381 -0.00384 1.90959 A68 1.98169 -0.00332 0.00000 -0.00937 -0.00916 1.97253 A69 1.46770 0.00187 0.00000 0.00774 0.00752 1.47522 A70 2.16954 -0.00278 0.00000 -0.00353 -0.00387 2.16567 A71 2.05682 0.00079 0.00000 0.00077 0.00070 2.05752 A72 2.05682 0.00199 0.00000 0.00276 0.00250 2.05933 A73 0.83757 -0.00233 0.00000 -0.00428 -0.00443 0.83313 A74 0.83968 -0.00144 0.00000 -0.00189 -0.00205 0.83763 A75 2.26030 -0.00192 0.00000 -0.00344 -0.00363 2.25667 A76 0.80220 -0.00236 0.00000 -0.01209 -0.01215 0.79005 A77 1.92810 0.00434 0.00000 0.03735 0.03747 1.96557 A78 1.53299 -0.00011 0.00000 -0.00193 -0.00198 1.53101 A79 1.23899 0.00150 0.00000 0.01642 0.01604 1.25503 A80 1.48502 -0.00045 0.00000 -0.00313 -0.00312 1.48190 A81 1.96914 0.00070 0.00000 0.01157 0.01105 1.98019 A82 2.11917 -0.00219 0.00000 -0.00357 -0.00405 2.11512 A83 2.11396 0.00543 0.00000 0.01820 0.01734 2.13130 A84 2.05005 -0.00324 0.00000 -0.01462 -0.01512 2.03493 D1 -3.14159 -0.00017 0.00000 0.00253 0.00244 -3.13915 D2 0.00000 0.00430 0.00000 0.04164 0.04168 0.04168 D3 2.18673 0.00097 0.00000 0.01401 0.01431 2.20103 D4 1.84541 0.00246 0.00000 0.01675 0.01704 1.86245 D5 0.00000 -0.00770 0.00000 -0.06486 -0.06560 -0.06560 D6 3.14159 -0.00323 0.00000 -0.02575 -0.02636 3.11523 D7 -0.95487 -0.00656 0.00000 -0.05338 -0.05373 -1.00860 D8 -1.29618 -0.00507 0.00000 -0.05064 -0.05100 -1.34718 D9 1.38813 -0.00199 0.00000 -0.01960 -0.01961 1.36852 D10 -1.75346 0.00248 0.00000 0.01951 0.01963 -1.73383 D11 0.43326 -0.00085 0.00000 -0.00812 -0.00774 0.42552 D12 0.09195 0.00064 0.00000 -0.00538 -0.00501 0.08694 D13 -2.47374 -0.00148 0.00000 -0.01141 -0.01151 -2.48525 D14 -2.96697 -0.00109 0.00000 -0.00290 -0.00318 -2.97015 D15 -1.99555 -0.00210 0.00000 -0.02388 -0.02366 -2.01921 D16 2.01729 -0.00055 0.00000 -0.00244 -0.00244 2.01485 D17 -3.07460 -0.00016 0.00000 -0.00369 -0.00372 -3.07832 D18 2.71536 0.00023 0.00000 0.00481 0.00460 2.71997 D19 -2.59641 -0.00078 0.00000 -0.01617 -0.01587 -2.61228 D20 1.41643 0.00077 0.00000 0.00527 0.00535 1.42178 D21 -1.97630 -0.00129 0.00000 -0.01643 -0.01644 -1.99274 D22 -2.46952 -0.00089 0.00000 -0.00793 -0.00812 -2.47764 D23 -1.49811 -0.00191 0.00000 -0.02890 -0.02860 -1.52670 D24 2.51473 -0.00036 0.00000 -0.00746 -0.00738 2.50736 D25 3.14159 0.00133 0.00000 0.01461 0.01462 -3.12697 D26 0.00000 0.00697 0.00000 0.06324 0.06337 0.06337 D27 -1.52078 0.00542 0.00000 0.04657 0.04666 -1.47412 D28 0.00000 -0.00314 0.00000 -0.02450 -0.02459 -0.02459 D29 -3.14159 0.00250 0.00000 0.02413 0.02415 -3.11744 D30 1.62081 0.00095 0.00000 0.00746 0.00745 1.62826 D31 -2.06508 -0.00228 0.00000 -0.02014 -0.02020 -2.08528 D32 1.07652 0.00336 0.00000 0.02849 0.02854 1.10506 D33 -0.44426 0.00181 0.00000 0.01182 0.01184 -0.43242 D34 -1.67825 -0.00409 0.00000 -0.02989 -0.02975 -1.70800 D35 1.46334 0.00154 0.00000 0.01874 0.01899 1.48234 D36 -0.05743 -0.00001 0.00000 0.00207 0.00229 -0.05515 D37 -2.64064 -0.00028 0.00000 -0.00604 -0.00616 -2.64680 D38 -1.66916 0.00046 0.00000 -0.00266 -0.00275 -1.67190 D39 -2.12823 -0.00027 0.00000 -0.00331 -0.00322 -2.13146 D40 1.47958 -0.00014 0.00000 -0.00536 -0.00545 1.47413 D41 2.45106 0.00060 0.00000 -0.00197 -0.00203 2.44903 D42 1.99198 -0.00013 0.00000 -0.00262 -0.00251 1.98947 D43 -3.08350 -0.00073 0.00000 -0.00231 -0.00235 -3.08585 D44 -2.11202 0.00002 0.00000 0.00108 0.00107 -2.11095 D45 -2.57109 -0.00071 0.00000 0.00043 0.00059 -2.57051 D46 2.77742 -0.00160 0.00000 -0.00687 -0.00688 2.77054 D47 -2.53429 -0.00086 0.00000 -0.00349 -0.00346 -2.53775 D48 -2.99337 -0.00159 0.00000 -0.00414 -0.00394 -2.99730 D49 2.44846 -0.00013 0.00000 -0.01134 -0.01119 2.43727 D50 -2.36259 -0.00203 0.00000 -0.01016 -0.00991 -2.37249 D51 3.13200 0.00002 0.00000 -0.00024 -0.00023 3.13177 D52 1.68914 0.00172 0.00000 -0.00200 -0.00209 1.68705 D53 -3.12190 -0.00017 0.00000 -0.00083 -0.00081 -3.12271 D54 2.37268 0.00188 0.00000 0.00909 0.00887 2.38155 D55 -3.14080 0.00001 0.00000 0.00013 0.00011 -3.14069 D56 -1.66866 -0.00189 0.00000 0.00131 0.00139 -1.66727 D57 -2.45726 0.00017 0.00000 0.01122 0.01107 -2.44619 D58 -1.05678 0.00205 0.00000 0.01238 0.01232 -1.04447 D59 2.60883 0.00080 0.00000 0.01612 0.01582 2.62465 D60 1.50347 0.00215 0.00000 0.03029 0.02994 1.53341 D61 1.97981 0.00216 0.00000 0.02398 0.02375 2.00356 D62 -1.39630 -0.00094 0.00000 -0.00634 -0.00642 -1.40273 D63 -2.50166 0.00040 0.00000 0.00783 0.00770 -2.49396 D64 -2.02532 0.00042 0.00000 0.00151 0.00151 -2.02382 D65 3.10148 0.00007 0.00000 0.00250 0.00253 3.10401 D66 1.99612 0.00141 0.00000 0.01667 0.01665 2.01278 D67 2.47246 0.00142 0.00000 0.01035 0.01046 2.48292 D68 -2.68589 -0.00025 0.00000 -0.00593 -0.00571 -2.69160 D69 2.49194 0.00110 0.00000 0.00824 0.00842 2.50035 D70 2.96828 0.00111 0.00000 0.00193 0.00222 2.97050 D71 -2.03800 0.00215 0.00000 0.01339 0.01392 -2.02408 D72 2.57030 0.00072 0.00000 -0.00096 -0.00112 2.56918 D73 2.99220 0.00159 0.00000 0.00386 0.00364 2.99584 D74 2.10213 0.00047 0.00000 0.00394 0.00387 2.10600 D75 -2.02112 0.00018 0.00000 0.00274 0.00262 -2.01850 D76 3.10607 0.00083 0.00000 0.00175 0.00180 3.10787 D77 -2.75522 0.00170 0.00000 0.00657 0.00657 -2.74865 D78 2.63789 0.00058 0.00000 0.00665 0.00680 2.64469 D79 -1.48536 0.00030 0.00000 0.00545 0.00555 -1.47981 D80 2.13673 -0.00007 0.00000 -0.00235 -0.00234 2.13439 D81 2.55863 0.00081 0.00000 0.00247 0.00242 2.56105 D82 1.66855 -0.00031 0.00000 0.00255 0.00265 1.67121 D83 -2.45470 -0.00060 0.00000 0.00136 0.00141 -2.45329 D84 -2.02425 0.00230 0.00000 0.01346 0.01397 -2.01028 D85 -1.09086 0.00214 0.00000 0.01378 0.01371 -1.07715 D86 0.48217 -0.00210 0.00000 -0.01327 -0.01329 0.46888 D87 0.10268 -0.00028 0.00000 -0.00385 -0.00406 0.09863 D88 1.57008 -0.00559 0.00000 -0.04833 -0.04846 1.52162 D89 -1.57151 -0.00107 0.00000 -0.00838 -0.00838 -1.57989 D90 2.05369 0.00251 0.00000 0.02175 0.02182 2.07550 D91 1.67420 0.00432 0.00000 0.03117 0.03105 1.70525 D92 -3.14159 -0.00099 0.00000 -0.01332 -0.01335 3.12824 D93 0.00000 0.00354 0.00000 0.02664 0.02673 0.02673 D94 -1.08791 -0.00333 0.00000 -0.02692 -0.02696 -1.11486 D95 -1.46739 -0.00151 0.00000 -0.01750 -0.01772 -1.48511 D96 0.00000 -0.00682 0.00000 -0.06199 -0.06212 -0.06212 D97 3.14159 -0.00230 0.00000 -0.02203 -0.02204 3.11955 D98 -0.41112 0.00075 0.00000 0.00707 0.00669 -0.40443 D99 -2.16369 -0.00103 0.00000 -0.01448 -0.01477 -2.17847 D100 0.97790 0.00636 0.00000 0.05200 0.05236 1.03026 D101 -0.06109 -0.00081 0.00000 0.00354 0.00319 -0.05790 D102 -1.81366 -0.00259 0.00000 -0.01800 -0.01827 -1.83193 D103 1.32793 0.00481 0.00000 0.04847 0.04886 1.37679 D104 -1.38902 0.00210 0.00000 0.01974 0.01975 -1.36927 D105 3.14159 0.00032 0.00000 -0.00181 -0.00171 3.13988 D106 0.00000 0.00771 0.00000 0.06466 0.06542 0.06542 D107 1.75257 -0.00243 0.00000 -0.02022 -0.02037 1.73221 D108 0.00000 -0.00421 0.00000 -0.04177 -0.04183 -0.04183 D109 -3.14159 0.00319 0.00000 0.02471 0.02530 -3.11629 Item Value Threshold Converged? Maximum Force 0.011744 0.000450 NO RMS Force 0.003426 0.000300 NO Maximum Displacement 0.082696 0.001800 NO RMS Displacement 0.014924 0.001200 NO Predicted change in Energy=-1.279947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101955 2.629888 0.752805 2 6 0 2.698977 1.991981 -0.316002 3 1 0 1.989417 2.139565 1.701184 4 1 0 1.783793 3.653335 0.701094 5 6 0 2.876104 2.565088 -1.556022 6 1 0 3.014428 0.972077 -0.183048 7 1 0 3.333077 2.026377 -2.359230 8 1 0 2.602617 3.582633 -1.744308 9 6 0 0.183743 2.142083 -0.196002 10 6 0 0.366061 2.732954 -1.427230 11 1 0 -0.260086 2.674596 0.618480 12 1 0 0.440145 1.116408 -0.027277 13 6 0 0.945257 2.102920 -2.508665 14 1 0 0.070158 3.761095 -1.540768 15 1 0 1.063081 2.607885 -3.448719 16 1 0 1.244193 1.073057 -2.475915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380475 0.000000 3 H 1.073547 2.143431 0.000000 4 H 1.073008 2.152242 1.825914 0.000000 5 C 2.436020 1.377489 3.402451 2.733496 0.000000 6 H 2.111105 1.075820 2.442131 3.079823 2.107576 7 H 3.400684 2.139636 4.278456 3.796427 1.069662 8 H 2.719184 2.139981 3.785482 2.579819 1.070348 9 C 2.194932 2.522565 2.619118 2.376726 3.045882 10 C 2.788639 2.688190 3.574125 2.717873 2.518945 11 H 2.366280 3.177307 2.553189 2.267642 3.817872 12 H 2.379235 2.439736 2.536665 2.961742 3.220192 13 C 3.500405 2.809913 4.337562 3.661897 2.202112 14 H 3.266237 3.397132 4.101606 2.823846 3.050245 15 H 4.328112 3.587396 5.253468 4.339740 2.621295 16 H 3.685663 2.761528 4.375037 4.128243 2.394889 6 7 8 9 10 6 H 0.000000 7 H 2.439027 0.000000 8 H 3.069548 1.825824 0.000000 9 C 3.062982 3.822466 3.213003 0.000000 10 C 3.415044 3.189210 2.413437 1.377785 0.000000 11 H 3.776700 4.711450 3.821305 1.069549 2.140185 12 H 2.583027 3.825585 3.702262 1.070616 2.139761 13 C 3.311914 2.393716 2.349603 2.435128 1.379099 14 H 4.276769 3.784939 2.546885 2.107724 1.075883 15 H 4.141043 2.584187 2.495059 3.401526 2.141938 16 H 2.898477 2.299102 2.945935 2.732284 2.150840 11 12 13 14 15 11 H 0.000000 12 H 1.826273 0.000000 13 C 3.399809 2.717652 0.000000 14 H 2.439651 3.069514 2.110016 0.000000 15 H 4.277538 3.784022 1.073580 2.440505 0.000000 16 H 3.795137 2.577635 1.072871 3.078702 1.826156 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 -1.717995 -0.175993 -0.263722 2 6 0 -0.998854 0.847929 0.319486 3 1 0 -2.533286 -0.647143 0.251856 4 1 0 -1.535403 -0.500122 -1.270174 5 6 0 0.054438 1.494955 -0.288303 6 1 0 -1.254083 1.135431 1.324270 7 1 0 0.591251 2.275288 0.208778 8 1 0 0.342339 1.268769 -1.294085 9 6 0 -0.054383 -1.491092 0.302526 10 6 0 0.988794 -0.844030 -0.323081 11 1 0 -0.606952 -2.263875 -0.188807 12 1 0 -0.317386 -1.271761 1.316894 13 6 0 1.726884 0.168569 0.252921 14 1 0 1.218225 -1.122388 -1.336690 15 1 0 2.532437 0.640212 -0.277373 16 1 0 1.569546 0.483556 1.266371 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8369071 3.7584437 2.4562385 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 231.5018299917 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) = -231.576108845 A.U. after 14 cycles Convg = 0.2492D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025616174 -0.011029650 -0.026831204 2 6 0.052448937 0.014760425 0.009039102 3 1 0.002182241 0.000867992 -0.000039065 4 1 0.015975190 0.002966058 0.003979250 5 6 -0.018269087 -0.010675974 -0.008070856 6 1 -0.001055729 -0.000379593 0.000476085 7 1 0.013056068 0.003556099 0.002496276 8 1 0.018355922 0.004296889 0.004756216 9 6 0.019744151 0.011077567 0.009541934 10 6 -0.053869609 -0.014573346 -0.011045421 11 1 -0.014278986 -0.003698402 -0.002838098 12 1 -0.016818397 -0.003672663 -0.004300801 13 6 0.024289730 0.009566831 0.026766024 14 1 0.000974760 0.000382862 -0.000443248 15 1 -0.002022697 -0.000880290 0.000083389 16 1 -0.015096318 -0.002564806 -0.003569584 ------------------------------------------------------------------- Cartesian Forces: Max 0.053869609 RMS 0.015776432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009163644 RMS 0.002457261 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-02 DEPred=-1.28D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 3.77D-01 DXNew= 5.0454D-01 1.1321D+00 Trust test= 1.15D+00 RLast= 3.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.598 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.02805426 RMS(Int)= 0.00405214 Iteration 2 RMS(Cart)= 0.00273005 RMS(Int)= 0.00137999 Iteration 3 RMS(Cart)= 0.00000692 RMS(Int)= 0.00137995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137995 Iteration 1 RMS(Cart)= 0.00005548 RMS(Int)= 0.00022481 Iteration 2 RMS(Cart)= 0.00004447 RMS(Int)= 0.00024203 Iteration 3 RMS(Cart)= 0.00003564 RMS(Int)= 0.00027683 Iteration 4 RMS(Cart)= 0.00002857 RMS(Int)= 0.00031394 Iteration 5 RMS(Cart)= 0.00002290 RMS(Int)= 0.00034775 Iteration 6 RMS(Cart)= 0.00001835 RMS(Int)= 0.00037674 Iteration 7 RMS(Cart)= 0.00001471 RMS(Int)= 0.00040093 Iteration 8 RMS(Cart)= 0.00001179 RMS(Int)= 0.00042082 Iteration 9 RMS(Cart)= 0.00000945 RMS(Int)= 0.00043705 Iteration 10 RMS(Cart)= 0.00000757 RMS(Int)= 0.00045021 Iteration 11 RMS(Cart)= 0.00000607 RMS(Int)= 0.00046085 Iteration 12 RMS(Cart)= 0.00000486 RMS(Int)= 0.00046944 Iteration 13 RMS(Cart)= 0.00000390 RMS(Int)= 0.00047636 Iteration 14 RMS(Cart)= 0.00000312 RMS(Int)= 0.00048192 Iteration 15 RMS(Cart)= 0.00000250 RMS(Int)= 0.00048639 Iteration 16 RMS(Cart)= 0.00000201 RMS(Int)= 0.00048998 Iteration 17 RMS(Cart)= 0.00000161 RMS(Int)= 0.00049287 Iteration 18 RMS(Cart)= 0.00000129 RMS(Int)= 0.00049518 Iteration 19 RMS(Cart)= 0.00000103 RMS(Int)= 0.00049704 Iteration 20 RMS(Cart)= 0.00000083 RMS(Int)= 0.00049853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60872 -0.00499 -0.03051 0.00000 -0.02673 2.58199 R2 2.02871 0.00060 0.00499 0.00000 0.00575 2.03446 R3 2.02769 -0.00193 -0.00369 0.00000 -0.00173 2.02596 R4 4.14782 -0.00114 0.00007 0.00000 0.00000 4.14782 R5 5.26976 -0.00436 -0.05122 0.00000 -0.05204 5.21772 R6 4.47162 0.00597 0.11998 0.00000 0.11887 4.59049 R7 4.49610 0.00058 0.04768 0.00000 0.04765 4.54375 R8 2.60308 -0.00400 -0.04180 0.00000 -0.04164 2.56144 R9 2.03301 0.00011 0.00067 0.00000 0.00067 2.03367 R10 4.76696 0.00683 0.18316 0.00000 0.18030 4.94726 R11 5.07994 0.00722 0.14526 0.00000 0.14459 5.22454 R12 4.61043 0.00865 0.25182 0.00000 0.24953 4.85997 R13 5.30997 -0.00463 -0.05711 0.00000 -0.05783 5.25214 R14 5.21853 -0.00079 0.02873 0.00000 0.02687 5.24541 R15 4.94942 -0.00163 -0.00545 0.00000 -0.00687 4.94254 R16 4.49136 0.00173 0.06371 0.00000 0.06019 4.55155 R17 5.13603 -0.00029 0.03910 0.00000 0.03729 5.17332 R18 2.02137 -0.00061 -0.00969 0.00000 -0.00936 2.01201 R19 2.02266 -0.00170 -0.01374 0.00000 -0.01473 2.00793 R20 4.76012 0.00693 0.18425 0.00000 0.18127 4.94138 R21 4.16139 -0.00082 0.00007 0.00000 0.00000 4.16139 R22 4.95353 -0.00149 -0.00714 0.00000 -0.00853 4.94499 R23 4.52568 0.00177 0.06024 0.00000 0.05670 4.58238 R24 4.52347 0.00571 0.11215 0.00000 0.11125 4.63472 R25 4.56073 0.00916 0.26363 0.00000 0.26113 4.82187 R26 4.44011 0.00132 0.05948 0.00000 0.05942 4.49953 R27 2.60364 -0.00357 -0.04068 0.00000 -0.04060 2.56303 R28 2.02115 -0.00066 -0.01012 0.00000 -0.00963 2.01153 R29 2.02317 -0.00149 -0.01273 0.00000 -0.01379 2.00938 R30 2.60612 -0.00551 -0.03572 0.00000 -0.03183 2.57429 R31 2.03312 0.00014 0.00090 0.00000 0.00090 2.03403 R32 2.02877 0.00046 0.00512 0.00000 0.00585 2.03462 R33 2.02743 -0.00182 -0.00420 0.00000 -0.00224 2.02519 A1 2.11559 -0.00146 -0.00716 0.00000 -0.00989 2.10571 A2 2.13137 0.00229 0.03481 0.00000 0.02881 2.16018 A3 1.97848 0.00386 0.07329 0.00000 0.07381 2.05228 A4 2.03435 -0.00120 -0.03140 0.00000 -0.03404 2.00031 A5 2.26821 -0.00080 -0.00699 0.00000 -0.00799 2.26021 A6 1.52492 -0.00035 -0.00264 0.00000 -0.00283 1.52209 A7 1.49662 -0.00028 -0.00462 0.00000 -0.00471 1.49191 A8 1.24851 0.00191 0.03296 0.00000 0.03097 1.27947 A9 1.96474 0.00142 0.02511 0.00000 0.02220 1.98695 A10 0.84136 -0.00075 -0.00967 0.00000 -0.01050 0.83086 A11 0.83983 -0.00046 -0.00494 0.00000 -0.00567 0.83416 A12 0.79006 -0.00101 -0.02309 0.00000 -0.02345 0.76661 A13 2.16557 -0.00189 -0.00793 0.00000 -0.00998 2.15559 A14 2.05918 0.00121 0.00472 0.00000 0.00310 2.06229 A15 1.89230 -0.00470 -0.07557 0.00000 -0.07743 1.81487 A16 2.13116 -0.00495 -0.08315 0.00000 -0.08352 2.04764 A17 2.05779 0.00056 0.00194 0.00000 0.00168 2.05947 A18 1.71760 -0.00104 -0.00094 0.00000 -0.00071 1.71689 A19 1.95508 -0.00176 -0.01558 0.00000 -0.01460 1.94048 A20 1.92080 0.00006 -0.00740 0.00000 -0.00758 1.91322 A21 2.17349 -0.00051 -0.01678 0.00000 -0.01693 2.15656 A22 1.48732 0.00107 0.01503 0.00000 0.01367 1.50100 A23 1.89322 0.00059 0.00615 0.00000 0.00582 1.89905 A24 1.50642 0.00071 0.00509 0.00000 0.00487 1.51129 A25 0.94279 -0.00228 -0.02474 0.00000 -0.02507 0.91772 A26 1.08347 -0.00241 -0.02646 0.00000 -0.02565 1.05782 A27 0.85576 -0.00245 -0.04502 0.00000 -0.04263 0.81313 A28 0.81100 -0.00131 -0.01320 0.00000 -0.01351 0.79748 A29 1.08000 -0.00274 -0.03222 0.00000 -0.03191 1.04809 A30 1.03025 -0.00267 -0.02797 0.00000 -0.02680 1.00346 A31 2.11924 -0.00060 0.00013 0.00000 -0.00096 2.11828 A32 2.11885 0.00031 0.00977 0.00000 0.00851 2.12736 A33 2.17468 -0.00039 -0.01288 0.00000 -0.01312 2.16156 A34 2.04412 0.00008 -0.01185 0.00000 -0.01532 2.02880 A35 2.09169 0.00152 0.03242 0.00000 0.03300 2.12470 A36 1.33000 0.00306 0.05235 0.00000 0.05332 1.38332 A37 1.25447 0.00345 0.05557 0.00000 0.05536 1.30983 A38 1.24584 0.00114 0.02545 0.00000 0.02662 1.27246 A39 1.92900 0.00074 0.02479 0.00000 0.02545 1.95446 A40 0.85876 -0.00185 -0.02323 0.00000 -0.02311 0.83564 A41 0.90479 -0.00191 -0.02655 0.00000 -0.02583 0.87897 A42 0.73999 -0.00051 -0.00981 0.00000 -0.00978 0.73021 A43 0.85924 -0.00170 -0.02213 0.00000 -0.02202 0.83722 A44 0.90782 -0.00184 -0.02590 0.00000 -0.02526 0.88256 A45 2.07101 0.00190 0.03705 0.00000 0.03760 2.10861 A46 0.74228 -0.00047 -0.01035 0.00000 -0.01034 0.73194 A47 2.16095 -0.00022 -0.01060 0.00000 -0.01084 2.15012 A48 1.30254 0.00329 0.05589 0.00000 0.05683 1.35937 A49 1.28681 0.00095 0.02132 0.00000 0.02231 1.30911 A50 1.24015 0.00371 0.05824 0.00000 0.05815 1.29830 A51 1.96974 0.00051 0.01924 0.00000 0.01984 1.98959 A52 2.11988 -0.00049 0.00141 0.00000 0.00020 2.12008 A53 2.11764 0.00016 0.00736 0.00000 0.00606 2.12370 A54 2.04469 0.00012 -0.01072 0.00000 -0.01405 2.03064 A55 0.94865 -0.00235 -0.02536 0.00000 -0.02556 0.92309 A56 1.09151 -0.00289 -0.03351 0.00000 -0.03297 1.05853 A57 1.91209 -0.00470 -0.07756 0.00000 -0.07943 1.83265 A58 1.86400 0.00067 0.00734 0.00000 0.00701 1.87101 A59 0.81886 -0.00134 -0.01370 0.00000 -0.01400 0.80486 A60 0.85941 -0.00259 -0.04590 0.00000 -0.04339 0.81602 A61 2.14804 -0.00041 -0.01565 0.00000 -0.01578 2.13225 A62 1.09597 -0.00257 -0.02797 0.00000 -0.02705 1.06892 A63 1.04749 -0.00287 -0.03002 0.00000 -0.02861 1.01889 A64 2.15279 -0.00500 -0.08518 0.00000 -0.08561 2.06719 A65 1.47313 0.00081 0.00633 0.00000 0.00617 1.47930 A66 1.72032 -0.00119 -0.00167 0.00000 -0.00136 1.71896 A67 1.90959 0.00007 -0.00767 0.00000 -0.00779 1.90180 A68 1.97253 -0.00206 -0.01832 0.00000 -0.01712 1.95542 A69 1.47522 0.00113 0.01504 0.00000 0.01377 1.48899 A70 2.16567 -0.00181 -0.00774 0.00000 -0.00985 2.15582 A71 2.05752 0.00051 0.00140 0.00000 0.00099 2.05851 A72 2.05933 0.00117 0.00501 0.00000 0.00341 2.06274 A73 0.83313 -0.00080 -0.00886 0.00000 -0.00970 0.82343 A74 0.83763 -0.00053 -0.00410 0.00000 -0.00495 0.83268 A75 2.25667 -0.00087 -0.00726 0.00000 -0.00823 2.24844 A76 0.79005 -0.00113 -0.02431 0.00000 -0.02457 0.76547 A77 1.96557 0.00389 0.07495 0.00000 0.07570 2.04128 A78 1.53101 -0.00040 -0.00396 0.00000 -0.00413 1.52688 A79 1.25503 0.00177 0.03208 0.00000 0.02992 1.28494 A80 1.48190 -0.00031 -0.00625 0.00000 -0.00615 1.47575 A81 1.98019 0.00115 0.02210 0.00000 0.01902 1.99921 A82 2.11512 -0.00148 -0.00810 0.00000 -0.01093 2.10420 A83 2.13130 0.00237 0.03468 0.00000 0.02898 2.16028 A84 2.03493 -0.00125 -0.03023 0.00000 -0.03281 2.00213 D1 -3.13915 -0.00011 0.00488 0.00000 0.00439 -3.13477 D2 0.04168 0.00369 0.08336 0.00000 0.08351 0.12519 D3 2.20103 0.00135 0.02861 0.00000 0.03032 2.23135 D4 1.86245 0.00210 0.03408 0.00000 0.03552 1.89797 D5 -0.06560 -0.00694 -0.13120 0.00000 -0.13539 -0.20099 D6 3.11523 -0.00314 -0.05272 0.00000 -0.05627 3.05896 D7 -1.00860 -0.00547 -0.10747 0.00000 -0.10946 -1.11806 D8 -1.34718 -0.00473 -0.10200 0.00000 -0.10426 -1.45144 D9 1.36852 -0.00157 -0.03922 0.00000 -0.03919 1.32933 D10 -1.73383 0.00224 0.03926 0.00000 0.03994 -1.69390 D11 0.42552 -0.00010 -0.01549 0.00000 -0.01325 0.41227 D12 0.08694 0.00064 -0.01002 0.00000 -0.00805 0.07888 D13 -2.48525 -0.00108 -0.02302 0.00000 -0.02356 -2.50881 D14 -2.97015 -0.00073 -0.00637 0.00000 -0.00795 -2.97810 D15 -2.01921 -0.00159 -0.04732 0.00000 -0.04608 -2.06529 D16 2.01485 -0.00036 -0.00488 0.00000 -0.00486 2.00999 D17 -3.07832 -0.00012 -0.00744 0.00000 -0.00758 -3.08591 D18 2.71997 0.00024 0.00921 0.00000 0.00802 2.72799 D19 -2.61228 -0.00062 -0.03174 0.00000 -0.03010 -2.64239 D20 1.42178 0.00060 0.01070 0.00000 0.01111 1.43289 D21 -1.99274 -0.00093 -0.03289 0.00000 -0.03291 -2.02565 D22 -2.47764 -0.00057 -0.01624 0.00000 -0.01730 -2.49494 D23 -1.52670 -0.00144 -0.05719 0.00000 -0.05543 -1.58213 D24 2.50736 -0.00021 -0.01475 0.00000 -0.01421 2.49315 D25 -3.12697 0.00091 0.02925 0.00000 0.02922 -3.09775 D26 0.06337 0.00596 0.12673 0.00000 0.12749 0.19086 D27 -1.47412 0.00445 0.09332 0.00000 0.09373 -1.38039 D28 -0.02459 -0.00288 -0.04918 0.00000 -0.04975 -0.07434 D29 -3.11744 0.00218 0.04831 0.00000 0.04852 -3.06892 D30 1.62826 0.00066 0.01490 0.00000 0.01476 1.64302 D31 -2.08528 -0.00249 -0.04040 0.00000 -0.04079 -2.12607 D32 1.10506 0.00256 0.05709 0.00000 0.05748 1.16254 D33 -0.43242 0.00105 0.02368 0.00000 0.02371 -0.40871 D34 -1.70800 -0.00344 -0.05950 0.00000 -0.05876 -1.76675 D35 1.48234 0.00162 0.03799 0.00000 0.03951 1.52185 D36 -0.05515 0.00010 0.00458 0.00000 0.00575 -0.04939 D37 -2.64680 -0.00027 -0.01233 0.00000 -0.01306 -2.65986 D38 -1.67190 0.00064 -0.00549 0.00000 -0.00596 -1.67786 D39 -2.13146 -0.00020 -0.00645 0.00000 -0.00596 -2.13742 D40 1.47413 -0.00037 -0.01090 0.00000 -0.01142 1.46271 D41 2.44903 0.00053 -0.00406 0.00000 -0.00431 2.44472 D42 1.98947 -0.00030 -0.00502 0.00000 -0.00432 1.98515 D43 -3.08585 -0.00026 -0.00470 0.00000 -0.00494 -3.09079 D44 -2.11095 0.00065 0.00213 0.00000 0.00216 -2.10879 D45 -2.57051 -0.00018 0.00118 0.00000 0.00216 -2.56835 D46 2.77054 -0.00080 -0.01376 0.00000 -0.01380 2.75674 D47 -2.53775 0.00011 -0.00692 0.00000 -0.00669 -2.54445 D48 -2.99730 -0.00073 -0.00788 0.00000 -0.00670 -3.00401 D49 2.43727 -0.00010 -0.02238 0.00000 -0.02144 2.41583 D50 -2.37249 -0.00135 -0.01981 0.00000 -0.01825 -2.39075 D51 3.13177 0.00001 -0.00046 0.00000 -0.00038 3.13139 D52 1.68705 0.00112 -0.00418 0.00000 -0.00471 1.68234 D53 -3.12271 -0.00014 -0.00162 0.00000 -0.00152 -3.12424 D54 2.38155 0.00123 0.01773 0.00000 0.01636 2.39791 D55 -3.14069 0.00001 0.00021 0.00000 0.00009 -3.14060 D56 -1.66727 -0.00124 0.00278 0.00000 0.00328 -1.66399 D57 -2.44619 0.00012 0.02213 0.00000 0.02116 -2.42503 D58 -1.04447 0.00233 0.02463 0.00000 0.02441 -1.02005 D59 2.62465 0.00066 0.03164 0.00000 0.02998 2.65462 D60 1.53341 0.00157 0.05989 0.00000 0.05789 1.59131 D61 2.00356 0.00165 0.04750 0.00000 0.04622 2.04978 D62 -1.40273 -0.00071 -0.01285 0.00000 -0.01328 -1.41600 D63 -2.49396 0.00021 0.01540 0.00000 0.01464 -2.47932 D64 -2.02382 0.00028 0.00301 0.00000 0.00297 -2.02085 D65 3.10401 0.00005 0.00506 0.00000 0.00523 3.10924 D66 2.01278 0.00097 0.03330 0.00000 0.03315 2.04592 D67 2.48292 0.00104 0.02092 0.00000 0.02147 2.50440 D68 -2.69160 -0.00027 -0.01141 0.00000 -0.01010 -2.70170 D69 2.50035 0.00064 0.01684 0.00000 0.01781 2.51817 D70 2.97050 0.00072 0.00445 0.00000 0.00614 2.97664 D71 -2.02408 0.00068 0.02785 0.00000 0.03075 -1.99333 D72 2.56918 0.00019 -0.00225 0.00000 -0.00324 2.56594 D73 2.99584 0.00076 0.00728 0.00000 0.00601 3.00186 D74 2.10600 0.00037 0.00774 0.00000 0.00735 2.11334 D75 -2.01850 0.00036 0.00525 0.00000 0.00456 -2.01394 D76 3.10787 0.00025 0.00360 0.00000 0.00387 3.11174 D77 -2.74865 0.00082 0.01313 0.00000 0.01312 -2.73553 D78 2.64469 0.00043 0.01359 0.00000 0.01446 2.65914 D79 -1.47981 0.00042 0.01110 0.00000 0.01167 -1.46814 D80 2.13439 -0.00069 -0.00468 0.00000 -0.00476 2.12963 D81 2.56105 -0.00013 0.00485 0.00000 0.00449 2.56554 D82 1.67121 -0.00051 0.00531 0.00000 0.00582 1.67703 D83 -2.45329 -0.00053 0.00282 0.00000 0.00304 -2.45025 D84 -2.01028 0.00077 0.02794 0.00000 0.03075 -1.97953 D85 -1.07715 0.00240 0.02742 0.00000 0.02716 -1.04999 D86 0.46888 -0.00126 -0.02659 0.00000 -0.02666 0.44222 D87 0.09863 -0.00032 -0.00812 0.00000 -0.00926 0.08937 D88 1.52162 -0.00465 -0.09692 0.00000 -0.09756 1.42406 D89 -1.57989 -0.00077 -0.01676 0.00000 -0.01672 -1.59661 D90 2.07550 0.00274 0.04364 0.00000 0.04413 2.11964 D91 1.70525 0.00368 0.06211 0.00000 0.06153 1.76679 D92 3.12824 -0.00065 -0.02670 0.00000 -0.02677 3.10147 D93 0.02673 0.00323 0.05347 0.00000 0.05407 0.08081 D94 -1.11486 -0.00252 -0.05391 0.00000 -0.05416 -1.16902 D95 -1.48511 -0.00158 -0.03544 0.00000 -0.03676 -1.52188 D96 -0.06212 -0.00591 -0.12425 0.00000 -0.12506 -0.18719 D97 3.11955 -0.00203 -0.04409 0.00000 -0.04422 3.07533 D98 -0.40443 0.00005 0.01338 0.00000 0.01108 -0.39335 D99 -2.17847 -0.00136 -0.02955 0.00000 -0.03125 -2.20972 D100 1.03026 0.00525 0.10471 0.00000 0.10674 1.13699 D101 -0.05790 -0.00077 0.00639 0.00000 0.00453 -0.05337 D102 -1.83193 -0.00217 -0.03653 0.00000 -0.03781 -1.86974 D103 1.37679 0.00444 0.09772 0.00000 0.10019 1.47698 D104 -1.36927 0.00173 0.03951 0.00000 0.03953 -1.32974 D105 3.13988 0.00033 -0.00342 0.00000 -0.00281 3.13708 D106 0.06542 0.00694 0.13084 0.00000 0.13519 0.20061 D107 1.73221 -0.00217 -0.04073 0.00000 -0.04155 1.69066 D108 -0.04183 -0.00357 -0.08365 0.00000 -0.08388 -0.12571 D109 -3.11629 0.00304 0.05060 0.00000 0.05411 -3.06218 Item Value Threshold Converged? Maximum Force 0.009363 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.164302 0.001800 NO RMS Displacement 0.029738 0.001200 NO Predicted change in Energy=-1.947522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.095441 2.619141 0.692982 2 6 0 2.753482 2.003214 -0.333895 3 1 0 1.998424 2.136596 1.650471 4 1 0 1.808619 3.652099 0.682521 5 6 0 2.916326 2.559841 -1.559012 6 1 0 3.066526 0.982722 -0.196977 7 1 0 3.401034 2.033027 -2.347130 8 1 0 2.689562 3.580881 -1.746287 9 6 0 0.143324 2.148402 -0.193224 10 6 0 0.310625 2.721131 -1.411228 11 1 0 -0.331641 2.668465 0.604903 12 1 0 0.357709 1.120549 -0.025275 13 6 0 0.951760 2.111875 -2.447322 14 1 0 0.016547 3.749749 -1.529609 15 1 0 1.053942 2.609605 -3.396558 16 1 0 1.221239 1.074645 -2.453983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366331 0.000000 3 H 1.076590 2.127349 0.000000 4 H 1.072091 2.155154 1.808232 0.000000 5 C 2.397675 1.355456 3.364886 2.728464 0.000000 6 H 2.100690 1.076173 2.425970 3.079192 2.089259 7 H 3.360117 2.115024 4.237789 3.786287 1.064709 8 H 2.688486 2.118482 3.755209 2.584616 1.062552 9 C 2.194930 2.617975 2.615482 2.408577 3.118365 10 C 2.761099 2.764705 3.544622 2.737604 2.614868 11 H 2.429181 3.292702 2.608698 2.356751 3.904308 12 H 2.404450 2.571783 2.555860 3.002476 3.312164 13 C 3.380360 2.779313 4.229424 3.591994 2.202110 14 H 3.246535 3.459903 4.079585 2.848610 3.134560 15 H 4.220089 3.554722 5.156383 4.277291 2.616778 16 H 3.612906 2.775749 4.310256 4.101944 2.424892 6 7 8 9 10 6 H 0.000000 7 H 2.416235 0.000000 8 H 3.048424 1.806393 0.000000 9 C 3.147051 3.907083 3.308675 0.000000 10 C 3.477277 3.301518 2.551621 1.356298 0.000000 11 H 3.877149 4.801160 3.935513 1.064455 2.116616 12 H 2.717750 3.935156 3.801664 1.063320 2.117769 13 C 3.288050 2.452589 2.381046 2.394967 1.362255 14 H 4.328362 3.882039 2.687094 2.089572 1.076361 15 H 4.115162 2.634877 2.518337 3.362036 2.122851 16 H 2.916781 2.383572 2.989653 2.725049 2.151156 11 12 13 14 15 11 H 0.000000 12 H 1.807864 0.000000 13 C 3.357527 2.683643 0.000000 14 H 2.417964 3.048296 2.097488 0.000000 15 H 4.234973 3.750677 1.076673 2.421078 0.000000 16 H 3.782656 2.578064 1.071685 3.076026 1.809016 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 -1.594038 -0.490322 -0.258359 2 6 0 -1.169137 0.677910 0.308698 3 1 0 -2.312741 -1.114749 0.244237 4 1 0 -1.400140 -0.763482 -1.276773 5 6 0 -0.273454 1.510830 -0.275474 6 1 0 -1.480084 0.896290 1.315559 7 1 0 0.063972 2.393700 0.214719 8 1 0 0.026640 1.391610 -1.287772 9 6 0 0.272768 -1.507105 0.288363 10 6 0 1.160315 -0.675607 -0.311981 11 1 0 -0.078594 -2.387790 -0.195376 12 1 0 -0.004527 -1.385997 1.307720 13 6 0 1.602777 0.484225 0.249051 14 1 0 1.445199 -0.890184 -1.327535 15 1 0 2.311993 1.107164 -0.268816 16 1 0 1.432895 0.753857 1.272256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7190361 3.8276581 2.4431971 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 231.7443181558 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) = -231.595618511 A.U. after 14 cycles Convg = 0.6734D-08 -V/T = 2.0005 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 -0.028435980 -0.005228120 -0.001184935 2 6 0.036236385 -0.000987014 0.014893346 3 1 0.000993312 0.000404754 -0.001759057 4 1 0.012907538 0.002644583 -0.000557167 5 6 -0.017002396 -0.003583473 -0.026270313 6 1 -0.000776520 -0.000090256 0.001055144 7 1 0.011804585 0.000230815 -0.001632097 8 1 0.011551238 0.009343327 0.003403451 9 6 0.019153678 0.003285820 0.027861340 10 6 -0.037993659 0.002590191 -0.014503248 11 1 -0.012787332 -0.000384527 0.001401529 12 1 -0.010893849 -0.008600161 -0.003059801 13 6 0.027420158 0.003639173 -0.001098048 14 1 0.000546200 -0.000002565 -0.001054821 15 1 -0.000743887 -0.000675606 0.001722828 16 1 -0.011979474 -0.002586941 0.000781848 ------------------------------------------------------------------- Cartesian Forces: Max 0.037993659 RMS 0.012929408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011815401 RMS 0.002364411 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.584 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.98531. Iteration 1 RMS(Cart)= 0.02773075 RMS(Int)= 0.00378031 Iteration 2 RMS(Cart)= 0.00241763 RMS(Int)= 0.00175210 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00175209 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00175209 Iteration 1 RMS(Cart)= 0.00006966 RMS(Int)= 0.00027595 Iteration 2 RMS(Cart)= 0.00005580 RMS(Int)= 0.00029713 Iteration 3 RMS(Cart)= 0.00004470 RMS(Int)= 0.00033988 Iteration 4 RMS(Cart)= 0.00003580 RMS(Int)= 0.00038544 Iteration 5 RMS(Cart)= 0.00002867 RMS(Int)= 0.00042690 Iteration 6 RMS(Cart)= 0.00002296 RMS(Int)= 0.00046243 Iteration 7 RMS(Cart)= 0.00001839 RMS(Int)= 0.00049205 Iteration 8 RMS(Cart)= 0.00001473 RMS(Int)= 0.00051639 Iteration 9 RMS(Cart)= 0.00001180 RMS(Int)= 0.00053622 Iteration 10 RMS(Cart)= 0.00000945 RMS(Int)= 0.00055230 Iteration 11 RMS(Cart)= 0.00000757 RMS(Int)= 0.00056530 Iteration 12 RMS(Cart)= 0.00000606 RMS(Int)= 0.00057577 Iteration 13 RMS(Cart)= 0.00000485 RMS(Int)= 0.00058420 Iteration 14 RMS(Cart)= 0.00000389 RMS(Int)= 0.00059098 Iteration 15 RMS(Cart)= 0.00000311 RMS(Int)= 0.00059642 Iteration 16 RMS(Cart)= 0.00000249 RMS(Int)= 0.00060079 Iteration 17 RMS(Cart)= 0.00000200 RMS(Int)= 0.00060430 Iteration 18 RMS(Cart)= 0.00000160 RMS(Int)= 0.00060711 Iteration 19 RMS(Cart)= 0.00000128 RMS(Int)= 0.00060936 Iteration 20 RMS(Cart)= 0.00000103 RMS(Int)= 0.00061117 Iteration 21 RMS(Cart)= 0.00000082 RMS(Int)= 0.00061262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58199 0.00621 -0.02634 0.00000 -0.02103 2.56096 R2 2.03446 0.00062 0.00567 0.00000 0.00649 2.04095 R3 2.02596 -0.00097 -0.00171 0.00000 0.00076 2.02672 R4 4.14782 -0.00370 0.00000 0.00000 0.00000 4.14782 R5 5.21772 0.00255 -0.05128 0.00000 -0.05204 5.16568 R6 4.59049 0.00305 0.11712 0.00000 0.11545 4.70594 R7 4.54375 0.00111 0.04695 0.00000 0.04701 4.59076 R8 2.56144 0.01137 -0.04102 0.00000 -0.04073 2.52072 R9 2.03367 -0.00001 0.00066 0.00000 0.00066 2.03433 R10 4.94726 0.00558 0.17765 0.00000 0.17399 5.12124 R11 5.22454 0.00550 0.14247 0.00000 0.14157 5.36610 R12 4.85997 0.00674 0.24587 0.00000 0.24276 5.10273 R13 5.25214 0.00277 -0.05698 0.00000 -0.05754 5.19460 R14 5.24541 0.00181 0.02648 0.00000 0.02413 5.26953 R15 4.94254 -0.00410 -0.00677 0.00000 -0.00827 4.93427 R16 4.55155 0.00021 0.05931 0.00000 0.05500 4.60655 R17 5.17332 0.00182 0.03674 0.00000 0.03447 5.20779 R18 2.01201 0.00427 -0.00922 0.00000 -0.00867 2.00334 R19 2.00793 0.00271 -0.01452 0.00000 -0.01536 1.99257 R20 4.94138 0.00599 0.17860 0.00000 0.17478 5.11616 R21 4.16139 -0.00332 0.00000 0.00000 0.00000 4.16138 R22 4.94499 -0.00377 -0.00841 0.00000 -0.00986 4.93514 R23 4.58238 0.00018 0.05587 0.00000 0.05144 4.63383 R24 4.63472 0.00279 0.10962 0.00000 0.10822 4.74294 R25 4.82187 0.00708 0.25730 0.00000 0.25388 5.07574 R26 4.49953 0.00160 0.05855 0.00000 0.05853 4.55805 R27 2.56303 0.01182 -0.04001 0.00000 -0.03983 2.52320 R28 2.01153 0.00422 -0.00949 0.00000 -0.00872 2.00281 R29 2.00938 0.00258 -0.01359 0.00000 -0.01458 1.99480 R30 2.57429 0.00728 -0.03136 0.00000 -0.02583 2.54846 R31 2.03403 -0.00004 0.00089 0.00000 0.00089 2.03492 R32 2.03462 0.00043 0.00576 0.00000 0.00653 2.04115 R33 2.02519 -0.00083 -0.00221 0.00000 0.00028 2.02547 A1 2.10571 -0.00005 -0.00974 0.00000 -0.01327 2.09244 A2 2.16018 -0.00363 0.02839 0.00000 0.01969 2.17987 A3 2.05228 0.00318 0.07272 0.00000 0.07340 2.12569 A4 2.00031 0.00282 -0.03354 0.00000 -0.03646 1.96384 A5 2.26021 0.00170 -0.00788 0.00000 -0.00899 2.25123 A6 1.52209 -0.00109 -0.00279 0.00000 -0.00288 1.51921 A7 1.49191 -0.00021 -0.00464 0.00000 -0.00465 1.48725 A8 1.27947 0.00293 0.03051 0.00000 0.02817 1.30764 A9 1.98695 0.00306 0.02188 0.00000 0.01811 2.00506 A10 0.83086 0.00281 -0.01034 0.00000 -0.01139 0.81947 A11 0.83416 0.00191 -0.00559 0.00000 -0.00648 0.82768 A12 0.76661 0.00143 -0.02310 0.00000 -0.02346 0.74315 A13 2.15559 0.00049 -0.00983 0.00000 -0.01254 2.14306 A14 2.06229 -0.00053 0.00306 0.00000 0.00086 2.06315 A15 1.81487 -0.00048 -0.07629 0.00000 -0.07860 1.73627 A16 2.04764 -0.00203 -0.08229 0.00000 -0.08282 1.96482 A17 2.05947 -0.00018 0.00165 0.00000 0.00124 2.06071 A18 1.71689 0.00166 -0.00070 0.00000 -0.00050 1.71639 A19 1.94048 0.00072 -0.01439 0.00000 -0.01328 1.92721 A20 1.91322 -0.00035 -0.00747 0.00000 -0.00765 1.90557 A21 2.15656 0.00061 -0.01668 0.00000 -0.01682 2.13974 A22 1.50100 -0.00040 0.01347 0.00000 0.01189 1.51289 A23 1.89905 0.00050 0.00574 0.00000 0.00529 1.90434 A24 1.51129 0.00076 0.00480 0.00000 0.00451 1.51580 A25 0.91772 0.00300 -0.02470 0.00000 -0.02517 0.89255 A26 1.05782 0.00125 -0.02527 0.00000 -0.02436 1.03346 A27 0.81313 0.00115 -0.04200 0.00000 -0.03915 0.77398 A28 0.79748 -0.00018 -0.01331 0.00000 -0.01371 0.78377 A29 1.04809 0.00220 -0.03144 0.00000 -0.03113 1.01696 A30 1.00346 0.00067 -0.02640 0.00000 -0.02506 0.97840 A31 2.11828 0.00050 -0.00094 0.00000 -0.00234 2.11595 A32 2.12736 -0.00264 0.00839 0.00000 0.00682 2.13418 A33 2.16156 -0.00025 -0.01293 0.00000 -0.01324 2.14833 A34 2.02880 0.00170 -0.01510 0.00000 -0.01968 2.00912 A35 2.12470 0.00311 0.03252 0.00000 0.03322 2.15792 A36 1.38332 0.00161 0.05254 0.00000 0.05373 1.43705 A37 1.30983 0.00349 0.05455 0.00000 0.05440 1.36423 A38 1.27246 0.00223 0.02622 0.00000 0.02771 1.30017 A39 1.95446 0.00216 0.02508 0.00000 0.02588 1.98034 A40 0.83564 0.00135 -0.02277 0.00000 -0.02268 0.81296 A41 0.87897 -0.00025 -0.02545 0.00000 -0.02465 0.85432 A42 0.73021 0.00100 -0.00964 0.00000 -0.00964 0.72057 A43 0.83722 0.00120 -0.02169 0.00000 -0.02162 0.81560 A44 0.88256 -0.00045 -0.02489 0.00000 -0.02420 0.85835 A45 2.10861 0.00325 0.03704 0.00000 0.03770 2.14631 A46 0.73194 0.00105 -0.01019 0.00000 -0.01023 0.72171 A47 2.15012 -0.00022 -0.01068 0.00000 -0.01100 2.13911 A48 1.35937 0.00197 0.05599 0.00000 0.05713 1.41650 A49 1.30911 0.00211 0.02198 0.00000 0.02325 1.33236 A50 1.29830 0.00379 0.05730 0.00000 0.05730 1.35560 A51 1.98959 0.00202 0.01955 0.00000 0.02027 2.00986 A52 2.12008 0.00034 0.00020 0.00000 -0.00137 2.11871 A53 2.12370 -0.00257 0.00597 0.00000 0.00435 2.12805 A54 2.03064 0.00176 -0.01384 0.00000 -0.01825 2.01240 A55 0.92309 0.00274 -0.02518 0.00000 -0.02548 0.89761 A56 1.05853 0.00200 -0.03249 0.00000 -0.03191 1.02662 A57 1.83265 -0.00075 -0.07827 0.00000 -0.08060 1.75205 A58 1.87101 0.00067 0.00691 0.00000 0.00645 1.87747 A59 0.80486 -0.00041 -0.01379 0.00000 -0.01417 0.79069 A60 0.81602 0.00106 -0.04275 0.00000 -0.03976 0.77626 A61 2.13225 0.00065 -0.01555 0.00000 -0.01567 2.11658 A62 1.06892 0.00097 -0.02665 0.00000 -0.02563 1.04329 A63 1.01889 0.00042 -0.02819 0.00000 -0.02656 0.99232 A64 2.06719 -0.00230 -0.08435 0.00000 -0.08498 1.98221 A65 1.47930 0.00095 0.00608 0.00000 0.00586 1.48517 A66 1.71896 0.00136 -0.00134 0.00000 -0.00103 1.71793 A67 1.90180 -0.00019 -0.00768 0.00000 -0.00780 1.89400 A68 1.95542 0.00046 -0.01686 0.00000 -0.01548 1.93994 A69 1.48899 -0.00028 0.01357 0.00000 0.01209 1.50108 A70 2.15582 0.00035 -0.00970 0.00000 -0.01253 2.14329 A71 2.05851 -0.00011 0.00097 0.00000 0.00038 2.05890 A72 2.06274 -0.00048 0.00336 0.00000 0.00118 2.06392 A73 0.82343 0.00273 -0.00956 0.00000 -0.01062 0.81281 A74 0.83268 0.00177 -0.00487 0.00000 -0.00590 0.82678 A75 2.24844 0.00161 -0.00811 0.00000 -0.00919 2.23925 A76 0.76547 0.00143 -0.02421 0.00000 -0.02444 0.74103 A77 2.04128 0.00299 0.07459 0.00000 0.07557 2.11684 A78 1.52688 -0.00109 -0.00407 0.00000 -0.00412 1.52276 A79 1.28494 0.00274 0.02948 0.00000 0.02688 1.31183 A80 1.47575 -0.00014 -0.00606 0.00000 -0.00583 1.46992 A81 1.99921 0.00292 0.01874 0.00000 0.01474 2.01396 A82 2.10420 0.00006 -0.01077 0.00000 -0.01444 2.08976 A83 2.16028 -0.00372 0.02855 0.00000 0.02019 2.18047 A84 2.00213 0.00287 -0.03232 0.00000 -0.03516 1.96697 D1 -3.13477 0.00012 0.00432 0.00000 0.00374 -3.13102 D2 0.12519 0.00240 0.08228 0.00000 0.08214 0.20733 D3 2.23135 0.00234 0.02987 0.00000 0.03181 2.26317 D4 1.89797 0.00172 0.03500 0.00000 0.03625 1.93422 D5 -0.20099 -0.00480 -0.13341 0.00000 -0.13803 -0.33903 D6 3.05896 -0.00252 -0.05545 0.00000 -0.05964 2.99932 D7 -1.11806 -0.00258 -0.10785 0.00000 -0.10996 -1.22802 D8 -1.45144 -0.00320 -0.10273 0.00000 -0.10552 -1.55697 D9 1.32933 -0.00074 -0.03861 0.00000 -0.03831 1.29102 D10 -1.69390 0.00154 0.03935 0.00000 0.04009 -1.65381 D11 0.41227 0.00149 -0.01306 0.00000 -0.01024 0.40202 D12 0.07888 0.00086 -0.00793 0.00000 -0.00580 0.07308 D13 -2.50881 -0.00032 -0.02321 0.00000 -0.02389 -2.53270 D14 -2.97810 0.00010 -0.00784 0.00000 -0.00977 -2.98787 D15 -2.06529 -0.00069 -0.04540 0.00000 -0.04406 -2.10935 D16 2.00999 -0.00006 -0.00479 0.00000 -0.00477 2.00521 D17 -3.08591 0.00001 -0.00747 0.00000 -0.00767 -3.09357 D18 2.72799 0.00043 0.00791 0.00000 0.00645 2.73444 D19 -2.64239 -0.00036 -0.02966 0.00000 -0.02784 -2.67022 D20 1.43289 0.00027 0.01095 0.00000 0.01145 1.44434 D21 -2.02565 -0.00041 -0.03242 0.00000 -0.03242 -2.05808 D22 -2.49494 0.00001 -0.01705 0.00000 -0.01830 -2.51324 D23 -1.58213 -0.00079 -0.05461 0.00000 -0.05259 -1.63472 D24 2.49315 -0.00016 -0.01400 0.00000 -0.01330 2.47984 D25 -3.09775 0.00012 0.02879 0.00000 0.02860 -3.06915 D26 0.19086 0.00369 0.12562 0.00000 0.12640 0.31726 D27 -1.38039 0.00259 0.09235 0.00000 0.09263 -1.28776 D28 -0.07434 -0.00218 -0.04902 0.00000 -0.04971 -0.12405 D29 -3.06892 0.00139 0.04781 0.00000 0.04809 -3.02083 D30 1.64302 0.00029 0.01454 0.00000 0.01432 1.65734 D31 -2.12607 -0.00279 -0.04019 0.00000 -0.04062 -2.16669 D32 1.16254 0.00077 0.05663 0.00000 0.05718 1.21971 D33 -0.40871 -0.00032 0.02337 0.00000 0.02341 -0.38530 D34 -1.76675 -0.00202 -0.05789 0.00000 -0.05701 -1.82376 D35 1.52185 0.00154 0.03893 0.00000 0.04079 1.56264 D36 -0.04939 0.00044 0.00567 0.00000 0.00702 -0.04237 D37 -2.65986 -0.00028 -0.01287 0.00000 -0.01386 -2.67372 D38 -1.67786 0.00097 -0.00587 0.00000 -0.00646 -1.68432 D39 -2.13742 -0.00015 -0.00588 0.00000 -0.00532 -2.14274 D40 1.46271 -0.00080 -0.01125 0.00000 -0.01186 1.45085 D41 2.44472 0.00045 -0.00425 0.00000 -0.00446 2.44025 D42 1.98515 -0.00067 -0.00426 0.00000 -0.00332 1.98183 D43 -3.09079 0.00081 -0.00487 0.00000 -0.00513 -3.09592 D44 -2.10879 0.00205 0.00213 0.00000 0.00226 -2.10652 D45 -2.56835 0.00094 0.00212 0.00000 0.00340 -2.56495 D46 2.75674 0.00106 -0.01360 0.00000 -0.01369 2.74304 D47 -2.54445 0.00231 -0.00660 0.00000 -0.00630 -2.55074 D48 -3.00401 0.00119 -0.00660 0.00000 -0.00516 -3.00916 D49 2.41583 -0.00012 -0.02113 0.00000 -0.01992 2.39591 D50 -2.39075 0.00000 -0.01799 0.00000 -0.01596 -2.40671 D51 3.13139 -0.00004 -0.00037 0.00000 -0.00027 3.13113 D52 1.68234 -0.00017 -0.00464 0.00000 -0.00533 1.67701 D53 -3.12424 -0.00005 -0.00150 0.00000 -0.00138 -3.12561 D54 2.39791 -0.00009 0.01612 0.00000 0.01432 2.41222 D55 -3.14060 0.00006 0.00009 0.00000 -0.00006 -3.14065 D56 -1.66399 0.00018 0.00323 0.00000 0.00390 -1.66009 D57 -2.42503 0.00014 0.02085 0.00000 0.01960 -2.40544 D58 -1.02005 0.00317 0.02406 0.00000 0.02402 -0.99603 D59 2.65462 0.00042 0.02954 0.00000 0.02768 2.68230 D60 1.59131 0.00074 0.05704 0.00000 0.05471 1.64602 D61 2.04978 0.00074 0.04554 0.00000 0.04414 2.09392 D62 -1.41600 -0.00023 -0.01308 0.00000 -0.01357 -1.42958 D63 -2.47932 0.00009 0.01442 0.00000 0.01346 -2.46586 D64 -2.02085 0.00009 0.00292 0.00000 0.00289 -2.01796 D65 3.10924 -0.00004 0.00516 0.00000 0.00541 3.11465 D66 2.04592 0.00029 0.03266 0.00000 0.03244 2.07837 D67 2.50440 0.00029 0.02116 0.00000 0.02187 2.52627 D68 -2.70170 -0.00053 -0.00995 0.00000 -0.00833 -2.71003 D69 2.51817 -0.00020 0.01755 0.00000 0.01870 2.53686 D70 2.97664 -0.00020 0.00605 0.00000 0.00813 2.98477 D71 -1.99333 -0.00224 0.03029 0.00000 0.03377 -1.95956 D72 2.56594 -0.00093 -0.00319 0.00000 -0.00449 2.56145 D73 3.00186 -0.00110 0.00592 0.00000 0.00435 3.00620 D74 2.11334 0.00024 0.00724 0.00000 0.00679 2.12013 D75 -2.01394 0.00074 0.00449 0.00000 0.00357 -2.01037 D76 3.11174 -0.00107 0.00382 0.00000 0.00411 3.11585 D77 -2.73553 -0.00124 0.01293 0.00000 0.01294 -2.72258 D78 2.65914 0.00011 0.01424 0.00000 0.01539 2.67453 D79 -1.46814 0.00060 0.01150 0.00000 0.01216 -1.45597 D80 2.12963 -0.00208 -0.00469 0.00000 -0.00490 2.12473 D81 2.56554 -0.00226 0.00442 0.00000 0.00394 2.56948 D82 1.67703 -0.00091 0.00574 0.00000 0.00638 1.68341 D83 -2.45025 -0.00042 0.00299 0.00000 0.00316 -2.44709 D84 -1.97953 -0.00228 0.03029 0.00000 0.03361 -1.94593 D85 -1.04999 0.00320 0.02676 0.00000 0.02669 -1.02330 D86 0.44222 0.00024 -0.02627 0.00000 -0.02635 0.41586 D87 0.08937 -0.00052 -0.00912 0.00000 -0.01043 0.07893 D88 1.42406 -0.00285 -0.09613 0.00000 -0.09669 1.32736 D89 -1.59661 -0.00039 -0.01647 0.00000 -0.01639 -1.61300 D90 2.11964 0.00304 0.04348 0.00000 0.04403 2.16366 D91 1.76679 0.00228 0.06063 0.00000 0.05995 1.82673 D92 3.10147 -0.00005 -0.02638 0.00000 -0.02631 3.07516 D93 0.08081 0.00240 0.05328 0.00000 0.05399 0.13480 D94 -1.16902 -0.00073 -0.05337 0.00000 -0.05371 -1.22273 D95 -1.52188 -0.00150 -0.03622 0.00000 -0.03779 -1.55966 D96 -0.18719 -0.00382 -0.12323 0.00000 -0.12405 -0.31123 D97 3.07533 -0.00137 -0.04357 0.00000 -0.04374 3.03159 D98 -0.39335 -0.00142 0.01092 0.00000 0.00801 -0.38535 D99 -2.20972 -0.00220 -0.03080 0.00000 -0.03271 -2.24243 D100 1.13699 0.00227 0.10517 0.00000 0.10740 1.24439 D101 -0.05337 -0.00088 0.00446 0.00000 0.00243 -0.05094 D102 -1.86974 -0.00166 -0.03725 0.00000 -0.03828 -1.90802 D103 1.47698 0.00282 0.09872 0.00000 0.10183 1.57880 D104 -1.32974 0.00101 0.03895 0.00000 0.03868 -1.29106 D105 3.13708 0.00023 -0.00276 0.00000 -0.00203 3.13505 D106 0.20061 0.00471 0.13320 0.00000 0.13808 0.33868 D107 1.69066 -0.00142 -0.04094 0.00000 -0.04190 1.64876 D108 -0.12571 -0.00220 -0.08265 0.00000 -0.08261 -0.20832 D109 -3.06218 0.00227 0.05331 0.00000 0.05750 -3.00468 Item Value Threshold Converged? Maximum Force 0.010832 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.160110 0.001800 NO RMS Displacement 0.029171 0.001200 NO Predicted change in Energy=-6.633652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.088203 2.608019 0.632581 2 6 0 2.805878 2.014940 -0.352190 3 1 0 2.006155 2.133392 1.599248 4 1 0 1.831239 3.648834 0.662865 5 6 0 2.955097 2.554950 -1.562738 6 1 0 3.116423 0.993870 -0.211221 7 1 0 3.466996 2.039932 -2.335123 8 1 0 2.774288 3.576793 -1.749691 9 6 0 0.104310 2.154477 -0.189722 10 6 0 0.257340 2.708793 -1.394764 11 1 0 -0.401143 2.662150 0.591336 12 1 0 0.277361 1.126765 -0.021919 13 6 0 0.958966 2.121343 -2.385375 14 1 0 -0.034876 3.737861 -1.518035 15 1 0 1.045985 2.611698 -3.343841 16 1 0 1.200698 1.078125 -2.431034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355203 0.000000 3 H 1.080022 2.112274 0.000000 4 H 1.072494 2.156355 1.789964 0.000000 5 C 2.360878 1.333905 3.328116 2.722673 0.000000 6 H 2.091582 1.076520 2.410187 3.076452 2.071135 7 H 3.321303 2.090388 4.197864 3.775208 1.060123 8 H 2.661664 2.096041 3.726772 2.591324 1.054422 9 C 2.194929 2.710044 2.611106 2.437682 3.189442 10 C 2.733558 2.839620 3.514761 2.755844 2.707356 11 H 2.490276 3.405012 2.662809 2.441760 3.989470 12 H 2.429327 2.700247 2.574919 3.040444 3.403543 13 C 3.258847 2.748863 4.119947 3.519355 2.202110 14 H 3.226322 3.521013 4.056794 2.871696 3.215776 15 H 4.110737 3.521834 5.058144 4.212596 2.611562 16 H 3.537510 2.788516 4.243291 4.071651 2.452115 6 7 8 9 10 6 H 0.000000 7 H 2.393347 0.000000 8 H 3.025796 1.784521 0.000000 9 C 3.228049 3.990429 3.403714 0.000000 10 C 3.537809 3.410798 2.685968 1.335219 0.000000 11 H 3.974988 4.890175 4.049733 1.059843 2.092932 12 H 2.848468 4.044571 3.901599 1.055603 2.094735 13 C 3.263857 2.509855 2.412016 2.356358 1.348587 14 H 4.378120 3.976644 2.823298 2.071447 1.076831 15 H 4.088690 2.684348 2.541604 3.323291 2.104826 16 H 2.933373 2.463814 3.030471 2.717366 2.150084 11 12 13 14 15 11 H 0.000000 12 H 1.787137 0.000000 13 C 3.317103 2.653242 0.000000 14 H 2.395986 3.025505 2.086415 0.000000 15 H 4.193130 3.719001 1.080128 2.402096 0.000000 16 H 3.769582 2.580456 1.071832 3.071548 1.791368 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 -1.256378 -1.003137 -0.253227 2 6 0 -1.372702 0.229775 0.297201 3 1 0 -1.704756 -1.855332 0.235821 4 1 0 -1.021741 -1.196252 -1.281767 5 6 0 -0.852465 1.322913 -0.262894 6 1 0 -1.741738 0.304035 1.305761 7 1 0 -0.901715 2.264979 0.220788 8 1 0 -0.570060 1.355401 -1.278275 9 6 0 0.850539 -1.319746 0.274386 10 6 0 1.365085 -0.229783 -0.300098 11 1 0 0.889548 -2.265620 -0.202130 12 1 0 0.584559 -1.339745 1.295734 13 6 0 1.265662 0.999575 0.245319 14 1 0 1.709502 -0.309858 -1.317217 15 1 0 1.705997 1.846855 -0.259557 16 1 0 1.051958 1.197956 1.276725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7360438 3.8080109 2.4284097 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0860573536 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) = -231.602210071 A.U. after 14 cycles Convg = 0.8814D-08 -V/T = 1.9997 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 -0.030848208 0.001144699 0.024996097 2 6 0.021548659 -0.018004600 0.024879111 3 1 -0.000216387 -0.000099937 -0.003462192 4 1 0.009972921 0.002054531 -0.004929509 5 6 -0.013151415 0.004510179 -0.046522758 6 1 -0.000291816 0.000182376 0.001684988 7 1 0.010685884 -0.003221634 -0.005838619 8 1 0.005318453 0.015386200 0.001924572 9 6 0.015890602 -0.005439110 0.048075763 10 6 -0.024193888 0.021023911 -0.021805824 11 1 -0.011400653 0.002997355 0.005677241 12 1 -0.005374448 -0.014461960 -0.001671749 13 6 0.030543260 -0.003004949 -0.029584908 14 1 -0.000101327 -0.000368890 -0.001751002 15 1 0.000610554 -0.000420978 0.003328579 16 1 -0.008992191 -0.002277195 0.005000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.048075763 RMS 0.016049760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029199086 RMS 0.004649129 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01434 0.01844 0.01927 0.02503 0.02917 Eigenvalues --- 0.03391 0.03849 0.03949 0.04088 0.04265 Eigenvalues --- 0.04553 0.04720 0.04768 0.05322 0.05370 Eigenvalues --- 0.05563 0.05917 0.06375 0.06379 0.06474 Eigenvalues --- 0.07070 0.08373 0.09138 0.09532 0.09854 Eigenvalues --- 0.10782 0.26112 0.26243 0.26704 0.26784 Eigenvalues --- 0.27619 0.28452 0.29540 0.29999 0.31963 Eigenvalues --- 0.32472 0.32879 0.36525 0.36526 0.39510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.47573722D-02 EMin= 1.43449787D-02 Quartic linear search produced a step of 0.02008. Iteration 1 RMS(Cart)= 0.01643962 RMS(Int)= 0.00044544 Iteration 2 RMS(Cart)= 0.00017813 RMS(Int)= 0.00027530 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00027530 Iteration 1 RMS(Cart)= 0.00001181 RMS(Int)= 0.00004619 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00004978 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00005698 Iteration 4 RMS(Cart)= 0.00000599 RMS(Int)= 0.00006461 Iteration 5 RMS(Cart)= 0.00000478 RMS(Int)= 0.00007151 Iteration 6 RMS(Cart)= 0.00000381 RMS(Int)= 0.00007739 Iteration 7 RMS(Cart)= 0.00000304 RMS(Int)= 0.00008228 Iteration 8 RMS(Cart)= 0.00000242 RMS(Int)= 0.00008627 Iteration 9 RMS(Cart)= 0.00000193 RMS(Int)= 0.00008951 Iteration 10 RMS(Cart)= 0.00000154 RMS(Int)= 0.00009213 Iteration 11 RMS(Cart)= 0.00000123 RMS(Int)= 0.00009423 Iteration 12 RMS(Cart)= 0.00000098 RMS(Int)= 0.00009592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 0.01669 -0.00042 0.03466 0.03412 2.59508 R2 2.04095 0.00091 0.00013 -0.00537 -0.00509 2.03586 R3 2.02672 -0.00066 0.00002 -0.00233 -0.00225 2.02447 R4 4.14782 -0.00668 0.00000 0.00000 -0.00007 4.14775 R5 5.16568 0.00921 -0.00104 0.04662 0.04529 5.21096 R6 4.70594 0.00050 0.00232 0.05760 0.06014 4.76607 R7 4.59076 0.00144 0.00094 0.04360 0.04464 4.63541 R8 2.52072 0.02882 -0.00082 0.06946 0.06837 2.58908 R9 2.03433 -0.00004 0.00001 0.00003 0.00005 2.03438 R10 5.12124 0.00511 0.00349 0.07952 0.08321 5.20445 R11 5.36610 0.00449 0.00284 0.08823 0.09130 5.45740 R12 5.10273 0.00571 0.00487 0.11501 0.12036 5.22309 R13 5.19460 0.00981 -0.00116 0.04656 0.04513 5.23973 R14 5.26953 0.00540 0.00048 0.04815 0.04937 5.31890 R15 4.93427 -0.00694 -0.00017 -0.01516 -0.01553 4.91875 R16 4.60655 -0.00073 0.00110 0.03138 0.03333 4.63988 R17 5.20779 0.00493 0.00069 0.05187 0.05334 5.26113 R18 2.00334 0.00930 -0.00017 0.01980 0.01962 2.02297 R19 1.99257 0.00765 -0.00031 0.02178 0.02140 2.01397 R20 5.11616 0.00594 0.00351 0.08128 0.08504 5.20120 R21 4.16138 -0.00636 0.00000 0.00000 -0.00007 4.16132 R22 4.93514 -0.00650 -0.00020 -0.01529 -0.01570 4.91943 R23 4.63383 -0.00081 0.00103 0.02756 0.02947 4.66329 R24 4.74294 0.00017 0.00217 0.05218 0.05457 4.79750 R25 5.07574 0.00608 0.00510 0.11708 0.12270 5.19845 R26 4.55805 0.00165 0.00118 0.04658 0.04788 4.60593 R27 2.52320 0.02920 -0.00080 0.07056 0.06950 2.59270 R28 2.00281 0.00913 -0.00017 0.01973 0.01957 2.02238 R29 1.99480 0.00723 -0.00029 0.02027 0.01990 2.01470 R30 2.54846 0.01956 -0.00052 0.04114 0.04056 2.58902 R31 2.03492 -0.00012 0.00002 -0.00012 -0.00010 2.03482 R32 2.04115 0.00073 0.00013 -0.00567 -0.00539 2.03575 R33 2.02547 -0.00055 0.00001 -0.00182 -0.00174 2.02372 A1 2.09244 0.00127 -0.00027 0.00489 0.00443 2.09686 A2 2.17987 -0.00893 0.00040 -0.03527 -0.03562 2.14424 A3 2.12569 0.00252 0.00147 0.02665 0.02804 2.15373 A4 1.96384 0.00664 -0.00073 0.01635 0.01528 1.97912 A5 2.25123 0.00467 -0.00018 0.00303 0.00264 2.25387 A6 1.51921 -0.00189 -0.00006 -0.00724 -0.00733 1.51188 A7 1.48725 -0.00030 -0.00009 -0.00369 -0.00370 1.48355 A8 1.30764 0.00432 0.00057 0.02600 0.02714 1.33478 A9 2.00506 0.00567 0.00036 0.02080 0.02145 2.02651 A10 0.81947 0.00687 -0.00023 0.00901 0.00858 0.82806 A11 0.82768 0.00485 -0.00013 0.00644 0.00603 0.83371 A12 0.74315 0.00391 -0.00047 0.00004 -0.00064 0.74251 A13 2.14306 0.00307 -0.00025 0.00584 0.00508 2.14814 A14 2.06315 -0.00216 0.00002 -0.00973 -0.00978 2.05337 A15 1.73627 0.00419 -0.00158 -0.01349 -0.01514 1.72113 A16 1.96482 0.00112 -0.00166 -0.02902 -0.03081 1.93401 A17 2.06071 -0.00099 0.00002 -0.00177 -0.00175 2.05896 A18 1.71639 0.00444 -0.00001 0.00311 0.00302 1.71941 A19 1.92721 0.00317 -0.00027 -0.00589 -0.00627 1.92093 A20 1.90557 -0.00077 -0.00015 -0.00424 -0.00440 1.90117 A21 2.13974 0.00179 -0.00034 -0.00253 -0.00297 2.13677 A22 1.51289 -0.00182 0.00024 -0.00089 -0.00057 1.51232 A23 1.90434 0.00060 0.00011 0.00461 0.00470 1.90904 A24 1.51580 0.00107 0.00009 0.00788 0.00807 1.52387 A25 0.89255 0.00851 -0.00051 0.01091 0.01010 0.90264 A26 1.03346 0.00487 -0.00049 -0.00360 -0.00437 1.02909 A27 0.77398 0.00471 -0.00079 -0.00213 -0.00313 0.77085 A28 0.78377 0.00082 -0.00028 -0.01104 -0.01157 0.77220 A29 1.01696 0.00732 -0.00063 0.00565 0.00466 1.02162 A30 0.97840 0.00400 -0.00050 -0.00625 -0.00703 0.97137 A31 2.11595 0.00189 -0.00005 0.00145 0.00116 2.11710 A32 2.13418 -0.00581 0.00014 -0.01606 -0.01635 2.11783 A33 2.14833 -0.00037 -0.00027 0.00270 0.00228 2.15061 A34 2.00912 0.00348 -0.00040 0.00381 0.00272 2.01184 A35 2.15792 0.00450 0.00067 0.02249 0.02295 2.18086 A36 1.43705 0.00019 0.00108 0.02006 0.02122 1.45826 A37 1.36423 0.00358 0.00109 0.03362 0.03479 1.39902 A38 1.30017 0.00319 0.00056 0.02300 0.02364 1.32381 A39 1.98034 0.00350 0.00052 0.02057 0.02077 2.00111 A40 0.81296 0.00427 -0.00046 0.00216 0.00145 0.81441 A41 0.85432 0.00114 -0.00049 -0.01170 -0.01254 0.84178 A42 0.72057 0.00242 -0.00019 0.00249 0.00213 0.72270 A43 0.81560 0.00378 -0.00043 0.00063 -0.00006 0.81554 A44 0.85835 0.00067 -0.00049 -0.01325 -0.01407 0.84429 A45 2.14631 0.00436 0.00076 0.02418 0.02473 2.17104 A46 0.72171 0.00247 -0.00021 0.00232 0.00193 0.72364 A47 2.13911 -0.00048 -0.00022 0.00259 0.00220 2.14132 A48 1.41650 0.00067 0.00115 0.02371 0.02493 1.44143 A49 1.33236 0.00314 0.00047 0.02094 0.02150 1.35386 A50 1.35560 0.00390 0.00115 0.03629 0.03751 1.39311 A51 2.00986 0.00342 0.00041 0.01833 0.01842 2.02828 A52 2.11871 0.00145 -0.00003 0.00045 0.00016 2.11887 A53 2.12805 -0.00547 0.00009 -0.01490 -0.01524 2.11281 A54 2.01240 0.00354 -0.00037 0.00330 0.00219 2.01459 A55 0.89761 0.00800 -0.00051 0.00934 0.00851 0.90613 A56 1.02662 0.00699 -0.00064 0.00407 0.00305 1.02967 A57 1.75205 0.00365 -0.00162 -0.01563 -0.01727 1.73478 A58 1.87747 0.00088 0.00013 0.00583 0.00591 1.88337 A59 0.79069 0.00036 -0.00028 -0.01279 -0.01331 0.77738 A60 0.77626 0.00465 -0.00080 -0.00243 -0.00345 0.77281 A61 2.11658 0.00177 -0.00031 -0.00181 -0.00223 2.11435 A62 1.04329 0.00444 -0.00051 -0.00564 -0.00644 1.03685 A63 0.99232 0.00365 -0.00053 -0.00861 -0.00941 0.98292 A64 1.98221 0.00063 -0.00171 -0.03162 -0.03338 1.94883 A65 1.48517 0.00134 0.00012 0.00933 0.00954 1.49471 A66 1.71793 0.00396 -0.00002 0.00202 0.00193 1.71986 A67 1.89400 -0.00047 -0.00016 -0.00310 -0.00328 1.89072 A68 1.93994 0.00288 -0.00031 -0.00731 -0.00775 1.93219 A69 1.50108 -0.00163 0.00024 -0.00024 0.00008 1.50115 A70 2.14329 0.00270 -0.00025 0.00553 0.00476 2.14805 A71 2.05890 -0.00077 0.00001 -0.00211 -0.00212 2.05678 A72 2.06392 -0.00204 0.00002 -0.00936 -0.00939 2.05453 A73 0.81281 0.00684 -0.00021 0.00938 0.00898 0.82180 A74 0.82678 0.00469 -0.00012 0.00614 0.00572 0.83250 A75 2.23925 0.00460 -0.00018 0.00275 0.00234 2.24160 A76 0.74103 0.00403 -0.00049 0.00074 0.00005 0.74108 A77 2.11684 0.00207 0.00152 0.02623 0.02763 2.14447 A78 1.52276 -0.00187 -0.00008 -0.00830 -0.00843 1.51434 A79 1.31183 0.00416 0.00054 0.02409 0.02521 1.33704 A80 1.46992 -0.00017 -0.00012 -0.00307 -0.00310 1.46682 A81 2.01396 0.00573 0.00030 0.01941 0.01994 2.03390 A82 2.08976 0.00161 -0.00029 0.00672 0.00627 2.09602 A83 2.18047 -0.00919 0.00041 -0.03586 -0.03610 2.14438 A84 1.96697 0.00677 -0.00071 0.01627 0.01526 1.98223 D1 -3.13102 0.00042 0.00008 -0.01206 -0.01196 3.14021 D2 0.20733 0.00097 0.00165 0.02214 0.02361 0.23094 D3 2.26317 0.00360 0.00064 0.01386 0.01458 2.27775 D4 1.93422 0.00188 0.00073 0.00935 0.01047 1.94469 D5 -0.33903 -0.00186 -0.00277 -0.05906 -0.06097 -0.40000 D6 2.99932 -0.00131 -0.00120 -0.02485 -0.02540 2.97392 D7 -1.22802 0.00132 -0.00221 -0.03314 -0.03443 -1.26245 D8 -1.55697 -0.00040 -0.00212 -0.03765 -0.03855 -1.59551 D9 1.29102 0.00007 -0.00077 -0.02674 -0.02767 1.26335 D10 -1.65381 0.00063 0.00080 0.00746 0.00789 -1.64592 D11 0.40202 0.00326 -0.00021 -0.00082 -0.00113 0.40089 D12 0.07308 0.00154 -0.00012 -0.00533 -0.00525 0.06783 D13 -2.53270 0.00039 -0.00048 -0.01054 -0.01101 -2.54371 D14 -2.98787 0.00103 -0.00020 -0.00630 -0.00659 -2.99446 D15 -2.10935 0.00013 -0.00088 -0.01986 -0.02076 -2.13012 D16 2.00521 0.00021 -0.00010 -0.00383 -0.00398 2.00124 D17 -3.09357 0.00018 -0.00015 -0.00448 -0.00459 -3.09817 D18 2.73444 0.00081 0.00013 -0.00024 -0.00017 2.73427 D19 -2.67022 -0.00009 -0.00056 -0.01379 -0.01435 -2.68457 D20 1.44434 0.00000 0.00023 0.00223 0.00244 1.44678 D21 -2.05808 -0.00026 -0.00065 -0.01253 -0.01311 -2.07119 D22 -2.51324 0.00037 -0.00037 -0.00829 -0.00869 -2.52194 D23 -1.63472 -0.00053 -0.00106 -0.02185 -0.02287 -1.65759 D24 2.47984 -0.00044 -0.00027 -0.00583 -0.00608 2.47376 D25 -3.06915 -0.00060 0.00057 0.00580 0.00645 -3.06269 D26 0.31726 0.00109 0.00254 0.05964 0.06185 0.37911 D27 -1.28776 0.00090 0.00186 0.03738 0.03936 -1.24839 D28 -0.12405 -0.00128 -0.00100 -0.02921 -0.03007 -0.15412 D29 -3.02083 0.00041 0.00097 0.02463 0.02532 -2.99551 D30 1.65734 0.00022 0.00029 0.00237 0.00284 1.66017 D31 -2.16669 -0.00291 -0.00082 -0.02537 -0.02600 -2.19269 D32 1.21971 -0.00121 0.00115 0.02847 0.02940 1.24911 D33 -0.38530 -0.00141 0.00047 0.00621 0.00691 -0.37839 D34 -1.82376 -0.00048 -0.00114 -0.02388 -0.02495 -1.84872 D35 1.56264 0.00121 0.00082 0.02996 0.03044 1.59309 D36 -0.04237 0.00102 0.00014 0.00770 0.00796 -0.03442 D37 -2.67372 -0.00037 -0.00028 -0.01038 -0.01075 -2.68447 D38 -1.68432 0.00123 -0.00013 0.00009 -0.00016 -1.68448 D39 -2.14274 -0.00024 -0.00011 -0.00447 -0.00450 -2.14725 D40 1.45085 -0.00122 -0.00024 -0.00824 -0.00852 1.44233 D41 2.44025 0.00037 -0.00009 0.00223 0.00207 2.44232 D42 1.98183 -0.00109 -0.00007 -0.00234 -0.00228 1.97955 D43 -3.09592 0.00200 -0.00010 0.00337 0.00302 -3.09290 D44 -2.10652 0.00359 0.00005 0.01384 0.01361 -2.09291 D45 -2.56495 0.00213 0.00007 0.00928 0.00927 -2.55568 D46 2.74304 0.00328 -0.00027 0.00297 0.00267 2.74571 D47 -2.55074 0.00488 -0.00013 0.01345 0.01326 -2.53749 D48 -3.00916 0.00341 -0.00010 0.00888 0.00891 -3.00025 D49 2.39591 -0.00028 -0.00040 -0.00177 -0.00217 2.39374 D50 -2.40671 0.00136 -0.00032 -0.00218 -0.00253 -2.40924 D51 3.13113 -0.00010 -0.00001 -0.00063 -0.00064 3.13049 D52 1.67701 -0.00161 -0.00011 -0.00072 -0.00080 1.67621 D53 -3.12561 0.00003 -0.00003 -0.00113 -0.00116 -3.12677 D54 2.41222 -0.00143 0.00029 0.00042 0.00073 2.41296 D55 -3.14065 0.00015 0.00000 0.00082 0.00083 -3.13982 D56 -1.66009 0.00179 0.00008 0.00041 0.00047 -1.65962 D57 -2.40544 0.00033 0.00039 0.00196 0.00236 -2.40308 D58 -0.99603 0.00442 0.00048 0.01631 0.01693 -0.97910 D59 2.68230 0.00017 0.00056 0.01338 0.01395 2.69626 D60 1.64602 0.00034 0.00110 0.02048 0.02155 1.66757 D61 2.09392 -0.00010 0.00089 0.02087 0.02179 2.11571 D62 -1.42958 0.00020 -0.00027 -0.00295 -0.00319 -1.43277 D63 -2.46586 0.00037 0.00027 0.00415 0.00441 -2.46146 D64 -2.01796 -0.00007 0.00006 0.00453 0.00464 -2.01332 D65 3.11465 -0.00017 0.00011 0.00373 0.00381 3.11847 D66 2.07837 0.00000 0.00065 0.01083 0.01141 2.08978 D67 2.52627 -0.00044 0.00044 0.01122 0.01165 2.53792 D68 -2.71003 -0.00099 -0.00017 -0.00143 -0.00150 -2.71154 D69 2.53686 -0.00082 0.00038 0.00567 0.00610 2.54296 D70 2.98477 -0.00126 0.00016 0.00605 0.00633 2.99110 D71 -1.95956 -0.00479 0.00068 -0.01627 -0.01524 -1.97480 D72 2.56145 -0.00215 -0.00009 -0.00916 -0.00916 2.55229 D73 3.00620 -0.00326 0.00009 -0.00824 -0.00829 2.99792 D74 2.12013 0.00022 0.00014 0.00546 0.00554 2.12567 D75 -2.01037 0.00115 0.00007 0.00286 0.00281 -2.00756 D76 3.11585 -0.00256 0.00008 -0.00525 -0.00490 3.11095 D77 -2.72258 -0.00367 0.00026 -0.00432 -0.00403 -2.72661 D78 2.67453 -0.00018 0.00031 0.00937 0.00980 2.68433 D79 -1.45597 0.00074 0.00024 0.00677 0.00707 -1.44890 D80 2.12473 -0.00360 -0.00010 -0.01449 -0.01430 2.11043 D81 2.56948 -0.00471 0.00008 -0.01356 -0.01343 2.55605 D82 1.68341 -0.00123 0.00013 0.00013 0.00040 1.68381 D83 -2.44709 -0.00030 0.00006 -0.00247 -0.00233 -2.44942 D84 -1.94593 -0.00492 0.00067 -0.01680 -0.01582 -1.96175 D85 -1.02330 0.00439 0.00054 0.01787 0.01850 -1.00480 D86 0.41586 0.00142 -0.00053 -0.00782 -0.00860 0.40726 D87 0.07893 -0.00098 -0.00021 -0.01003 -0.01036 0.06857 D88 1.32736 -0.00119 -0.00194 -0.04020 -0.04221 1.28515 D89 -1.61300 -0.00032 -0.00033 -0.00452 -0.00502 -1.61802 D90 2.16366 0.00311 0.00088 0.02751 0.02817 2.19183 D91 1.82673 0.00071 0.00120 0.02530 0.02641 1.85314 D92 3.07516 0.00051 -0.00053 -0.00487 -0.00544 3.06972 D93 0.13480 0.00137 0.00108 0.03081 0.03175 0.16655 D94 -1.22273 0.00120 -0.00108 -0.02789 -0.02881 -1.25154 D95 -1.55966 -0.00120 -0.00076 -0.03010 -0.03056 -1.59023 D96 -0.31123 -0.00141 -0.00249 -0.06027 -0.06242 -0.37365 D97 3.03159 -0.00054 -0.00088 -0.02459 -0.02522 3.00637 D98 -0.38535 -0.00306 0.00016 0.00099 0.00125 -0.38410 D99 -2.24243 -0.00333 -0.00066 -0.01306 -0.01383 -2.25626 D100 1.24439 -0.00176 0.00216 0.03028 0.03153 1.27593 D101 -0.05094 -0.00142 0.00005 0.00499 0.00484 -0.04610 D102 -1.90802 -0.00169 -0.00077 -0.00907 -0.01023 -1.91826 D103 1.57880 -0.00012 0.00204 0.03428 0.03513 1.61393 D104 -1.29106 0.00030 0.00078 0.02789 0.02881 -1.26225 D105 3.13505 0.00004 -0.00004 0.01383 0.01373 -3.13441 D106 0.33868 0.00160 0.00277 0.05718 0.05910 0.39778 D107 1.64876 -0.00042 -0.00084 -0.00709 -0.00755 1.64121 D108 -0.20832 -0.00069 -0.00166 -0.02114 -0.02263 -0.23095 D109 -3.00468 0.00088 0.00115 0.02220 0.02274 -2.98195 Item Value Threshold Converged? Maximum Force 0.027449 0.000450 NO RMS Force 0.004461 0.000300 NO Maximum Displacement 0.079245 0.001800 NO RMS Displacement 0.016427 0.001200 NO Predicted change in Energy=-8.455318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.078207 2.599778 0.644521 2 6 0 2.828845 2.014109 -0.345111 3 1 0 1.995250 2.129824 1.610390 4 1 0 1.852535 3.646924 0.660162 5 6 0 2.974166 2.557770 -1.594288 6 1 0 3.138042 0.993230 -0.199667 7 1 0 3.506938 2.042362 -2.366620 8 1 0 2.811059 3.596324 -1.769277 9 6 0 0.084646 2.151866 -0.157133 10 6 0 0.232817 2.710397 -1.401507 11 1 0 -0.443077 2.660096 0.622953 12 1 0 0.240208 1.108857 -0.000371 13 6 0 0.969886 2.128684 -2.399192 14 1 0 -0.058887 3.739032 -1.529065 15 1 0 1.059497 2.613134 -3.357210 16 1 0 1.182788 1.079553 -2.428209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373258 0.000000 3 H 1.077331 2.128909 0.000000 4 H 1.071301 2.151706 1.795798 0.000000 5 C 2.411798 1.370084 3.378073 2.743512 0.000000 6 H 2.101642 1.076545 2.423660 3.071469 2.102286 7 H 3.379194 2.132394 4.255521 3.804349 1.070508 8 H 2.712304 2.128842 3.773369 2.612183 1.065748 9 C 2.194894 2.754078 2.602889 2.455321 3.252615 10 C 2.757522 2.887932 3.537620 2.784070 2.752355 11 H 2.522098 3.472740 2.683591 2.499010 4.074823 12 H 2.452952 2.763941 2.591736 3.078585 3.480582 13 C 3.273300 2.772744 4.138613 3.527573 2.202073 14 H 3.254158 3.565964 4.082303 2.907702 3.255617 15 H 4.129382 3.544314 5.078018 4.223376 2.603251 16 H 3.543237 2.814640 4.251288 4.071608 2.467709 6 7 8 9 10 6 H 0.000000 7 H 2.435661 0.000000 8 H 3.057235 1.804401 0.000000 9 C 3.266110 4.075035 3.481206 0.000000 10 C 3.582375 3.478158 2.750900 1.371998 0.000000 11 H 4.034794 4.992170 4.145924 1.070198 2.134900 12 H 2.906980 4.140301 3.990713 1.066134 2.127949 13 C 3.290603 2.538729 2.437351 2.410605 1.370050 14 H 4.418945 4.036742 2.883514 2.102830 1.076778 15 H 4.112726 2.701299 2.560500 3.376921 2.125473 16 H 2.965952 2.516439 3.069135 2.741088 2.148538 11 12 13 14 15 11 H 0.000000 12 H 1.806033 0.000000 13 C 3.378198 2.706810 0.000000 14 H 2.437803 3.056825 2.099694 0.000000 15 H 4.254601 3.768614 1.077274 2.420855 0.000000 16 H 3.801467 2.604557 1.070909 3.069698 1.797251 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 -1.176456 -1.104633 -0.256879 2 6 0 -1.410231 0.130764 0.295370 3 1 0 -1.561266 -1.991398 0.218738 4 1 0 -0.947086 -1.243660 -1.294062 5 6 0 -0.948540 1.296372 -0.257196 6 1 0 -1.786660 0.164252 1.303402 7 1 0 -1.085873 2.237458 0.234214 8 1 0 -0.687745 1.355611 -1.288844 9 6 0 0.946137 -1.294633 0.268536 10 6 0 1.403608 -0.132302 -0.298989 11 1 0 1.075187 -2.240152 -0.215884 12 1 0 0.700237 -1.341028 1.304887 13 6 0 1.185712 1.103965 0.249829 14 1 0 1.756574 -0.173850 -1.315424 15 1 0 1.561514 1.986490 -0.240518 16 1 0 0.973742 1.249083 1.289471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5719778 3.7503333 2.3630638 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 229.1242580424 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) = -231.611736698 A.U. after 14 cycles Convg = 0.7730D-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 -0.018568998 -0.001722704 0.004526154 2 6 0.012093572 -0.001873668 0.003468290 3 1 0.000366793 -0.000834828 -0.002337073 4 1 0.006557783 0.002154024 -0.002849344 5 6 -0.017616284 -0.003251839 -0.013476591 6 1 0.000258020 0.000376626 0.000171342 7 1 0.005551525 -0.000356249 0.000880557 8 1 0.005149284 0.005946811 0.002591649 9 6 0.020024173 0.003536332 0.014019912 10 6 -0.013043154 0.002509519 -0.002982077 11 1 -0.006105170 0.000293742 -0.000996563 12 1 -0.004998992 -0.005660801 -0.002187403 13 6 0.017038267 0.001209973 -0.005571588 14 1 -0.000607785 -0.000591322 -0.000397321 15 1 -0.000192456 0.000538285 0.002254079 16 1 -0.005906576 -0.002273900 0.002885977 ------------------------------------------------------------------- Cartesian Forces: Max 0.020024173 RMS 0.007170821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004835933 RMS 0.001243341 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.53D-03 DEPred=-8.46D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 3.89D-01 DXNew= 8.4853D-01 1.1671D+00 Trust test= 1.13D+00 RLast= 3.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01350 0.01830 0.01915 0.02458 0.02883 Eigenvalues --- 0.03393 0.03831 0.03937 0.04092 0.04278 Eigenvalues --- 0.04524 0.04680 0.04731 0.05343 0.05361 Eigenvalues --- 0.05511 0.05915 0.06339 0.06426 0.06513 Eigenvalues --- 0.07105 0.08014 0.09252 0.09618 0.09871 Eigenvalues --- 0.10779 0.26069 0.26211 0.26653 0.26742 Eigenvalues --- 0.27692 0.28381 0.29426 0.29466 0.31940 Eigenvalues --- 0.32495 0.33034 0.36488 0.36526 0.37932 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.60059850D-03 EMin= 1.35038223D-02 Quartic linear search produced a step of 0.52639. Iteration 1 RMS(Cart)= 0.01945641 RMS(Int)= 0.00087914 Iteration 2 RMS(Cart)= 0.00037930 RMS(Int)= 0.00068940 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00068940 Iteration 1 RMS(Cart)= 0.00002211 RMS(Int)= 0.00008542 Iteration 2 RMS(Cart)= 0.00001755 RMS(Int)= 0.00009214 Iteration 3 RMS(Cart)= 0.00001394 RMS(Int)= 0.00010553 Iteration 4 RMS(Cart)= 0.00001107 RMS(Int)= 0.00011963 Iteration 5 RMS(Cart)= 0.00000879 RMS(Int)= 0.00013231 Iteration 6 RMS(Cart)= 0.00000698 RMS(Int)= 0.00014307 Iteration 7 RMS(Cart)= 0.00000554 RMS(Int)= 0.00015196 Iteration 8 RMS(Cart)= 0.00000440 RMS(Int)= 0.00015919 Iteration 9 RMS(Cart)= 0.00000349 RMS(Int)= 0.00016504 Iteration 10 RMS(Cart)= 0.00000277 RMS(Int)= 0.00016973 Iteration 11 RMS(Cart)= 0.00000220 RMS(Int)= 0.00017349 Iteration 12 RMS(Cart)= 0.00000175 RMS(Int)= 0.00017649 Iteration 13 RMS(Cart)= 0.00000139 RMS(Int)= 0.00017889 Iteration 14 RMS(Cart)= 0.00000110 RMS(Int)= 0.00018080 Iteration 15 RMS(Cart)= 0.00000088 RMS(Int)= 0.00018232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59508 0.00445 0.01796 -0.00217 0.01558 2.61066 R2 2.03586 -0.00036 -0.00268 -0.00211 -0.00452 2.03134 R3 2.02447 0.00003 -0.00119 0.00252 0.00153 2.02599 R4 4.14775 -0.00342 -0.00003 0.00000 0.00000 4.14775 R5 5.21096 0.00074 0.02384 -0.00244 0.02050 5.23146 R6 4.76607 -0.00010 0.03166 0.06072 0.09271 4.85878 R7 4.63541 0.00036 0.02350 0.05120 0.07472 4.71012 R8 2.58908 0.00448 0.03599 -0.01627 0.01874 2.60782 R9 2.03438 -0.00026 0.00002 -0.00075 -0.00073 2.03365 R10 5.20445 0.00024 0.04380 0.05500 0.09913 5.30358 R11 5.45740 0.00120 0.04806 0.06347 0.11212 5.56952 R12 5.22309 0.00185 0.06336 0.11261 0.17660 5.39969 R13 5.23973 0.00088 0.02376 -0.00673 0.01616 5.25589 R14 5.31890 0.00040 0.02599 0.02278 0.05078 5.36968 R15 4.91875 -0.00271 -0.00817 -0.00691 -0.01542 4.90333 R16 4.63988 -0.00019 0.01755 0.04344 0.06266 4.70254 R17 5.26113 0.00045 0.02808 0.03239 0.06259 5.32372 R18 2.02297 0.00205 0.01033 -0.00124 0.00919 2.03216 R19 2.01397 0.00250 0.01127 0.00212 0.01343 2.02740 R20 5.20120 0.00064 0.04476 0.05717 0.10227 5.30347 R21 4.16132 -0.00304 -0.00004 0.00000 0.00001 4.16132 R22 4.91943 -0.00247 -0.00827 -0.00829 -0.01695 4.90249 R23 4.66329 -0.00012 0.01551 0.03888 0.05612 4.71941 R24 4.79750 -0.00007 0.02872 0.05609 0.08514 4.88264 R25 5.19845 0.00206 0.06459 0.11687 0.18219 5.38064 R26 4.60593 0.00067 0.02520 0.05617 0.08139 4.68732 R27 2.59270 0.00449 0.03659 -0.01672 0.01889 2.61159 R28 2.02238 0.00216 0.01030 -0.00069 0.00977 2.03215 R29 2.01470 0.00255 0.01048 0.00233 0.01283 2.02753 R30 2.58902 0.00484 0.02135 -0.00413 0.01713 2.60615 R31 2.03482 -0.00035 -0.00005 -0.00098 -0.00103 2.03378 R32 2.03575 -0.00046 -0.00284 -0.00200 -0.00457 2.03118 R33 2.02372 0.00020 -0.00092 0.00277 0.00199 2.02571 A1 2.09686 -0.00019 0.00233 -0.00808 -0.00619 2.09068 A2 2.14424 -0.00320 -0.01875 -0.01771 -0.03853 2.10572 A3 2.15373 0.00069 0.01476 0.01989 0.03462 2.18835 A4 1.97912 0.00257 0.00804 0.00748 0.01447 1.99360 A5 2.25387 0.00121 0.00139 -0.00714 -0.00620 2.24767 A6 1.51188 0.00026 -0.00386 0.00419 0.00025 1.51213 A7 1.48355 0.00019 -0.00195 -0.00327 -0.00498 1.47858 A8 1.33478 0.00211 0.01429 0.02680 0.04211 1.37689 A9 2.02651 0.00243 0.01129 0.01874 0.03069 2.05719 A10 0.82806 0.00109 0.00452 -0.01128 -0.00722 0.82083 A11 0.83371 0.00102 0.00318 -0.00569 -0.00319 0.83052 A12 0.74251 0.00108 -0.00034 -0.00988 -0.01069 0.73182 A13 2.14814 0.00013 0.00267 -0.00898 -0.00740 2.14074 A14 2.05337 -0.00027 -0.00515 0.00226 -0.00304 2.05033 A15 1.72113 0.00044 -0.00797 -0.02718 -0.03566 1.68547 A16 1.93401 -0.00059 -0.01622 -0.03584 -0.05260 1.88141 A17 2.05896 -0.00001 -0.00092 0.00061 -0.00039 2.05857 A18 1.71941 0.00037 0.00159 -0.00756 -0.00617 1.71324 A19 1.92093 0.00014 -0.00330 -0.01327 -0.01685 1.90409 A20 1.90117 0.00015 -0.00232 -0.00002 -0.00225 1.89892 A21 2.13677 0.00053 -0.00156 -0.00540 -0.00700 2.12977 A22 1.51232 -0.00027 -0.00030 0.00596 0.00593 1.51825 A23 1.90904 0.00024 0.00248 0.00124 0.00377 1.91281 A24 1.52387 0.00020 0.00425 0.00124 0.00589 1.52976 A25 0.90264 0.00165 0.00531 -0.01068 -0.00595 0.89669 A26 1.02909 0.00056 -0.00230 -0.01763 -0.02045 1.00864 A27 0.77085 0.00079 -0.00165 -0.01535 -0.01729 0.75356 A28 0.77220 0.00011 -0.00609 -0.01066 -0.01731 0.75489 A29 1.02162 0.00135 0.00245 -0.01464 -0.01283 1.00879 A30 0.97137 0.00012 -0.00370 -0.02111 -0.02521 0.94617 A31 2.11710 -0.00040 0.00061 -0.01535 -0.01556 2.10155 A32 2.11783 -0.00123 -0.00861 -0.00004 -0.01041 2.10742 A33 2.15061 0.00047 0.00120 0.00228 0.00333 2.15394 A34 2.01184 0.00091 0.00143 -0.00263 -0.00370 2.00814 A35 2.18086 0.00191 0.01208 0.02280 0.03473 2.21559 A36 1.45826 0.00096 0.01117 0.03256 0.04411 1.50238 A37 1.39902 0.00175 0.01831 0.03370 0.05228 1.45130 A38 1.32381 0.00141 0.01245 0.02626 0.03903 1.36284 A39 2.00111 0.00165 0.01093 0.02724 0.03770 2.03881 A40 0.81441 0.00096 0.00076 -0.00806 -0.00773 0.80668 A41 0.84178 0.00019 -0.00660 -0.01358 -0.02070 0.82108 A42 0.72270 0.00081 0.00112 0.00019 0.00084 0.72354 A43 0.81554 0.00093 -0.00003 -0.00769 -0.00817 0.80738 A44 0.84429 0.00012 -0.00741 -0.01361 -0.02154 0.82275 A45 2.17104 0.00201 0.01302 0.02586 0.03875 2.20980 A46 0.72364 0.00085 0.00102 -0.00014 0.00037 0.72401 A47 2.14132 0.00060 0.00116 0.00425 0.00522 2.14654 A48 1.44143 0.00112 0.01312 0.03569 0.04921 1.49065 A49 1.35386 0.00130 0.01132 0.02302 0.03466 1.38853 A50 1.39311 0.00190 0.01975 0.03564 0.05574 1.44885 A51 2.02828 0.00158 0.00970 0.02402 0.03323 2.06151 A52 2.11887 -0.00054 0.00008 -0.01622 -0.01710 2.10176 A53 2.11281 -0.00104 -0.00802 0.00089 -0.00891 2.10390 A54 2.01459 0.00078 0.00115 -0.00348 -0.00502 2.00957 A55 0.90613 0.00158 0.00448 -0.01093 -0.00701 0.89911 A56 1.02967 0.00125 0.00160 -0.01582 -0.01484 1.01483 A57 1.73478 0.00039 -0.00909 -0.02875 -0.03825 1.69654 A58 1.88337 0.00037 0.00311 0.00330 0.00640 1.88977 A59 0.77738 -0.00001 -0.00701 -0.01144 -0.01898 0.75840 A60 0.77281 0.00073 -0.00182 -0.01582 -0.01793 0.75488 A61 2.11435 0.00062 -0.00118 -0.00332 -0.00457 2.10978 A62 1.03685 0.00043 -0.00339 -0.01905 -0.02293 1.01392 A63 0.98292 -0.00005 -0.00495 -0.02339 -0.02867 0.95425 A64 1.94883 -0.00070 -0.01757 -0.03832 -0.05630 1.89253 A65 1.49471 0.00036 0.00502 0.00376 0.00917 1.50388 A66 1.71986 0.00019 0.00102 -0.00834 -0.00750 1.71237 A67 1.89072 0.00026 -0.00172 0.00069 -0.00099 1.88973 A68 1.93219 -0.00007 -0.00408 -0.01567 -0.02000 1.91219 A69 1.50115 -0.00015 0.00004 0.00672 0.00704 1.50819 A70 2.14805 0.00005 0.00251 -0.00905 -0.00768 2.14037 A71 2.05678 0.00006 -0.00111 0.00056 -0.00068 2.05610 A72 2.05453 -0.00027 -0.00494 0.00198 -0.00310 2.05142 A73 0.82180 0.00107 0.00473 -0.01020 -0.00591 0.81589 A74 0.83250 0.00093 0.00301 -0.00552 -0.00321 0.82929 A75 2.24160 0.00116 0.00123 -0.00716 -0.00640 2.23520 A76 0.74108 0.00106 0.00002 -0.00976 -0.01017 0.73090 A77 2.14447 0.00059 0.01455 0.02182 0.03633 2.18081 A78 1.51434 0.00021 -0.00444 0.00227 -0.00226 1.51207 A79 1.33704 0.00194 0.01327 0.02480 0.03903 1.37606 A80 1.46682 0.00026 -0.00163 -0.00283 -0.00421 1.46261 A81 2.03390 0.00226 0.01050 0.01608 0.02714 2.06104 A82 2.09602 -0.00007 0.00330 -0.00773 -0.00482 2.09120 A83 2.14438 -0.00314 -0.01900 -0.01672 -0.03754 2.10684 A84 1.98223 0.00251 0.00803 0.00708 0.01415 1.99638 D1 3.14021 -0.00009 -0.00629 -0.00868 -0.01499 3.12522 D2 0.23094 0.00068 0.01243 0.02192 0.03402 0.26496 D3 2.27775 0.00114 0.00768 0.00628 0.01407 2.29182 D4 1.94469 0.00045 0.00551 0.00354 0.00972 1.95441 D5 -0.40000 -0.00199 -0.03209 -0.06259 -0.09262 -0.49262 D6 2.97392 -0.00122 -0.01337 -0.03198 -0.04361 2.93031 D7 -1.26245 -0.00075 -0.01812 -0.04763 -0.06357 -1.32602 D8 -1.59551 -0.00144 -0.02029 -0.05036 -0.06792 -1.66343 D9 1.26335 -0.00087 -0.01457 -0.02394 -0.03853 1.22481 D10 -1.64592 -0.00010 0.00416 0.00667 0.01047 -1.63544 D11 0.40089 0.00036 -0.00060 -0.00898 -0.00948 0.39141 D12 0.06783 -0.00033 -0.00276 -0.01172 -0.01383 0.05400 D13 -2.54371 0.00052 -0.00580 -0.00343 -0.00932 -2.55304 D14 -2.99446 0.00033 -0.00347 -0.00164 -0.00523 -2.99970 D15 -2.13012 0.00019 -0.01093 -0.01039 -0.02132 -2.15144 D16 2.00124 0.00015 -0.00209 0.00027 -0.00186 1.99938 D17 -3.09817 0.00006 -0.00242 -0.00497 -0.00724 -3.10541 D18 2.73427 -0.00013 -0.00009 -0.00318 -0.00316 2.73111 D19 -2.68457 -0.00027 -0.00755 -0.01193 -0.01925 -2.70382 D20 1.44678 -0.00031 0.00128 -0.00128 0.00022 1.44700 D21 -2.07119 0.00054 -0.00690 -0.01060 -0.01746 -2.08865 D22 -2.52194 0.00035 -0.00458 -0.00881 -0.01337 -2.53531 D23 -1.65759 0.00021 -0.01204 -0.01756 -0.02946 -1.68705 D24 2.47376 0.00017 -0.00320 -0.00691 -0.01000 2.46376 D25 -3.06269 -0.00073 0.00340 -0.00339 0.00035 -3.06234 D26 0.37911 0.00204 0.03256 0.06953 0.10149 0.48060 D27 -1.24839 0.00068 0.02072 0.03238 0.05338 -1.19501 D28 -0.15412 -0.00153 -0.01583 -0.03389 -0.04921 -0.20334 D29 -2.99551 0.00123 0.01333 0.03903 0.05192 -2.94358 D30 1.66017 -0.00013 0.00149 0.00188 0.00382 1.66399 D31 -2.19269 -0.00195 -0.01368 -0.02905 -0.04220 -2.23489 D32 1.24911 0.00081 0.01548 0.04387 0.05893 1.30804 D33 -0.37839 -0.00055 0.00364 0.00672 0.01083 -0.36756 D34 -1.84872 -0.00129 -0.01313 -0.03368 -0.04647 -1.89518 D35 1.59309 0.00148 0.01603 0.03924 0.05467 1.64776 D36 -0.03442 0.00012 0.00419 0.00209 0.00657 -0.02785 D37 -2.68447 0.00000 -0.00566 -0.00644 -0.01244 -2.69691 D38 -1.68448 0.00075 -0.00008 0.00430 0.00381 -1.68066 D39 -2.14725 0.00031 -0.00237 0.00896 0.00689 -2.14035 D40 1.44233 -0.00024 -0.00449 -0.00325 -0.00797 1.43436 D41 2.44232 0.00051 0.00109 0.00748 0.00828 2.45061 D42 1.97955 0.00007 -0.00120 0.01214 0.01136 1.99092 D43 -3.09290 0.00030 0.00159 -0.00385 -0.00262 -3.09552 D44 -2.09291 0.00105 0.00717 0.00688 0.01363 -2.07928 D45 -2.55568 0.00061 0.00488 0.01154 0.01671 -2.53897 D46 2.74571 0.00020 0.00140 -0.01083 -0.00945 2.73626 D47 -2.53749 0.00095 0.00698 -0.00009 0.00681 -2.53068 D48 -3.00025 0.00052 0.00469 0.00457 0.00989 -2.99037 D49 2.39374 0.00049 -0.00114 0.00731 0.00619 2.39993 D50 -2.40924 -0.00026 -0.00133 -0.00721 -0.00842 -2.41766 D51 3.13049 0.00000 -0.00034 0.00076 0.00043 3.13092 D52 1.67621 0.00069 -0.00042 0.01247 0.01196 1.68817 D53 -3.12677 -0.00006 -0.00061 -0.00205 -0.00265 -3.12942 D54 2.41296 0.00020 0.00039 0.00592 0.00620 2.41916 D55 -3.13982 0.00006 0.00044 0.00053 0.00094 -3.13888 D56 -1.65962 -0.00069 0.00025 -0.01399 -0.01367 -1.67329 D57 -2.40308 -0.00043 0.00124 -0.00603 -0.00482 -2.40790 D58 -0.97910 0.00144 0.00891 0.01262 0.02180 -0.95730 D59 2.69626 0.00025 0.00735 0.01043 0.01758 2.71384 D60 1.66757 -0.00026 0.01135 0.01654 0.02772 1.69529 D61 2.11571 -0.00012 0.01147 0.01163 0.02309 2.13880 D62 -1.43277 0.00027 -0.00168 -0.00066 -0.00249 -1.43526 D63 -2.46146 -0.00024 0.00232 0.00545 0.00766 -2.45380 D64 -2.01332 -0.00010 0.00244 0.00055 0.00302 -2.01030 D65 3.11847 -0.00012 0.00201 0.00273 0.00464 3.12310 D66 2.08978 -0.00063 0.00601 0.00884 0.01478 2.10456 D67 2.53792 -0.00049 0.00613 0.00393 0.01015 2.54806 D68 -2.71154 0.00005 -0.00079 0.00061 -0.00021 -2.71174 D69 2.54296 -0.00046 0.00321 0.00672 0.00994 2.55290 D70 2.99110 -0.00032 0.00333 0.00182 0.00530 2.99640 D71 -1.97480 -0.00261 -0.00802 -0.01079 -0.01777 -1.99257 D72 2.55229 -0.00060 -0.00482 -0.01069 -0.01573 2.53656 D73 2.99792 -0.00048 -0.00436 -0.00360 -0.00860 2.98932 D74 2.12567 -0.00024 0.00292 -0.00607 -0.00338 2.12229 D75 -2.00756 0.00002 0.00148 -0.00929 -0.00821 -2.01577 D76 3.11095 -0.00043 -0.00258 0.00284 0.00066 3.11161 D77 -2.72661 -0.00030 -0.00212 0.00993 0.00779 -2.71882 D78 2.68433 -0.00006 0.00516 0.00746 0.01301 2.69733 D79 -1.44890 0.00020 0.00372 0.00424 0.00818 -1.44072 D80 2.11043 -0.00107 -0.00753 -0.00854 -0.01565 2.09478 D81 2.55605 -0.00094 -0.00707 -0.00146 -0.00851 2.54754 D82 1.68381 -0.00070 0.00021 -0.00393 -0.00330 1.68051 D83 -2.44942 -0.00044 -0.00123 -0.00715 -0.00812 -2.45754 D84 -1.96175 -0.00251 -0.00833 -0.01047 -0.01785 -1.97960 D85 -1.00480 0.00154 0.00974 0.01607 0.02599 -0.97881 D86 0.40726 0.00053 -0.00453 -0.00936 -0.01443 0.39283 D87 0.06857 -0.00013 -0.00545 -0.00552 -0.01126 0.05731 D88 1.28515 -0.00077 -0.02222 -0.03665 -0.05911 1.22604 D89 -1.61802 0.00006 -0.00264 -0.00491 -0.00801 -1.62603 D90 2.19183 0.00215 0.01483 0.03150 0.04568 2.23751 D91 1.85314 0.00149 0.01390 0.03534 0.04885 1.90199 D92 3.06972 0.00085 -0.00287 0.00422 0.00100 3.07072 D93 0.16655 0.00168 0.01671 0.03595 0.05210 0.21864 D94 -1.25154 -0.00091 -0.01516 -0.04409 -0.05893 -1.31046 D95 -1.59023 -0.00157 -0.01609 -0.04025 -0.05576 -1.64599 D96 -0.37365 -0.00220 -0.03286 -0.07138 -0.10361 -0.47726 D97 3.00637 -0.00137 -0.01328 -0.03964 -0.05251 2.95385 D98 -0.38410 -0.00036 0.00066 0.00710 0.00768 -0.37642 D99 -2.25626 -0.00108 -0.00728 -0.00718 -0.01461 -2.27087 D100 1.27593 0.00052 0.01660 0.04504 0.05953 1.33546 D101 -0.04610 0.00032 0.00255 0.00938 0.01131 -0.03479 D102 -1.91826 -0.00040 -0.00539 -0.00489 -0.01098 -1.92924 D103 1.61393 0.00120 0.01849 0.04732 0.06316 1.67709 D104 -1.26225 0.00101 0.01517 0.02472 0.03990 -1.22235 D105 -3.13441 0.00030 0.00723 0.01044 0.01760 -3.11680 D106 0.39778 0.00190 0.03111 0.06265 0.09175 0.48953 D107 1.64121 0.00022 -0.00397 -0.00716 -0.01076 1.63046 D108 -0.23095 -0.00049 -0.01191 -0.02144 -0.03305 -0.26400 D109 -2.98195 0.00111 0.01197 0.03078 0.04109 -2.94085 Item Value Threshold Converged? Maximum Force 0.004031 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.110164 0.001800 NO RMS Displacement 0.019585 0.001200 NO Predicted change in Energy=-2.495963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.073565 2.591941 0.631662 2 6 0 2.862970 2.019735 -0.347096 3 1 0 1.994740 2.123257 1.595828 4 1 0 1.893932 3.648859 0.640301 5 6 0 2.991731 2.560276 -1.610282 6 1 0 3.174188 1.000006 -0.200740 7 1 0 3.557433 2.046737 -2.367040 8 1 0 2.869355 3.613928 -1.771079 9 6 0 0.067082 2.150543 -0.140841 10 6 0 0.196828 2.704343 -1.400356 11 1 0 -0.496728 2.657747 0.621576 12 1 0 0.182739 1.093854 0.004750 13 6 0 0.975242 2.135342 -2.386391 14 1 0 -0.098863 3.730969 -1.530272 15 1 0 1.062063 2.617044 -3.343335 16 1 0 1.146643 1.077361 -2.406308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381502 0.000000 3 H 1.074940 2.130609 0.000000 4 H 1.072109 2.137296 1.802957 0.000000 5 C 2.422879 1.380001 3.385871 2.730440 0.000000 6 H 2.106779 1.076161 2.424963 3.059873 2.110578 7 H 3.389886 2.136161 4.260539 3.791851 1.075371 8 H 2.729634 2.137573 3.784589 2.601427 1.072853 9 C 2.194896 2.806536 2.594731 2.488477 3.298592 10 C 2.768370 2.947263 3.542212 2.817189 2.806476 11 H 2.571156 3.554288 2.728051 2.588032 4.142468 12 H 2.492490 2.857393 2.621935 3.140089 3.556566 13 C 3.243985 2.781296 4.110668 3.506507 2.202076 14 H 3.269677 3.619487 4.091504 2.947773 3.305858 15 H 4.101751 3.546476 5.050648 4.198334 2.594284 16 H 3.518863 2.841514 4.222589 4.056214 2.497407 6 7 8 9 10 6 H 0.000000 7 H 2.436263 0.000000 8 H 3.064551 1.812376 0.000000 9 C 3.313824 4.141170 3.556952 0.000000 10 C 3.634352 3.558172 2.847311 1.381993 0.000000 11 H 4.110953 5.073597 4.239056 1.075369 2.138083 12 H 2.999967 4.233431 4.089285 1.072924 2.137334 13 C 3.301730 2.583783 2.480421 2.422288 1.379114 14 H 4.465274 4.111608 2.980270 2.110877 1.076231 15 H 4.117255 2.739575 2.594623 3.385791 2.128714 16 H 2.996907 2.598680 3.131361 2.729379 2.135687 11 12 13 14 15 11 H 0.000000 12 H 1.813261 0.000000 13 C 3.389317 2.725861 0.000000 14 H 2.437324 3.064306 2.105390 0.000000 15 H 4.260517 3.781930 1.074856 2.424000 0.000000 16 H 3.790300 2.596649 1.071960 3.059470 1.804382 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 -0.961928 -1.277458 -0.256315 2 6 0 -1.442805 -0.103896 0.291460 3 1 0 -1.190684 -2.218011 0.211152 4 1 0 -0.756395 -1.346529 -1.306269 5 6 0 -1.169973 1.136460 -0.248431 6 1 0 -1.818794 -0.143769 1.299014 7 1 0 -1.501663 2.031006 0.247747 8 1 0 -0.968620 1.246208 -1.296489 9 6 0 1.167016 -1.135590 0.258504 10 6 0 1.438274 0.101465 -0.294687 11 1 0 1.494993 -2.034929 -0.231433 12 1 0 0.976501 -1.232809 1.309892 13 6 0 0.970163 1.278672 0.250299 14 1 0 1.794788 0.130230 -1.309745 15 1 0 1.189591 2.214628 -0.230487 16 1 0 0.775809 1.356060 1.301649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5496985 3.6707785 2.3234045 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 227.6819025202 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) = -231.614704680 A.U. after 13 cycles Convg = 0.8214D-08 -V/T = 2.0022 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 -0.010749553 -0.000486939 -0.000906827 2 6 -0.000271655 -0.000991721 -0.000704088 3 1 0.000012107 -0.000537170 -0.000470583 4 1 0.001763258 0.000925354 -0.001151454 5 6 -0.014031332 -0.001676043 -0.005481730 6 1 0.000454007 0.000000762 -0.000424857 7 1 0.001230334 0.000873436 0.001810097 8 1 0.001909902 0.000118047 0.001827408 9 6 0.015965880 0.002392323 0.006215410 10 6 0.000175591 0.000960624 0.000451755 11 1 -0.001430755 -0.000962566 -0.001961323 12 1 -0.001774874 -0.000118160 -0.001505254 13 6 0.009036962 0.000249628 0.000575240 14 1 -0.000853884 -0.000153945 0.000128229 15 1 -0.000005149 0.000341110 0.000408103 16 1 -0.001430836 -0.000934741 0.001189874 ------------------------------------------------------------------- Cartesian Forces: Max 0.015965880 RMS 0.003996783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002556572 RMS 0.000592674 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.97D-03 DEPred=-2.50D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.4270D+00 1.6442D+00 Trust test= 1.19D+00 RLast= 5.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01273 0.01803 0.01885 0.02414 0.02811 Eigenvalues --- 0.03358 0.03812 0.03930 0.04074 0.04261 Eigenvalues --- 0.04315 0.04600 0.04697 0.05263 0.05459 Eigenvalues --- 0.05491 0.05953 0.06321 0.06545 0.06651 Eigenvalues --- 0.07197 0.07736 0.09365 0.09710 0.09830 Eigenvalues --- 0.10831 0.26004 0.26208 0.26473 0.26688 Eigenvalues --- 0.27666 0.28080 0.29214 0.29396 0.31750 Eigenvalues --- 0.32430 0.33220 0.36510 0.36526 0.38363 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.72260531D-04 EMin= 1.27318998D-02 Quartic linear search produced a step of 0.15338. Iteration 1 RMS(Cart)= 0.00430446 RMS(Int)= 0.00011337 Iteration 2 RMS(Cart)= 0.00002691 RMS(Int)= 0.00010856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010856 Iteration 1 RMS(Cart)= 0.00000303 RMS(Int)= 0.00001172 Iteration 2 RMS(Cart)= 0.00000241 RMS(Int)= 0.00001264 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00001448 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00001641 Iteration 5 RMS(Cart)= 0.00000120 RMS(Int)= 0.00001815 Iteration 6 RMS(Cart)= 0.00000095 RMS(Int)= 0.00001963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61066 0.00118 0.00239 0.00132 0.00370 2.61436 R2 2.03134 0.00042 -0.00069 -0.00048 -0.00113 2.03021 R3 2.02599 0.00034 0.00023 0.00061 0.00092 2.02691 R4 4.14775 -0.00256 0.00000 0.00000 0.00000 4.14775 R5 5.23146 -0.00090 0.00314 0.01059 0.01360 5.24506 R6 4.85878 -0.00146 0.01422 0.00253 0.01679 4.87557 R7 4.71012 -0.00068 0.01146 0.01450 0.02596 4.73608 R8 2.60782 0.00015 0.00287 -0.00044 0.00231 2.61013 R9 2.03365 0.00007 -0.00011 0.00028 0.00016 2.03381 R10 5.30358 -0.00197 0.01520 -0.02223 -0.00702 5.29657 R11 5.56952 -0.00087 0.01720 -0.00871 0.00854 5.57806 R12 5.39969 -0.00076 0.02709 -0.01224 0.01491 5.41460 R13 5.25589 -0.00086 0.00248 0.00861 0.01095 5.26684 R14 5.36968 -0.00038 0.00779 0.00569 0.01377 5.38345 R15 4.90333 -0.00140 -0.00236 0.00048 -0.00193 4.90140 R16 4.70254 -0.00071 0.00961 0.00984 0.01960 4.72214 R17 5.32372 -0.00024 0.00960 0.01045 0.02035 5.34407 R18 2.03216 -0.00020 0.00141 -0.00181 -0.00037 2.03179 R19 2.02740 -0.00021 0.00206 -0.00124 0.00088 2.02828 R20 5.30347 -0.00176 0.01569 -0.02131 -0.00562 5.29785 R21 4.16132 -0.00215 0.00000 0.00000 0.00000 4.16132 R22 4.90249 -0.00114 -0.00260 0.00055 -0.00211 4.90038 R23 4.71941 -0.00057 0.00861 0.00804 0.01681 4.73623 R24 4.88264 -0.00125 0.01306 0.00139 0.01449 4.89713 R25 5.38064 -0.00065 0.02794 -0.01149 0.01653 5.39717 R26 4.68732 -0.00039 0.01248 0.01564 0.02812 4.71543 R27 2.61159 0.00025 0.00290 -0.00030 0.00247 2.61405 R28 2.03215 -0.00016 0.00150 -0.00188 -0.00034 2.03181 R29 2.02753 -0.00001 0.00197 -0.00108 0.00095 2.02848 R30 2.60615 0.00099 0.00263 0.00081 0.00344 2.60959 R31 2.03378 0.00007 -0.00016 0.00029 0.00013 2.03391 R32 2.03118 0.00030 -0.00070 -0.00045 -0.00110 2.03008 R33 2.02571 0.00037 0.00030 0.00053 0.00089 2.02660 A1 2.09068 -0.00022 -0.00095 -0.00038 -0.00140 2.08928 A2 2.10572 -0.00086 -0.00591 -0.00546 -0.01165 2.09406 A3 2.18835 -0.00018 0.00531 -0.01227 -0.00697 2.18138 A4 1.99360 0.00066 0.00222 0.00890 0.01100 2.00460 A5 2.24767 0.00052 -0.00095 -0.00121 -0.00222 2.24545 A6 1.51213 0.00047 0.00004 0.00195 0.00198 1.51411 A7 1.47858 0.00038 -0.00076 0.00147 0.00075 1.47933 A8 1.37689 0.00092 0.00646 0.00789 0.01447 1.39136 A9 2.05719 0.00092 0.00471 0.00420 0.00892 2.06612 A10 0.82083 0.00006 -0.00111 -0.00308 -0.00426 0.81657 A11 0.83052 0.00012 -0.00049 -0.00280 -0.00339 0.82713 A12 0.73182 0.00018 -0.00164 -0.00150 -0.00323 0.72859 A13 2.14074 -0.00028 -0.00113 -0.00321 -0.00448 2.13626 A14 2.05033 0.00014 -0.00047 0.00468 0.00420 2.05453 A15 1.68547 0.00017 -0.00547 0.00754 0.00198 1.68745 A16 1.88141 -0.00005 -0.00807 0.00586 -0.00229 1.87912 A17 2.05857 0.00008 -0.00006 0.00030 0.00022 2.05879 A18 1.71324 -0.00023 -0.00095 -0.00414 -0.00512 1.70812 A19 1.90409 -0.00034 -0.00258 -0.00441 -0.00705 1.89703 A20 1.89892 0.00020 -0.00035 0.00237 0.00204 1.90095 A21 2.12977 0.00023 -0.00107 0.00168 0.00060 2.13037 A22 1.51825 0.00012 0.00091 0.00144 0.00239 1.52064 A23 1.91281 0.00002 0.00058 -0.00218 -0.00160 1.91121 A24 1.52976 -0.00009 0.00090 -0.00181 -0.00082 1.52895 A25 0.89669 0.00041 -0.00091 0.00062 -0.00036 0.89633 A26 1.00864 0.00018 -0.00314 -0.00183 -0.00503 1.00361 A27 0.75356 0.00009 -0.00265 0.00090 -0.00181 0.75176 A28 0.75489 0.00016 -0.00266 -0.00061 -0.00333 0.75155 A29 1.00879 0.00022 -0.00197 -0.00126 -0.00332 1.00546 A30 0.94617 -0.00010 -0.00387 -0.00433 -0.00824 0.93792 A31 2.10155 -0.00058 -0.00239 -0.00551 -0.00808 2.09346 A32 2.10742 -0.00036 -0.00160 -0.00202 -0.00402 2.10340 A33 2.15394 0.00060 0.00051 0.00425 0.00475 2.15869 A34 2.00814 0.00024 -0.00057 0.00200 0.00088 2.00901 A35 2.21559 0.00089 0.00533 0.00495 0.01030 2.22589 A36 1.50238 0.00047 0.00677 0.00198 0.00883 1.51121 A37 1.45130 0.00056 0.00802 0.00454 0.01263 1.46393 A38 1.36284 0.00085 0.00599 0.00926 0.01533 1.37818 A39 2.03881 0.00112 0.00578 0.00918 0.01491 2.05372 A40 0.80668 0.00045 -0.00119 0.00215 0.00092 0.80760 A41 0.82108 0.00031 -0.00317 0.00089 -0.00236 0.81872 A42 0.72354 0.00041 0.00013 0.00153 0.00160 0.72514 A43 0.80738 0.00054 -0.00125 0.00231 0.00101 0.80839 A44 0.82275 0.00035 -0.00330 0.00099 -0.00239 0.82036 A45 2.20980 0.00103 0.00594 0.00589 0.01187 2.22167 A46 0.72401 0.00048 0.00006 0.00150 0.00149 0.72550 A47 2.14654 0.00076 0.00080 0.00510 0.00589 2.15243 A48 1.49065 0.00053 0.00755 0.00314 0.01078 1.50143 A49 1.38853 0.00077 0.00532 0.00797 0.01336 1.40189 A50 1.44885 0.00064 0.00855 0.00496 0.01361 1.46246 A51 2.06151 0.00112 0.00510 0.00820 0.01325 2.07476 A52 2.10176 -0.00061 -0.00262 -0.00575 -0.00860 2.09316 A53 2.10390 -0.00031 -0.00137 -0.00161 -0.00339 2.10052 A54 2.00957 0.00013 -0.00077 0.00132 -0.00004 2.00953 A55 0.89911 0.00042 -0.00108 0.00038 -0.00076 0.89835 A56 1.01483 0.00017 -0.00228 -0.00195 -0.00431 1.01051 A57 1.69654 0.00023 -0.00587 0.00690 0.00096 1.69750 A58 1.88977 0.00012 0.00098 -0.00052 0.00045 1.89022 A59 0.75840 0.00016 -0.00291 -0.00081 -0.00379 0.75462 A60 0.75488 0.00003 -0.00275 0.00071 -0.00209 0.75280 A61 2.10978 0.00034 -0.00070 0.00327 0.00255 2.11233 A62 1.01392 0.00013 -0.00352 -0.00252 -0.00609 1.00783 A63 0.95425 -0.00018 -0.00440 -0.00544 -0.00986 0.94438 A64 1.89253 -0.00003 -0.00864 0.00481 -0.00390 1.88863 A65 1.50388 0.00001 0.00141 0.00012 0.00162 1.50550 A66 1.71237 -0.00034 -0.00115 -0.00455 -0.00572 1.70664 A67 1.88973 0.00027 -0.00015 0.00296 0.00281 1.89254 A68 1.91219 -0.00052 -0.00307 -0.00570 -0.00881 1.90337 A69 1.50819 0.00023 0.00108 0.00206 0.00319 1.51138 A70 2.14037 -0.00029 -0.00118 -0.00292 -0.00423 2.13614 A71 2.05610 0.00009 -0.00010 0.00046 0.00034 2.05644 A72 2.05142 0.00014 -0.00048 0.00421 0.00371 2.05513 A73 0.81589 0.00003 -0.00091 -0.00273 -0.00370 0.81219 A74 0.82929 0.00003 -0.00049 -0.00279 -0.00339 0.82590 A75 2.23520 0.00047 -0.00098 -0.00085 -0.00190 2.23330 A76 0.73090 0.00012 -0.00156 -0.00129 -0.00294 0.72797 A77 2.18081 -0.00021 0.00557 -0.01142 -0.00585 2.17495 A78 1.51207 0.00044 -0.00035 0.00136 0.00100 1.51307 A79 1.37606 0.00079 0.00599 0.00719 0.01328 1.38935 A80 1.46261 0.00044 -0.00065 0.00233 0.00173 1.46434 A81 2.06104 0.00073 0.00416 0.00335 0.00750 2.06854 A82 2.09120 -0.00019 -0.00074 -0.00024 -0.00104 2.09017 A83 2.10684 -0.00075 -0.00576 -0.00531 -0.01133 2.09551 A84 1.99638 0.00061 0.00217 0.00865 0.01070 2.00708 D1 3.12522 -0.00003 -0.00230 -0.00306 -0.00537 3.11985 D2 0.26496 0.00022 0.00522 -0.01044 -0.00526 0.25970 D3 2.29182 0.00040 0.00216 -0.00645 -0.00428 2.28754 D4 1.95441 0.00013 0.00149 -0.00749 -0.00591 1.94850 D5 -0.49262 -0.00085 -0.01421 0.00667 -0.00731 -0.49993 D6 2.93031 -0.00060 -0.00669 -0.00071 -0.00720 2.92311 D7 -1.32602 -0.00042 -0.00975 0.00328 -0.00621 -1.33223 D8 -1.66343 -0.00069 -0.01042 0.00224 -0.00785 -1.67128 D9 1.22481 -0.00037 -0.00591 0.00479 -0.00113 1.22369 D10 -1.63544 -0.00012 0.00161 -0.00259 -0.00101 -1.63646 D11 0.39141 0.00006 -0.00145 0.00140 -0.00003 0.39138 D12 0.05400 -0.00021 -0.00212 0.00036 -0.00166 0.05234 D13 -2.55304 0.00034 -0.00143 0.00395 0.00251 -2.55053 D14 -2.99970 0.00029 -0.00080 0.00167 0.00087 -2.99882 D15 -2.15144 0.00030 -0.00327 0.00738 0.00411 -2.14733 D16 1.99938 -0.00001 -0.00028 -0.00035 -0.00064 1.99874 D17 -3.10541 0.00018 -0.00111 0.00309 0.00202 -3.10340 D18 2.73111 0.00013 -0.00048 0.00080 0.00038 2.73149 D19 -2.70382 0.00014 -0.00295 0.00651 0.00361 -2.70020 D20 1.44700 -0.00017 0.00003 -0.00122 -0.00113 1.44587 D21 -2.08865 0.00035 -0.00268 0.00392 0.00124 -2.08741 D22 -2.53531 0.00029 -0.00205 0.00164 -0.00039 -2.53570 D23 -1.68705 0.00030 -0.00452 0.00735 0.00284 -1.68421 D24 2.46376 0.00000 -0.00153 -0.00038 -0.00190 2.46186 D25 -3.06234 -0.00074 0.00005 -0.01540 -0.01525 -3.07759 D26 0.48060 0.00123 0.01557 0.00023 0.01569 0.49629 D27 -1.19501 -0.00007 0.00819 -0.01385 -0.00564 -1.20065 D28 -0.20334 -0.00097 -0.00755 -0.00732 -0.01476 -0.21810 D29 -2.94358 0.00100 0.00796 0.00830 0.01618 -2.92740 D30 1.66399 -0.00031 0.00059 -0.00577 -0.00515 1.65884 D31 -2.23489 -0.00109 -0.00647 -0.00756 -0.01392 -2.24882 D32 1.30804 0.00087 0.00904 0.00806 0.01702 1.32506 D33 -0.36756 -0.00043 0.00166 -0.00601 -0.00432 -0.37188 D34 -1.89518 -0.00095 -0.00713 -0.00663 -0.01367 -1.90885 D35 1.64776 0.00101 0.00839 0.00899 0.01727 1.66503 D36 -0.02785 -0.00029 0.00101 -0.00508 -0.00406 -0.03191 D37 -2.69691 0.00006 -0.00191 0.00392 0.00196 -2.69494 D38 -1.68066 0.00030 0.00059 0.00444 0.00495 -1.67571 D39 -2.14035 0.00030 0.00106 0.00323 0.00434 -2.13601 D40 1.43436 0.00001 -0.00122 0.00473 0.00347 1.43784 D41 2.45061 0.00025 0.00127 0.00524 0.00647 2.45707 D42 1.99092 0.00025 0.00174 0.00403 0.00586 1.99677 D43 -3.09552 -0.00003 -0.00040 0.00025 -0.00020 -3.09572 D44 -2.07928 0.00021 0.00209 0.00076 0.00279 -2.07649 D45 -2.53897 0.00020 0.00256 -0.00045 0.00218 -2.53679 D46 2.73626 -0.00016 -0.00145 -0.00035 -0.00179 2.73448 D47 -2.53068 0.00008 0.00104 0.00017 0.00120 -2.52947 D48 -2.99037 0.00007 0.00152 -0.00104 0.00059 -2.98977 D49 2.39993 0.00042 0.00095 0.00982 0.01077 2.41071 D50 -2.41766 -0.00008 -0.00129 0.00045 -0.00082 -2.41847 D51 3.13092 0.00004 0.00007 0.00110 0.00117 3.13209 D52 1.68817 0.00043 0.00183 0.00802 0.00983 1.69801 D53 -3.12942 -0.00007 -0.00041 -0.00135 -0.00176 -3.13117 D54 2.41916 0.00005 0.00095 -0.00070 0.00023 2.41939 D55 -3.13888 0.00001 0.00014 0.00020 0.00034 -3.13855 D56 -1.67329 -0.00049 -0.00210 -0.00917 -0.01125 -1.68454 D57 -2.40790 -0.00037 -0.00074 -0.00852 -0.00927 -2.41717 D58 -0.95730 0.00059 0.00334 0.00241 0.00581 -0.95149 D59 2.71384 -0.00014 0.00270 -0.00780 -0.00515 2.70869 D60 1.69529 -0.00029 0.00425 -0.00877 -0.00454 1.69076 D61 2.13880 -0.00022 0.00354 -0.00673 -0.00320 2.13560 D62 -1.43526 0.00011 -0.00038 0.00039 -0.00004 -1.43529 D63 -2.45380 -0.00004 0.00117 -0.00059 0.00058 -2.45323 D64 -2.01030 0.00003 0.00046 0.00145 0.00191 -2.00838 D65 3.12310 -0.00023 0.00071 -0.00448 -0.00381 3.11930 D66 2.10456 -0.00038 0.00227 -0.00546 -0.00320 2.10137 D67 2.54806 -0.00031 0.00156 -0.00342 -0.00186 2.54621 D68 -2.71174 -0.00015 -0.00003 -0.00245 -0.00253 -2.71427 D69 2.55290 -0.00030 0.00152 -0.00343 -0.00192 2.55098 D70 2.99640 -0.00023 0.00081 -0.00139 -0.00058 2.99582 D71 -1.99257 -0.00105 -0.00273 -0.01219 -0.01483 -2.00740 D72 2.53656 -0.00020 -0.00241 0.00119 -0.00128 2.53528 D73 2.98932 -0.00005 -0.00132 0.00177 0.00033 2.98965 D74 2.12229 -0.00020 -0.00052 -0.00108 -0.00165 2.12064 D75 -2.01577 -0.00016 -0.00126 -0.00163 -0.00297 -2.01874 D76 3.11161 -0.00001 0.00010 -0.00080 -0.00065 3.11095 D77 -2.71882 0.00014 0.00120 -0.00022 0.00096 -2.71786 D78 2.69733 -0.00001 0.00200 -0.00307 -0.00102 2.69631 D79 -1.44072 0.00002 0.00126 -0.00363 -0.00234 -1.44306 D80 2.09478 -0.00022 -0.00240 -0.00149 -0.00383 2.09095 D81 2.54754 -0.00007 -0.00131 -0.00091 -0.00222 2.54532 D82 1.68051 -0.00022 -0.00051 -0.00376 -0.00420 1.67631 D83 -2.45754 -0.00019 -0.00125 -0.00431 -0.00552 -2.46306 D84 -1.97960 -0.00097 -0.00274 -0.01280 -0.01545 -1.99505 D85 -0.97881 0.00063 0.00399 0.00396 0.00799 -0.97082 D86 0.39283 0.00037 -0.00221 0.00402 0.00176 0.39459 D87 0.05731 0.00025 -0.00173 0.00267 0.00093 0.05824 D88 1.22604 0.00002 -0.00907 0.01099 0.00191 1.22795 D89 -1.62603 0.00023 -0.00123 0.00324 0.00198 -1.62406 D90 2.23751 0.00123 0.00701 0.00774 0.01460 2.25211 D91 1.90199 0.00110 0.00749 0.00638 0.01377 1.91576 D92 3.07072 0.00088 0.00015 0.01471 0.01475 3.08547 D93 0.21864 0.00109 0.00799 0.00695 0.01482 0.23346 D94 -1.31046 -0.00098 -0.00904 -0.00922 -0.01819 -1.32865 D95 -1.64599 -0.00111 -0.00855 -0.01057 -0.01902 -1.66500 D96 -0.47726 -0.00134 -0.01589 -0.00225 -0.01803 -0.49529 D97 2.95385 -0.00113 -0.00805 -0.01000 -0.01797 2.93588 D98 -0.37642 -0.00010 0.00118 -0.00215 -0.00098 -0.37740 D99 -2.27087 -0.00039 -0.00224 0.00564 0.00339 -2.26748 D100 1.33546 0.00027 0.00913 -0.00424 0.00465 1.34011 D101 -0.03479 0.00018 0.00173 -0.00123 0.00042 -0.03437 D102 -1.92924 -0.00011 -0.00168 0.00657 0.00479 -1.92445 D103 1.67709 0.00055 0.00969 -0.00331 0.00606 1.68315 D104 -1.22235 0.00046 0.00612 -0.00395 0.00218 -1.22017 D105 -3.11680 0.00017 0.00270 0.00385 0.00655 -3.11025 D106 0.48953 0.00083 0.01407 -0.00603 0.00782 0.49734 D107 1.63046 0.00024 -0.00165 0.00321 0.00159 1.63205 D108 -0.26400 -0.00005 -0.00507 0.01100 0.00597 -0.25803 D109 -2.94085 0.00061 0.00630 0.00112 0.00723 -2.93362 Item Value Threshold Converged? Maximum Force 0.000896 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.030748 0.001800 NO RMS Displacement 0.004318 0.001200 NO Predicted change in Energy=-2.373319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076722 2.594089 0.634995 2 6 0 2.864489 2.018925 -0.346110 3 1 0 1.997016 2.123618 1.597548 4 1 0 1.910203 3.653680 0.635913 5 6 0 2.986755 2.562299 -1.610061 6 1 0 3.177612 0.999262 -0.202753 7 1 0 3.562503 2.051215 -2.360602 8 1 0 2.876190 3.619038 -1.762036 9 6 0 0.072243 2.149409 -0.140818 10 6 0 0.194604 2.704419 -1.401970 11 1 0 -0.502519 2.654892 0.614273 12 1 0 0.175876 1.090050 -0.002043 13 6 0 0.972500 2.132828 -2.389462 14 1 0 -0.104495 3.730296 -1.530573 15 1 0 1.060370 2.615409 -3.345212 16 1 0 1.132850 1.072513 -2.400712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383458 0.000000 3 H 1.074339 2.131027 0.000000 4 H 1.072596 2.132477 1.809245 0.000000 5 C 2.422693 1.381222 3.385377 2.719278 0.000000 6 H 2.111221 1.076248 2.428800 3.058697 2.111877 7 H 3.387603 2.132239 4.257105 3.778504 1.075177 8 H 2.726797 2.136666 3.781009 2.585438 1.073321 9 C 2.194895 2.802822 2.593709 2.498848 3.289913 10 C 2.775566 2.951784 3.547270 2.827958 2.803499 11 H 2.580041 3.558586 2.738020 2.611375 4.138993 12 H 2.506226 2.865280 2.635053 3.160234 3.557285 13 C 3.252600 2.787092 4.116547 3.513570 2.202075 14 H 3.276944 3.625826 4.096694 2.959484 3.305504 15 H 4.107976 3.550387 5.054704 4.201140 2.593169 16 H 3.524430 2.848800 4.223469 4.060517 2.506303 6 7 8 9 10 6 H 0.000000 7 H 2.431267 0.000000 8 H 3.063567 1.813112 0.000000 9 C 3.312097 4.137511 3.556723 0.000000 10 C 3.639234 3.562078 2.856060 1.383298 0.000000 11 H 4.117282 5.073334 4.241710 1.075187 2.133933 12 H 3.009808 4.237438 4.096956 1.073424 2.136898 13 C 3.305932 2.591449 2.495300 2.422217 1.380934 14 H 4.471452 4.117662 2.991729 2.112312 1.076300 15 H 4.119428 2.747443 2.609774 3.385512 2.129240 16 H 3.002906 2.619672 3.151497 2.718771 2.130941 11 12 13 14 15 11 H 0.000000 12 H 1.813504 0.000000 13 C 3.386836 2.724292 0.000000 14 H 2.432136 3.063643 2.109386 0.000000 15 H 4.256959 3.779659 1.074273 2.427508 0.000000 16 H 3.777366 2.582580 1.072430 3.058099 1.810486 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 -0.991082 -1.260726 -0.256522 2 6 0 -1.445812 -0.076175 0.294854 3 1 0 -1.235965 -2.195281 0.213420 4 1 0 -0.798753 -1.322557 -1.309921 5 6 0 -1.143376 1.157162 -0.248458 6 1 0 -1.821512 -0.105053 1.302984 7 1 0 -1.468086 2.055372 0.245292 8 1 0 -0.955734 1.258094 -1.300418 9 6 0 1.140202 -1.156431 0.257593 10 6 0 1.442043 0.074192 -0.297361 11 1 0 1.462352 -2.058600 -0.230606 12 1 0 0.963227 -1.247018 1.312445 13 6 0 0.998810 1.261646 0.250795 14 1 0 1.799979 0.093471 -1.312216 15 1 0 1.234197 2.192240 -0.231544 16 1 0 0.815579 1.331328 1.305156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491621 3.6619630 2.3217742 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 227.5396797455 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) = -231.615043234 A.U. after 11 cycles Convg = 0.5716D-08 -V/T = 2.0022 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 -0.009669547 -0.001719360 -0.003867154 2 6 -0.001609800 -0.000098589 -0.000600980 3 1 -0.000074386 0.000088345 0.000120848 4 1 0.000617926 0.000337648 -0.000147204 5 6 -0.011795840 -0.002339913 -0.003761057 6 1 0.000046565 0.000050647 -0.000322598 7 1 0.000599445 0.000935773 0.000871789 8 1 0.000820073 -0.000380479 0.001171875 9 6 0.013636040 0.003036241 0.004646651 10 6 0.001671097 0.000168881 0.000301961 11 1 -0.000762687 -0.000997746 -0.000998574 12 1 -0.000661004 0.000377466 -0.000941048 13 6 0.007948085 0.001346607 0.003431726 14 1 -0.000451397 -0.000184698 0.000082347 15 1 0.000028800 -0.000256051 -0.000177356 16 1 -0.000343370 -0.000364771 0.000188773 ------------------------------------------------------------------- Cartesian Forces: Max 0.013636040 RMS 0.003473322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002417872 RMS 0.000506648 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.39D-04 DEPred=-2.37D-04 R= 1.43D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.4000D+00 3.5616D-01 Trust test= 1.43D+00 RLast= 1.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.01350 0.01804 0.01857 0.02122 0.02422 Eigenvalues --- 0.02971 0.03351 0.03821 0.04031 0.04071 Eigenvalues --- 0.04332 0.04589 0.04704 0.05195 0.05467 Eigenvalues --- 0.05525 0.05949 0.06322 0.06558 0.06640 Eigenvalues --- 0.07197 0.07947 0.09388 0.09820 0.09863 Eigenvalues --- 0.10784 0.25941 0.26084 0.26178 0.26404 Eigenvalues --- 0.27622 0.28076 0.29173 0.29512 0.31895 Eigenvalues --- 0.32423 0.33220 0.36502 0.36526 0.38369 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-4.70900592D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72707 -0.72707 Iteration 1 RMS(Cart)= 0.00458437 RMS(Int)= 0.00006130 Iteration 2 RMS(Cart)= 0.00001982 RMS(Int)= 0.00005499 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005499 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61436 0.00033 0.00269 -0.00254 0.00018 2.61454 R2 2.03021 0.00062 -0.00082 0.00048 -0.00033 2.02988 R3 2.02691 0.00037 0.00067 0.00004 0.00076 2.02767 R4 4.14775 -0.00242 0.00000 0.00000 0.00001 4.14776 R5 5.24506 -0.00128 0.00989 0.00264 0.01249 5.25755 R6 4.87557 -0.00138 0.01221 -0.00028 0.01196 4.88753 R7 4.73608 -0.00102 0.01887 0.00099 0.01992 4.75600 R8 2.61013 -0.00017 0.00168 -0.00240 -0.00069 2.60944 R9 2.03381 -0.00008 0.00012 -0.00049 -0.00037 2.03344 R10 5.29657 -0.00197 -0.00510 -0.01769 -0.02284 5.27373 R11 5.57806 -0.00109 0.00621 -0.01299 -0.00681 5.57125 R12 5.41460 -0.00101 0.01084 -0.02109 -0.01025 5.40435 R13 5.26684 -0.00123 0.00796 0.00108 0.00899 5.27583 R14 5.38345 -0.00049 0.01001 -0.00087 0.00915 5.39260 R15 4.90140 -0.00129 -0.00140 0.00200 0.00061 4.90201 R16 4.72214 -0.00102 0.01425 0.00052 0.01470 4.73684 R17 5.34407 -0.00038 0.01480 0.00292 0.01772 5.36179 R18 2.03179 -0.00004 -0.00027 -0.00103 -0.00129 2.03050 R19 2.02828 -0.00021 0.00064 -0.00119 -0.00048 2.02780 R20 5.29785 -0.00179 -0.00409 -0.01746 -0.02161 5.27624 R21 4.16132 -0.00200 0.00000 0.00000 0.00001 4.16132 R22 4.90038 -0.00100 -0.00153 0.00253 0.00100 4.90138 R23 4.73623 -0.00086 0.01222 -0.00059 0.01159 4.74781 R24 4.89713 -0.00118 0.01053 -0.00142 0.00915 4.90628 R25 5.39717 -0.00091 0.01202 -0.02041 -0.00837 5.38880 R26 4.71543 -0.00072 0.02044 0.00242 0.02291 4.73834 R27 2.61405 -0.00001 0.00179 -0.00202 -0.00018 2.61387 R28 2.03181 0.00001 -0.00025 -0.00108 -0.00132 2.03049 R29 2.02848 -0.00004 0.00069 -0.00113 -0.00040 2.02808 R30 2.60959 0.00016 0.00250 -0.00275 -0.00024 2.60935 R31 2.03391 -0.00006 0.00010 -0.00041 -0.00032 2.03359 R32 2.03008 0.00048 -0.00080 0.00046 -0.00032 2.02976 R33 2.02660 0.00037 0.00065 -0.00002 0.00066 2.02726 A1 2.08928 -0.00016 -0.00101 0.00227 0.00121 2.09049 A2 2.09406 -0.00019 -0.00847 0.00270 -0.00576 2.08830 A3 2.18138 0.00007 -0.00507 -0.00808 -0.01317 2.16821 A4 2.00460 -0.00004 0.00800 -0.00181 0.00619 2.01079 A5 2.24545 0.00044 -0.00162 0.00019 -0.00143 2.24402 A6 1.51411 0.00029 0.00144 -0.00086 0.00058 1.51470 A7 1.47933 0.00031 0.00055 0.00299 0.00354 1.48287 A8 1.39136 0.00049 0.01052 0.00171 0.01222 1.40358 A9 2.06612 0.00064 0.00649 0.00014 0.00649 2.07260 A10 0.81657 0.00014 -0.00310 -0.00026 -0.00337 0.81320 A11 0.82713 0.00014 -0.00247 -0.00176 -0.00425 0.82288 A12 0.72859 0.00018 -0.00235 -0.00059 -0.00299 0.72560 A13 2.13626 -0.00025 -0.00325 -0.00079 -0.00405 2.13221 A14 2.05453 0.00013 0.00305 0.00196 0.00502 2.05955 A15 1.68745 0.00000 0.00144 0.00588 0.00732 1.69477 A16 1.87912 0.00000 -0.00167 0.00701 0.00534 1.88446 A17 2.05879 0.00004 0.00016 0.00042 0.00057 2.05936 A18 1.70812 -0.00019 -0.00372 -0.00126 -0.00499 1.70314 A19 1.89703 -0.00025 -0.00513 -0.00132 -0.00648 1.89055 A20 1.90095 0.00012 0.00148 0.00073 0.00219 1.90315 A21 2.13037 0.00012 0.00043 0.00062 0.00102 2.13139 A22 1.52064 0.00003 0.00174 -0.00047 0.00128 1.52192 A23 1.91121 0.00000 -0.00116 -0.00167 -0.00286 1.90835 A24 1.52895 -0.00013 -0.00059 -0.00168 -0.00224 1.52671 A25 0.89633 0.00025 -0.00026 0.00049 0.00022 0.89655 A26 1.00361 0.00024 -0.00366 0.00121 -0.00245 1.00115 A27 0.75176 0.00009 -0.00131 0.00115 -0.00020 0.75156 A28 0.75155 0.00019 -0.00242 0.00126 -0.00116 0.75039 A29 1.00546 0.00013 -0.00242 -0.00071 -0.00317 1.00229 A30 0.93792 0.00004 -0.00599 -0.00056 -0.00657 0.93135 A31 2.09346 -0.00033 -0.00588 0.00231 -0.00370 2.08977 A32 2.10340 -0.00024 -0.00292 -0.00302 -0.00615 2.09725 A33 2.15869 0.00049 0.00346 0.00116 0.00458 2.16328 A34 2.00901 0.00001 0.00064 -0.00039 -0.00004 2.00897 A35 2.22589 0.00062 0.00749 0.00177 0.00927 2.23516 A36 1.51121 0.00028 0.00642 -0.00268 0.00379 1.51499 A37 1.46393 0.00029 0.00918 0.00113 0.01035 1.47427 A38 1.37818 0.00059 0.01115 0.00388 0.01510 1.39327 A39 2.05372 0.00084 0.01084 0.00208 0.01290 2.06662 A40 0.80760 0.00033 0.00067 0.00168 0.00235 0.80995 A41 0.81872 0.00033 -0.00171 0.00218 0.00045 0.81917 A42 0.72514 0.00029 0.00116 -0.00057 0.00058 0.72572 A43 0.80839 0.00042 0.00074 0.00182 0.00255 0.81094 A44 0.82036 0.00037 -0.00174 0.00216 0.00039 0.82076 A45 2.22167 0.00075 0.00863 0.00248 0.01115 2.23281 A46 0.72550 0.00036 0.00108 -0.00056 0.00051 0.72601 A47 2.15243 0.00064 0.00429 0.00181 0.00608 2.15851 A48 1.50143 0.00034 0.00783 -0.00168 0.00620 1.50762 A49 1.40189 0.00054 0.00971 0.00267 0.01244 1.41433 A50 1.46246 0.00037 0.00989 0.00155 0.01149 1.47395 A51 2.07476 0.00085 0.00963 0.00106 0.01069 2.08546 A52 2.09316 -0.00035 -0.00625 0.00235 -0.00408 2.08909 A53 2.10052 -0.00024 -0.00246 -0.00317 -0.00585 2.09467 A54 2.00953 -0.00006 -0.00003 -0.00052 -0.00087 2.00866 A55 0.89835 0.00024 -0.00055 0.00028 -0.00029 0.89806 A56 1.01051 0.00010 -0.00314 -0.00107 -0.00426 1.00625 A57 1.69750 0.00006 0.00070 0.00534 0.00602 1.70352 A58 1.89022 0.00009 0.00033 -0.00007 0.00023 1.89045 A59 0.75462 0.00019 -0.00275 0.00105 -0.00170 0.75291 A60 0.75280 0.00003 -0.00152 0.00106 -0.00049 0.75231 A61 2.11233 0.00022 0.00185 0.00211 0.00393 2.11626 A62 1.00783 0.00019 -0.00443 0.00067 -0.00377 1.00406 A63 0.94438 -0.00003 -0.00717 -0.00121 -0.00839 0.93599 A64 1.88863 0.00004 -0.00283 0.00636 0.00352 1.89215 A65 1.50550 -0.00003 0.00118 0.00014 0.00134 1.50684 A66 1.70664 -0.00030 -0.00416 -0.00144 -0.00561 1.70104 A67 1.89254 0.00019 0.00204 0.00145 0.00347 1.89601 A68 1.90337 -0.00042 -0.00641 -0.00210 -0.00855 1.89482 A69 1.51138 0.00014 0.00232 0.00028 0.00261 1.51400 A70 2.13614 -0.00026 -0.00308 -0.00062 -0.00370 2.13243 A71 2.05644 0.00005 0.00025 0.00034 0.00059 2.05704 A72 2.05513 0.00014 0.00270 0.00203 0.00471 2.05985 A73 0.81219 0.00008 -0.00269 -0.00009 -0.00280 0.80939 A74 0.82590 0.00005 -0.00247 -0.00173 -0.00421 0.82169 A75 2.23330 0.00040 -0.00138 0.00074 -0.00065 2.23265 A76 0.72797 0.00011 -0.00213 -0.00055 -0.00274 0.72523 A77 2.17495 0.00001 -0.00426 -0.00766 -0.01195 2.16301 A78 1.51307 0.00028 0.00072 -0.00104 -0.00030 1.51277 A79 1.38935 0.00038 0.00966 0.00133 0.01097 1.40032 A80 1.46434 0.00036 0.00126 0.00382 0.00508 1.46942 A81 2.06854 0.00046 0.00545 -0.00053 0.00476 2.07330 A82 2.09017 -0.00014 -0.00076 0.00213 0.00134 2.09151 A83 2.09551 -0.00008 -0.00823 0.00292 -0.00531 2.09020 A84 2.00708 -0.00008 0.00778 -0.00193 0.00585 2.01294 D1 3.11985 0.00007 -0.00391 0.00120 -0.00276 3.11709 D2 0.25970 0.00039 -0.00382 -0.00544 -0.00930 0.25041 D3 2.28754 0.00044 -0.00311 -0.00289 -0.00598 2.28156 D4 1.94850 0.00029 -0.00430 -0.00271 -0.00699 1.94151 D5 -0.49993 -0.00085 -0.00531 0.00816 0.00275 -0.49718 D6 2.92311 -0.00053 -0.00523 0.00152 -0.00379 2.91933 D7 -1.33223 -0.00048 -0.00452 0.00407 -0.00047 -1.33271 D8 -1.67128 -0.00063 -0.00571 0.00425 -0.00148 -1.67276 D9 1.22369 -0.00026 -0.00082 0.00714 0.00622 1.22991 D10 -1.63646 0.00006 -0.00074 0.00049 -0.00032 -1.63677 D11 0.39138 0.00010 -0.00002 0.00305 0.00300 0.39438 D12 0.05234 -0.00004 -0.00121 0.00322 0.00199 0.05433 D13 -2.55053 0.00012 0.00182 -0.00065 0.00117 -2.54936 D14 -2.99882 0.00006 0.00063 -0.00279 -0.00213 -3.00096 D15 -2.14733 0.00011 0.00299 0.00213 0.00512 -2.14221 D16 1.99874 -0.00011 -0.00046 -0.00263 -0.00309 1.99565 D17 -3.10340 0.00010 0.00147 0.00362 0.00511 -3.09829 D18 2.73149 0.00004 0.00028 0.00148 0.00180 2.73330 D19 -2.70020 0.00009 0.00263 0.00640 0.00906 -2.69114 D20 1.44587 -0.00012 -0.00082 0.00163 0.00085 1.44672 D21 -2.08741 0.00022 0.00090 0.00383 0.00470 -2.08271 D22 -2.53570 0.00015 -0.00029 0.00169 0.00140 -2.53431 D23 -1.68421 0.00020 0.00206 0.00661 0.00866 -1.67556 D24 2.46186 -0.00001 -0.00138 0.00184 0.00044 2.46231 D25 -3.07759 -0.00047 -0.01109 -0.01076 -0.02178 -3.09937 D26 0.49629 0.00101 0.01141 -0.00778 0.00356 0.49985 D27 -1.20065 0.00005 -0.00410 -0.01167 -0.01581 -1.21646 D28 -0.21810 -0.00078 -0.01073 -0.00387 -0.01456 -0.23266 D29 -2.92740 0.00071 0.01177 -0.00088 0.01078 -2.91662 D30 1.65884 -0.00026 -0.00375 -0.00477 -0.00859 1.65026 D31 -2.24882 -0.00082 -0.01012 -0.00409 -0.01415 -2.26297 D32 1.32506 0.00067 0.01237 -0.00110 0.01119 1.33625 D33 -0.37188 -0.00030 -0.00314 -0.00500 -0.00818 -0.38005 D34 -1.90885 -0.00069 -0.00994 -0.00272 -0.01259 -1.92144 D35 1.66503 0.00079 0.01256 0.00027 0.01275 1.67778 D36 -0.03191 -0.00017 -0.00295 -0.00362 -0.00662 -0.03853 D37 -2.69494 -0.00002 0.00143 0.00365 0.00506 -2.68988 D38 -1.67571 0.00010 0.00360 0.00072 0.00431 -1.67141 D39 -2.13601 0.00008 0.00316 -0.00396 -0.00081 -2.13682 D40 1.43784 -0.00002 0.00253 0.00352 0.00606 1.44390 D41 2.45707 0.00009 0.00470 0.00059 0.00530 2.46237 D42 1.99677 0.00008 0.00426 -0.00408 0.00019 1.99696 D43 -3.09572 -0.00006 -0.00014 0.00091 0.00075 -3.09497 D44 -2.07649 0.00005 0.00203 -0.00202 0.00000 -2.07649 D45 -2.53679 0.00003 0.00159 -0.00669 -0.00511 -2.54190 D46 2.73448 -0.00015 -0.00130 0.00143 0.00014 2.73462 D47 -2.52947 -0.00003 0.00088 -0.00150 -0.00062 -2.53009 D48 -2.98977 -0.00005 0.00043 -0.00617 -0.00573 -2.99550 D49 2.41071 0.00020 0.00783 0.00295 0.01079 2.42150 D50 -2.41847 -0.00005 -0.00059 -0.00116 -0.00174 -2.42021 D51 3.13209 0.00003 0.00085 0.00069 0.00153 3.13362 D52 1.69801 0.00020 0.00715 0.00312 0.01027 1.70828 D53 -3.13117 -0.00005 -0.00128 -0.00098 -0.00226 -3.13344 D54 2.41939 0.00003 0.00016 0.00086 0.00101 2.42039 D55 -3.13855 0.00000 0.00024 -0.00013 0.00011 -3.13843 D56 -1.68454 -0.00026 -0.00818 -0.00423 -0.01242 -1.69696 D57 -2.41717 -0.00017 -0.00674 -0.00239 -0.00915 -2.42632 D58 -0.95149 0.00048 0.00423 0.00159 0.00588 -0.94561 D59 2.70869 -0.00008 -0.00374 -0.00717 -0.01094 2.69775 D60 1.69076 -0.00017 -0.00330 -0.00735 -0.01062 1.68014 D61 2.13560 -0.00003 -0.00232 -0.00136 -0.00369 2.13191 D62 -1.43529 0.00007 -0.00003 -0.00266 -0.00272 -1.43802 D63 -2.45323 -0.00003 0.00042 -0.00284 -0.00240 -2.45563 D64 -2.00838 0.00011 0.00139 0.00315 0.00453 -2.00386 D65 3.11930 -0.00015 -0.00277 -0.00498 -0.00777 3.11152 D66 2.10137 -0.00024 -0.00232 -0.00516 -0.00745 2.09391 D67 2.54621 -0.00011 -0.00135 0.00083 -0.00052 2.54568 D68 -2.71427 -0.00005 -0.00184 -0.00293 -0.00482 -2.71910 D69 2.55098 -0.00015 -0.00139 -0.00311 -0.00450 2.54648 D70 2.99582 -0.00001 -0.00042 0.00287 0.00243 2.99825 D71 -2.00740 -0.00033 -0.01078 -0.00146 -0.01230 -2.01970 D72 2.53528 -0.00003 -0.00093 0.00700 0.00607 2.54135 D73 2.98965 0.00007 0.00024 0.00644 0.00666 2.99631 D74 2.12064 0.00002 -0.00120 0.00565 0.00445 2.12509 D75 -2.01874 0.00000 -0.00216 0.00588 0.00370 -2.01504 D76 3.11095 0.00001 -0.00047 -0.00191 -0.00238 3.10858 D77 -2.71786 0.00011 0.00070 -0.00246 -0.00179 -2.71965 D78 2.69631 0.00006 -0.00074 -0.00326 -0.00399 2.69232 D79 -1.44306 0.00004 -0.00170 -0.00303 -0.00475 -1.44781 D80 2.09095 -0.00007 -0.00278 0.00099 -0.00179 2.08917 D81 2.54532 0.00004 -0.00162 0.00043 -0.00120 2.54412 D82 1.67631 -0.00002 -0.00305 -0.00036 -0.00341 1.67291 D83 -2.46306 -0.00004 -0.00401 -0.00014 -0.00416 -2.46722 D84 -1.99505 -0.00028 -0.01124 -0.00236 -0.01364 -2.00869 D85 -0.97082 0.00049 0.00581 0.00275 0.00862 -0.96220 D86 0.39459 0.00023 0.00128 0.00298 0.00429 0.39888 D87 0.05824 0.00013 0.00068 0.00131 0.00204 0.06028 D88 1.22795 -0.00009 0.00139 0.00935 0.01078 1.23873 D89 -1.62406 0.00018 0.00144 0.00204 0.00353 -1.62053 D90 2.25211 0.00093 0.01062 0.00402 0.01454 2.26666 D91 1.91576 0.00083 0.01001 0.00235 0.01230 1.92805 D92 3.08547 0.00061 0.01073 0.01038 0.02103 3.10651 D93 0.23346 0.00087 0.01077 0.00307 0.01379 0.24725 D94 -1.32865 -0.00077 -0.01322 0.00043 -0.01273 -1.34138 D95 -1.66500 -0.00087 -0.01383 -0.00124 -0.01498 -1.67998 D96 -0.49529 -0.00109 -0.01311 0.00679 -0.00624 -0.50153 D97 2.93588 -0.00083 -0.01307 -0.00052 -0.01348 2.92240 D98 -0.37740 -0.00015 -0.00071 -0.00413 -0.00479 -0.38220 D99 -2.26748 -0.00043 0.00246 0.00182 0.00428 -2.26320 D100 1.34011 0.00033 0.00338 -0.00525 -0.00183 1.33829 D101 -0.03437 0.00002 0.00030 -0.00449 -0.00416 -0.03853 D102 -1.92445 -0.00027 0.00348 0.00145 0.00492 -1.91953 D103 1.68315 0.00049 0.00440 -0.00562 -0.00119 1.68196 D104 -1.22017 0.00034 0.00158 -0.00704 -0.00537 -1.22554 D105 -3.11025 0.00005 0.00476 -0.00109 0.00371 -3.10654 D106 0.49734 0.00081 0.00568 -0.00816 -0.00240 0.49495 D107 1.63205 0.00006 0.00116 0.00000 0.00124 1.63329 D108 -0.25803 -0.00023 0.00434 0.00595 0.01032 -0.24771 D109 -2.93362 0.00053 0.00526 -0.00112 0.00421 -2.92941 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.027733 0.001800 NO RMS Displacement 0.004590 0.001200 NO Predicted change in Energy=-1.343998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082005 2.597585 0.639757 2 6 0 2.861054 2.016616 -0.345016 3 1 0 2.000223 2.127237 1.602004 4 1 0 1.924879 3.659006 0.635047 5 6 0 2.978333 2.563325 -1.607603 6 1 0 3.174779 0.996872 -0.205062 7 1 0 3.562900 2.058659 -2.354687 8 1 0 2.875714 3.622159 -1.748341 9 6 0 0.080842 2.149829 -0.142833 10 6 0 0.197354 2.705858 -1.403983 11 1 0 -0.503637 2.649843 0.607433 12 1 0 0.176342 1.088787 -0.012995 13 6 0 0.967849 2.128652 -2.393834 14 1 0 -0.104657 3.730836 -1.531529 15 1 0 1.057574 2.609760 -3.349961 16 1 0 1.121365 1.066919 -2.398021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383554 0.000000 3 H 1.074166 2.131702 0.000000 4 H 1.072998 2.129411 1.813007 0.000000 5 C 2.419753 1.380858 3.383556 2.709200 0.000000 6 H 2.114274 1.076053 2.433679 3.058593 2.111750 7 H 3.383813 2.129115 4.254652 3.765997 1.074495 8 H 2.717120 2.132440 3.771748 2.566318 1.073064 9 C 2.194900 2.790736 2.594030 2.506628 3.272917 10 C 2.782177 2.948180 3.552618 2.837336 2.792064 11 H 2.586372 3.553770 2.744376 2.629992 4.127710 12 H 2.516765 2.859858 2.648234 3.175431 3.545164 13 C 3.265565 2.791851 4.127047 3.525905 2.202078 14 H 3.283327 3.625163 4.101351 2.969550 3.297530 15 H 4.119157 3.554441 5.063928 4.211107 2.593700 16 H 3.534666 2.853642 4.230469 4.069896 2.512434 6 7 8 9 10 6 H 0.000000 7 H 2.428769 0.000000 8 H 3.059948 1.812295 0.000000 9 C 3.302367 4.126178 3.543546 0.000000 10 C 3.636359 3.556628 2.851631 1.383200 0.000000 11 H 4.113782 5.065607 4.232621 1.074489 2.130803 12 H 3.005988 4.230006 4.088521 1.073214 2.133122 13 C 3.307897 2.596290 2.507423 2.419553 1.380809 14 H 4.470881 4.113969 2.990222 2.112456 1.076131 15 H 4.119994 2.751534 2.625979 3.383964 2.129799 16 H 3.005076 2.635625 3.166872 2.709476 2.127917 11 12 13 14 15 11 H 0.000000 12 H 1.812235 0.000000 13 C 3.382974 2.715915 0.000000 14 H 2.429587 3.060283 2.112069 0.000000 15 H 4.254404 3.771640 1.074102 2.431931 0.000000 16 H 3.765506 2.565521 1.072782 3.057842 1.814006 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 -1.049196 -1.221878 -0.256086 2 6 0 -1.444433 -0.018175 0.299888 3 1 0 -1.329514 -2.145124 0.216007 4 1 0 -0.868185 -1.284948 -1.311824 5 6 0 -1.088097 1.197554 -0.249474 6 1 0 -1.818550 -0.026282 1.308779 7 1 0 -1.383877 2.109132 0.236407 8 1 0 -0.909694 1.281023 -1.304307 9 6 0 1.084713 -1.197070 0.257139 10 6 0 1.441541 0.016942 -0.301514 11 1 0 1.379136 -2.111540 -0.224096 12 1 0 0.916770 -1.272859 1.314419 13 6 0 1.056215 1.222307 0.250983 14 1 0 1.800463 0.017560 -1.316025 15 1 0 1.327266 2.142540 -0.232129 16 1 0 0.881732 1.292412 1.307156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5545226 3.6629389 2.3260068 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 227.6147395492 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) = -231.615205367 A.U. after 11 cycles Convg = 0.8626D-08 -V/T = 2.0022 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 -0.010268338 -0.002727873 -0.005331015 2 6 -0.000955439 0.000254691 -0.000278327 3 1 -0.000033664 0.000438018 0.000291676 4 1 0.000018633 -0.000077647 0.000375350 5 6 -0.009614056 -0.002523251 -0.003213950 6 1 -0.000323072 -0.000094926 -0.000080549 7 1 0.000251693 0.000603628 -0.000043755 8 1 -0.000035627 -0.000245605 0.000370754 9 6 0.011462433 0.003156063 0.004096141 10 6 0.001077138 -0.000044208 0.000144143 11 1 -0.000403227 -0.000626050 -0.000055838 12 1 0.000204243 0.000249227 -0.000217715 13 6 0.008491743 0.002243579 0.004723841 14 1 -0.000035648 -0.000038784 -0.000101801 15 1 -0.000039808 -0.000581453 -0.000355671 16 1 0.000202996 0.000014594 -0.000323284 ------------------------------------------------------------------- Cartesian Forces: Max 0.011462433 RMS 0.003268399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002456522 RMS 0.000476966 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.62D-04 DEPred=-1.34D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.4000D+00 3.3329D-01 Trust test= 1.21D+00 RLast= 1.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01404 0.01501 0.01811 0.01916 0.02432 Eigenvalues --- 0.03175 0.03346 0.03833 0.04068 0.04120 Eigenvalues --- 0.04350 0.04661 0.04707 0.05185 0.05464 Eigenvalues --- 0.05541 0.05940 0.06321 0.06567 0.06623 Eigenvalues --- 0.07191 0.08279 0.09401 0.09819 0.10026 Eigenvalues --- 0.10761 0.25871 0.25976 0.26135 0.26327 Eigenvalues --- 0.27580 0.28099 0.29152 0.29473 0.31910 Eigenvalues --- 0.32411 0.33200 0.36494 0.36526 0.37962 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.78378739D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69423 -1.16008 0.46585 Iteration 1 RMS(Cart)= 0.00230473 RMS(Int)= 0.00003037 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00002936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002936 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61454 0.00029 -0.00160 0.00011 -0.00147 2.61307 R2 2.02988 0.00067 0.00030 -0.00008 0.00022 2.03010 R3 2.02767 0.00039 0.00010 0.00006 0.00011 2.02778 R4 4.14776 -0.00246 0.00001 0.00000 0.00002 4.14778 R5 5.25755 -0.00141 0.00234 -0.00065 0.00169 5.25924 R6 4.88753 -0.00133 0.00048 0.00505 0.00551 4.89305 R7 4.75600 -0.00132 0.00174 -0.00005 0.00170 4.75770 R8 2.60944 0.00023 -0.00155 0.00015 -0.00138 2.60807 R9 2.03344 -0.00001 -0.00033 0.00028 -0.00005 2.03339 R10 5.27373 -0.00154 -0.01259 0.00190 -0.01067 5.26305 R11 5.57125 -0.00089 -0.00871 0.00163 -0.00707 5.56418 R12 5.40435 -0.00082 -0.01406 0.00011 -0.01394 5.39041 R13 5.27583 -0.00131 0.00114 -0.00179 -0.00065 5.27518 R14 5.39260 -0.00053 -0.00006 -0.00169 -0.00179 5.39081 R15 4.90201 -0.00140 0.00132 0.00013 0.00146 4.90347 R16 4.73684 -0.00125 0.00108 0.00196 0.00307 4.73991 R17 5.36179 -0.00048 0.00282 0.00147 0.00425 5.36604 R18 2.03050 0.00039 -0.00072 0.00023 -0.00049 2.03001 R19 2.02780 0.00015 -0.00075 0.00030 -0.00049 2.02731 R20 5.27624 -0.00135 -0.01238 0.00211 -0.01026 5.26598 R21 4.16132 -0.00203 0.00001 0.00000 0.00001 4.16134 R22 4.90138 -0.00109 0.00168 0.00056 0.00226 4.90364 R23 4.74781 -0.00106 0.00021 0.00089 0.00113 4.74894 R24 4.90628 -0.00112 -0.00040 0.00373 0.00332 4.90960 R25 5.38880 -0.00072 -0.01351 0.00100 -0.01252 5.37628 R26 4.73834 -0.00102 0.00281 0.00150 0.00432 4.74266 R27 2.61387 0.00037 -0.00128 0.00021 -0.00104 2.61283 R28 2.03049 0.00047 -0.00076 0.00028 -0.00048 2.03001 R29 2.02808 0.00029 -0.00072 0.00030 -0.00046 2.02762 R30 2.60935 0.00019 -0.00177 0.00008 -0.00166 2.60769 R31 2.03359 -0.00001 -0.00028 0.00023 -0.00006 2.03354 R32 2.02976 0.00053 0.00029 -0.00006 0.00022 2.02998 R33 2.02726 0.00038 0.00005 0.00013 0.00013 2.02740 A1 2.09049 -0.00016 0.00149 0.00085 0.00233 2.09282 A2 2.08830 0.00007 0.00143 0.00021 0.00166 2.08996 A3 2.16821 0.00041 -0.00589 0.00036 -0.00553 2.16268 A4 2.01079 -0.00034 -0.00083 -0.00205 -0.00290 2.00789 A5 2.24402 0.00049 0.00005 0.00029 0.00035 2.24437 A6 1.51470 0.00014 -0.00052 -0.00087 -0.00137 1.51333 A7 1.48287 0.00018 0.00211 0.00116 0.00327 1.48614 A8 1.40358 0.00026 0.00174 0.00196 0.00370 1.40728 A9 2.07260 0.00061 0.00035 0.00125 0.00164 2.07425 A10 0.81320 0.00035 -0.00036 0.00012 -0.00022 0.81298 A11 0.82288 0.00033 -0.00137 -0.00019 -0.00154 0.82134 A12 0.72560 0.00031 -0.00057 -0.00053 -0.00108 0.72452 A13 2.13221 -0.00021 -0.00073 -0.00089 -0.00164 2.13056 A14 2.05955 0.00006 0.00153 -0.00030 0.00124 2.06079 A15 1.69477 -0.00012 0.00415 -0.00086 0.00330 1.69807 A16 1.88446 -0.00005 0.00478 -0.00078 0.00400 1.88846 A17 2.05936 0.00004 0.00030 0.00098 0.00128 2.06064 A18 1.70314 -0.00006 -0.00108 0.00014 -0.00094 1.70220 A19 1.89055 -0.00006 -0.00122 -0.00010 -0.00129 1.88926 A20 1.90315 0.00004 0.00057 -0.00086 -0.00030 1.90285 A21 2.13139 0.00009 0.00043 -0.00071 -0.00027 2.13111 A22 1.52192 -0.00009 -0.00023 -0.00085 -0.00110 1.52082 A23 1.90835 0.00002 -0.00124 -0.00043 -0.00167 1.90668 A24 1.52671 -0.00011 -0.00118 -0.00059 -0.00180 1.52491 A25 0.89655 0.00030 0.00032 -0.00021 0.00012 0.89666 A26 1.00115 0.00037 0.00064 -0.00015 0.00050 1.00165 A27 0.75156 0.00020 0.00070 -0.00037 0.00036 0.75191 A28 0.75039 0.00024 0.00074 0.00010 0.00084 0.75123 A29 1.00229 0.00027 -0.00065 -0.00069 -0.00133 1.00096 A30 0.93135 0.00025 -0.00072 -0.00077 -0.00149 0.92986 A31 2.08977 -0.00014 0.00120 0.00144 0.00268 2.09245 A32 2.09725 -0.00012 -0.00240 -0.00148 -0.00374 2.09350 A33 2.16328 0.00036 0.00097 -0.00094 0.00000 2.16327 A34 2.00897 -0.00012 -0.00044 -0.00083 -0.00111 2.00786 A35 2.23516 0.00048 0.00164 0.00193 0.00351 2.23868 A36 1.51499 0.00015 -0.00149 0.00039 -0.00110 1.51389 A37 1.47427 0.00013 0.00130 0.00294 0.00422 1.47849 A38 1.39327 0.00032 0.00334 0.00222 0.00554 1.39882 A39 2.06662 0.00059 0.00201 0.00084 0.00286 2.06948 A40 0.80995 0.00031 0.00120 -0.00003 0.00117 0.81112 A41 0.81917 0.00036 0.00141 -0.00016 0.00125 0.82042 A42 0.72572 0.00025 -0.00034 -0.00061 -0.00095 0.72477 A43 0.81094 0.00039 0.00130 0.00001 0.00131 0.81225 A44 0.82076 0.00040 0.00139 -0.00025 0.00114 0.82190 A45 2.23281 0.00059 0.00221 0.00268 0.00483 2.23764 A46 0.72601 0.00033 -0.00034 -0.00065 -0.00098 0.72503 A47 2.15851 0.00050 0.00147 -0.00039 0.00106 2.15957 A48 1.50762 0.00021 -0.00072 0.00143 0.00070 1.50833 A49 1.41433 0.00029 0.00241 0.00101 0.00341 1.41774 A50 1.47395 0.00020 0.00164 0.00343 0.00503 1.47898 A51 2.08546 0.00062 0.00125 -0.00024 0.00102 2.08647 A52 2.08909 -0.00017 0.00118 0.00125 0.00248 2.09157 A53 2.09467 -0.00014 -0.00248 -0.00146 -0.00380 2.09087 A54 2.00866 -0.00016 -0.00059 -0.00088 -0.00128 2.00737 A55 0.89806 0.00029 0.00015 -0.00032 -0.00017 0.89789 A56 1.00625 0.00025 -0.00095 -0.00092 -0.00186 1.00439 A57 1.70352 -0.00006 0.00374 -0.00132 0.00241 1.70593 A58 1.89045 0.00011 -0.00005 0.00091 0.00086 1.89131 A59 0.75291 0.00023 0.00058 -0.00015 0.00043 0.75335 A60 0.75231 0.00015 0.00063 -0.00045 0.00021 0.75252 A61 2.11626 0.00017 0.00154 0.00047 0.00202 2.11827 A62 1.00406 0.00033 0.00022 -0.00051 -0.00029 1.00377 A63 0.93599 0.00021 -0.00123 -0.00118 -0.00242 0.93357 A64 1.89215 0.00000 0.00426 -0.00128 0.00298 1.89513 A65 1.50684 -0.00002 0.00018 0.00094 0.00109 1.50793 A66 1.70104 -0.00017 -0.00123 0.00004 -0.00119 1.69985 A67 1.89601 0.00011 0.00110 -0.00025 0.00085 1.89686 A68 1.89482 -0.00020 -0.00183 -0.00064 -0.00246 1.89237 A69 1.51400 0.00001 0.00033 -0.00020 0.00012 1.51411 A70 2.13243 -0.00022 -0.00060 -0.00095 -0.00156 2.13087 A71 2.05704 0.00005 0.00025 0.00104 0.00130 2.05833 A72 2.05985 0.00007 0.00154 -0.00018 0.00136 2.06120 A73 0.80939 0.00029 -0.00022 0.00035 0.00015 0.80953 A74 0.82169 0.00025 -0.00134 -0.00018 -0.00150 0.82019 A75 2.23265 0.00045 0.00043 0.00075 0.00119 2.23384 A76 0.72523 0.00024 -0.00053 -0.00053 -0.00104 0.72419 A77 2.16301 0.00032 -0.00557 0.00067 -0.00491 2.15810 A78 1.51277 0.00014 -0.00068 -0.00109 -0.00174 1.51102 A79 1.40032 0.00017 0.00143 0.00158 0.00301 1.40333 A80 1.46942 0.00023 0.00272 0.00187 0.00460 1.47402 A81 2.07330 0.00044 -0.00019 0.00052 0.00039 2.07369 A82 2.09151 -0.00013 0.00142 0.00089 0.00230 2.09381 A83 2.09020 0.00016 0.00159 0.00036 0.00196 2.09216 A84 2.01294 -0.00036 -0.00092 -0.00211 -0.00305 2.00989 D1 3.11709 0.00016 0.00059 0.00159 0.00216 3.11925 D2 0.25041 0.00061 -0.00400 0.00229 -0.00173 0.24867 D3 2.28156 0.00058 -0.00216 0.00109 -0.00107 2.28049 D4 1.94151 0.00048 -0.00210 0.00102 -0.00109 1.94041 D5 -0.49718 -0.00093 0.00532 -0.00133 0.00399 -0.49318 D6 2.91933 -0.00048 0.00072 -0.00063 0.00010 2.91942 D7 -1.33271 -0.00051 0.00257 -0.00182 0.00076 -1.33195 D8 -1.67276 -0.00061 0.00263 -0.00190 0.00074 -1.67202 D9 1.22991 -0.00023 0.00484 0.00180 0.00662 1.23653 D10 -1.63677 0.00022 0.00025 0.00250 0.00272 -1.63405 D11 0.39438 0.00019 0.00209 0.00131 0.00338 0.39776 D12 0.05433 0.00008 0.00216 0.00123 0.00336 0.05769 D13 -2.54936 0.00001 -0.00036 -0.00235 -0.00272 -2.55208 D14 -3.00096 -0.00005 -0.00189 -0.00271 -0.00463 -3.00559 D15 -2.14221 -0.00002 0.00164 -0.00179 -0.00013 -2.14234 D16 1.99565 -0.00011 -0.00185 -0.00129 -0.00314 1.99251 D17 -3.09829 0.00001 0.00261 0.00111 0.00370 -3.09459 D18 2.73330 -0.00004 0.00108 0.00075 0.00179 2.73509 D19 -2.69114 -0.00001 0.00461 0.00168 0.00629 -2.68485 D20 1.44672 -0.00010 0.00112 0.00218 0.00328 1.45000 D21 -2.08271 0.00012 0.00269 0.00037 0.00305 -2.07965 D22 -2.53431 0.00007 0.00115 0.00001 0.00114 -2.53316 D23 -1.67556 0.00009 0.00469 0.00094 0.00564 -1.66992 D24 2.46231 0.00001 0.00119 0.00144 0.00263 2.46494 D25 -3.09937 -0.00014 -0.00802 -0.00261 -0.01066 -3.11003 D26 0.49985 0.00084 -0.00484 -0.00024 -0.00506 0.49479 D27 -1.21646 0.00025 -0.00835 -0.00154 -0.00988 -1.22633 D28 -0.23266 -0.00058 -0.00323 -0.00351 -0.00678 -0.23943 D29 -2.91662 0.00040 -0.00005 -0.00114 -0.00118 -2.91780 D30 1.65026 -0.00020 -0.00356 -0.00243 -0.00599 1.64427 D31 -2.26297 -0.00061 -0.00334 -0.00296 -0.00633 -2.26930 D32 1.33625 0.00037 -0.00016 -0.00059 -0.00073 1.33552 D33 -0.38005 -0.00023 -0.00367 -0.00189 -0.00554 -0.38560 D34 -1.92144 -0.00046 -0.00237 -0.00282 -0.00522 -1.92666 D35 1.67778 0.00052 0.00080 -0.00045 0.00038 1.67816 D36 -0.03853 -0.00008 -0.00270 -0.00174 -0.00443 -0.04296 D37 -2.68988 -0.00006 0.00260 0.00153 0.00414 -2.68575 D38 -1.67141 0.00001 0.00068 0.00071 0.00141 -1.66999 D39 -2.13682 -0.00003 -0.00258 -0.00188 -0.00449 -2.14131 D40 1.44390 -0.00009 0.00259 0.00069 0.00328 1.44718 D41 2.46237 -0.00003 0.00067 -0.00013 0.00055 2.46293 D42 1.99696 -0.00006 -0.00260 -0.00272 -0.00535 1.99161 D43 -3.09497 -0.00003 0.00062 0.00074 0.00136 -3.09361 D44 -2.07649 0.00004 -0.00130 -0.00008 -0.00137 -2.07786 D45 -2.54190 0.00000 -0.00457 -0.00267 -0.00727 -2.54917 D46 2.73462 -0.00007 0.00093 0.00051 0.00143 2.73605 D47 -2.53009 0.00000 -0.00099 -0.00032 -0.00129 -2.53138 D48 -2.99550 -0.00004 -0.00425 -0.00290 -0.00720 -3.00270 D49 2.42150 -0.00002 0.00248 -0.00055 0.00193 2.42343 D50 -2.42021 -0.00003 -0.00083 -0.00205 -0.00288 -2.42309 D51 3.13362 0.00002 0.00052 0.00048 0.00099 3.13461 D52 1.70828 -0.00003 0.00255 0.00085 0.00341 1.71169 D53 -3.13344 -0.00003 -0.00075 -0.00065 -0.00140 -3.13484 D54 2.42039 0.00001 0.00060 0.00188 0.00247 2.42286 D55 -3.13843 0.00000 -0.00008 -0.00023 -0.00030 -3.13873 D56 -1.69696 -0.00001 -0.00338 -0.00172 -0.00511 -1.70207 D57 -2.42632 0.00004 -0.00204 0.00080 -0.00124 -2.42756 D58 -0.94561 0.00043 0.00138 0.00170 0.00307 -0.94254 D59 2.69775 0.00003 -0.00520 -0.00206 -0.00726 2.69049 D60 1.68014 -0.00004 -0.00526 -0.00120 -0.00646 1.67368 D61 2.13191 0.00009 -0.00107 0.00271 0.00163 2.13354 D62 -1.43802 0.00004 -0.00187 -0.00298 -0.00485 -1.44286 D63 -2.45563 -0.00003 -0.00193 -0.00212 -0.00405 -2.45968 D64 -2.00386 0.00010 0.00225 0.00179 0.00404 -1.99981 D65 3.11152 -0.00007 -0.00362 -0.00214 -0.00575 3.10578 D66 2.09391 -0.00014 -0.00368 -0.00128 -0.00495 2.08896 D67 2.54568 -0.00001 0.00050 0.00263 0.00314 2.54883 D68 -2.71910 0.00002 -0.00217 -0.00182 -0.00396 -2.72306 D69 2.54648 -0.00005 -0.00223 -0.00095 -0.00316 2.54331 D70 2.99825 0.00008 0.00195 0.00296 0.00493 3.00318 D71 -2.01970 0.00004 -0.00163 0.00040 -0.00118 -2.02088 D72 2.54135 0.00000 0.00481 0.00285 0.00768 2.54904 D73 2.99631 0.00006 0.00447 0.00300 0.00752 3.00382 D74 2.12509 0.00012 0.00386 0.00304 0.00693 2.13203 D75 -2.01504 0.00013 0.00395 0.00414 0.00812 -2.00692 D76 3.10858 -0.00004 -0.00135 -0.00177 -0.00312 3.10546 D77 -2.71965 0.00002 -0.00169 -0.00161 -0.00329 -2.72294 D78 2.69232 0.00008 -0.00230 -0.00157 -0.00387 2.68845 D79 -1.44781 0.00009 -0.00221 -0.00048 -0.00268 -1.45049 D80 2.08917 -0.00006 0.00054 -0.00098 -0.00045 2.08871 D81 2.54412 0.00000 0.00020 -0.00082 -0.00062 2.54350 D82 1.67291 0.00006 -0.00041 -0.00078 -0.00121 1.67170 D83 -2.46722 0.00007 -0.00032 0.00032 -0.00001 -2.46724 D84 -2.00869 0.00008 -0.00227 -0.00031 -0.00253 -2.01122 D85 -0.96220 0.00041 0.00226 0.00274 0.00499 -0.95721 D86 0.39888 0.00016 0.00216 0.00038 0.00253 0.40141 D87 0.06028 0.00004 0.00098 0.00005 0.00102 0.06130 D88 1.23873 -0.00027 0.00659 -0.00011 0.00647 1.24521 D89 -1.62053 0.00013 0.00153 0.00024 0.00176 -1.61876 D90 2.26666 0.00071 0.00329 0.00323 0.00657 2.27323 D91 1.92805 0.00059 0.00212 0.00290 0.00506 1.93311 D92 3.10651 0.00028 0.00773 0.00274 0.01051 3.11702 D93 0.24725 0.00068 0.00267 0.00309 0.00581 0.25305 D94 -1.34138 -0.00047 -0.00036 0.00038 0.00000 -1.34138 D95 -1.67998 -0.00060 -0.00154 0.00005 -0.00151 -1.68149 D96 -0.50153 -0.00091 0.00407 -0.00011 0.00394 -0.49758 D97 2.92240 -0.00051 -0.00099 0.00024 -0.00077 2.92163 D98 -0.38220 -0.00023 -0.00287 -0.00235 -0.00521 -0.38740 D99 -2.26320 -0.00057 0.00139 -0.00210 -0.00070 -2.26390 D100 1.33829 0.00034 -0.00344 0.00056 -0.00289 1.33539 D101 -0.03853 -0.00011 -0.00308 -0.00253 -0.00558 -0.04411 D102 -1.91953 -0.00045 0.00118 -0.00227 -0.00108 -1.92061 D103 1.68196 0.00046 -0.00365 0.00039 -0.00327 1.67869 D104 -1.22554 0.00029 -0.00474 -0.00204 -0.00675 -1.23229 D105 -3.10654 -0.00005 -0.00048 -0.00179 -0.00225 -3.10879 D106 0.49495 0.00086 -0.00531 0.00087 -0.00444 0.49051 D107 1.63329 -0.00011 0.00012 -0.00219 -0.00204 1.63124 D108 -0.24771 -0.00045 0.00438 -0.00194 0.00246 -0.24525 D109 -2.92941 0.00046 -0.00045 0.00072 0.00027 -2.92914 Item Value Threshold Converged? Maximum Force 0.000398 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.013377 0.001800 NO RMS Displacement 0.002306 0.001200 NO Predicted change in Energy=-1.802511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.084464 2.598725 0.640574 2 6 0 2.858338 2.014557 -0.345294 3 1 0 2.001585 2.130879 1.604073 4 1 0 1.929229 3.660483 0.636322 5 6 0 2.975337 2.563058 -1.606332 6 1 0 3.170259 0.994184 -0.206105 7 1 0 3.562861 2.064244 -2.354649 8 1 0 2.872564 3.622369 -1.741263 9 6 0 0.083917 2.151335 -0.143823 10 6 0 0.199793 2.707578 -1.404333 11 1 0 -0.504170 2.646117 0.606727 12 1 0 0.179706 1.090023 -0.018484 13 6 0 0.965868 2.126817 -2.394307 14 1 0 -0.102265 3.732395 -1.532809 15 1 0 1.056196 2.604190 -3.352380 16 1 0 1.119237 1.064988 -2.397542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382776 0.000000 3 H 1.074281 2.132508 0.000000 4 H 1.073055 2.129762 1.811482 0.000000 5 C 2.417336 1.380130 3.382554 2.707061 0.000000 6 H 2.114324 1.076024 2.436108 3.059246 2.111870 7 H 3.382704 2.129866 4.255997 3.763328 1.074234 8 H 2.709630 2.129317 3.764893 2.558171 1.072805 9 C 2.194909 2.785088 2.594805 2.508253 3.266307 10 C 2.783069 2.944436 3.553807 2.839586 2.786635 11 H 2.589289 3.551292 2.745719 2.636522 4.124500 12 H 2.517666 2.852480 2.652418 3.177557 3.536474 13 C 3.268708 2.791505 4.130347 3.530568 2.202084 14 H 3.284902 3.623028 4.102568 2.972754 3.293082 15 H 4.123232 3.554989 5.067959 4.217544 2.594894 16 H 3.537535 2.852696 4.234098 4.073943 2.513033 6 7 8 9 10 6 H 0.000000 7 H 2.432161 0.000000 8 H 3.058216 1.811217 0.000000 9 C 3.296724 4.122910 3.534446 0.000000 10 C 3.632511 3.553478 2.845007 1.382649 0.000000 11 H 4.109867 5.064491 4.227110 1.074235 2.131597 12 H 2.997966 4.225224 4.078263 1.072972 2.130133 13 C 3.306119 2.598049 2.509708 2.417254 1.379929 14 H 4.468484 4.109902 2.984152 2.112746 1.076102 15 H 4.118304 2.751432 2.632789 3.383081 2.130493 16 H 3.002349 2.640389 3.169394 2.707634 2.128366 11 12 13 14 15 11 H 0.000000 12 H 1.811078 0.000000 13 C 3.381847 2.708787 0.000000 14 H 2.432929 3.058565 2.112100 0.000000 15 H 4.255705 3.765076 1.074220 2.434279 0.000000 16 H 3.763117 2.557979 1.072852 3.058576 1.812411 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 -1.070172 -1.206035 -0.255527 2 6 0 -1.441877 0.003345 0.302420 3 1 0 -1.363691 -2.125948 0.215309 4 1 0 -0.892320 -1.272870 -1.311627 5 6 0 -1.067565 1.211294 -0.250309 6 1 0 -1.813880 0.002201 1.312093 7 1 0 -1.351492 2.130011 0.228567 8 1 0 -0.890175 1.285293 -1.305755 9 6 0 1.064106 -1.211019 0.256781 10 6 0 1.439499 -0.004074 -0.303649 11 1 0 1.347608 -2.131968 -0.218046 12 1 0 0.896689 -1.278663 1.314450 13 6 0 1.076658 1.206196 0.251146 14 1 0 1.798516 -0.009293 -1.318082 15 1 0 1.361542 2.123699 -0.229454 16 1 0 0.903306 1.279298 1.307374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5594217 3.6662894 2.3296043 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 227.7198973425 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) = -231.615240419 A.U. after 11 cycles Convg = 0.4026D-08 -V/T = 2.0022 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 -0.011190771 -0.002671083 -0.004677902 2 6 0.000004306 -0.000024904 -0.000090143 3 1 0.000045932 0.000186384 0.000100155 4 1 0.000101411 -0.000084208 0.000095389 5 6 -0.009099175 -0.002146224 -0.003541854 6 1 -0.000346079 -0.000089804 -0.000040029 7 1 0.000126192 0.000223776 -0.000138526 8 1 -0.000157485 -0.000013375 0.000072936 9 6 0.010990632 0.002735085 0.004362173 10 6 0.000094307 0.000239608 0.000096458 11 1 -0.000255394 -0.000239827 0.000055475 12 1 0.000301657 0.000023335 0.000059488 13 6 0.009378254 0.002180270 0.003977317 14 1 0.000042481 -0.000030114 -0.000127779 15 1 -0.000110701 -0.000323458 -0.000162983 16 1 0.000074435 0.000034538 -0.000040174 ------------------------------------------------------------------- Cartesian Forces: Max 0.011190771 RMS 0.003262216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002537042 RMS 0.000483266 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.51D-05 DEPred=-1.80D-05 R= 1.94D+00 SS= 1.41D+00 RLast= 5.61D-02 DXNew= 2.4000D+00 1.6838D-01 Trust test= 1.94D+00 RLast= 5.61D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00966 0.01423 0.01816 0.01924 0.02456 Eigenvalues --- 0.03322 0.03467 0.03839 0.04065 0.04101 Eigenvalues --- 0.04353 0.04637 0.04699 0.05186 0.05462 Eigenvalues --- 0.05551 0.05934 0.06242 0.06429 0.06581 Eigenvalues --- 0.07180 0.07833 0.09386 0.09649 0.09872 Eigenvalues --- 0.10669 0.25826 0.26109 0.26210 0.26317 Eigenvalues --- 0.27568 0.28013 0.29145 0.29302 0.31751 Eigenvalues --- 0.32394 0.33187 0.36519 0.36526 0.38130 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.35741747D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07964 -1.61699 0.85502 -0.31767 Iteration 1 RMS(Cart)= 0.00147667 RMS(Int)= 0.00001770 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00001734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001734 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61307 0.00065 -0.00051 0.00029 -0.00023 2.61283 R2 2.03010 0.00063 0.00005 0.00002 0.00008 2.03017 R3 2.02778 0.00040 0.00000 0.00004 0.00007 2.02785 R4 4.14778 -0.00254 0.00001 0.00000 0.00001 4.14778 R5 5.25924 -0.00130 -0.00057 -0.00001 -0.00058 5.25865 R6 4.89305 -0.00141 0.00486 0.00055 0.00541 4.89846 R7 4.75770 -0.00139 -0.00062 -0.00186 -0.00249 4.75521 R8 2.60807 0.00061 -0.00038 0.00013 -0.00026 2.60781 R9 2.03339 -0.00002 0.00019 -0.00030 -0.00011 2.03328 R10 5.26305 -0.00128 -0.00148 -0.00038 -0.00187 5.26119 R11 5.56418 -0.00066 -0.00126 -0.00040 -0.00167 5.56251 R12 5.39041 -0.00061 -0.00481 -0.00267 -0.00748 5.38292 R13 5.27518 -0.00116 -0.00206 -0.00081 -0.00287 5.27231 R14 5.39081 -0.00054 -0.00247 -0.00324 -0.00569 5.38512 R15 4.90347 -0.00149 0.00064 0.00043 0.00106 4.90453 R16 4.73991 -0.00127 0.00164 0.00016 0.00179 4.74170 R17 5.36604 -0.00051 0.00153 -0.00088 0.00068 5.36672 R18 2.03001 0.00056 0.00004 -0.00001 0.00004 2.03005 R19 2.02731 0.00036 0.00001 0.00008 0.00012 2.02743 R20 5.26598 -0.00108 -0.00125 -0.00028 -0.00154 5.26444 R21 4.16134 -0.00210 0.00001 0.00000 0.00000 4.16134 R22 4.90364 -0.00118 0.00123 0.00088 0.00210 4.90574 R23 4.74894 -0.00107 0.00034 -0.00061 -0.00028 4.74867 R24 4.90960 -0.00118 0.00328 -0.00030 0.00298 4.91258 R25 5.37628 -0.00051 -0.00376 -0.00210 -0.00586 5.37042 R26 4.74266 -0.00109 0.00128 -0.00076 0.00052 4.74318 R27 2.61283 0.00071 -0.00024 0.00020 -0.00005 2.61278 R28 2.03001 0.00064 0.00008 -0.00001 0.00008 2.03009 R29 2.02762 0.00049 0.00002 0.00006 0.00010 2.02773 R30 2.60769 0.00059 -0.00058 0.00030 -0.00028 2.60740 R31 2.03354 -0.00003 0.00015 -0.00029 -0.00014 2.03340 R32 2.02998 0.00050 0.00006 0.00001 0.00008 2.03007 R33 2.02740 0.00038 0.00007 -0.00002 0.00008 2.02747 A1 2.09282 -0.00020 0.00143 0.00008 0.00151 2.09434 A2 2.08996 -0.00011 0.00119 -0.00083 0.00035 2.09030 A3 2.16268 0.00050 -0.00112 -0.00035 -0.00147 2.16120 A4 2.00789 -0.00014 -0.00296 0.00073 -0.00222 2.00567 A5 2.24437 0.00055 0.00044 0.00030 0.00073 2.24510 A6 1.51333 0.00014 -0.00116 0.00009 -0.00106 1.51227 A7 1.48614 0.00011 0.00187 0.00027 0.00214 1.48827 A8 1.40728 0.00030 0.00202 0.00057 0.00259 1.40987 A9 2.07425 0.00070 0.00112 0.00039 0.00149 2.07573 A10 0.81298 0.00043 0.00022 0.00003 0.00024 0.81321 A11 0.82134 0.00044 -0.00046 0.00019 -0.00028 0.82106 A12 0.72452 0.00040 -0.00059 0.00013 -0.00047 0.72405 A13 2.13056 -0.00020 -0.00102 -0.00039 -0.00140 2.12916 A14 2.06079 0.00002 -0.00003 0.00003 0.00001 2.06080 A15 1.69807 -0.00012 0.00026 0.00022 0.00048 1.69855 A16 1.88846 -0.00011 0.00072 0.00003 0.00074 1.88920 A17 2.06064 0.00006 0.00114 0.00034 0.00149 2.06213 A18 1.70220 -0.00001 0.00004 0.00010 0.00014 1.70234 A19 1.88926 0.00002 -0.00015 0.00043 0.00027 1.88952 A20 1.90285 0.00004 -0.00085 -0.00053 -0.00138 1.90147 A21 2.13111 0.00012 -0.00066 -0.00054 -0.00119 2.12992 A22 1.52082 -0.00011 -0.00111 -0.00069 -0.00179 1.51903 A23 1.90668 0.00005 -0.00078 -0.00067 -0.00145 1.90523 A24 1.52491 -0.00008 -0.00099 -0.00084 -0.00181 1.52310 A25 0.89666 0.00041 -0.00011 0.00009 -0.00002 0.89665 A26 1.00165 0.00040 0.00026 -0.00014 0.00012 1.00177 A27 0.75191 0.00028 -0.00008 0.00027 0.00017 0.75208 A28 0.75123 0.00024 0.00048 0.00010 0.00057 0.75181 A29 1.00096 0.00041 -0.00079 0.00018 -0.00061 1.00035 A30 0.92986 0.00032 -0.00070 -0.00020 -0.00090 0.92897 A31 2.09245 -0.00015 0.00232 0.00019 0.00247 2.09492 A32 2.09350 -0.00007 -0.00201 0.00005 -0.00204 2.09146 A33 2.16327 0.00034 -0.00096 -0.00052 -0.00148 2.16180 A34 2.00786 -0.00011 -0.00089 0.00023 -0.00076 2.00711 A35 2.23868 0.00048 0.00208 -0.00003 0.00207 2.24075 A36 1.51389 0.00013 -0.00042 -0.00057 -0.00097 1.51292 A37 1.47849 0.00013 0.00301 0.00051 0.00353 1.48202 A38 1.39882 0.00023 0.00274 0.00014 0.00290 1.40172 A39 2.06948 0.00053 0.00089 -0.00024 0.00064 2.07011 A40 0.81112 0.00035 0.00029 0.00009 0.00038 0.81150 A41 0.82042 0.00036 0.00037 -0.00009 0.00027 0.82069 A42 0.72477 0.00031 -0.00083 0.00012 -0.00071 0.72407 A43 0.81225 0.00042 0.00036 0.00009 0.00046 0.81270 A44 0.82190 0.00040 0.00027 -0.00011 0.00015 0.82205 A45 2.23764 0.00058 0.00300 0.00047 0.00348 2.24113 A46 0.72503 0.00038 -0.00086 0.00014 -0.00073 0.72430 A47 2.15957 0.00049 -0.00025 -0.00011 -0.00035 2.15922 A48 1.50833 0.00018 0.00085 0.00016 0.00103 1.50936 A49 1.41774 0.00020 0.00124 -0.00081 0.00044 1.41817 A50 1.47898 0.00018 0.00358 0.00078 0.00438 1.48336 A51 2.08647 0.00058 -0.00044 -0.00100 -0.00145 2.08502 A52 2.09157 -0.00020 0.00213 0.00013 0.00221 2.09378 A53 2.09087 -0.00008 -0.00204 0.00008 -0.00204 2.08883 A54 2.00737 -0.00015 -0.00093 0.00015 -0.00088 2.00649 A55 0.89789 0.00040 -0.00027 0.00000 -0.00027 0.89762 A56 1.00439 0.00039 -0.00109 0.00002 -0.00108 1.00331 A57 1.70593 -0.00005 -0.00033 -0.00011 -0.00044 1.70549 A58 1.89131 0.00013 0.00095 0.00045 0.00139 1.89271 A59 0.75335 0.00024 0.00018 -0.00004 0.00014 0.75348 A60 0.75252 0.00024 -0.00017 0.00021 0.00003 0.75255 A61 2.11827 0.00019 0.00088 0.00043 0.00130 2.11957 A62 1.00377 0.00037 -0.00022 -0.00035 -0.00058 1.00320 A63 0.93357 0.00029 -0.00124 -0.00045 -0.00168 0.93189 A64 1.89513 -0.00005 0.00009 -0.00026 -0.00017 1.89496 A65 1.50793 -0.00001 0.00097 0.00041 0.00140 1.50932 A66 1.69985 -0.00012 -0.00009 0.00004 -0.00005 1.69980 A67 1.89686 0.00009 -0.00005 -0.00004 -0.00009 1.89677 A68 1.89237 -0.00011 -0.00086 0.00005 -0.00082 1.89155 A69 1.51411 -0.00003 -0.00026 -0.00015 -0.00040 1.51371 A70 2.13087 -0.00021 -0.00104 -0.00042 -0.00145 2.12941 A71 2.05833 0.00007 0.00119 0.00051 0.00170 2.06003 A72 2.06120 0.00003 0.00011 0.00003 0.00015 2.06136 A73 0.80953 0.00038 0.00049 0.00017 0.00065 0.81018 A74 0.82019 0.00037 -0.00043 0.00019 -0.00025 0.81994 A75 2.23384 0.00051 0.00103 0.00071 0.00172 2.23556 A76 0.72419 0.00033 -0.00059 0.00015 -0.00045 0.72374 A77 2.15810 0.00040 -0.00074 -0.00017 -0.00093 2.15717 A78 1.51102 0.00014 -0.00140 -0.00001 -0.00140 1.50962 A79 1.40333 0.00022 0.00157 0.00036 0.00193 1.40526 A80 1.47402 0.00015 0.00278 0.00093 0.00372 1.47774 A81 2.07369 0.00055 0.00024 -0.00009 0.00012 2.07381 A82 2.09381 -0.00017 0.00143 0.00025 0.00168 2.09549 A83 2.09216 -0.00005 0.00137 -0.00088 0.00049 2.09265 A84 2.00989 -0.00015 -0.00304 0.00065 -0.00237 2.00752 D1 3.11925 0.00015 0.00211 0.00084 0.00296 3.12221 D2 0.24867 0.00065 0.00146 0.00083 0.00230 0.25097 D3 2.28049 0.00064 0.00070 0.00018 0.00088 2.28136 D4 1.94041 0.00051 0.00069 -0.00014 0.00056 1.94097 D5 -0.49318 -0.00096 0.00051 0.00101 0.00152 -0.49167 D6 2.91942 -0.00046 -0.00014 0.00099 0.00086 2.92028 D7 -1.33195 -0.00047 -0.00090 0.00034 -0.00057 -1.33251 D8 -1.67202 -0.00061 -0.00091 0.00002 -0.00088 -1.67290 D9 1.23653 -0.00029 0.00344 0.00092 0.00437 1.24090 D10 -1.63405 0.00021 0.00279 0.00090 0.00371 -1.63034 D11 0.39776 0.00020 0.00203 0.00025 0.00229 0.40005 D12 0.05769 0.00007 0.00203 -0.00007 0.00197 0.05966 D13 -2.55208 0.00007 -0.00277 -0.00042 -0.00319 -2.55527 D14 -3.00559 0.00004 -0.00357 -0.00057 -0.00413 -3.00971 D15 -2.14234 0.00002 -0.00159 0.00012 -0.00148 -2.14382 D16 1.99251 -0.00003 -0.00193 -0.00004 -0.00197 1.99055 D17 -3.09459 -0.00002 0.00189 0.00011 0.00201 -3.09258 D18 2.73509 -0.00005 0.00109 -0.00003 0.00107 2.73616 D19 -2.68485 -0.00007 0.00306 0.00066 0.00372 -2.68113 D20 1.45000 -0.00012 0.00273 0.00050 0.00323 1.45324 D21 -2.07965 0.00011 0.00116 0.00018 0.00135 -2.07831 D22 -2.53316 0.00008 0.00036 0.00004 0.00041 -2.53275 D23 -1.66992 0.00006 0.00234 0.00073 0.00306 -1.66686 D24 2.46494 0.00001 0.00200 0.00057 0.00257 2.46751 D25 -3.11003 -0.00001 -0.00465 -0.00059 -0.00523 -3.11526 D26 0.49479 0.00083 -0.00239 -0.00181 -0.00421 0.49058 D27 -1.22633 0.00033 -0.00396 -0.00169 -0.00565 -1.23198 D28 -0.23943 -0.00051 -0.00418 -0.00063 -0.00479 -0.24422 D29 -2.91780 0.00032 -0.00192 -0.00184 -0.00377 -2.92157 D30 1.64427 -0.00018 -0.00349 -0.00173 -0.00521 1.63906 D31 -2.26930 -0.00057 -0.00365 -0.00019 -0.00382 -2.27312 D32 1.33552 0.00026 -0.00139 -0.00141 -0.00281 1.33271 D33 -0.38560 -0.00024 -0.00296 -0.00129 -0.00425 -0.38985 D34 -1.92666 -0.00041 -0.00321 -0.00019 -0.00338 -1.93004 D35 1.67816 0.00043 -0.00095 -0.00140 -0.00237 1.67579 D36 -0.04296 -0.00007 -0.00252 -0.00128 -0.00381 -0.04677 D37 -2.68575 -0.00007 0.00237 0.00081 0.00318 -2.68256 D38 -1.66999 0.00007 0.00079 0.00103 0.00181 -1.66819 D39 -2.14131 0.00004 -0.00304 0.00015 -0.00287 -2.14418 D40 1.44718 -0.00014 0.00139 0.00058 0.00197 1.44914 D41 2.46293 -0.00001 -0.00020 0.00080 0.00059 2.46352 D42 1.99161 -0.00004 -0.00402 -0.00008 -0.00409 1.98753 D43 -3.09361 -0.00002 0.00100 0.00012 0.00112 -3.09249 D44 -2.07786 0.00011 -0.00059 0.00034 -0.00026 -2.07811 D45 -2.54917 0.00009 -0.00441 -0.00053 -0.00493 -2.55411 D46 2.73605 -0.00005 0.00090 -0.00018 0.00072 2.73677 D47 -2.53138 0.00008 -0.00068 0.00004 -0.00065 -2.53204 D48 -3.00270 0.00005 -0.00451 -0.00084 -0.00533 -3.00803 D49 2.42343 -0.00005 -0.00029 0.00050 0.00020 2.42363 D50 -2.42309 0.00000 -0.00243 -0.00044 -0.00287 -2.42596 D51 3.13461 0.00002 0.00062 0.00048 0.00111 3.13572 D52 1.71169 -0.00007 0.00128 0.00046 0.00173 1.71342 D53 -3.13484 -0.00003 -0.00086 -0.00048 -0.00134 -3.13618 D54 2.42286 -0.00001 0.00220 0.00044 0.00264 2.42550 D55 -3.13873 0.00000 -0.00028 -0.00023 -0.00051 -3.13924 D56 -1.70207 0.00004 -0.00242 -0.00117 -0.00358 -1.70565 D57 -2.42756 0.00006 0.00064 -0.00025 0.00040 -2.42716 D58 -0.94254 0.00041 0.00200 -0.00012 0.00189 -0.94065 D59 2.69049 0.00008 -0.00359 -0.00089 -0.00448 2.68601 D60 1.67368 -0.00001 -0.00271 -0.00092 -0.00363 1.67005 D61 2.13354 0.00005 0.00273 0.00080 0.00353 2.13708 D62 -1.44286 0.00007 -0.00378 -0.00100 -0.00478 -1.44765 D63 -2.45968 -0.00002 -0.00290 -0.00103 -0.00393 -2.46361 D64 -1.99981 0.00003 0.00254 0.00069 0.00323 -1.99658 D65 3.10578 -0.00004 -0.00324 -0.00083 -0.00408 3.10170 D66 2.08896 -0.00013 -0.00236 -0.00086 -0.00322 2.08574 D67 2.54883 -0.00007 0.00309 0.00085 0.00394 2.55277 D68 -2.72306 0.00003 -0.00248 -0.00072 -0.00322 -2.72628 D69 2.54331 -0.00006 -0.00161 -0.00075 -0.00237 2.54094 D70 3.00318 -0.00001 0.00384 0.00097 0.00479 3.00797 D71 -2.02088 -0.00011 0.00062 -0.00097 -0.00037 -2.02125 D72 2.54904 -0.00009 0.00463 0.00057 0.00519 2.55422 D73 3.00382 -0.00003 0.00464 0.00081 0.00543 3.00925 D74 2.13203 0.00004 0.00457 0.00061 0.00517 2.13719 D75 -2.00692 0.00010 0.00584 0.00118 0.00701 -1.99991 D76 3.10546 -0.00006 -0.00230 -0.00099 -0.00328 3.10218 D77 -2.72294 0.00000 -0.00228 -0.00075 -0.00304 -2.72598 D78 2.68845 0.00007 -0.00236 -0.00095 -0.00331 2.68514 D79 -1.45049 0.00012 -0.00109 -0.00038 -0.00146 -1.45196 D80 2.08871 -0.00013 -0.00075 -0.00118 -0.00191 2.08681 D81 2.54350 -0.00008 -0.00073 -0.00093 -0.00166 2.54184 D82 1.67170 0.00000 -0.00081 -0.00113 -0.00193 1.66977 D83 -2.46724 0.00005 0.00047 -0.00056 -0.00009 -2.46733 D84 -2.01122 -0.00007 -0.00031 -0.00165 -0.00199 -2.01321 D85 -0.95721 0.00038 0.00330 0.00064 0.00394 -0.95327 D86 0.40141 0.00018 0.00099 0.00010 0.00109 0.40250 D87 0.06130 0.00005 0.00030 -0.00004 0.00027 0.06156 D88 1.24521 -0.00033 0.00180 0.00043 0.00224 1.24744 D89 -1.61876 0.00012 0.00063 -0.00009 0.00055 -1.61821 D90 2.27323 0.00067 0.00392 0.00035 0.00424 2.27747 D91 1.93311 0.00053 0.00323 0.00021 0.00342 1.93653 D92 3.11702 0.00015 0.00474 0.00068 0.00539 3.12241 D93 0.25305 0.00061 0.00357 0.00017 0.00370 0.25675 D94 -1.34138 -0.00038 0.00106 0.00124 0.00231 -1.33907 D95 -1.68149 -0.00051 0.00037 0.00110 0.00149 -1.68000 D96 -0.49758 -0.00089 0.00188 0.00157 0.00346 -0.49413 D97 2.92163 -0.00044 0.00071 0.00106 0.00177 2.92340 D98 -0.38740 -0.00024 -0.00336 -0.00099 -0.00435 -0.39175 D99 -2.26390 -0.00062 -0.00198 -0.00106 -0.00303 -2.26693 D100 1.33539 0.00030 -0.00066 -0.00128 -0.00193 1.33346 D101 -0.04411 -0.00009 -0.00366 -0.00086 -0.00453 -0.04864 D102 -1.92061 -0.00047 -0.00228 -0.00093 -0.00322 -1.92382 D103 1.67869 0.00046 -0.00096 -0.00115 -0.00212 1.67657 D104 -1.23229 0.00034 -0.00371 -0.00109 -0.00482 -1.23710 D105 -3.10879 -0.00004 -0.00234 -0.00116 -0.00350 -3.11229 D106 0.49051 0.00088 -0.00102 -0.00138 -0.00240 0.48811 D107 1.63124 -0.00011 -0.00237 -0.00051 -0.00289 1.62835 D108 -0.24525 -0.00049 -0.00099 -0.00057 -0.00158 -0.24684 D109 -2.92914 0.00043 0.00033 -0.00080 -0.00048 -2.92963 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008315 0.001800 NO RMS Displacement 0.001477 0.001200 NO Predicted change in Energy=-5.322481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085266 2.598538 0.640053 2 6 0 2.857477 2.012810 -0.346020 3 1 0 2.002081 2.132878 1.604630 4 1 0 1.931812 3.660592 0.636014 5 6 0 2.975101 2.563219 -1.606018 6 1 0 3.166861 0.991675 -0.207215 7 1 0 3.564280 2.068644 -2.355879 8 1 0 2.870739 3.622887 -1.737395 9 6 0 0.084239 2.152527 -0.143915 10 6 0 0.200436 2.709170 -1.404190 11 1 0 -0.506285 2.643624 0.607199 12 1 0 0.181901 1.091067 -0.020824 13 6 0 0.965562 2.126242 -2.393415 14 1 0 -0.101077 3.733883 -1.534156 15 1 0 1.055622 2.599820 -3.353444 16 1 0 1.118904 1.064366 -2.395049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382652 0.000000 3 H 1.074322 2.133343 0.000000 4 H 1.073091 2.129890 1.810267 0.000000 5 C 2.416173 1.379994 3.382340 2.705437 0.000000 6 H 2.114171 1.075966 2.437589 3.059330 2.112623 7 H 3.382881 2.131250 4.257961 3.761739 1.074257 8 H 2.705276 2.128015 3.760828 2.552661 1.072868 9 C 2.194912 2.784101 2.595364 2.509198 3.265501 10 C 2.782760 2.943554 3.554017 2.839947 2.785821 11 H 2.592151 3.552667 2.747294 2.641849 4.126117 12 H 2.516351 2.848520 2.653398 3.177433 3.532992 13 C 3.267832 2.789988 4.130227 3.530624 2.202087 14 H 3.285771 3.623093 4.103470 2.974500 3.292186 15 H 4.124099 3.554696 5.069154 4.220039 2.596003 16 H 3.535447 2.849685 4.233102 4.072905 2.512886 6 7 8 9 10 6 H 0.000000 7 H 2.436096 0.000000 8 H 3.058172 1.810854 0.000000 9 C 3.294562 4.124380 3.530683 0.000000 10 C 3.630732 3.554073 2.841905 1.382623 0.000000 11 H 4.109039 5.067537 4.226153 1.074275 2.132941 12 H 2.992424 4.224764 4.072662 1.073026 2.128920 13 C 3.303396 2.599627 2.509982 2.416127 1.379779 14 H 4.467649 4.108904 2.980825 2.113717 1.076028 15 H 4.116092 2.751481 2.636841 3.383007 2.131407 16 H 2.997670 2.643856 3.169774 2.705962 2.128560 11 12 13 14 15 11 H 0.000000 12 H 1.810648 0.000000 13 C 3.381967 2.704607 0.000000 14 H 2.436854 3.058549 2.112002 0.000000 15 H 4.257719 3.761128 1.074265 2.435952 0.000000 16 H 3.761488 2.552574 1.072892 3.058727 1.811117 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 -1.070895 -1.205098 -0.255262 2 6 0 -1.440903 0.004112 0.303872 3 1 0 -1.364786 -2.125960 0.213577 4 1 0 -0.894511 -1.271806 -1.311653 5 6 0 -1.067089 1.211068 -0.251018 6 1 0 -1.810689 0.002755 1.314297 7 1 0 -1.351772 2.131970 0.223242 8 1 0 -0.889242 1.280845 -1.306740 9 6 0 1.063579 -1.211008 0.256231 10 6 0 1.439011 -0.004404 -0.304843 11 1 0 1.348941 -2.133527 -0.214508 12 1 0 0.894964 -1.275542 1.313960 13 6 0 1.076833 1.205079 0.251726 14 1 0 1.798327 -0.008393 -1.319097 15 1 0 1.362899 2.124156 -0.225252 16 1 0 0.902658 1.277013 1.307939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614836 3.6670760 2.3310443 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 227.7519701371 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) = -231.615250422 A.U. after 10 cycles Convg = 0.4766D-08 -V/T = 2.0022 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 -0.011420163 -0.002480373 -0.004312911 2 6 0.000198641 0.000006454 0.000025609 3 1 0.000056323 -0.000041061 -0.000024640 4 1 0.000135310 -0.000076969 -0.000063958 5 6 -0.009077122 -0.001909984 -0.003604516 6 1 -0.000217878 -0.000081080 -0.000092621 7 1 -0.000021767 0.000013077 -0.000046687 8 1 -0.000096925 -0.000029729 -0.000002293 9 6 0.010985286 0.002475590 0.004391806 10 6 -0.000115476 0.000155561 0.000003251 11 1 -0.000067834 -0.000025622 -0.000013703 12 1 0.000209506 0.000032528 0.000113280 13 6 0.009581047 0.002021821 0.003590312 14 1 -0.000028647 -0.000016973 -0.000050097 15 1 -0.000112984 -0.000075387 -0.000025161 16 1 -0.000007319 0.000032147 0.000112331 ------------------------------------------------------------------- Cartesian Forces: Max 0.011420163 RMS 0.003257564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002543834 RMS 0.000483468 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.00D-05 DEPred=-5.32D-06 R= 1.88D+00 SS= 1.41D+00 RLast= 3.81D-02 DXNew= 2.4000D+00 1.1444D-01 Trust test= 1.88D+00 RLast= 3.81D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00703 0.01378 0.01819 0.01957 0.02422 Eigenvalues --- 0.02721 0.03336 0.03840 0.03899 0.04066 Eigenvalues --- 0.04331 0.04486 0.04690 0.05207 0.05458 Eigenvalues --- 0.05568 0.05927 0.06149 0.06499 0.06611 Eigenvalues --- 0.07112 0.08146 0.09372 0.09676 0.10184 Eigenvalues --- 0.10732 0.25784 0.25985 0.26138 0.26320 Eigenvalues --- 0.27561 0.28051 0.29142 0.29379 0.31968 Eigenvalues --- 0.32376 0.33189 0.36504 0.36526 0.38583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.17945118D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19256 -2.09334 1.25401 -0.55647 0.20324 Iteration 1 RMS(Cart)= 0.00085218 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001062 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61283 0.00073 0.00036 -0.00012 0.00024 2.61308 R2 2.03017 0.00061 0.00001 -0.00005 -0.00005 2.03013 R3 2.02785 0.00039 0.00007 -0.00022 -0.00017 2.02768 R4 4.14778 -0.00254 0.00000 0.00000 0.00000 4.14778 R5 5.25865 -0.00125 -0.00057 0.00013 -0.00043 5.25822 R6 4.89846 -0.00149 0.00230 0.00034 0.00264 4.90110 R7 4.75521 -0.00139 -0.00274 -0.00089 -0.00363 4.75159 R8 2.60781 0.00064 0.00022 -0.00016 0.00006 2.60787 R9 2.03328 0.00000 -0.00025 0.00023 -0.00001 2.03327 R10 5.26119 -0.00125 0.00075 0.00017 0.00092 5.26211 R11 5.56251 -0.00059 0.00024 0.00019 0.00044 5.56295 R12 5.38292 -0.00055 -0.00301 -0.00041 -0.00342 5.37950 R13 5.27231 -0.00110 -0.00188 -0.00057 -0.00244 5.26987 R14 5.38512 -0.00054 -0.00474 -0.00104 -0.00579 5.37933 R15 4.90453 -0.00151 0.00055 0.00001 0.00056 4.90509 R16 4.74170 -0.00127 0.00057 0.00048 0.00107 4.74276 R17 5.36672 -0.00053 -0.00089 0.00085 -0.00006 5.36666 R18 2.03005 0.00054 0.00012 -0.00010 0.00002 2.03007 R19 2.02743 0.00036 0.00024 -0.00029 -0.00007 2.02736 R20 5.26444 -0.00105 0.00092 0.00027 0.00120 5.26564 R21 4.16134 -0.00210 0.00000 0.00000 0.00000 4.16134 R22 4.90574 -0.00120 0.00125 0.00038 0.00164 4.90738 R23 4.74867 -0.00106 -0.00067 -0.00002 -0.00069 4.74798 R24 4.91258 -0.00125 0.00085 -0.00026 0.00058 4.91317 R25 5.37042 -0.00046 -0.00203 0.00008 -0.00196 5.36846 R26 4.74318 -0.00110 -0.00089 0.00000 -0.00088 4.74229 R27 2.61278 0.00072 0.00031 -0.00013 0.00018 2.61296 R28 2.03009 0.00063 0.00013 -0.00009 0.00003 2.03012 R29 2.02773 0.00048 0.00020 -0.00026 -0.00007 2.02766 R30 2.60740 0.00066 0.00038 -0.00018 0.00021 2.60761 R31 2.03340 0.00000 -0.00025 0.00021 -0.00004 2.03335 R32 2.03007 0.00048 0.00001 -0.00005 -0.00005 2.03002 R33 2.02747 0.00035 0.00002 -0.00015 -0.00014 2.02733 A1 2.09434 -0.00024 0.00041 -0.00021 0.00020 2.09454 A2 2.09030 -0.00018 -0.00075 -0.00018 -0.00092 2.08938 A3 2.16120 0.00051 -0.00001 0.00005 0.00005 2.16126 A4 2.00567 -0.00003 -0.00008 0.00018 0.00009 2.00576 A5 2.24510 0.00054 0.00050 -0.00004 0.00047 2.24557 A6 1.51227 0.00017 -0.00023 0.00018 -0.00005 1.51222 A7 1.48827 0.00009 0.00070 -0.00015 0.00055 1.48882 A8 1.40987 0.00031 0.00114 0.00031 0.00145 1.41132 A9 2.07573 0.00070 0.00077 0.00037 0.00115 2.07689 A10 0.81321 0.00042 0.00016 -0.00009 0.00008 0.81329 A11 0.82106 0.00045 0.00024 -0.00001 0.00024 0.82130 A12 0.72405 0.00040 0.00001 -0.00003 -0.00001 0.72403 A13 2.12916 -0.00021 -0.00071 -0.00010 -0.00081 2.12836 A14 2.06080 0.00003 -0.00018 0.00026 0.00007 2.06087 A15 1.69855 -0.00012 -0.00022 -0.00004 -0.00025 1.69830 A16 1.88920 -0.00014 -0.00037 -0.00013 -0.00049 1.88871 A17 2.06213 0.00005 0.00078 -0.00027 0.00051 2.06264 A18 1.70234 -0.00003 0.00029 0.00001 0.00030 1.70264 A19 1.88952 0.00002 0.00063 0.00016 0.00080 1.89032 A20 1.90147 0.00006 -0.00102 -0.00022 -0.00124 1.90023 A21 2.12992 0.00013 -0.00094 -0.00054 -0.00148 2.12844 A22 1.51903 -0.00009 -0.00118 -0.00020 -0.00138 1.51765 A23 1.90523 0.00006 -0.00091 -0.00067 -0.00158 1.90366 A24 1.52310 -0.00006 -0.00117 -0.00070 -0.00188 1.52122 A25 0.89665 0.00041 0.00003 -0.00005 -0.00002 0.89662 A26 1.00177 0.00038 -0.00016 -0.00008 -0.00024 1.00153 A27 0.75208 0.00028 0.00018 -0.00004 0.00015 0.75223 A28 0.75181 0.00023 0.00019 -0.00005 0.00014 0.75195 A29 1.00035 0.00042 0.00002 0.00000 0.00003 1.00039 A30 0.92897 0.00031 -0.00037 -0.00003 -0.00040 0.92856 A31 2.09492 -0.00020 0.00086 0.00000 0.00089 2.09581 A32 2.09146 -0.00003 -0.00042 0.00007 -0.00030 2.09116 A33 2.16180 0.00036 -0.00110 -0.00028 -0.00139 2.16041 A34 2.00711 -0.00010 -0.00010 0.00005 0.00001 2.00712 A35 2.24075 0.00046 0.00048 -0.00020 0.00027 2.24102 A36 1.51292 0.00013 -0.00062 -0.00017 -0.00081 1.51211 A37 1.48202 0.00011 0.00150 0.00006 0.00155 1.48358 A38 1.40172 0.00020 0.00068 0.00022 0.00089 1.40261 A39 2.07011 0.00052 -0.00029 0.00008 -0.00021 2.06990 A40 0.81150 0.00035 0.00005 -0.00014 -0.00009 0.81141 A41 0.82069 0.00035 -0.00017 -0.00014 -0.00031 0.82038 A42 0.72407 0.00033 -0.00011 -0.00003 -0.00014 0.72392 A43 0.81270 0.00042 0.00006 -0.00010 -0.00004 0.81266 A44 0.82205 0.00039 -0.00023 -0.00016 -0.00039 0.82166 A45 2.24113 0.00055 0.00133 0.00017 0.00149 2.24262 A46 0.72430 0.00040 -0.00010 -0.00004 -0.00014 0.72416 A47 2.15922 0.00050 -0.00043 0.00009 -0.00035 2.15887 A48 1.50936 0.00017 0.00060 0.00035 0.00093 1.51030 A49 1.41817 0.00018 -0.00087 -0.00054 -0.00142 1.41676 A50 1.48336 0.00015 0.00198 0.00024 0.00221 1.48557 A51 2.08502 0.00058 -0.00156 -0.00055 -0.00210 2.08292 A52 2.09378 -0.00024 0.00071 -0.00004 0.00070 2.09448 A53 2.08883 -0.00004 -0.00039 0.00007 -0.00026 2.08857 A54 2.00649 -0.00014 -0.00020 0.00001 -0.00012 2.00637 A55 0.89762 0.00041 -0.00011 -0.00012 -0.00023 0.89739 A56 1.00331 0.00041 -0.00024 -0.00013 -0.00037 1.00294 A57 1.70549 -0.00005 -0.00076 -0.00031 -0.00108 1.70441 A58 1.89271 0.00012 0.00088 0.00022 0.00110 1.89381 A59 0.75348 0.00023 -0.00006 -0.00017 -0.00022 0.75326 A60 0.75255 0.00024 0.00009 -0.00008 0.00002 0.75257 A61 2.11957 0.00019 0.00060 0.00024 0.00085 2.12042 A62 1.00320 0.00036 -0.00052 -0.00027 -0.00079 1.00241 A63 0.93189 0.00028 -0.00079 -0.00024 -0.00103 0.93086 A64 1.89496 -0.00006 -0.00086 -0.00039 -0.00125 1.89372 A65 1.50932 -0.00001 0.00083 0.00031 0.00113 1.51045 A66 1.69980 -0.00013 0.00020 -0.00004 0.00015 1.69996 A67 1.89677 0.00010 -0.00022 0.00019 -0.00003 1.89674 A68 1.89155 -0.00011 0.00001 -0.00017 -0.00016 1.89139 A69 1.51371 -0.00002 -0.00031 0.00026 -0.00006 1.51365 A70 2.12941 -0.00021 -0.00077 -0.00011 -0.00089 2.12853 A71 2.06003 0.00006 0.00099 -0.00020 0.00080 2.06082 A72 2.06136 0.00004 -0.00013 0.00030 0.00016 2.06152 A73 0.81018 0.00037 0.00040 0.00003 0.00044 0.81062 A74 0.81994 0.00038 0.00025 0.00000 0.00025 0.82019 A75 2.23556 0.00050 0.00114 0.00030 0.00144 2.23701 A76 0.72374 0.00033 0.00003 -0.00004 0.00000 0.72374 A77 2.15717 0.00040 0.00029 0.00021 0.00050 2.15767 A78 1.50962 0.00016 -0.00041 0.00013 -0.00029 1.50934 A79 1.40526 0.00024 0.00077 0.00018 0.00095 1.40621 A80 1.47774 0.00012 0.00174 0.00037 0.00211 1.47985 A81 2.07381 0.00056 -0.00005 -0.00001 -0.00004 2.07377 A82 2.09549 -0.00020 0.00062 -0.00016 0.00045 2.09594 A83 2.09265 -0.00013 -0.00075 -0.00019 -0.00094 2.09172 A84 2.00752 -0.00003 -0.00019 0.00014 -0.00005 2.00747 D1 3.12221 0.00012 0.00170 0.00009 0.00178 3.12399 D2 0.25097 0.00063 0.00209 0.00058 0.00266 0.25363 D3 2.28136 0.00063 0.00076 -0.00015 0.00062 2.28198 D4 1.94097 0.00048 0.00039 -0.00024 0.00014 1.94112 D5 -0.49167 -0.00096 0.00067 -0.00037 0.00030 -0.49137 D6 2.92028 -0.00046 0.00106 0.00012 0.00117 2.92146 D7 -1.33251 -0.00046 -0.00026 -0.00061 -0.00086 -1.33338 D8 -1.67290 -0.00060 -0.00064 -0.00069 -0.00134 -1.67424 D9 1.24090 -0.00033 0.00168 -0.00004 0.00164 1.24253 D10 -1.63034 0.00018 0.00206 0.00045 0.00251 -1.62783 D11 0.40005 0.00018 0.00074 -0.00027 0.00047 0.40052 D12 0.05966 0.00004 0.00036 -0.00036 0.00000 0.05966 D13 -2.55527 0.00013 -0.00145 0.00017 -0.00128 -2.55655 D14 -3.00971 0.00011 -0.00169 0.00021 -0.00149 -3.01120 D15 -2.14382 0.00007 -0.00067 0.00038 -0.00029 -2.14411 D16 1.99055 0.00001 -0.00048 0.00011 -0.00037 1.99018 D17 -3.09258 -0.00003 0.00046 -0.00031 0.00015 -3.09243 D18 2.73616 -0.00005 0.00023 -0.00027 -0.00006 2.73611 D19 -2.68113 -0.00009 0.00124 -0.00010 0.00114 -2.67999 D20 1.45324 -0.00015 0.00143 -0.00036 0.00106 1.45430 D21 -2.07831 0.00010 0.00027 -0.00030 -0.00003 -2.07834 D22 -2.53275 0.00008 0.00003 -0.00026 -0.00024 -2.53299 D23 -1.66686 0.00004 0.00105 -0.00009 0.00096 -1.66590 D24 2.46751 -0.00002 0.00124 -0.00036 0.00088 2.46839 D25 -3.11526 0.00004 -0.00122 0.00009 -0.00114 -3.11640 D26 0.49058 0.00086 -0.00239 -0.00023 -0.00262 0.48796 D27 -1.23198 0.00035 -0.00228 -0.00039 -0.00267 -1.23465 D28 -0.24422 -0.00047 -0.00174 -0.00032 -0.00208 -0.24630 D29 -2.92157 0.00034 -0.00292 -0.00064 -0.00356 -2.92513 D30 1.63906 -0.00016 -0.00281 -0.00081 -0.00361 1.63545 D31 -2.27312 -0.00054 -0.00103 0.00005 -0.00099 -2.27411 D32 1.33271 0.00027 -0.00220 -0.00027 -0.00247 1.33025 D33 -0.38985 -0.00023 -0.00209 -0.00044 -0.00252 -0.39237 D34 -1.93004 -0.00039 -0.00100 -0.00007 -0.00108 -1.93113 D35 1.67579 0.00042 -0.00218 -0.00040 -0.00256 1.67323 D36 -0.04677 -0.00008 -0.00206 -0.00056 -0.00261 -0.04938 D37 -2.68256 -0.00008 0.00146 0.00001 0.00147 -2.68110 D38 -1.66819 0.00009 0.00140 0.00009 0.00149 -1.66670 D39 -2.14418 0.00008 -0.00054 0.00035 -0.00020 -2.14438 D40 1.44914 -0.00015 0.00083 0.00039 0.00122 1.45036 D41 2.46352 0.00002 0.00076 0.00047 0.00124 2.46476 D42 1.98753 0.00002 -0.00117 0.00073 -0.00045 1.98708 D43 -3.09249 -0.00003 0.00042 -0.00032 0.00010 -3.09239 D44 -2.07811 0.00014 0.00036 -0.00024 0.00013 -2.07799 D45 -2.55411 0.00013 -0.00158 0.00002 -0.00156 -2.55567 D46 2.73677 -0.00006 -0.00001 -0.00039 -0.00041 2.73636 D47 -2.53204 0.00010 -0.00007 -0.00032 -0.00039 -2.53242 D48 -3.00803 0.00010 -0.00201 -0.00006 -0.00208 -3.01011 D49 2.42363 -0.00002 0.00012 0.00047 0.00059 2.42422 D50 -2.42596 0.00003 -0.00128 0.00028 -0.00100 -2.42697 D51 3.13572 0.00001 0.00073 0.00035 0.00107 3.13679 D52 1.71342 -0.00007 0.00063 -0.00021 0.00042 1.71384 D53 -3.13618 -0.00002 -0.00078 -0.00040 -0.00118 -3.13735 D54 2.42550 -0.00004 0.00123 -0.00033 0.00090 2.42640 D55 -3.13924 0.00000 -0.00036 -0.00019 -0.00055 -3.13980 D56 -1.70565 0.00005 -0.00177 -0.00038 -0.00215 -1.70780 D57 -2.42716 0.00003 0.00024 -0.00031 -0.00007 -2.42723 D58 -0.94065 0.00038 0.00038 -0.00031 0.00007 -0.94059 D59 2.68601 0.00010 -0.00163 -0.00013 -0.00176 2.68425 D60 1.67005 0.00001 -0.00134 -0.00007 -0.00141 1.66864 D61 2.13708 0.00000 0.00209 0.00028 0.00237 2.13944 D62 -1.44765 0.00010 -0.00229 -0.00012 -0.00241 -1.45006 D63 -2.46361 0.00000 -0.00200 -0.00005 -0.00205 -2.46567 D64 -1.99658 0.00000 0.00142 0.00030 0.00172 -1.99486 D65 3.10170 -0.00002 -0.00166 -0.00032 -0.00198 3.09972 D66 2.08574 -0.00012 -0.00137 -0.00026 -0.00162 2.08411 D67 2.55277 -0.00013 0.00206 0.00009 0.00215 2.55492 D68 -2.72628 0.00003 -0.00147 -0.00038 -0.00184 -2.72811 D69 2.54094 -0.00007 -0.00118 -0.00031 -0.00148 2.53946 D70 3.00797 -0.00007 0.00225 0.00004 0.00229 3.01027 D71 -2.02125 -0.00018 -0.00071 0.00010 -0.00059 -2.02185 D72 2.55422 -0.00013 0.00167 0.00003 0.00170 2.55593 D73 3.00925 -0.00007 0.00199 0.00003 0.00204 3.01129 D74 2.13719 -0.00001 0.00183 0.00032 0.00215 2.13934 D75 -1.99991 0.00003 0.00295 0.00015 0.00310 -1.99680 D76 3.10218 -0.00004 -0.00182 -0.00035 -0.00217 3.10001 D77 -2.72598 0.00002 -0.00149 -0.00035 -0.00183 -2.72781 D78 2.68514 0.00009 -0.00166 -0.00006 -0.00172 2.68342 D79 -1.45196 0.00013 -0.00053 -0.00023 -0.00077 -1.45272 D80 2.08681 -0.00015 -0.00172 -0.00044 -0.00217 2.08464 D81 2.54184 -0.00009 -0.00140 -0.00044 -0.00183 2.54000 D82 1.66977 -0.00003 -0.00156 -0.00016 -0.00172 1.66805 D83 -2.46733 0.00002 -0.00044 -0.00033 -0.00077 -2.46809 D84 -2.01321 -0.00015 -0.00177 -0.00041 -0.00217 -2.01538 D85 -0.95327 0.00035 0.00162 0.00031 0.00193 -0.95134 D86 0.40250 0.00018 0.00017 -0.00052 -0.00035 0.40215 D87 0.06156 0.00006 -0.00007 -0.00051 -0.00058 0.06098 D88 1.24744 -0.00035 0.00025 -0.00064 -0.00039 1.24705 D89 -1.61821 0.00012 -0.00009 -0.00064 -0.00073 -1.61895 D90 2.27747 0.00063 0.00131 0.00002 0.00135 2.27881 D91 1.93653 0.00050 0.00107 0.00003 0.00111 1.93764 D92 3.12241 0.00010 0.00139 -0.00010 0.00131 3.12371 D93 0.25675 0.00057 0.00104 -0.00010 0.00096 0.25771 D94 -1.33907 -0.00039 0.00195 0.00011 0.00206 -1.33701 D95 -1.68000 -0.00052 0.00171 0.00013 0.00182 -1.67818 D96 -0.49413 -0.00092 0.00203 -0.00001 0.00202 -0.49211 D97 2.92340 -0.00045 0.00169 -0.00001 0.00167 2.92508 D98 -0.39175 -0.00022 -0.00199 -0.00035 -0.00234 -0.39409 D99 -2.26693 -0.00060 -0.00216 -0.00057 -0.00273 -2.26967 D100 1.33346 0.00030 -0.00129 -0.00010 -0.00140 1.33206 D101 -0.04864 -0.00006 -0.00193 -0.00044 -0.00236 -0.05100 D102 -1.92382 -0.00044 -0.00210 -0.00065 -0.00275 -1.92657 D103 1.67657 0.00046 -0.00124 -0.00019 -0.00142 1.67515 D104 -1.23710 0.00038 -0.00200 -0.00010 -0.00210 -1.23920 D105 -3.11229 0.00000 -0.00218 -0.00032 -0.00249 -3.11478 D106 0.48811 0.00089 -0.00131 0.00015 -0.00116 0.48695 D107 1.62835 -0.00009 -0.00150 -0.00017 -0.00166 1.62669 D108 -0.24684 -0.00047 -0.00167 -0.00039 -0.00205 -0.24888 D109 -2.92963 0.00042 -0.00080 0.00008 -0.00072 -2.93034 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005612 0.001800 NO RMS Displacement 0.000852 0.001200 YES Predicted change in Energy=-1.002274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085213 2.597987 0.639605 2 6 0 2.857392 2.011950 -0.346489 3 1 0 2.002157 2.132847 1.604417 4 1 0 1.933294 3.660170 0.635165 5 6 0 2.975670 2.563854 -1.605806 6 1 0 3.164899 0.990131 -0.208594 7 1 0 3.565168 2.070940 -2.356521 8 1 0 2.869811 3.623496 -1.735891 9 6 0 0.083769 2.153145 -0.143962 10 6 0 0.200358 2.709957 -1.404232 11 1 0 -0.507741 2.643044 0.607184 12 1 0 0.183208 1.091875 -0.020982 13 6 0 0.966068 2.126126 -2.392627 14 1 0 -0.101129 3.734542 -1.535066 15 1 0 1.055433 2.597563 -3.353746 16 1 0 1.119351 1.064314 -2.392079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382781 0.000000 3 H 1.074298 2.133560 0.000000 4 H 1.073002 2.129374 1.810223 0.000000 5 C 2.415771 1.380024 3.382163 2.703777 0.000000 6 H 2.114324 1.075960 2.438191 3.059067 2.112963 7 H 3.383019 2.131820 4.258623 3.760167 1.074265 8 H 2.703747 2.127832 3.759324 2.549572 1.072832 9 C 2.194912 2.784590 2.595660 2.509762 3.266307 10 C 2.782532 2.943784 3.554083 2.839914 2.786456 11 H 2.593548 3.554138 2.748520 2.644614 4.127681 12 H 2.514432 2.846710 2.652191 3.176393 3.532172 13 C 3.266430 2.788695 4.129150 3.529354 2.202088 14 H 3.286493 3.623932 4.104338 2.975619 3.292750 15 H 4.123991 3.554377 5.069085 4.220330 2.596871 16 H 3.532160 2.846619 4.230023 4.070035 2.512522 6 7 8 9 10 6 H 0.000000 7 H 2.437613 0.000000 8 H 3.058484 1.810838 0.000000 9 C 3.293955 4.125811 3.529618 0.000000 10 C 3.629856 3.554877 2.840869 1.382719 0.000000 11 H 4.109246 5.069462 4.226009 1.074293 2.133466 12 H 2.989320 4.225041 4.070364 1.072990 2.128817 13 C 3.300809 2.599937 2.509513 2.415714 1.379890 14 H 4.467466 4.109026 2.979790 2.114278 1.076005 15 H 4.114081 2.751466 2.638553 3.382950 2.131758 16 H 2.992888 2.645106 3.169244 2.704074 2.128034 11 12 13 14 15 11 H 0.000000 12 H 1.810560 0.000000 13 C 3.382039 2.703192 0.000000 14 H 2.438429 3.058919 2.112184 0.000000 15 H 4.258468 3.759680 1.074239 2.436792 0.000000 16 H 3.759707 2.549358 1.072819 3.058457 1.811006 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 -1.066841 -1.207990 -0.255141 2 6 0 -1.440725 -0.000023 0.304421 3 1 0 -1.358177 -2.130022 0.212936 4 1 0 -0.891255 -1.273026 -1.311679 5 6 0 -1.071336 1.207775 -0.251676 6 1 0 -1.808707 -0.002544 1.315496 7 1 0 -1.358937 2.128593 0.221002 8 1 0 -0.892520 1.276541 -1.307263 9 6 0 1.067786 -1.207891 0.255746 10 6 0 1.439245 0.000111 -0.305199 11 1 0 1.357005 -2.129811 -0.213851 12 1 0 0.897496 -1.272384 1.313172 13 6 0 1.072288 1.207817 0.252372 14 1 0 1.799123 -0.001762 -1.319236 15 1 0 1.356597 2.128649 -0.222207 16 1 0 0.896875 1.276970 1.308492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5623569 3.6669310 2.3314780 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 227.7591159900 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) = -231.615253484 A.U. after 9 cycles Convg = 0.6990D-08 -V/T = 2.0022 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 -0.011260379 -0.002481701 -0.004328699 2 6 0.000089018 0.000103912 0.000056925 3 1 0.000002767 -0.000078980 -0.000032110 4 1 0.000085917 -0.000006981 -0.000010948 5 6 -0.009211042 -0.001975174 -0.003588284 6 1 -0.000110515 -0.000044052 -0.000096734 7 1 -0.000058406 -0.000037281 -0.000011128 8 1 -0.000000131 0.000005584 0.000016553 9 6 0.011126235 0.002507928 0.004365265 10 6 -0.000030211 0.000017582 -0.000041471 11 1 0.000001473 0.000031909 -0.000029833 12 1 0.000083466 -0.000002217 0.000070185 13 6 0.009411229 0.002023968 0.003601784 14 1 -0.000084412 -0.000030396 -0.000012680 15 1 -0.000052153 -0.000009415 -0.000004664 16 1 0.000007143 -0.000024685 0.000045839 ------------------------------------------------------------------- Cartesian Forces: Max 0.011260379 RMS 0.003253805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002540142 RMS 0.000482074 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -3.06D-06 DEPred=-1.00D-06 R= 3.06D+00 SS= 1.41D+00 RLast= 2.10D-02 DXNew= 2.4000D+00 6.3132D-02 Trust test= 3.06D+00 RLast= 2.10D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00594 0.01418 0.01712 0.01845 0.02175 Eigenvalues --- 0.02665 0.03334 0.03786 0.03866 0.04068 Eigenvalues --- 0.04289 0.04484 0.04691 0.05162 0.05387 Eigenvalues --- 0.05496 0.05738 0.06131 0.06514 0.06594 Eigenvalues --- 0.06972 0.07977 0.09327 0.09543 0.09729 Eigenvalues --- 0.10702 0.25554 0.25890 0.26115 0.26329 Eigenvalues --- 0.27555 0.28015 0.29129 0.29320 0.31734 Eigenvalues --- 0.32364 0.33187 0.36486 0.36526 0.37797 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.83640473D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77522 -1.09228 0.40752 -0.09210 0.00164 Iteration 1 RMS(Cart)= 0.00048926 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000063 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61308 0.00069 0.00013 -0.00003 0.00010 2.61317 R2 2.03013 0.00062 -0.00004 0.00001 -0.00003 2.03010 R3 2.02768 0.00043 -0.00014 0.00010 -0.00005 2.02763 R4 4.14778 -0.00254 0.00000 0.00000 0.00000 4.14778 R5 5.25822 -0.00125 -0.00002 0.00045 0.00043 5.25866 R6 4.90110 -0.00152 0.00081 0.00025 0.00106 4.90215 R7 4.75159 -0.00136 -0.00190 -0.00043 -0.00233 4.74926 R8 2.60787 0.00058 0.00000 -0.00006 -0.00006 2.60781 R9 2.03327 0.00000 0.00002 -0.00004 -0.00002 2.03325 R10 5.26211 -0.00129 0.00038 0.00000 0.00038 5.26249 R11 5.56295 -0.00060 0.00024 0.00010 0.00034 5.56328 R12 5.37950 -0.00055 -0.00152 -0.00013 -0.00165 5.37785 R13 5.26987 -0.00110 -0.00106 -0.00017 -0.00123 5.26864 R14 5.37933 -0.00051 -0.00286 -0.00028 -0.00314 5.37619 R15 4.90509 -0.00151 0.00023 -0.00010 0.00013 4.90522 R16 4.74276 -0.00128 0.00051 0.00050 0.00102 4.74378 R17 5.36666 -0.00050 0.00009 0.00139 0.00149 5.36815 R18 2.03007 0.00052 -0.00005 0.00002 -0.00002 2.03005 R19 2.02736 0.00037 -0.00013 0.00012 -0.00001 2.02735 R20 5.26564 -0.00109 0.00052 0.00010 0.00062 5.26626 R21 4.16134 -0.00210 0.00000 0.00000 0.00000 4.16134 R22 4.90738 -0.00121 0.00081 0.00026 0.00107 4.90845 R23 4.74798 -0.00105 -0.00036 0.00003 -0.00033 4.74765 R24 4.91317 -0.00126 -0.00021 -0.00027 -0.00047 4.91270 R25 5.36846 -0.00047 -0.00078 0.00028 -0.00050 5.36797 R26 4.74229 -0.00108 -0.00050 0.00037 -0.00012 4.74217 R27 2.61296 0.00067 0.00006 -0.00003 0.00004 2.61300 R28 2.03012 0.00062 -0.00004 0.00003 -0.00001 2.03011 R29 2.02766 0.00048 -0.00013 0.00011 -0.00002 2.02764 R30 2.60761 0.00062 0.00010 -0.00002 0.00008 2.60769 R31 2.03335 0.00000 0.00001 -0.00004 -0.00004 2.03332 R32 2.03002 0.00049 -0.00004 0.00002 -0.00003 2.02999 R33 2.02733 0.00039 -0.00012 0.00009 -0.00003 2.02730 A1 2.09454 -0.00024 -0.00012 -0.00002 -0.00014 2.09440 A2 2.08938 -0.00014 -0.00067 0.00000 -0.00066 2.08872 A3 2.16126 0.00050 0.00003 -0.00002 0.00001 2.16127 A4 2.00576 -0.00006 0.00050 -0.00007 0.00043 2.00619 A5 2.24557 0.00053 0.00017 -0.00015 0.00002 2.24558 A6 1.51222 0.00017 0.00017 0.00009 0.00026 1.51248 A7 1.48882 0.00008 0.00004 -0.00025 -0.00021 1.48861 A8 1.41132 0.00028 0.00062 0.00012 0.00073 1.41205 A9 2.07689 0.00068 0.00056 0.00031 0.00087 2.07776 A10 0.81329 0.00041 -0.00003 -0.00007 -0.00010 0.81319 A11 0.82130 0.00044 0.00014 -0.00002 0.00012 0.82143 A12 0.72403 0.00040 0.00005 0.00004 0.00009 0.72412 A13 2.12836 -0.00021 -0.00032 0.00010 -0.00022 2.12813 A14 2.06087 0.00004 0.00015 0.00004 0.00020 2.06106 A15 1.69830 -0.00012 -0.00006 0.00014 0.00007 1.69837 A16 1.88871 -0.00013 -0.00027 0.00011 -0.00016 1.88855 A17 2.06264 0.00004 0.00004 -0.00023 -0.00018 2.06246 A18 1.70264 -0.00005 0.00011 0.00000 0.00010 1.70274 A19 1.89032 0.00000 0.00043 0.00011 0.00054 1.89086 A20 1.90023 0.00007 -0.00056 -0.00017 -0.00072 1.89951 A21 2.12844 0.00014 -0.00079 -0.00044 -0.00123 2.12721 A22 1.51765 -0.00007 -0.00061 -0.00020 -0.00081 1.51684 A23 1.90366 0.00006 -0.00091 -0.00051 -0.00142 1.90224 A24 1.52122 -0.00006 -0.00104 -0.00054 -0.00158 1.51964 A25 0.89662 0.00040 0.00000 0.00003 0.00002 0.89665 A26 1.00153 0.00038 -0.00017 0.00009 -0.00008 1.00145 A27 0.75223 0.00027 0.00009 0.00001 0.00010 0.75233 A28 0.75195 0.00023 0.00001 0.00002 0.00003 0.75198 A29 1.00039 0.00041 0.00010 0.00007 0.00018 1.00056 A30 0.92856 0.00031 -0.00015 0.00011 -0.00004 0.92852 A31 2.09581 -0.00021 0.00016 0.00003 0.00019 2.09600 A32 2.09116 -0.00002 0.00009 -0.00006 0.00003 2.09119 A33 2.16041 0.00038 -0.00062 -0.00009 -0.00071 2.15969 A34 2.00712 -0.00010 0.00015 0.00005 0.00020 2.00732 A35 2.24102 0.00045 -0.00014 -0.00018 -0.00032 2.24070 A36 1.51211 0.00013 -0.00042 -0.00020 -0.00063 1.51149 A37 1.48358 0.00009 0.00045 -0.00013 0.00032 1.48390 A38 1.40261 0.00020 0.00025 0.00027 0.00052 1.40312 A39 2.06990 0.00054 -0.00013 0.00020 0.00008 2.06998 A40 0.81141 0.00035 -0.00009 -0.00003 -0.00012 0.81130 A41 0.82038 0.00036 -0.00021 0.00000 -0.00021 0.82018 A42 0.72392 0.00033 0.00003 -0.00003 -0.00001 0.72392 A43 0.81266 0.00042 -0.00006 0.00000 -0.00007 0.81259 A44 0.82166 0.00040 -0.00024 -0.00002 -0.00026 0.82140 A45 2.24262 0.00053 0.00047 0.00012 0.00059 2.24321 A46 0.72416 0.00040 0.00003 -0.00002 0.00001 0.72417 A47 2.15887 0.00052 -0.00007 0.00024 0.00017 2.15904 A48 1.51030 0.00016 0.00045 0.00025 0.00070 1.51100 A49 1.41676 0.00020 -0.00095 -0.00041 -0.00136 1.41540 A50 1.48557 0.00012 0.00076 0.00000 0.00076 1.48633 A51 2.08292 0.00061 -0.00110 -0.00034 -0.00143 2.08149 A52 2.09448 -0.00025 0.00007 -0.00003 0.00005 2.09452 A53 2.08857 -0.00003 0.00011 -0.00003 0.00008 2.08865 A54 2.00637 -0.00014 0.00007 0.00001 0.00008 2.00645 A55 0.89739 0.00039 -0.00011 -0.00004 -0.00015 0.89724 A56 1.00294 0.00040 -0.00010 -0.00006 -0.00016 1.00278 A57 1.70441 -0.00005 -0.00049 -0.00012 -0.00061 1.70380 A58 1.89381 0.00011 0.00049 0.00030 0.00079 1.89460 A59 0.75326 0.00024 -0.00018 -0.00009 -0.00026 0.75300 A60 0.75257 0.00024 0.00003 -0.00003 0.00000 0.75257 A61 2.12042 0.00019 0.00042 0.00027 0.00069 2.12112 A62 1.00241 0.00036 -0.00045 -0.00009 -0.00053 1.00188 A63 0.93086 0.00029 -0.00047 -0.00009 -0.00056 0.93030 A64 1.89372 -0.00005 -0.00065 -0.00013 -0.00078 1.89294 A65 1.51045 -0.00002 0.00053 0.00036 0.00089 1.51133 A66 1.69996 -0.00015 0.00004 -0.00005 -0.00002 1.69994 A67 1.89674 0.00011 0.00008 0.00021 0.00029 1.89703 A68 1.89139 -0.00013 -0.00007 -0.00019 -0.00026 1.89114 A69 1.51365 -0.00002 0.00009 0.00021 0.00029 1.51394 A70 2.12853 -0.00021 -0.00036 0.00008 -0.00028 2.12825 A71 2.06082 0.00005 0.00020 -0.00016 0.00003 2.06086 A72 2.06152 0.00005 0.00019 0.00009 0.00028 2.06180 A73 0.81062 0.00035 0.00015 0.00004 0.00019 0.81080 A74 0.82019 0.00037 0.00015 -0.00001 0.00014 0.82033 A75 2.23701 0.00048 0.00068 0.00017 0.00085 2.23786 A76 0.72374 0.00033 0.00005 0.00004 0.00009 0.72383 A77 2.15767 0.00039 0.00026 0.00010 0.00036 2.15803 A78 1.50934 0.00016 0.00006 0.00005 0.00012 1.50945 A79 1.40621 0.00022 0.00037 0.00000 0.00038 1.40659 A80 1.47985 0.00011 0.00086 0.00024 0.00110 1.48095 A81 2.07377 0.00055 -0.00004 -0.00001 -0.00005 2.07372 A82 2.09594 -0.00020 0.00002 0.00001 0.00003 2.09598 A83 2.09172 -0.00009 -0.00070 0.00001 -0.00068 2.09103 A84 2.00747 -0.00005 0.00043 -0.00011 0.00031 2.00778 D1 3.12399 0.00009 0.00064 -0.00019 0.00045 3.12444 D2 0.25363 0.00059 0.00119 0.00019 0.00137 0.25500 D3 2.28198 0.00061 0.00012 -0.00032 -0.00021 2.28178 D4 1.94112 0.00046 -0.00015 -0.00039 -0.00054 1.94058 D5 -0.49137 -0.00096 0.00011 -0.00043 -0.00032 -0.49169 D6 2.92146 -0.00046 0.00065 -0.00005 0.00060 2.92206 D7 -1.33338 -0.00045 -0.00042 -0.00056 -0.00097 -1.33435 D8 -1.67424 -0.00059 -0.00069 -0.00062 -0.00131 -1.67555 D9 1.24253 -0.00034 0.00047 -0.00028 0.00019 1.24272 D10 -1.62783 0.00016 0.00101 0.00010 0.00111 -1.62672 D11 0.40052 0.00017 -0.00006 -0.00041 -0.00047 0.40005 D12 0.05966 0.00003 -0.00033 -0.00048 -0.00080 0.05885 D13 -2.55655 0.00014 -0.00023 0.00019 -0.00004 -2.55659 D14 -3.01120 0.00011 -0.00026 0.00016 -0.00010 -3.01130 D15 -2.14411 0.00008 0.00022 0.00030 0.00053 -2.14358 D16 1.99018 0.00000 0.00006 0.00015 0.00021 1.99039 D17 -3.09243 -0.00004 -0.00020 -0.00037 -0.00056 -3.09299 D18 2.73611 -0.00006 -0.00022 -0.00040 -0.00063 2.73548 D19 -2.67999 -0.00010 0.00026 -0.00026 0.00000 -2.67999 D20 1.45430 -0.00017 0.00009 -0.00041 -0.00032 1.45399 D21 -2.07834 0.00011 -0.00019 -0.00027 -0.00046 -2.07879 D22 -2.53299 0.00008 -0.00021 -0.00030 -0.00052 -2.53351 D23 -1.66590 0.00005 0.00027 -0.00016 0.00011 -1.66579 D24 2.46839 -0.00003 0.00011 -0.00031 -0.00021 2.46819 D25 -3.11640 0.00004 -0.00016 0.00007 -0.00008 -3.11648 D26 0.48796 0.00088 -0.00116 0.00000 -0.00116 0.48680 D27 -1.23465 0.00036 -0.00115 -0.00027 -0.00142 -1.23607 D28 -0.24630 -0.00046 -0.00068 -0.00027 -0.00095 -0.24725 D29 -2.92513 0.00038 -0.00169 -0.00034 -0.00203 -2.92716 D30 1.63545 -0.00014 -0.00167 -0.00061 -0.00229 1.63316 D31 -2.27411 -0.00054 -0.00010 0.00003 -0.00007 -2.27418 D32 1.33025 0.00030 -0.00111 -0.00005 -0.00115 1.32909 D33 -0.39237 -0.00022 -0.00109 -0.00032 -0.00141 -0.39377 D34 -1.93113 -0.00039 -0.00022 0.00000 -0.00022 -1.93135 D35 1.67323 0.00045 -0.00122 -0.00008 -0.00130 1.67193 D36 -0.04938 -0.00007 -0.00121 -0.00035 -0.00156 -0.05094 D37 -2.68110 -0.00009 0.00050 -0.00018 0.00032 -2.68078 D38 -1.66670 0.00007 0.00070 -0.00020 0.00050 -1.66619 D39 -2.14438 0.00008 0.00035 0.00029 0.00064 -2.14374 D40 1.45036 -0.00015 0.00061 0.00014 0.00075 1.45111 D41 2.46476 0.00002 0.00082 0.00012 0.00094 2.46570 D42 1.98708 0.00003 0.00046 0.00061 0.00108 1.98815 D43 -3.09239 -0.00004 -0.00015 -0.00039 -0.00054 -3.09293 D44 -2.07799 0.00013 0.00005 -0.00041 -0.00035 -2.07834 D45 -2.55567 0.00014 -0.00030 0.00008 -0.00021 -2.55589 D46 2.73636 -0.00008 -0.00042 -0.00039 -0.00081 2.73555 D47 -2.53242 0.00009 -0.00021 -0.00041 -0.00062 -2.53305 D48 -3.01011 0.00010 -0.00056 0.00008 -0.00048 -3.01059 D49 2.42422 -0.00001 0.00055 0.00019 0.00075 2.42497 D50 -2.42697 0.00004 -0.00012 0.00014 0.00002 -2.42694 D51 3.13679 0.00001 0.00057 0.00030 0.00087 3.13766 D52 1.71384 -0.00007 0.00007 -0.00032 -0.00026 1.71358 D53 -3.13735 -0.00002 -0.00061 -0.00037 -0.00098 -3.13834 D54 2.42640 -0.00005 0.00008 -0.00021 -0.00013 2.42627 D55 -3.13980 0.00000 -0.00030 -0.00015 -0.00045 -3.14024 D56 -1.70780 0.00004 -0.00097 -0.00020 -0.00117 -1.70897 D57 -2.42723 0.00002 -0.00028 -0.00004 -0.00032 -2.42755 D58 -0.94059 0.00038 -0.00028 -0.00036 -0.00064 -0.94122 D59 2.68425 0.00011 -0.00058 0.00004 -0.00055 2.68370 D60 1.66864 0.00001 -0.00051 0.00000 -0.00051 1.66813 D61 2.13944 -0.00001 0.00087 0.00028 0.00114 2.14059 D62 -1.45006 0.00012 -0.00078 -0.00004 -0.00082 -1.45088 D63 -2.46567 0.00002 -0.00071 -0.00008 -0.00079 -2.46646 D64 -1.99486 0.00000 0.00067 0.00020 0.00087 -1.99400 D65 3.09972 -0.00001 -0.00075 -0.00021 -0.00096 3.09876 D66 2.08411 -0.00012 -0.00067 -0.00025 -0.00093 2.08319 D67 2.55492 -0.00014 0.00070 0.00003 0.00073 2.55565 D68 -2.72811 0.00004 -0.00075 -0.00021 -0.00096 -2.72907 D69 2.53946 -0.00006 -0.00068 -0.00025 -0.00093 2.53854 D70 3.01027 -0.00008 0.00070 0.00003 0.00073 3.01099 D71 -2.02185 -0.00016 -0.00043 0.00036 -0.00007 -2.02192 D72 2.55593 -0.00014 0.00036 -0.00002 0.00034 2.55627 D73 3.01129 -0.00007 0.00053 -0.00006 0.00047 3.01176 D74 2.13934 -0.00001 0.00065 0.00033 0.00098 2.14032 D75 -1.99680 0.00001 0.00091 0.00020 0.00111 -1.99569 D76 3.10001 -0.00002 -0.00092 -0.00022 -0.00114 3.09887 D77 -2.72781 0.00004 -0.00075 -0.00026 -0.00101 -2.72882 D78 2.68342 0.00010 -0.00063 0.00012 -0.00051 2.68292 D79 -1.45272 0.00013 -0.00036 -0.00001 -0.00037 -1.45309 D80 2.08464 -0.00014 -0.00112 -0.00019 -0.00130 2.08333 D81 2.54000 -0.00007 -0.00095 -0.00023 -0.00117 2.53883 D82 1.66805 -0.00001 -0.00083 0.00016 -0.00067 1.66738 D83 -2.46809 0.00001 -0.00056 0.00003 -0.00053 -2.46863 D84 -2.01538 -0.00013 -0.00126 -0.00010 -0.00135 -2.01673 D85 -0.95134 0.00034 0.00068 0.00022 0.00091 -0.95043 D86 0.40215 0.00018 -0.00039 -0.00054 -0.00093 0.40122 D87 0.06098 0.00005 -0.00045 -0.00062 -0.00107 0.05992 D88 1.24705 -0.00035 -0.00044 -0.00065 -0.00109 1.24596 D89 -1.61895 0.00012 -0.00059 -0.00070 -0.00128 -1.62023 D90 2.27881 0.00062 0.00027 0.00000 0.00027 2.27908 D91 1.93764 0.00049 0.00021 -0.00008 0.00013 1.93778 D92 3.12371 0.00009 0.00022 -0.00011 0.00011 3.12382 D93 0.25771 0.00056 0.00007 -0.00016 -0.00008 0.25763 D94 -1.33701 -0.00043 0.00089 -0.00011 0.00077 -1.33624 D95 -1.67818 -0.00055 0.00083 -0.00019 0.00064 -1.67754 D96 -0.49211 -0.00095 0.00084 -0.00023 0.00061 -0.49149 D97 2.92508 -0.00048 0.00069 -0.00027 0.00042 2.92550 D98 -0.39409 -0.00020 -0.00090 -0.00016 -0.00106 -0.39515 D99 -2.26967 -0.00057 -0.00123 -0.00033 -0.00156 -2.27122 D100 1.33206 0.00030 -0.00073 -0.00008 -0.00081 1.33124 D101 -0.05100 -0.00004 -0.00089 -0.00024 -0.00113 -0.05213 D102 -1.92657 -0.00041 -0.00122 -0.00040 -0.00162 -1.92819 D103 1.67515 0.00046 -0.00072 -0.00015 -0.00088 1.67427 D104 -1.23920 0.00039 -0.00070 0.00015 -0.00055 -1.23975 D105 -3.11478 0.00002 -0.00103 -0.00002 -0.00104 -3.11582 D106 0.48695 0.00089 -0.00053 0.00023 -0.00030 0.48664 D107 1.62669 -0.00008 -0.00055 0.00015 -0.00040 1.62629 D108 -0.24888 -0.00045 -0.00088 -0.00001 -0.00089 -0.24977 D109 -2.93034 0.00042 -0.00039 0.00024 -0.00015 -2.93050 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003116 0.001800 NO RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-5.552130D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085187 2.597610 0.639578 2 6 0 2.857362 2.011717 -0.346678 3 1 0 2.002153 2.132138 1.604216 4 1 0 1.934361 3.659924 0.635215 5 6 0 2.975949 2.564413 -1.605584 6 1 0 3.163784 0.989442 -0.209816 7 1 0 3.565360 2.071989 -2.356674 8 1 0 2.869415 3.624044 -1.735155 9 6 0 0.083582 2.153611 -0.144051 10 6 0 0.200253 2.710115 -1.404470 11 1 0 -0.508309 2.643438 0.606835 12 1 0 0.183887 1.092486 -0.020593 13 6 0 0.966477 2.125952 -2.392329 14 1 0 -0.101691 3.734492 -1.535725 15 1 0 1.055315 2.596402 -3.353963 16 1 0 1.119834 1.064169 -2.390430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382832 0.000000 3 H 1.074283 2.133510 0.000000 4 H 1.072976 2.128998 1.810438 0.000000 5 C 2.415639 1.379993 3.382004 2.703004 0.000000 6 H 2.114485 1.075951 2.438412 3.058927 2.112814 7 H 3.383004 2.131895 4.258624 3.759401 1.074254 8 H 2.703320 2.127819 3.758899 2.548386 1.072826 9 C 2.194911 2.784788 2.595730 2.510302 3.266592 10 C 2.782762 2.943962 3.554306 2.840701 2.786784 11 H 2.594108 3.554715 2.749294 2.645880 4.128087 12 H 2.513198 2.845836 2.650844 3.175843 3.531908 13 C 3.265950 2.788043 4.128563 3.529290 2.202089 14 H 3.287382 3.624608 4.105231 2.977255 3.293301 15 H 4.124198 3.554293 5.069081 4.221060 2.597439 16 H 3.530482 2.844957 4.228031 4.068898 2.512346 6 7 8 9 10 6 H 0.000000 7 H 2.437656 0.000000 8 H 3.058502 1.810938 0.000000 9 C 3.293517 4.126153 3.529115 0.000000 10 C 3.629108 3.554974 2.840606 1.382738 0.000000 11 H 4.109366 5.069883 4.225580 1.074289 2.133507 12 H 2.987676 4.225051 4.069468 1.072981 2.128874 13 C 3.298965 2.599688 2.509448 2.415579 1.379932 14 H 4.467287 4.109153 2.979840 2.114301 1.075986 15 H 4.112617 2.751349 2.639611 3.382878 2.131803 16 H 2.989715 2.645268 3.169129 2.703132 2.127648 11 12 13 14 15 11 H 0.000000 12 H 1.810595 0.000000 13 C 3.381977 2.702892 0.000000 14 H 2.438503 3.058983 2.112381 0.000000 15 H 4.258527 3.759322 1.074224 2.437192 0.000000 16 H 3.758795 2.548122 1.072802 3.058312 1.811159 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 -1.065565 -1.209025 -0.254900 2 6 0 -1.440626 -0.001329 0.304586 3 1 0 -1.355987 -2.131209 0.213411 4 1 0 -0.890871 -1.273476 -1.311596 5 6 0 -1.072809 1.206602 -0.252187 6 1 0 -1.807312 -0.003726 1.316123 7 1 0 -1.361129 2.127406 0.220055 8 1 0 -0.893538 1.274906 -1.307721 9 6 0 1.069220 -1.206855 0.255319 10 6 0 1.439490 0.001734 -0.305196 11 1 0 1.359841 -2.128345 -0.214245 12 1 0 0.897934 -1.271732 1.312552 13 6 0 1.070604 1.208722 0.252759 14 1 0 1.800023 0.000527 -1.318981 15 1 0 1.354682 2.130174 -0.220720 16 1 0 0.894476 1.276385 1.308839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5627926 3.6667948 2.3316027 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 227.7624327159 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) = -231.615254499 A.U. after 9 cycles Convg = 0.5338D-08 -V/T = 2.0022 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 -0.011149096 -0.002479519 -0.004375157 2 6 0.000019220 0.000105424 0.000042702 3 1 -0.000034733 -0.000059662 -0.000020865 4 1 0.000036980 0.000008816 0.000043105 5 6 -0.009283286 -0.001995743 -0.003617139 6 1 -0.000059393 -0.000032108 -0.000053926 7 1 -0.000052694 -0.000034175 -0.000009267 8 1 0.000049883 0.000012816 0.000024115 9 6 0.011199572 0.002500763 0.004383645 10 6 0.000018423 -0.000012321 -0.000030544 11 1 0.000016728 0.000034659 -0.000017974 12 1 0.000012212 -0.000009651 0.000042830 13 6 0.009290959 0.002025325 0.003641244 14 1 -0.000089515 -0.000025187 -0.000028471 15 1 -0.000006971 -0.000006349 -0.000006739 16 1 0.000031710 -0.000033089 -0.000017559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011199572 RMS 0.003251523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002540811 RMS 0.000482047 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -1.01D-06 DEPred=-5.55D-07 R= 1.83D+00 SS= 1.41D+00 RLast= 1.13D-02 DXNew= 2.4000D+00 3.3977D-02 Trust test= 1.83D+00 RLast= 1.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00486 0.01239 0.01437 0.01829 0.02444 Eigenvalues --- 0.02750 0.03290 0.03475 0.03864 0.04066 Eigenvalues --- 0.04203 0.04495 0.04639 0.04870 0.05294 Eigenvalues --- 0.05502 0.05650 0.06144 0.06391 0.06537 Eigenvalues --- 0.06749 0.08050 0.09227 0.09465 0.09799 Eigenvalues --- 0.10760 0.25468 0.25974 0.26239 0.26331 Eigenvalues --- 0.27551 0.27980 0.29109 0.29262 0.31701 Eigenvalues --- 0.32356 0.33166 0.36512 0.36528 0.37790 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.76726367D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.95402 -2.94112 1.26640 -0.34762 0.06832 Iteration 1 RMS(Cart)= 0.00058845 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61317 0.00068 -0.00002 0.00002 0.00001 2.61318 R2 2.03010 0.00063 0.00000 0.00000 0.00000 2.03010 R3 2.02763 0.00045 0.00009 -0.00009 0.00000 2.02763 R4 4.14778 -0.00254 0.00000 0.00000 0.00000 4.14778 R5 5.25866 -0.00125 0.00100 0.00034 0.00133 5.25999 R6 4.90215 -0.00152 0.00060 -0.00001 0.00059 4.90274 R7 4.74926 -0.00133 -0.00179 -0.00033 -0.00212 4.74714 R8 2.60781 0.00059 -0.00015 0.00008 -0.00007 2.60774 R9 2.03325 0.00001 -0.00005 0.00009 0.00004 2.03330 R10 5.26249 -0.00130 0.00003 -0.00015 -0.00012 5.26237 R11 5.56328 -0.00061 0.00024 -0.00010 0.00015 5.56343 R12 5.37785 -0.00054 -0.00099 -0.00012 -0.00111 5.37675 R13 5.26864 -0.00109 -0.00075 -0.00019 -0.00094 5.26770 R14 5.37619 -0.00048 -0.00189 -0.00038 -0.00227 5.37392 R15 4.90522 -0.00151 -0.00010 -0.00027 -0.00037 4.90485 R16 4.74378 -0.00128 0.00123 0.00026 0.00150 4.74528 R17 5.36815 -0.00049 0.00286 0.00106 0.00392 5.37207 R18 2.03005 0.00052 -0.00001 -0.00003 -0.00004 2.03001 R19 2.02735 0.00037 0.00011 -0.00012 -0.00001 2.02733 R20 5.26626 -0.00111 0.00030 -0.00006 0.00024 5.26650 R21 4.16134 -0.00210 0.00000 0.00000 0.00000 4.16135 R22 4.90845 -0.00121 0.00091 0.00007 0.00098 4.90943 R23 4.74765 -0.00106 -0.00012 -0.00013 -0.00026 4.74739 R24 4.91270 -0.00125 -0.00089 -0.00040 -0.00129 4.91141 R25 5.36797 -0.00047 0.00018 0.00022 0.00040 5.36837 R26 4.74217 -0.00106 0.00048 0.00035 0.00083 4.74300 R27 2.61300 0.00068 -0.00005 0.00010 0.00005 2.61304 R28 2.03011 0.00062 0.00000 -0.00002 -0.00002 2.03009 R29 2.02764 0.00047 0.00010 -0.00012 -0.00002 2.02762 R30 2.60769 0.00061 -0.00002 0.00003 0.00001 2.60770 R31 2.03332 0.00000 -0.00006 0.00007 0.00001 2.03333 R32 2.02999 0.00050 0.00000 0.00001 0.00001 2.02999 R33 2.02730 0.00040 0.00009 -0.00007 0.00002 2.02732 A1 2.09440 -0.00024 -0.00021 -0.00006 -0.00027 2.09413 A2 2.08872 -0.00011 -0.00040 0.00020 -0.00020 2.08851 A3 2.16127 0.00050 -0.00007 -0.00009 -0.00016 2.16110 A4 2.00619 -0.00008 0.00033 -0.00010 0.00023 2.00642 A5 2.24558 0.00052 -0.00025 -0.00020 -0.00045 2.24514 A6 1.51248 0.00016 0.00036 0.00001 0.00036 1.51284 A7 1.48861 0.00008 -0.00058 -0.00034 -0.00092 1.48769 A8 1.41205 0.00026 0.00047 -0.00002 0.00045 1.41250 A9 2.07776 0.00067 0.00087 0.00015 0.00102 2.07878 A10 0.81319 0.00041 -0.00019 -0.00004 -0.00023 0.81296 A11 0.82143 0.00043 0.00004 0.00001 0.00005 0.82148 A12 0.72412 0.00040 0.00012 -0.00001 0.00011 0.72423 A13 2.12813 -0.00021 0.00008 0.00004 0.00012 2.12825 A14 2.06106 0.00004 0.00024 -0.00015 0.00009 2.06115 A15 1.69837 -0.00012 0.00030 0.00018 0.00048 1.69885 A16 1.88855 -0.00011 0.00011 0.00021 0.00032 1.88888 A17 2.06246 0.00005 -0.00054 0.00007 -0.00047 2.06199 A18 1.70274 -0.00005 0.00001 0.00004 0.00005 1.70279 A19 1.89086 -0.00001 0.00043 0.00017 0.00060 1.89145 A20 1.89951 0.00008 -0.00055 -0.00024 -0.00079 1.89871 A21 2.12721 0.00015 -0.00126 -0.00033 -0.00160 2.12561 A22 1.51684 -0.00007 -0.00064 -0.00024 -0.00087 1.51597 A23 1.90224 0.00007 -0.00151 -0.00033 -0.00183 1.90041 A24 1.51964 -0.00005 -0.00162 -0.00034 -0.00196 1.51768 A25 0.89665 0.00040 0.00006 0.00006 0.00012 0.89677 A26 1.00145 0.00039 0.00007 0.00015 0.00022 1.00166 A27 0.75233 0.00027 0.00007 0.00004 0.00012 0.75245 A28 0.75198 0.00024 0.00002 0.00007 0.00009 0.75207 A29 1.00056 0.00040 0.00023 0.00012 0.00035 1.00091 A30 0.92852 0.00031 0.00017 0.00022 0.00040 0.92892 A31 2.09600 -0.00021 -0.00001 -0.00002 -0.00002 2.09597 A32 2.09119 -0.00003 0.00004 0.00009 0.00014 2.09133 A33 2.15969 0.00039 -0.00043 -0.00012 -0.00055 2.15914 A34 2.00732 -0.00010 0.00024 -0.00002 0.00022 2.00754 A35 2.24070 0.00045 -0.00056 -0.00021 -0.00077 2.23993 A36 1.51149 0.00013 -0.00063 -0.00023 -0.00086 1.51063 A37 1.48390 0.00008 -0.00021 -0.00023 -0.00044 1.48346 A38 1.40312 0.00021 0.00057 0.00024 0.00081 1.40393 A39 2.06998 0.00055 0.00034 0.00022 0.00056 2.07055 A40 0.81130 0.00035 -0.00011 0.00000 -0.00011 0.81118 A41 0.82018 0.00037 -0.00011 0.00005 -0.00006 0.82011 A42 0.72392 0.00033 -0.00001 -0.00004 -0.00005 0.72387 A43 0.81259 0.00042 -0.00005 0.00002 -0.00003 0.81256 A44 0.82140 0.00042 -0.00017 0.00004 -0.00013 0.82127 A45 2.24321 0.00053 0.00032 0.00003 0.00035 2.24356 A46 0.72417 0.00040 0.00002 -0.00003 -0.00001 0.72415 A47 2.15904 0.00052 0.00050 0.00017 0.00067 2.15971 A48 1.51100 0.00016 0.00069 0.00014 0.00083 1.51183 A49 1.41540 0.00021 -0.00137 -0.00035 -0.00171 1.41369 A50 1.48633 0.00011 0.00019 -0.00016 0.00003 1.48636 A51 2.08149 0.00063 -0.00120 -0.00024 -0.00144 2.08005 A52 2.09452 -0.00025 -0.00015 -0.00007 -0.00023 2.09430 A53 2.08865 -0.00004 0.00010 0.00013 0.00023 2.08887 A54 2.00645 -0.00014 0.00012 -0.00005 0.00007 2.00652 A55 0.89724 0.00039 -0.00013 0.00000 -0.00012 0.89712 A56 1.00278 0.00039 -0.00013 0.00000 -0.00013 1.00265 A57 1.70380 -0.00004 -0.00042 -0.00004 -0.00046 1.70334 A58 1.89460 0.00011 0.00078 0.00037 0.00116 1.89576 A59 0.75300 0.00025 -0.00028 -0.00003 -0.00031 0.75269 A60 0.75257 0.00024 -0.00003 0.00001 -0.00002 0.75255 A61 2.12112 0.00019 0.00074 0.00028 0.00103 2.12214 A62 1.00188 0.00037 -0.00041 0.00000 -0.00040 1.00147 A63 0.93030 0.00029 -0.00038 0.00005 -0.00034 0.92996 A64 1.89294 -0.00003 -0.00055 0.00001 -0.00054 1.89240 A65 1.51133 -0.00003 0.00093 0.00044 0.00138 1.51271 A66 1.69994 -0.00015 -0.00012 -0.00001 -0.00013 1.69981 A67 1.89703 0.00010 0.00051 0.00007 0.00058 1.89761 A68 1.89114 -0.00013 -0.00041 -0.00010 -0.00051 1.89063 A69 1.51394 -0.00002 0.00051 0.00011 0.00062 1.51456 A70 2.12825 -0.00021 0.00003 0.00003 0.00006 2.12830 A71 2.06086 0.00006 -0.00034 0.00014 -0.00019 2.06066 A72 2.06180 0.00004 0.00034 -0.00013 0.00021 2.06201 A73 0.81080 0.00035 0.00010 0.00005 0.00016 0.81096 A74 0.82033 0.00036 0.00006 0.00002 0.00007 0.82040 A75 2.23786 0.00047 0.00063 0.00009 0.00073 2.23858 A76 0.72383 0.00032 0.00012 -0.00002 0.00010 0.72393 A77 2.15803 0.00038 0.00028 0.00001 0.00029 2.15832 A78 1.50945 0.00015 0.00024 -0.00001 0.00023 1.50968 A79 1.40659 0.00021 0.00014 -0.00010 0.00004 1.40663 A80 1.48095 0.00010 0.00080 0.00010 0.00090 1.48185 A81 2.07372 0.00054 -0.00006 -0.00013 -0.00019 2.07353 A82 2.09598 -0.00020 -0.00007 -0.00003 -0.00009 2.09588 A83 2.09103 -0.00007 -0.00040 0.00018 -0.00022 2.09081 A84 2.00778 -0.00008 0.00021 -0.00013 0.00007 2.00785 D1 3.12444 0.00009 -0.00021 -0.00021 -0.00041 3.12403 D2 0.25500 0.00058 0.00082 -0.00007 0.00075 0.25575 D3 2.28178 0.00060 -0.00070 -0.00041 -0.00110 2.28067 D4 1.94058 0.00046 -0.00097 -0.00041 -0.00138 1.93920 D5 -0.49169 -0.00096 -0.00077 -0.00015 -0.00092 -0.49261 D6 2.92206 -0.00047 0.00026 -0.00002 0.00024 2.92230 D7 -1.33435 -0.00045 -0.00126 -0.00035 -0.00161 -1.33597 D8 -1.67555 -0.00058 -0.00153 -0.00036 -0.00189 -1.67745 D9 1.24272 -0.00034 -0.00048 -0.00009 -0.00057 1.24215 D10 -1.62672 0.00015 0.00055 0.00005 0.00059 -1.62613 D11 0.40005 0.00017 -0.00097 -0.00029 -0.00126 0.39879 D12 0.05885 0.00003 -0.00124 -0.00029 -0.00154 0.05731 D13 -2.55659 0.00013 0.00049 0.00023 0.00072 -2.55587 D14 -3.01130 0.00011 0.00044 0.00027 0.00071 -3.01059 D15 -2.14358 0.00007 0.00091 0.00039 0.00130 -2.14228 D16 1.99039 0.00000 0.00044 0.00042 0.00086 1.99125 D17 -3.09299 -0.00004 -0.00094 -0.00031 -0.00125 -3.09424 D18 2.73548 -0.00006 -0.00099 -0.00027 -0.00126 2.73422 D19 -2.67999 -0.00010 -0.00052 -0.00015 -0.00066 -2.68065 D20 1.45399 -0.00017 -0.00099 -0.00012 -0.00111 1.45288 D21 -2.07879 0.00010 -0.00069 -0.00032 -0.00100 -2.07980 D22 -2.53351 0.00008 -0.00074 -0.00028 -0.00101 -2.53452 D23 -1.66579 0.00005 -0.00026 -0.00016 -0.00042 -1.66621 D24 2.46819 -0.00003 -0.00074 -0.00013 -0.00087 2.46732 D25 -3.11648 0.00003 0.00023 0.00005 0.00028 -3.11620 D26 0.48680 0.00089 -0.00052 -0.00008 -0.00060 0.48620 D27 -1.23607 0.00036 -0.00104 -0.00040 -0.00144 -1.23751 D28 -0.24725 -0.00046 -0.00068 -0.00012 -0.00080 -0.24805 D29 -2.92716 0.00040 -0.00143 -0.00025 -0.00168 -2.92883 D30 1.63316 -0.00013 -0.00195 -0.00057 -0.00252 1.63064 D31 -2.27418 -0.00054 0.00020 0.00013 0.00032 -2.27386 D32 1.32909 0.00031 -0.00055 0.00000 -0.00056 1.32854 D33 -0.39377 -0.00022 -0.00108 -0.00033 -0.00140 -0.39518 D34 -1.93135 -0.00039 0.00005 0.00004 0.00009 -1.93125 D35 1.67193 0.00047 -0.00070 -0.00009 -0.00079 1.67114 D36 -0.05094 -0.00007 -0.00122 -0.00041 -0.00163 -0.05257 D37 -2.68078 -0.00009 -0.00022 -0.00008 -0.00031 -2.68108 D38 -1.66619 0.00006 -0.00008 -0.00016 -0.00024 -1.66644 D39 -2.14374 0.00008 0.00096 0.00038 0.00134 -2.14240 D40 1.45111 -0.00015 0.00059 -0.00009 0.00050 1.45161 D41 2.46570 0.00000 0.00073 -0.00017 0.00056 2.46626 D42 1.98815 0.00002 0.00177 0.00038 0.00215 1.99030 D43 -3.09293 -0.00004 -0.00094 -0.00031 -0.00125 -3.09418 D44 -2.07834 0.00012 -0.00079 -0.00040 -0.00119 -2.07953 D45 -2.55589 0.00014 0.00024 0.00015 0.00040 -2.55549 D46 2.73555 -0.00007 -0.00107 -0.00026 -0.00134 2.73422 D47 -2.53305 0.00008 -0.00093 -0.00034 -0.00127 -2.53432 D48 -3.01059 0.00010 0.00011 0.00020 0.00031 -3.01028 D49 2.42497 -0.00002 0.00080 -0.00017 0.00063 2.42560 D50 -2.42694 0.00004 0.00042 -0.00007 0.00035 -2.42659 D51 3.13766 0.00001 0.00089 0.00028 0.00117 3.13883 D52 1.71358 -0.00008 -0.00066 -0.00042 -0.00108 1.71249 D53 -3.13834 -0.00002 -0.00104 -0.00032 -0.00136 -3.13969 D54 2.42627 -0.00005 -0.00057 0.00003 -0.00055 2.42572 D55 -3.14024 0.00000 -0.00045 -0.00014 -0.00058 -3.14083 D56 -1.70897 0.00005 -0.00082 -0.00004 -0.00086 -1.70983 D57 -2.42755 0.00002 -0.00036 0.00032 -0.00005 -2.42760 D58 -0.94122 0.00039 -0.00099 -0.00037 -0.00136 -0.94258 D59 2.68370 0.00011 -0.00008 -0.00007 -0.00015 2.68355 D60 1.66813 0.00001 -0.00018 0.00000 -0.00018 1.66795 D61 2.14059 -0.00001 0.00077 0.00011 0.00088 2.14147 D62 -1.45088 0.00012 -0.00024 -0.00026 -0.00050 -1.45138 D63 -2.46646 0.00002 -0.00034 -0.00019 -0.00053 -2.46699 D64 -1.99400 0.00001 0.00062 -0.00009 0.00053 -1.99347 D65 3.09876 -0.00001 -0.00067 -0.00021 -0.00088 3.09789 D66 2.08319 -0.00011 -0.00077 -0.00014 -0.00091 2.08228 D67 2.55565 -0.00013 0.00019 -0.00003 0.00015 2.55580 D68 -2.72907 0.00004 -0.00070 -0.00027 -0.00097 -2.73004 D69 2.53854 -0.00006 -0.00079 -0.00020 -0.00100 2.53754 D70 3.01099 -0.00007 0.00016 -0.00010 0.00006 3.01106 D71 -2.02192 -0.00014 0.00042 0.00040 0.00082 -2.02109 D72 2.55627 -0.00014 -0.00009 -0.00007 -0.00016 2.55611 D73 3.01176 -0.00007 -0.00009 -0.00017 -0.00026 3.01150 D74 2.14032 -0.00002 0.00076 0.00017 0.00093 2.14125 D75 -1.99569 0.00001 0.00051 0.00036 0.00087 -1.99482 D76 3.09887 -0.00002 -0.00079 -0.00021 -0.00100 3.09787 D77 -2.72882 0.00004 -0.00080 -0.00030 -0.00110 -2.72992 D78 2.68292 0.00010 0.00005 0.00004 0.00009 2.68301 D79 -1.45309 0.00013 -0.00019 0.00022 0.00003 -1.45306 D80 2.08333 -0.00013 -0.00091 -0.00012 -0.00102 2.08231 D81 2.53883 -0.00006 -0.00091 -0.00021 -0.00112 2.53771 D82 1.66738 -0.00001 -0.00006 0.00013 0.00007 1.66745 D83 -2.46863 0.00002 -0.00030 0.00031 0.00001 -2.46862 D84 -2.01673 -0.00011 -0.00088 -0.00001 -0.00089 -2.01762 D85 -0.95043 0.00034 0.00062 0.00013 0.00075 -0.94968 D86 0.40122 0.00018 -0.00135 -0.00041 -0.00176 0.39946 D87 0.05992 0.00006 -0.00150 -0.00042 -0.00192 0.05799 D88 1.24596 -0.00034 -0.00157 -0.00040 -0.00197 1.24399 D89 -1.62023 0.00013 -0.00175 -0.00055 -0.00230 -1.62253 D90 2.27908 0.00061 -0.00007 -0.00014 -0.00021 2.27887 D91 1.93778 0.00049 -0.00022 -0.00015 -0.00037 1.93740 D92 3.12382 0.00009 -0.00029 -0.00013 -0.00042 3.12340 D93 0.25763 0.00056 -0.00047 -0.00028 -0.00075 0.25688 D94 -1.33624 -0.00044 0.00012 -0.00014 -0.00002 -1.33626 D95 -1.67754 -0.00057 -0.00003 -0.00015 -0.00019 -1.67773 D96 -0.49149 -0.00096 -0.00010 -0.00013 -0.00024 -0.49173 D97 2.92550 -0.00049 -0.00028 -0.00028 -0.00057 2.92493 D98 -0.39515 -0.00020 -0.00062 -0.00020 -0.00082 -0.39598 D99 -2.27122 -0.00056 -0.00114 -0.00017 -0.00131 -2.27253 D100 1.33124 0.00030 -0.00055 -0.00019 -0.00074 1.33050 D101 -0.05213 -0.00004 -0.00076 -0.00032 -0.00108 -0.05320 D102 -1.92819 -0.00040 -0.00128 -0.00028 -0.00156 -1.92975 D103 1.67427 0.00046 -0.00068 -0.00031 -0.00099 1.67328 D104 -1.23975 0.00039 0.00011 -0.00002 0.00008 -1.23967 D105 -3.11582 0.00003 -0.00041 0.00001 -0.00040 -3.11622 D106 0.48664 0.00089 0.00018 -0.00001 0.00017 0.48681 D107 1.62629 -0.00008 0.00018 0.00017 0.00035 1.62665 D108 -0.24977 -0.00044 -0.00033 0.00020 -0.00013 -0.24990 D109 -2.93050 0.00042 0.00026 0.00018 0.00044 -2.93006 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002700 0.001800 NO RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-2.028098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085316 2.597241 0.639864 2 6 0 2.857289 2.011796 -0.346820 3 1 0 2.002079 2.130741 1.603989 4 1 0 1.935593 3.659714 0.636519 5 6 0 2.976055 2.565155 -1.605381 6 1 0 3.162587 0.988990 -0.211245 7 1 0 3.565110 2.072834 -2.356789 8 1 0 2.869318 3.624802 -1.734579 9 6 0 0.083611 2.154249 -0.144074 10 6 0 0.200135 2.709905 -1.404908 11 1 0 -0.508454 2.644627 0.606303 12 1 0 0.184325 1.093293 -0.019604 13 6 0 0.966882 2.125561 -2.392260 14 1 0 -0.102790 3.733912 -1.536842 15 1 0 1.055180 2.595288 -3.354301 16 1 0 1.120683 1.063834 -2.389496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382835 0.000000 3 H 1.074285 2.133352 0.000000 4 H 1.072976 2.128876 1.810574 0.000000 5 C 2.415692 1.379958 3.381922 2.703098 0.000000 6 H 2.114562 1.075975 2.438330 3.058920 2.112511 7 H 3.383005 2.131833 4.258425 3.759443 1.074235 8 H 2.703427 2.127864 3.759037 2.548562 1.072818 9 C 2.194909 2.784724 2.595534 2.511093 3.266572 10 C 2.783468 2.944040 3.554700 2.842776 2.786911 11 H 2.594420 3.554876 2.749951 2.646635 4.127912 12 H 2.512076 2.845251 2.648883 3.175524 3.531971 13 C 3.266061 2.787545 4.128155 3.530656 2.202089 14 H 3.289055 3.625452 4.106757 2.980606 3.293931 15 H 4.124868 3.554293 5.069227 4.223124 2.597959 16 H 3.529713 2.843757 4.226473 4.069329 2.512211 6 7 8 9 10 6 H 0.000000 7 H 2.437233 0.000000 8 H 3.058441 1.811043 0.000000 9 C 3.292786 4.125963 3.528795 0.000000 10 C 3.628016 3.554573 2.840820 1.382763 0.000000 11 H 4.109265 5.069594 4.224904 1.074279 2.133384 12 H 2.986244 4.225120 4.069259 1.072970 2.129026 13 C 3.296929 2.599005 2.509887 2.415643 1.379935 14 H 4.467046 4.109134 2.980677 2.114210 1.075993 15 H 4.110981 2.750952 2.640927 3.382901 2.131753 16 H 2.986595 2.644688 3.169416 2.703043 2.127527 11 12 13 14 15 11 H 0.000000 12 H 1.810619 0.000000 13 C 3.381926 2.703233 0.000000 14 H 2.438068 3.058973 2.112518 0.000000 15 H 4.258376 3.759599 1.074227 2.437317 0.000000 16 H 3.758697 2.548337 1.072813 3.058304 1.811213 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 -1.066357 -1.208743 -0.254428 2 6 0 -1.440446 -0.000543 0.304626 3 1 0 -1.356863 -2.130369 0.214935 4 1 0 -0.893135 -1.273829 -1.311327 5 6 0 -1.072337 1.206941 -0.252836 6 1 0 -1.805589 -0.001965 1.316748 7 1 0 -1.359736 2.128053 0.219323 8 1 0 -0.893026 1.274731 -1.308388 9 6 0 1.068688 -1.207374 0.254695 10 6 0 1.439786 0.001374 -0.304990 11 1 0 1.359204 -2.128605 -0.215423 12 1 0 0.896671 -1.272956 1.311753 13 6 0 1.070835 1.208267 0.253138 14 1 0 1.801425 0.000263 -1.318389 15 1 0 1.355971 2.129767 -0.219618 16 1 0 0.894057 1.275378 1.309155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5627305 3.6667360 2.3315305 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 227.7613263962 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) = -231.615255457 A.U. after 9 cycles Convg = 0.4774D-08 -V/T = 2.0022 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 -0.011091727 -0.002469056 -0.004393298 2 6 -0.000014461 0.000047171 -0.000009250 3 1 -0.000051482 -0.000032217 -0.000011893 4 1 -0.000009472 0.000007390 0.000049072 5 6 -0.009324417 -0.002019197 -0.003640104 6 1 -0.000025990 -0.000006586 -0.000002084 7 1 -0.000024494 -0.000017019 -0.000012103 8 1 0.000064919 0.000019824 0.000023030 9 6 0.011233191 0.002491772 0.004393191 10 6 0.000029442 0.000004535 0.000021328 11 1 0.000011727 0.000020571 0.000000077 12 1 -0.000028770 -0.000017498 0.000017302 13 6 0.009219877 0.002024376 0.003648293 14 1 -0.000058673 -0.000025292 -0.000045174 15 1 0.000022936 -0.000006762 -0.000003870 16 1 0.000047391 -0.000022012 -0.000034516 ------------------------------------------------------------------- Cartesian Forces: Max 0.011233191 RMS 0.003249467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002541728 RMS 0.000482213 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -9.58D-07 DEPred=-2.03D-07 R= 4.72D+00 Trust test= 4.72D+00 RLast= 1.32D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00347 0.00839 0.01419 0.01825 0.02395 Eigenvalues --- 0.02704 0.02821 0.03450 0.03879 0.04059 Eigenvalues --- 0.04162 0.04484 0.04605 0.04943 0.05300 Eigenvalues --- 0.05515 0.05595 0.06125 0.06384 0.06533 Eigenvalues --- 0.06697 0.08270 0.09198 0.09476 0.09847 Eigenvalues --- 0.10778 0.25454 0.25934 0.26178 0.26325 Eigenvalues --- 0.27549 0.28029 0.29095 0.29297 0.31717 Eigenvalues --- 0.32348 0.33134 0.36498 0.36526 0.37849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.73733966D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00316 -3.78887 2.13122 -0.35543 0.00992 Iteration 1 RMS(Cart)= 0.00067972 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61318 0.00068 -0.00008 0.00002 -0.00005 2.61313 R2 2.03010 0.00063 0.00004 0.00000 0.00004 2.03014 R3 2.02763 0.00046 0.00002 0.00002 0.00004 2.02768 R4 4.14778 -0.00254 0.00000 0.00000 0.00000 4.14778 R5 5.25999 -0.00125 0.00175 0.00001 0.00177 5.26176 R6 4.90274 -0.00152 0.00015 0.00008 0.00024 4.90298 R7 4.74714 -0.00132 -0.00131 0.00008 -0.00124 4.74590 R8 2.60774 0.00059 -0.00001 -0.00004 -0.00005 2.60769 R9 2.03330 0.00000 0.00012 -0.00009 0.00002 2.03332 R10 5.26237 -0.00130 -0.00058 0.00000 -0.00058 5.26178 R11 5.56343 -0.00061 -0.00014 -0.00007 -0.00021 5.56322 R12 5.37675 -0.00053 -0.00038 0.00012 -0.00025 5.37649 R13 5.26770 -0.00109 -0.00050 -0.00018 -0.00069 5.26701 R14 5.37392 -0.00048 -0.00087 -0.00056 -0.00143 5.37249 R15 4.90485 -0.00152 -0.00079 -0.00025 -0.00104 4.90381 R16 4.74528 -0.00129 0.00152 -0.00008 0.00144 4.74672 R17 5.37207 -0.00050 0.00518 -0.00001 0.00517 5.37724 R18 2.03001 0.00052 -0.00003 0.00003 -0.00001 2.03000 R19 2.02733 0.00037 -0.00003 0.00007 0.00004 2.02737 R20 5.26650 -0.00111 -0.00020 0.00002 -0.00017 5.26632 R21 4.16135 -0.00210 0.00000 0.00000 0.00000 4.16135 R22 4.90943 -0.00122 0.00060 -0.00009 0.00050 4.90993 R23 4.74739 -0.00106 -0.00015 -0.00022 -0.00038 4.74701 R24 4.91141 -0.00124 -0.00157 -0.00002 -0.00158 4.90982 R25 5.36837 -0.00047 0.00108 0.00025 0.00133 5.36970 R26 4.74300 -0.00106 0.00157 0.00035 0.00193 4.74492 R27 2.61304 0.00068 0.00009 -0.00003 0.00006 2.61310 R28 2.03009 0.00063 -0.00001 0.00002 0.00001 2.03011 R29 2.02762 0.00046 -0.00004 0.00007 0.00003 2.02765 R30 2.60770 0.00061 -0.00005 0.00004 -0.00001 2.60769 R31 2.03333 0.00000 0.00008 -0.00008 -0.00001 2.03333 R32 2.02999 0.00051 0.00005 -0.00001 0.00004 2.03003 R33 2.02732 0.00040 0.00005 0.00002 0.00006 2.02739 A1 2.09413 -0.00023 -0.00024 -0.00002 -0.00025 2.09387 A2 2.08851 -0.00010 0.00045 -0.00001 0.00044 2.08895 A3 2.16110 0.00050 -0.00031 -0.00002 -0.00033 2.16078 A4 2.00642 -0.00010 -0.00025 0.00012 -0.00013 2.00629 A5 2.24514 0.00052 -0.00077 -0.00016 -0.00093 2.24421 A6 1.51284 0.00015 0.00026 -0.00008 0.00018 1.51302 A7 1.48769 0.00009 -0.00130 -0.00019 -0.00149 1.48620 A8 1.41250 0.00025 0.00007 -0.00006 0.00001 1.41252 A9 2.07878 0.00066 0.00086 -0.00005 0.00081 2.07959 A10 0.81296 0.00041 -0.00025 -0.00001 -0.00026 0.81270 A11 0.82148 0.00043 -0.00004 0.00000 -0.00004 0.82143 A12 0.72423 0.00040 0.00006 0.00000 0.00006 0.72429 A13 2.12825 -0.00021 0.00038 0.00000 0.00038 2.12863 A14 2.06115 0.00004 -0.00015 -0.00011 -0.00026 2.06090 A15 1.69885 -0.00012 0.00074 0.00005 0.00078 1.69963 A16 1.88888 -0.00011 0.00075 0.00005 0.00081 1.88968 A17 2.06199 0.00005 -0.00045 0.00011 -0.00034 2.06165 A18 1.70279 -0.00005 0.00001 0.00003 0.00005 1.70284 A19 1.89145 -0.00001 0.00051 0.00007 0.00057 1.89202 A20 1.89871 0.00009 -0.00072 -0.00008 -0.00080 1.89791 A21 2.12561 0.00016 -0.00150 -0.00008 -0.00157 2.12404 A22 1.51597 -0.00006 -0.00077 -0.00009 -0.00086 1.51511 A23 1.90041 0.00008 -0.00167 -0.00005 -0.00172 1.89868 A24 1.51768 -0.00004 -0.00174 -0.00009 -0.00182 1.51585 A25 0.89677 0.00040 0.00019 0.00002 0.00021 0.89698 A26 1.00166 0.00039 0.00050 0.00004 0.00055 1.00221 A27 0.75245 0.00027 0.00010 0.00000 0.00010 0.75255 A28 0.75207 0.00024 0.00017 0.00005 0.00021 0.75228 A29 1.00091 0.00040 0.00040 0.00001 0.00041 1.00133 A30 0.92892 0.00031 0.00074 0.00002 0.00076 0.92968 A31 2.09597 -0.00021 -0.00010 0.00000 -0.00010 2.09587 A32 2.09133 -0.00003 0.00013 -0.00003 0.00010 2.09143 A33 2.15914 0.00039 -0.00030 -0.00006 -0.00037 2.15877 A34 2.00754 -0.00011 0.00010 0.00000 0.00010 2.00764 A35 2.23993 0.00046 -0.00089 -0.00001 -0.00090 2.23903 A36 1.51063 0.00013 -0.00087 -0.00004 -0.00091 1.50972 A37 1.48346 0.00009 -0.00096 0.00001 -0.00094 1.48251 A38 1.40393 0.00021 0.00097 0.00020 0.00117 1.40510 A39 2.07055 0.00055 0.00091 0.00022 0.00113 2.07168 A40 0.81118 0.00036 -0.00005 0.00001 -0.00004 0.81115 A41 0.82011 0.00037 0.00014 0.00002 0.00016 0.82027 A42 0.72387 0.00033 -0.00012 0.00005 -0.00007 0.72380 A43 0.81256 0.00042 0.00005 0.00002 0.00006 0.81263 A44 0.82127 0.00042 0.00007 0.00001 0.00008 0.82135 A45 2.24356 0.00053 0.00013 0.00005 0.00018 2.24373 A46 0.72415 0.00040 -0.00009 0.00006 -0.00003 0.72413 A47 2.15971 0.00052 0.00092 0.00005 0.00096 2.16067 A48 1.51183 0.00015 0.00072 0.00007 0.00079 1.51262 A49 1.41369 0.00022 -0.00150 -0.00004 -0.00154 1.41214 A50 1.48636 0.00010 -0.00057 0.00001 -0.00056 1.48580 A51 2.08005 0.00064 -0.00104 0.00004 -0.00101 2.07904 A52 2.09430 -0.00025 -0.00032 -0.00001 -0.00033 2.09397 A53 2.08887 -0.00005 0.00025 -0.00002 0.00024 2.08911 A54 2.00652 -0.00014 -0.00004 -0.00001 -0.00005 2.00647 A55 0.89712 0.00040 -0.00006 -0.00001 -0.00006 0.89705 A56 1.00265 0.00040 -0.00009 -0.00004 -0.00013 1.00252 A57 1.70334 -0.00004 -0.00019 -0.00004 -0.00023 1.70311 A58 1.89576 0.00011 0.00127 0.00021 0.00148 1.89724 A59 0.75269 0.00026 -0.00023 0.00001 -0.00022 0.75247 A60 0.75255 0.00024 -0.00003 -0.00001 -0.00005 0.75250 A61 2.12214 0.00018 0.00109 0.00014 0.00124 2.12338 A62 1.00147 0.00038 -0.00012 -0.00001 -0.00014 1.00134 A63 0.92996 0.00030 -0.00001 -0.00005 -0.00006 0.92990 A64 1.89240 -0.00002 -0.00011 -0.00003 -0.00014 1.89226 A65 1.51271 -0.00003 0.00155 0.00020 0.00176 1.51447 A66 1.69981 -0.00014 -0.00017 0.00002 -0.00015 1.69966 A67 1.89761 0.00010 0.00064 0.00002 0.00067 1.89828 A68 1.89063 -0.00013 -0.00060 -0.00004 -0.00064 1.88999 A69 1.51456 -0.00002 0.00070 0.00002 0.00073 1.51529 A70 2.12830 -0.00021 0.00033 0.00000 0.00033 2.12863 A71 2.06066 0.00006 -0.00018 0.00014 -0.00005 2.06061 A72 2.06201 0.00004 -0.00004 -0.00011 -0.00015 2.06186 A73 0.81096 0.00035 0.00013 0.00001 0.00014 0.81110 A74 0.82040 0.00037 -0.00002 -0.00001 -0.00002 0.82038 A75 2.23858 0.00047 0.00042 -0.00003 0.00039 2.23897 A76 0.72393 0.00032 0.00004 0.00000 0.00004 0.72397 A77 2.15832 0.00038 0.00012 0.00001 0.00013 2.15845 A78 1.50968 0.00015 0.00016 -0.00008 0.00009 1.50976 A79 1.40663 0.00021 -0.00029 -0.00008 -0.00037 1.40626 A80 1.48185 0.00010 0.00052 0.00000 0.00052 1.48237 A81 2.07353 0.00054 -0.00029 -0.00014 -0.00044 2.07309 A82 2.09588 -0.00019 -0.00011 0.00000 -0.00011 2.09578 A83 2.09081 -0.00006 0.00045 -0.00002 0.00042 2.09124 A84 2.00785 -0.00009 -0.00040 0.00010 -0.00030 2.00755 D1 3.12403 0.00009 -0.00104 -0.00013 -0.00117 3.12286 D2 0.25575 0.00057 -0.00005 -0.00016 -0.00021 0.25554 D3 2.28067 0.00060 -0.00164 -0.00024 -0.00187 2.27880 D4 1.93920 0.00047 -0.00176 -0.00028 -0.00204 1.93716 D5 -0.49261 -0.00095 -0.00119 0.00012 -0.00106 -0.49367 D6 2.92230 -0.00048 -0.00020 0.00010 -0.00011 2.92219 D7 -1.33597 -0.00044 -0.00178 0.00002 -0.00177 -1.33773 D8 -1.67745 -0.00057 -0.00191 -0.00002 -0.00193 -1.67938 D9 1.24215 -0.00034 -0.00095 0.00002 -0.00093 1.24122 D10 -1.62613 0.00014 0.00004 -0.00001 0.00003 -1.62610 D11 0.39879 0.00018 -0.00155 -0.00009 -0.00164 0.39716 D12 0.05731 0.00004 -0.00167 -0.00013 -0.00180 0.05551 D13 -2.55587 0.00013 0.00109 0.00008 0.00117 -2.55470 D14 -3.01059 0.00010 0.00112 0.00006 0.00118 -3.00941 D15 -2.14228 0.00007 0.00158 0.00015 0.00172 -2.14056 D16 1.99125 0.00000 0.00123 0.00021 0.00144 1.99268 D17 -3.09424 -0.00003 -0.00146 -0.00010 -0.00156 -3.09580 D18 2.73422 -0.00006 -0.00143 -0.00012 -0.00155 2.73267 D19 -2.68065 -0.00009 -0.00098 -0.00004 -0.00101 -2.68167 D20 1.45288 -0.00016 -0.00132 0.00002 -0.00130 1.45158 D21 -2.07980 0.00011 -0.00122 -0.00009 -0.00132 -2.08111 D22 -2.53452 0.00008 -0.00120 -0.00011 -0.00131 -2.53583 D23 -1.66621 0.00005 -0.00074 -0.00003 -0.00077 -1.66698 D24 2.46732 -0.00002 -0.00109 0.00004 -0.00105 2.46627 D25 -3.11620 0.00003 0.00037 -0.00005 0.00032 -3.11588 D26 0.48620 0.00089 0.00002 0.00003 0.00005 0.48625 D27 -1.23751 0.00036 -0.00122 -0.00017 -0.00140 -1.23891 D28 -0.24805 -0.00045 -0.00057 -0.00006 -0.00063 -0.24867 D29 -2.92883 0.00041 -0.00092 0.00003 -0.00090 -2.92973 D30 1.63064 -0.00012 -0.00216 -0.00018 -0.00234 1.62829 D31 -2.27386 -0.00055 0.00047 -0.00003 0.00045 -2.27341 D32 1.32854 0.00032 0.00012 0.00006 0.00018 1.32871 D33 -0.39518 -0.00022 -0.00112 -0.00015 -0.00127 -0.39645 D34 -1.93125 -0.00040 0.00024 -0.00003 0.00021 -1.93105 D35 1.67114 0.00047 -0.00012 0.00005 -0.00006 1.67108 D36 -0.05257 -0.00007 -0.00136 -0.00015 -0.00151 -0.05408 D37 -2.68108 -0.00009 -0.00070 -0.00002 -0.00072 -2.68181 D38 -1.66644 0.00006 -0.00089 0.00005 -0.00084 -1.66727 D39 -2.14240 0.00008 0.00150 0.00014 0.00164 -2.14076 D40 1.45161 -0.00016 0.00006 -0.00013 -0.00006 1.45155 D41 2.46626 -0.00001 -0.00012 -0.00006 -0.00018 2.46608 D42 1.99030 0.00001 0.00227 0.00003 0.00230 1.99260 D43 -3.09418 -0.00003 -0.00152 -0.00013 -0.00165 -3.09583 D44 -2.07953 0.00012 -0.00170 -0.00006 -0.00177 -2.08130 D45 -2.55549 0.00013 0.00069 0.00002 0.00071 -2.55478 D46 2.73422 -0.00007 -0.00138 -0.00016 -0.00153 2.73268 D47 -2.53432 0.00008 -0.00156 -0.00009 -0.00165 -2.53597 D48 -3.01028 0.00010 0.00083 0.00000 0.00082 -3.00945 D49 2.42560 -0.00003 0.00013 -0.00010 0.00003 2.42563 D50 -2.42659 0.00003 0.00035 -0.00019 0.00017 -2.42642 D51 3.13883 0.00001 0.00114 0.00011 0.00125 3.14008 D52 1.71249 -0.00008 -0.00159 -0.00005 -0.00164 1.71086 D53 -3.13969 -0.00001 -0.00136 -0.00013 -0.00150 -3.14119 D54 2.42572 -0.00004 -0.00058 0.00017 -0.00041 2.42532 D55 -3.14083 0.00000 -0.00056 -0.00005 -0.00061 -3.14144 D56 -1.70983 0.00006 -0.00033 -0.00014 -0.00047 -1.71030 D57 -2.42760 0.00003 0.00046 0.00016 0.00062 -2.42698 D58 -0.94258 0.00040 -0.00159 -0.00005 -0.00164 -0.94422 D59 2.68355 0.00011 0.00011 -0.00005 0.00006 2.68361 D60 1.66795 0.00001 0.00011 -0.00004 0.00007 1.66802 D61 2.14147 -0.00001 0.00051 0.00005 0.00056 2.14203 D62 -1.45138 0.00012 -0.00032 -0.00017 -0.00049 -1.45188 D63 -2.46699 0.00002 -0.00032 -0.00016 -0.00048 -2.46747 D64 -1.99347 0.00001 0.00008 -0.00006 0.00001 -1.99346 D65 3.09789 -0.00001 -0.00069 -0.00011 -0.00079 3.09709 D66 2.08228 -0.00011 -0.00069 -0.00010 -0.00079 2.08149 D67 2.55580 -0.00013 -0.00029 0.00000 -0.00029 2.55551 D68 -2.73004 0.00004 -0.00082 -0.00010 -0.00093 -2.73097 D69 2.53754 -0.00006 -0.00083 -0.00009 -0.00092 2.53662 D70 3.01106 -0.00007 -0.00043 0.00000 -0.00042 3.01064 D71 -2.02109 -0.00013 0.00157 0.00005 0.00162 -2.01948 D72 2.55611 -0.00014 -0.00039 0.00000 -0.00039 2.55572 D73 3.01150 -0.00007 -0.00071 0.00002 -0.00069 3.01081 D74 2.14125 -0.00002 0.00081 0.00008 0.00089 2.14214 D75 -1.99482 0.00002 0.00076 0.00025 0.00102 -1.99380 D76 3.09787 -0.00002 -0.00068 -0.00008 -0.00076 3.09710 D77 -2.72992 0.00004 -0.00100 -0.00007 -0.00107 -2.73099 D78 2.68301 0.00010 0.00052 0.00000 0.00052 2.68352 D79 -1.45306 0.00013 0.00047 0.00017 0.00064 -1.45242 D80 2.08231 -0.00012 -0.00045 -0.00014 -0.00059 2.08172 D81 2.53771 -0.00006 -0.00077 -0.00013 -0.00089 2.53681 D82 1.66745 0.00000 0.00075 -0.00006 0.00069 1.66814 D83 -2.46862 0.00003 0.00070 0.00011 0.00081 -2.46780 D84 -2.01762 -0.00010 -0.00010 -0.00012 -0.00021 -2.01784 D85 -0.94968 0.00034 0.00052 0.00015 0.00067 -0.94901 D86 0.39946 0.00019 -0.00199 -0.00015 -0.00215 0.39731 D87 0.05799 0.00006 -0.00215 -0.00019 -0.00234 0.05565 D88 1.24399 -0.00033 -0.00215 -0.00015 -0.00230 1.24168 D89 -1.62253 0.00014 -0.00258 -0.00025 -0.00283 -1.62536 D90 2.27887 0.00061 -0.00047 -0.00002 -0.00049 2.27838 D91 1.93740 0.00049 -0.00064 -0.00005 -0.00069 1.93671 D92 3.12340 0.00010 -0.00064 -0.00001 -0.00065 3.12275 D93 0.25688 0.00057 -0.00106 -0.00011 -0.00118 0.25570 D94 -1.33626 -0.00045 -0.00073 -0.00012 -0.00085 -1.33711 D95 -1.67773 -0.00057 -0.00090 -0.00015 -0.00105 -1.67877 D96 -0.49173 -0.00096 -0.00090 -0.00011 -0.00101 -0.49274 D97 2.92493 -0.00049 -0.00132 -0.00021 -0.00154 2.92340 D98 -0.39598 -0.00021 -0.00052 -0.00010 -0.00062 -0.39660 D99 -2.27253 -0.00055 -0.00075 0.00000 -0.00075 -2.27328 D100 1.33050 0.00030 -0.00049 -0.00023 -0.00071 1.32979 D101 -0.05320 -0.00005 -0.00091 -0.00011 -0.00102 -0.05422 D102 -1.92975 -0.00039 -0.00115 -0.00001 -0.00116 -1.93091 D103 1.67328 0.00046 -0.00088 -0.00023 -0.00112 1.67216 D104 -1.23967 0.00038 0.00047 -0.00006 0.00041 -1.23926 D105 -3.11622 0.00003 0.00023 0.00004 0.00027 -3.11595 D106 0.48681 0.00088 0.00050 -0.00019 0.00031 0.48712 D107 1.62665 -0.00008 0.00088 0.00008 0.00095 1.62760 D108 -0.24990 -0.00043 0.00064 0.00018 0.00082 -0.24909 D109 -2.93006 0.00042 0.00090 -0.00005 0.00086 -2.92920 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004213 0.001800 NO RMS Displacement 0.000680 0.001200 YES Predicted change in Energy=-1.258063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085643 2.596953 0.640321 2 6 0 2.857165 2.012074 -0.347012 3 1 0 2.001907 2.129001 1.603721 4 1 0 1.936681 3.659561 0.638748 5 6 0 2.975965 2.565922 -1.605325 6 1 0 3.161406 0.988806 -0.212457 7 1 0 3.564555 2.073501 -2.357026 8 1 0 2.869622 3.625675 -1.734160 9 6 0 0.083842 2.154961 -0.143935 10 6 0 0.200040 2.709458 -1.405345 11 1 0 -0.508205 2.646236 0.605879 12 1 0 0.184344 1.094109 -0.018285 13 6 0 0.967139 2.125013 -2.392356 14 1 0 -0.104084 3.732964 -1.538370 15 1 0 1.055077 2.594329 -3.354654 16 1 0 1.121822 1.063380 -2.389369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382808 0.000000 3 H 1.074304 2.133189 0.000000 4 H 1.073000 2.129138 1.810536 0.000000 5 C 2.415898 1.379932 3.381961 2.704075 0.000000 6 H 2.114388 1.075986 2.437824 3.058993 2.112289 7 H 3.383086 2.131743 4.258223 3.760349 1.074230 8 H 2.703896 2.127919 3.759575 2.549945 1.072839 9 C 2.194908 2.784417 2.594985 2.511858 3.266332 10 C 2.784404 2.943931 3.555015 2.845512 2.786819 11 H 2.594545 3.554698 2.750251 2.646767 4.127386 12 H 2.511422 2.845117 2.646779 3.175520 3.532432 13 C 3.266636 2.787182 4.127879 3.533050 2.202090 14 H 3.291219 3.626265 4.108605 2.984955 3.294416 15 H 4.125760 3.554216 5.069368 4.226015 2.598225 16 H 3.529847 2.843001 4.225501 4.071074 2.512012 6 7 8 9 10 6 H 0.000000 7 H 2.436856 0.000000 8 H 3.058397 1.811115 0.000000 9 C 3.291810 4.125502 3.528793 0.000000 10 C 3.626750 3.553885 2.841521 1.382795 0.000000 11 H 4.108868 5.068945 4.224310 1.074287 2.133220 12 H 2.985246 4.225487 4.069861 1.072985 2.129209 13 C 3.295108 2.598167 2.510906 2.415886 1.379931 14 H 4.466753 4.108884 2.982075 2.114204 1.075989 15 H 4.109468 2.750273 2.642394 3.383054 2.131701 16 H 2.984026 2.643546 3.170088 2.703871 2.127806 11 12 13 14 15 11 H 0.000000 12 H 1.810609 0.000000 13 C 3.381970 2.704023 0.000000 14 H 2.437641 3.058988 2.112420 0.000000 15 H 4.258211 3.760344 1.074248 2.437013 0.000000 16 H 3.759511 2.549872 1.072847 3.058386 1.811087 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 -1.068600 -1.207525 -0.253852 2 6 0 -1.440160 0.001696 0.304614 3 1 0 -1.359704 -2.128178 0.217090 4 1 0 -0.896982 -1.274314 -1.310930 5 6 0 -1.070468 1.208372 -0.253483 6 1 0 -1.803815 0.001452 1.317284 7 1 0 -1.355910 2.130043 0.218763 8 1 0 -0.891707 1.275625 -1.309184 9 6 0 1.066755 -1.209001 0.253966 10 6 0 1.440025 -0.000412 -0.304695 11 1 0 1.356069 -2.130175 -0.217021 12 1 0 0.894560 -1.275427 1.310958 13 6 0 1.072470 1.206877 0.253484 14 1 0 1.803015 -0.001550 -1.317607 15 1 0 1.359306 2.128034 -0.218960 16 1 0 0.895044 1.274444 1.309398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621191 3.6668456 2.3313257 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 227.7559857676 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) = -231.615256092 A.U. after 9 cycles Convg = 0.4297D-08 -V/T = 2.0022 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 -0.011124522 -0.002455952 -0.004377570 2 6 -0.000016522 -0.000005251 -0.000032930 3 1 -0.000029871 -0.000011206 -0.000010771 4 1 -0.000027847 -0.000008699 -0.000004796 5 6 -0.009311855 -0.002032180 -0.003649178 6 1 0.000001495 0.000000554 0.000015163 7 1 0.000003624 0.000001996 -0.000004688 8 1 0.000034224 0.000004432 0.000012554 9 6 0.011207215 0.002476376 0.004383814 10 6 0.000015082 0.000009707 0.000043363 11 1 0.000002158 0.000001029 0.000006557 12 1 -0.000024028 -0.000004414 -0.000001389 13 6 0.009234760 0.002026916 0.003629260 14 1 -0.000015877 -0.000006468 -0.000024806 15 1 0.000018137 0.000000109 0.000007071 16 1 0.000033828 0.000003052 0.000008346 ------------------------------------------------------------------- Cartesian Forces: Max 0.011207215 RMS 0.003248813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002539229 RMS 0.000481783 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -6.35D-07 DEPred=-1.26D-07 R= 5.04D+00 Trust test= 5.04D+00 RLast= 1.50D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00325 0.00700 0.01427 0.01819 0.02028 Eigenvalues --- 0.02612 0.02886 0.03475 0.03904 0.04106 Eigenvalues --- 0.04149 0.04493 0.04601 0.04959 0.05223 Eigenvalues --- 0.05475 0.05518 0.05923 0.06420 0.06536 Eigenvalues --- 0.06671 0.07745 0.09198 0.09476 0.09571 Eigenvalues --- 0.10640 0.25449 0.25823 0.25893 0.26323 Eigenvalues --- 0.27549 0.28020 0.29095 0.29310 0.31671 Eigenvalues --- 0.32348 0.33121 0.36478 0.36526 0.37653 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.67067972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88860 -2.24837 2.33939 -1.12424 0.14463 Iteration 1 RMS(Cart)= 0.00014636 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61313 0.00069 0.00001 -0.00002 -0.00002 2.61311 R2 2.03014 0.00062 0.00001 -0.00001 0.00000 2.03014 R3 2.02768 0.00046 0.00002 -0.00003 -0.00001 2.02767 R4 4.14778 -0.00254 0.00000 0.00000 0.00000 4.14778 R5 5.26176 -0.00126 0.00025 -0.00005 0.00019 5.26196 R6 4.90298 -0.00152 0.00006 0.00000 0.00007 4.90304 R7 4.74590 -0.00132 0.00003 0.00001 0.00003 4.74593 R8 2.60769 0.00059 -0.00002 0.00001 -0.00001 2.60768 R9 2.03332 0.00000 -0.00006 0.00007 0.00001 2.03333 R10 5.26178 -0.00129 -0.00012 0.00007 -0.00004 5.26174 R11 5.56322 -0.00061 -0.00012 0.00000 -0.00011 5.56311 R12 5.37649 -0.00052 0.00016 0.00013 0.00029 5.37679 R13 5.26701 -0.00109 -0.00018 -0.00012 -0.00030 5.26671 R14 5.37249 -0.00049 -0.00043 -0.00034 -0.00077 5.37172 R15 4.90381 -0.00151 -0.00037 -0.00015 -0.00052 4.90330 R16 4.74672 -0.00130 0.00010 -0.00015 -0.00005 4.74667 R17 5.37724 -0.00053 0.00072 -0.00017 0.00056 5.37780 R18 2.03000 0.00052 0.00002 -0.00002 0.00001 2.03001 R19 2.02737 0.00037 0.00005 -0.00005 0.00001 2.02738 R20 5.26632 -0.00111 -0.00005 0.00008 0.00004 5.26636 R21 4.16135 -0.00210 0.00000 0.00000 0.00000 4.16135 R22 4.90993 -0.00123 -0.00007 -0.00008 -0.00016 4.90978 R23 4.74701 -0.00106 -0.00021 -0.00017 -0.00039 4.74663 R24 4.90982 -0.00123 -0.00020 0.00000 -0.00020 4.90963 R25 5.36970 -0.00047 0.00043 0.00019 0.00061 5.37031 R26 4.74492 -0.00107 0.00059 0.00011 0.00070 4.74563 R27 2.61310 0.00068 0.00000 -0.00001 -0.00002 2.61309 R28 2.03011 0.00063 0.00002 -0.00001 0.00001 2.03011 R29 2.02765 0.00045 0.00005 -0.00004 0.00001 2.02766 R30 2.60769 0.00061 0.00003 -0.00002 0.00001 2.60770 R31 2.03333 0.00000 -0.00005 0.00006 0.00001 2.03333 R32 2.03003 0.00050 0.00001 -0.00001 0.00000 2.03003 R33 2.02739 0.00039 0.00002 -0.00002 0.00000 2.02739 A1 2.09387 -0.00023 -0.00002 0.00001 -0.00002 2.09385 A2 2.08895 -0.00011 0.00015 0.00000 0.00016 2.08911 A3 2.16078 0.00050 -0.00007 0.00004 -0.00003 2.16075 A4 2.00629 -0.00009 -0.00002 0.00004 0.00002 2.00631 A5 2.24421 0.00053 -0.00027 -0.00008 -0.00035 2.24386 A6 1.51302 0.00016 -0.00008 -0.00006 -0.00014 1.51288 A7 1.48620 0.00010 -0.00036 -0.00009 -0.00044 1.48576 A8 1.41252 0.00025 -0.00010 -0.00008 -0.00017 1.41234 A9 2.07959 0.00065 0.00003 -0.00009 -0.00006 2.07953 A10 0.81270 0.00041 -0.00004 0.00000 -0.00003 0.81267 A11 0.82143 0.00043 -0.00002 0.00000 -0.00002 0.82141 A12 0.72429 0.00039 0.00000 -0.00001 -0.00002 0.72427 A13 2.12863 -0.00021 0.00007 -0.00001 0.00006 2.12869 A14 2.06090 0.00004 -0.00017 0.00002 -0.00015 2.06075 A15 1.69963 -0.00013 0.00015 -0.00002 0.00013 1.69976 A16 1.88968 -0.00012 0.00019 -0.00001 0.00018 1.88986 A17 2.06165 0.00006 0.00008 -0.00001 0.00008 2.06173 A18 1.70284 -0.00005 0.00003 0.00002 0.00006 1.70290 A19 1.89202 -0.00002 0.00011 0.00003 0.00014 1.89217 A20 1.89791 0.00009 -0.00016 0.00001 -0.00015 1.89776 A21 2.12404 0.00017 -0.00022 -0.00001 -0.00024 2.12380 A22 1.51511 -0.00005 -0.00017 0.00002 -0.00015 1.51497 A23 1.89868 0.00009 -0.00020 -0.00002 -0.00022 1.89846 A24 1.51585 -0.00003 -0.00023 -0.00004 -0.00027 1.51558 A25 0.89698 0.00040 0.00005 0.00000 0.00005 0.89703 A26 1.00221 0.00038 0.00014 0.00001 0.00015 1.00236 A27 0.75255 0.00026 0.00001 -0.00002 -0.00001 0.75254 A28 0.75228 0.00023 0.00008 0.00001 0.00009 0.75237 A29 1.00133 0.00039 0.00006 -0.00001 0.00006 1.00138 A30 0.92968 0.00030 0.00015 0.00001 0.00016 0.92984 A31 2.09587 -0.00021 0.00000 0.00000 0.00000 2.09586 A32 2.09143 -0.00003 -0.00002 0.00000 -0.00002 2.09142 A33 2.15877 0.00039 -0.00007 -0.00005 -0.00012 2.15865 A34 2.00764 -0.00011 -0.00002 -0.00001 -0.00003 2.00761 A35 2.23903 0.00047 -0.00011 -0.00001 -0.00012 2.23891 A36 1.50972 0.00014 -0.00014 -0.00001 -0.00015 1.50957 A37 1.48251 0.00010 -0.00015 0.00001 -0.00014 1.48238 A38 1.40510 0.00020 0.00032 0.00008 0.00040 1.40550 A39 2.07168 0.00054 0.00035 0.00010 0.00044 2.07212 A40 0.81115 0.00035 0.00002 -0.00001 0.00001 0.81115 A41 0.82027 0.00036 0.00006 -0.00001 0.00006 0.82033 A42 0.72380 0.00033 0.00001 0.00002 0.00004 0.72384 A43 0.81263 0.00042 0.00003 0.00000 0.00003 0.81266 A44 0.82135 0.00042 0.00005 -0.00001 0.00004 0.82139 A45 2.24373 0.00053 0.00004 -0.00001 0.00003 2.24376 A46 0.72413 0.00040 0.00003 0.00003 0.00005 0.72418 A47 2.16067 0.00051 0.00017 0.00000 0.00016 2.16083 A48 1.51262 0.00015 0.00013 0.00001 0.00014 1.51276 A49 1.41214 0.00023 -0.00017 -0.00001 -0.00018 1.41196 A50 1.48580 0.00011 -0.00012 -0.00001 -0.00013 1.48568 A51 2.07904 0.00064 -0.00003 0.00002 -0.00001 2.07903 A52 2.09397 -0.00025 -0.00004 0.00001 -0.00003 2.09393 A53 2.08911 -0.00005 0.00001 0.00001 0.00002 2.08913 A54 2.00647 -0.00013 -0.00004 -0.00002 -0.00006 2.00641 A55 0.89705 0.00040 0.00000 -0.00001 -0.00001 0.89704 A56 1.00252 0.00040 -0.00004 -0.00002 -0.00006 1.00246 A57 1.70311 -0.00004 -0.00003 -0.00005 -0.00008 1.70303 A58 1.89724 0.00010 0.00036 0.00006 0.00041 1.89765 A59 0.75247 0.00025 0.00000 0.00000 0.00000 0.75248 A60 0.75250 0.00024 -0.00002 -0.00002 -0.00004 0.75247 A61 2.12338 0.00018 0.00026 0.00005 0.00031 2.12369 A62 1.00134 0.00038 0.00002 0.00000 0.00001 1.00135 A63 0.92990 0.00030 0.00000 -0.00001 -0.00001 0.92989 A64 1.89226 -0.00003 0.00002 -0.00004 -0.00001 1.89225 A65 1.51447 -0.00004 0.00039 0.00005 0.00044 1.51491 A66 1.69966 -0.00014 0.00000 0.00003 0.00003 1.69969 A67 1.89828 0.00009 0.00009 0.00003 0.00011 1.89839 A68 1.88999 -0.00012 -0.00011 0.00000 -0.00011 1.88988 A69 1.51529 -0.00003 0.00010 0.00005 0.00015 1.51544 A70 2.12863 -0.00021 0.00006 0.00000 0.00006 2.12869 A71 2.06061 0.00006 0.00013 -0.00001 0.00013 2.06074 A72 2.06186 0.00004 -0.00016 0.00002 -0.00014 2.06173 A73 0.81110 0.00035 0.00003 0.00001 0.00004 0.81114 A74 0.82038 0.00037 -0.00002 0.00000 -0.00002 0.82036 A75 2.23897 0.00047 -0.00002 -0.00002 -0.00004 2.23893 A76 0.72397 0.00032 -0.00001 -0.00002 -0.00004 0.72393 A77 2.15845 0.00038 0.00000 0.00004 0.00005 2.15849 A78 1.50976 0.00015 -0.00008 -0.00005 -0.00013 1.50964 A79 1.40626 0.00022 -0.00015 -0.00007 -0.00022 1.40604 A80 1.48237 0.00009 0.00002 -0.00002 0.00000 1.48237 A81 2.07309 0.00054 -0.00018 -0.00011 -0.00029 2.07280 A82 2.09578 -0.00019 0.00000 0.00000 0.00000 2.09578 A83 2.09124 -0.00007 0.00014 0.00000 0.00015 2.09138 A84 2.00755 -0.00007 -0.00005 0.00004 -0.00002 2.00753 D1 3.12286 0.00009 -0.00030 -0.00005 -0.00034 3.12252 D2 0.25554 0.00057 -0.00025 -0.00005 -0.00030 0.25525 D3 2.27880 0.00061 -0.00046 -0.00008 -0.00054 2.27826 D4 1.93716 0.00047 -0.00048 -0.00010 -0.00058 1.93658 D5 -0.49367 -0.00095 -0.00005 0.00008 0.00004 -0.49363 D6 2.92219 -0.00048 0.00000 0.00008 0.00009 2.92228 D7 -1.33773 -0.00043 -0.00021 0.00005 -0.00016 -1.33789 D8 -1.67938 -0.00057 -0.00023 0.00003 -0.00020 -1.67957 D9 1.24122 -0.00034 -0.00011 0.00001 -0.00010 1.24112 D10 -1.62610 0.00013 -0.00006 0.00001 -0.00005 -1.62616 D11 0.39716 0.00018 -0.00027 -0.00003 -0.00030 0.39686 D12 0.05551 0.00004 -0.00029 -0.00004 -0.00034 0.05518 D13 -2.55470 0.00012 0.00022 -0.00001 0.00020 -2.55449 D14 -3.00941 0.00010 0.00021 0.00001 0.00021 -3.00920 D15 -2.14056 0.00006 0.00032 0.00001 0.00033 -2.14023 D16 1.99268 0.00000 0.00037 0.00000 0.00037 1.99305 D17 -3.09580 -0.00003 -0.00027 -0.00005 -0.00032 -3.09612 D18 2.73267 -0.00006 -0.00027 -0.00004 -0.00031 2.73236 D19 -2.68167 -0.00009 -0.00016 -0.00003 -0.00019 -2.68185 D20 1.45158 -0.00015 -0.00011 -0.00004 -0.00015 1.45143 D21 -2.08111 0.00011 -0.00024 -0.00007 -0.00032 -2.08143 D22 -2.53583 0.00008 -0.00025 -0.00006 -0.00031 -2.53614 D23 -1.66698 0.00005 -0.00014 -0.00005 -0.00019 -1.66717 D24 2.46627 -0.00001 -0.00009 -0.00006 -0.00015 2.46612 D25 -3.11588 0.00002 -0.00002 0.00002 0.00000 -3.11588 D26 0.48625 0.00089 0.00009 0.00004 0.00014 0.48639 D27 -1.23891 0.00036 -0.00028 -0.00003 -0.00032 -1.23923 D28 -0.24867 -0.00045 -0.00011 0.00003 -0.00008 -0.24875 D29 -2.92973 0.00041 0.00001 0.00005 0.00006 -2.92967 D30 1.62829 -0.00011 -0.00037 -0.00003 -0.00040 1.62790 D31 -2.27341 -0.00055 0.00003 0.00001 0.00004 -2.27338 D32 1.32871 0.00031 0.00014 0.00003 0.00017 1.32889 D33 -0.39645 -0.00021 -0.00024 -0.00005 -0.00028 -0.39673 D34 -1.93105 -0.00040 0.00000 -0.00001 -0.00002 -1.93106 D35 1.67108 0.00046 0.00011 0.00001 0.00012 1.67120 D36 -0.05408 -0.00007 -0.00027 -0.00007 -0.00033 -0.05441 D37 -2.68181 -0.00009 -0.00013 0.00000 -0.00013 -2.68194 D38 -1.66727 0.00007 -0.00014 0.00004 -0.00009 -1.66737 D39 -2.14076 0.00007 0.00029 0.00006 0.00034 -2.14042 D40 1.45155 -0.00016 -0.00018 -0.00001 -0.00019 1.45136 D41 2.46608 -0.00001 -0.00019 0.00004 -0.00015 2.46593 D42 1.99260 0.00000 0.00024 0.00005 0.00029 1.99289 D43 -3.09583 -0.00003 -0.00031 -0.00004 -0.00035 -3.09618 D44 -2.08130 0.00013 -0.00032 0.00000 -0.00031 -2.08161 D45 -2.55478 0.00013 0.00011 0.00002 0.00012 -2.55466 D46 2.73268 -0.00006 -0.00028 -0.00006 -0.00034 2.73235 D47 -2.53597 0.00009 -0.00029 -0.00001 -0.00030 -2.53627 D48 -3.00945 0.00010 0.00013 0.00001 0.00014 -3.00932 D49 2.42563 -0.00003 -0.00019 0.00001 -0.00017 2.42545 D50 -2.42642 0.00003 -0.00017 0.00001 -0.00016 -2.42659 D51 3.14008 0.00000 0.00023 0.00004 0.00027 3.14035 D52 1.71086 -0.00007 -0.00029 -0.00004 -0.00033 1.71053 D53 -3.14119 -0.00001 -0.00027 -0.00005 -0.00032 -3.14151 D54 2.42532 -0.00004 0.00012 -0.00001 0.00011 2.42542 D55 -3.14144 -0.00001 -0.00011 -0.00002 -0.00013 -3.14156 D56 -1.71030 0.00005 -0.00009 -0.00003 -0.00012 -1.71042 D57 -2.42698 0.00003 0.00031 0.00001 0.00031 -2.42667 D58 -0.94422 0.00041 -0.00024 -0.00002 -0.00025 -0.94447 D59 2.68361 0.00010 -0.00002 -0.00001 -0.00004 2.68358 D60 1.66802 0.00001 0.00000 0.00003 0.00003 1.66804 D61 2.14203 -0.00001 0.00008 0.00005 0.00013 2.14216 D62 -1.45188 0.00012 -0.00021 -0.00001 -0.00022 -1.45210 D63 -2.46747 0.00002 -0.00019 0.00003 -0.00016 -2.46763 D64 -1.99346 0.00001 -0.00011 0.00005 -0.00006 -1.99351 D65 3.09709 -0.00001 -0.00017 -0.00004 -0.00020 3.09689 D66 2.08149 -0.00011 -0.00014 0.00000 -0.00014 2.08136 D67 2.55551 -0.00012 -0.00006 0.00003 -0.00004 2.55547 D68 -2.73097 0.00004 -0.00018 -0.00005 -0.00024 -2.73121 D69 2.53662 -0.00006 -0.00016 -0.00002 -0.00017 2.53645 D70 3.01064 -0.00007 -0.00008 0.00001 -0.00007 3.01056 D71 -2.01948 -0.00014 0.00034 0.00003 0.00037 -2.01910 D72 2.55572 -0.00013 -0.00004 -0.00002 -0.00006 2.55566 D73 3.01081 -0.00007 -0.00010 -0.00001 -0.00011 3.01070 D74 2.14214 -0.00002 0.00018 0.00002 0.00019 2.14233 D75 -1.99380 0.00002 0.00036 0.00003 0.00039 -1.99341 D76 3.09710 -0.00002 -0.00012 -0.00004 -0.00016 3.09694 D77 -2.73099 0.00005 -0.00018 -0.00003 -0.00021 -2.73120 D78 2.68352 0.00010 0.00009 0.00000 0.00009 2.68361 D79 -1.45242 0.00013 0.00027 0.00001 0.00029 -1.45213 D80 2.08172 -0.00013 -0.00010 -0.00008 -0.00018 2.08154 D81 2.53681 -0.00006 -0.00016 -0.00007 -0.00023 2.53658 D82 1.66814 -0.00001 0.00012 -0.00004 0.00007 1.66821 D83 -2.46780 0.00002 0.00030 -0.00003 0.00027 -2.46753 D84 -2.01784 -0.00011 0.00001 -0.00003 -0.00002 -2.01786 D85 -0.94901 0.00034 0.00018 0.00006 0.00024 -0.94877 D86 0.39731 0.00019 -0.00038 -0.00007 -0.00044 0.39687 D87 0.05565 0.00007 -0.00043 -0.00006 -0.00049 0.05516 D88 1.24168 -0.00033 -0.00038 -0.00008 -0.00046 1.24122 D89 -1.62536 0.00015 -0.00054 -0.00011 -0.00065 -1.62601 D90 2.27838 0.00061 -0.00009 -0.00005 -0.00013 2.27824 D91 1.93671 0.00049 -0.00014 -0.00004 -0.00018 1.93654 D92 3.12275 0.00010 -0.00009 -0.00006 -0.00015 3.12259 D93 0.25570 0.00057 -0.00024 -0.00009 -0.00034 0.25536 D94 -1.33711 -0.00044 -0.00027 -0.00005 -0.00032 -1.33743 D95 -1.67877 -0.00057 -0.00032 -0.00005 -0.00036 -1.67913 D96 -0.49274 -0.00096 -0.00027 -0.00007 -0.00034 -0.49307 D97 2.92340 -0.00049 -0.00042 -0.00010 -0.00052 2.92288 D98 -0.39660 -0.00021 -0.00013 -0.00005 -0.00018 -0.39678 D99 -2.27328 -0.00055 -0.00002 -0.00001 -0.00003 -2.27331 D100 1.32979 0.00030 -0.00023 -0.00011 -0.00034 1.32945 D101 -0.05422 -0.00004 -0.00021 -0.00005 -0.00026 -0.05449 D102 -1.93091 -0.00039 -0.00010 -0.00002 -0.00011 -1.93102 D103 1.67216 0.00046 -0.00030 -0.00012 -0.00042 1.67174 D104 -1.23926 0.00038 0.00002 -0.00003 -0.00002 -1.23928 D105 -3.11595 0.00003 0.00013 0.00000 0.00013 -3.11582 D106 0.48712 0.00088 -0.00008 -0.00010 -0.00018 0.48695 D107 1.62760 -0.00009 0.00021 0.00000 0.00021 1.62781 D108 -0.24909 -0.00044 0.00033 0.00003 0.00036 -0.24873 D109 -2.92920 0.00041 0.00012 -0.00007 0.00005 -2.92915 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000742 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.837538D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3828 -DE/DX = 0.0007 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0006 ! ! R3 R(1,4) 1.073 -DE/DX = 0.0005 ! ! R4 R(1,9) 2.1949 -DE/DX = -0.0025 ! ! R5 R(1,10) 2.7844 -DE/DX = -0.0013 ! ! R6 R(1,11) 2.5945 -DE/DX = -0.0015 ! ! R7 R(1,12) 2.5114 -DE/DX = -0.0013 ! ! R8 R(2,5) 1.3799 -DE/DX = 0.0006 ! ! R9 R(2,6) 1.076 -DE/DX = 0.0 ! ! R10 R(2,9) 2.7844 -DE/DX = -0.0013 ! ! R11 R(2,10) 2.9439 -DE/DX = -0.0006 ! ! R12 R(2,12) 2.8451 -DE/DX = -0.0005 ! ! R13 R(2,13) 2.7872 -DE/DX = -0.0011 ! ! R14 R(2,16) 2.843 -DE/DX = -0.0005 ! ! R15 R(3,9) 2.595 -DE/DX = -0.0015 ! ! R16 R(4,9) 2.5119 -DE/DX = -0.0013 ! ! R17 R(4,10) 2.8455 -DE/DX = -0.0005 ! ! R18 R(5,7) 1.0742 -DE/DX = 0.0005 ! ! R19 R(5,8) 1.0728 -DE/DX = 0.0004 ! ! R20 R(5,10) 2.7868 -DE/DX = -0.0011 ! ! R21 R(5,13) 2.2021 -DE/DX = -0.0021 ! ! R22 R(5,15) 2.5982 -DE/DX = -0.0012 ! ! R23 R(5,16) 2.512 -DE/DX = -0.0011 ! ! R24 R(7,13) 2.5982 -DE/DX = -0.0012 ! ! R25 R(8,10) 2.8415 -DE/DX = -0.0005 ! ! R26 R(8,13) 2.5109 -DE/DX = -0.0011 ! ! R27 R(9,10) 1.3828 -DE/DX = 0.0007 ! ! R28 R(9,11) 1.0743 -DE/DX = 0.0006 ! ! R29 R(9,12) 1.073 -DE/DX = 0.0004 ! ! R30 R(10,13) 1.3799 -DE/DX = 0.0006 ! ! R31 R(10,14) 1.076 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0742 -DE/DX = 0.0005 ! ! R33 R(13,16) 1.0728 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 119.9701 -DE/DX = -0.0002 ! ! A2 A(2,1,4) 119.6881 -DE/DX = -0.0001 ! ! A3 A(2,1,11) 123.8034 -DE/DX = 0.0005 ! ! A4 A(3,1,4) 114.9522 -DE/DX = -0.0001 ! ! A5 A(3,1,10) 128.5838 -DE/DX = 0.0005 ! ! A6 A(3,1,11) 86.6896 -DE/DX = 0.0002 ! ! A7 A(3,1,12) 85.1531 -DE/DX = 0.0001 ! ! A8 A(4,1,11) 80.9312 -DE/DX = 0.0003 ! ! A9 A(4,1,12) 119.1517 -DE/DX = 0.0007 ! ! A10 A(10,1,11) 46.5643 -DE/DX = 0.0004 ! ! A11 A(10,1,12) 47.0647 -DE/DX = 0.0004 ! ! A12 A(11,1,12) 41.4986 -DE/DX = 0.0004 ! ! A13 A(1,2,5) 121.9616 -DE/DX = -0.0002 ! ! A14 A(1,2,6) 118.0806 -DE/DX = 0.0 ! ! A15 A(1,2,13) 97.3818 -DE/DX = -0.0001 ! ! A16 A(1,2,16) 108.2708 -DE/DX = -0.0001 ! ! A17 A(5,2,6) 118.1241 -DE/DX = 0.0001 ! ! A18 A(5,2,9) 97.5654 -DE/DX = 0.0 ! ! A19 A(5,2,12) 108.405 -DE/DX = 0.0 ! ! A20 A(6,2,9) 108.7422 -DE/DX = 0.0001 ! ! A21 A(6,2,10) 121.6984 -DE/DX = 0.0002 ! ! A22 A(6,2,12) 86.8096 -DE/DX = 0.0 ! ! A23 A(6,2,13) 108.7866 -DE/DX = 0.0001 ! ! A24 A(6,2,16) 86.8518 -DE/DX = 0.0 ! ! A25 A(9,2,13) 51.3934 -DE/DX = 0.0004 ! ! A26 A(9,2,16) 57.4224 -DE/DX = 0.0004 ! ! A27 A(10,2,12) 43.1177 -DE/DX = 0.0003 ! ! A28 A(10,2,16) 43.1025 -DE/DX = 0.0002 ! ! A29 A(12,2,13) 57.3718 -DE/DX = 0.0004 ! ! A30 A(12,2,16) 53.2668 -DE/DX = 0.0003 ! ! A31 A(2,5,7) 120.0845 -DE/DX = -0.0002 ! ! A32 A(2,5,8) 119.8304 -DE/DX = 0.0 ! ! A33 A(2,5,15) 123.6887 -DE/DX = 0.0004 ! ! A34 A(7,5,8) 115.0293 -DE/DX = -0.0001 ! ! A35 A(7,5,10) 128.2869 -DE/DX = 0.0005 ! ! A36 A(7,5,15) 86.5004 -DE/DX = 0.0001 ! ! A37 A(7,5,16) 84.9417 -DE/DX = 0.0001 ! ! A38 A(8,5,15) 80.5065 -DE/DX = 0.0002 ! ! A39 A(8,5,16) 118.6985 -DE/DX = 0.0005 ! ! A40 A(10,5,15) 46.4753 -DE/DX = 0.0004 ! ! A41 A(10,5,16) 46.9982 -DE/DX = 0.0004 ! ! A42 A(15,5,16) 41.4707 -DE/DX = 0.0003 ! ! A43 A(2,9,3) 46.5602 -DE/DX = 0.0004 ! ! A44 A(2,9,4) 47.0599 -DE/DX = 0.0004 ! ! A45 A(2,9,11) 128.5563 -DE/DX = 0.0005 ! ! A46 A(3,9,4) 41.4894 -DE/DX = 0.0004 ! ! A47 A(3,9,10) 123.7972 -DE/DX = 0.0005 ! ! A48 A(3,9,11) 86.667 -DE/DX = 0.0002 ! ! A49 A(3,9,12) 80.9098 -DE/DX = 0.0002 ! ! A50 A(4,9,11) 85.1303 -DE/DX = 0.0001 ! ! A51 A(4,9,12) 119.1204 -DE/DX = 0.0006 ! ! A52 A(10,9,11) 119.9754 -DE/DX = -0.0002 ! ! A53 A(10,9,12) 119.6972 -DE/DX = -0.0001 ! ! A54 A(11,9,12) 114.9621 -DE/DX = -0.0001 ! ! A55 A(1,10,5) 51.3974 -DE/DX = 0.0004 ! ! A56 A(1,10,8) 57.4402 -DE/DX = 0.0004 ! ! A57 A(1,10,13) 97.5809 -DE/DX = 0.0 ! ! A58 A(1,10,14) 108.7036 -DE/DX = 0.0001 ! ! A59 A(2,10,4) 43.1134 -DE/DX = 0.0003 ! ! A60 A(2,10,8) 43.1152 -DE/DX = 0.0002 ! ! A61 A(2,10,14) 121.6608 -DE/DX = 0.0002 ! ! A62 A(4,10,5) 57.3723 -DE/DX = 0.0004 ! ! A63 A(4,10,8) 53.2794 -DE/DX = 0.0003 ! ! A64 A(4,10,13) 108.4187 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.7727 -DE/DX = 0.0 ! ! A66 A(5,10,9) 97.3834 -DE/DX = -0.0001 ! ! A67 A(5,10,14) 108.7635 -DE/DX = 0.0001 ! ! A68 A(8,10,9) 108.2886 -DE/DX = -0.0001 ! ! A69 A(8,10,14) 86.8199 -DE/DX = 0.0 ! ! A70 A(9,10,13) 121.9616 -DE/DX = -0.0002 ! ! A71 A(9,10,14) 118.0645 -DE/DX = 0.0001 ! ! A72 A(13,10,14) 118.1361 -DE/DX = 0.0 ! ! A73 A(2,13,7) 46.4727 -DE/DX = 0.0004 ! ! A74 A(2,13,8) 47.0041 -DE/DX = 0.0004 ! ! A75 A(2,13,15) 128.2838 -DE/DX = 0.0005 ! ! A76 A(7,13,8) 41.4803 -DE/DX = 0.0003 ! ! A77 A(7,13,10) 123.6699 -DE/DX = 0.0004 ! ! A78 A(7,13,15) 86.5031 -DE/DX = 0.0001 ! ! A79 A(7,13,16) 80.5727 -DE/DX = 0.0002 ! ! A80 A(8,13,15) 84.9335 -DE/DX = 0.0001 ! ! A81 A(8,13,16) 118.7793 -DE/DX = 0.0005 ! ! A82 A(10,13,15) 120.0791 -DE/DX = -0.0002 ! ! A83 A(10,13,16) 119.8191 -DE/DX = -0.0001 ! ! A84 A(15,13,16) 115.0244 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) 178.9269 -DE/DX = 0.0001 ! ! D2 D(3,1,2,6) 14.6416 -DE/DX = 0.0006 ! ! D3 D(3,1,2,13) 130.5658 -DE/DX = 0.0006 ! ! D4 D(3,1,2,16) 110.991 -DE/DX = 0.0005 ! ! D5 D(4,1,2,5) -28.2853 -DE/DX = -0.0009 ! ! D6 D(4,1,2,6) 167.4293 -DE/DX = -0.0005 ! ! D7 D(4,1,2,13) -76.6465 -DE/DX = -0.0004 ! ! D8 D(4,1,2,16) -96.2212 -DE/DX = -0.0006 ! ! D9 D(11,1,2,5) 71.1166 -DE/DX = -0.0003 ! ! D10 D(11,1,2,6) -93.1687 -DE/DX = 0.0001 ! ! D11 D(11,1,2,13) 22.7555 -DE/DX = 0.0002 ! ! D12 D(11,1,2,16) 3.1807 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) -146.3734 -DE/DX = 0.0001 ! ! D14 D(3,1,10,8) -172.4265 -DE/DX = 0.0001 ! ! D15 D(3,1,10,13) -122.6452 -DE/DX = 0.0001 ! ! D16 D(3,1,10,14) 114.1723 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) -177.3764 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) 156.5705 -DE/DX = -0.0001 ! ! D19 D(11,1,10,13) -153.6482 -DE/DX = -0.0001 ! ! D20 D(11,1,10,14) 83.1693 -DE/DX = -0.0002 ! ! D21 D(12,1,10,5) -119.239 -DE/DX = 0.0001 ! ! D22 D(12,1,10,8) -145.2921 -DE/DX = 0.0001 ! ! D23 D(12,1,10,13) -95.5109 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 141.3066 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) -178.5267 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) 27.86 -DE/DX = 0.0009 ! ! D27 D(1,2,5,15) -70.9844 -DE/DX = 0.0004 ! ! D28 D(6,2,5,7) -14.2479 -DE/DX = -0.0005 ! ! D29 D(6,2,5,8) -167.8612 -DE/DX = 0.0004 ! ! D30 D(6,2,5,15) 93.2944 -DE/DX = -0.0001 ! ! D31 D(9,2,5,7) -130.257 -DE/DX = -0.0006 ! ! D32 D(9,2,5,8) 76.1297 -DE/DX = 0.0003 ! ! D33 D(9,2,5,15) -22.7147 -DE/DX = -0.0002 ! ! D34 D(12,2,5,7) -110.6408 -DE/DX = -0.0004 ! ! D35 D(12,2,5,8) 95.7459 -DE/DX = 0.0005 ! ! D36 D(12,2,5,15) -3.0985 -DE/DX = -0.0001 ! ! D37 D(5,2,9,3) -153.6563 -DE/DX = -0.0001 ! ! D38 D(5,2,9,4) -95.5278 -DE/DX = 0.0001 ! ! D39 D(5,2,9,11) -122.6565 -DE/DX = 0.0001 ! ! D40 D(6,2,9,3) 83.1677 -DE/DX = -0.0002 ! ! D41 D(6,2,9,4) 141.2962 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 114.1675 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) -177.3779 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) -119.2494 -DE/DX = 0.0001 ! ! D45 D(13,2,9,11) -146.3781 -DE/DX = 0.0001 ! ! D46 D(16,2,9,3) 156.5713 -DE/DX = -0.0001 ! ! D47 D(16,2,9,4) -145.3002 -DE/DX = 0.0001 ! ! D48 D(16,2,9,11) -172.4289 -DE/DX = 0.0001 ! ! D49 D(6,2,10,4) 138.9782 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) -139.0239 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 179.9135 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 98.025 -DE/DX = -0.0001 ! ! D53 D(12,2,10,8) -179.9771 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.9604 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) -179.9911 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -97.9931 -DE/DX = 0.0001 ! ! D57 D(16,2,10,14) -139.0557 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) -54.0999 -DE/DX = 0.0004 ! ! D59 D(1,2,13,7) 153.7598 -DE/DX = 0.0001 ! ! D60 D(1,2,13,8) 95.5703 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) 122.7295 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) -83.1863 -DE/DX = 0.0001 ! ! D63 D(6,2,13,8) -141.3758 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) -114.2166 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) 177.4503 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) 119.2608 -DE/DX = -0.0001 ! ! D67 D(9,2,13,15) 146.42 -DE/DX = -0.0001 ! ! D68 D(12,2,13,7) -156.473 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) 145.3376 -DE/DX = -0.0001 ! ! D70 D(12,2,13,15) 172.4968 -DE/DX = -0.0001 ! ! D71 D(1,4,9,10) -115.7075 -DE/DX = -0.0001 ! ! D72 D(7,5,10,1) 146.4319 -DE/DX = -0.0001 ! ! D73 D(7,5,10,4) 172.5069 -DE/DX = -0.0001 ! ! D74 D(7,5,10,9) 122.7355 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) -114.2365 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) 177.451 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) -156.474 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) 153.7546 -DE/DX = 0.0001 ! ! D79 D(15,5,10,14) -83.2174 -DE/DX = 0.0001 ! ! D80 D(16,5,10,1) 119.2736 -DE/DX = -0.0001 ! ! D81 D(16,5,10,4) 145.3487 -DE/DX = -0.0001 ! ! D82 D(16,5,10,9) 95.5773 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) -141.3948 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) -115.6136 -DE/DX = -0.0001 ! ! D85 D(5,8,10,13) -54.3744 -DE/DX = 0.0003 ! ! D86 D(3,9,10,5) 22.7644 -DE/DX = 0.0002 ! ! D87 D(3,9,10,8) 3.1885 -DE/DX = 0.0001 ! ! D88 D(3,9,10,13) 71.1433 -DE/DX = -0.0003 ! ! D89 D(3,9,10,14) -93.1265 -DE/DX = 0.0001 ! ! D90 D(11,9,10,5) 130.5414 -DE/DX = 0.0006 ! ! D91 D(11,9,10,8) 110.9655 -DE/DX = 0.0005 ! ! D92 D(11,9,10,13) 178.9203 -DE/DX = 0.0001 ! ! D93 D(11,9,10,14) 14.6505 -DE/DX = 0.0006 ! ! D94 D(12,9,10,5) -76.6106 -DE/DX = -0.0004 ! ! D95 D(12,9,10,8) -96.1865 -DE/DX = -0.0006 ! ! D96 D(12,9,10,13) -28.2318 -DE/DX = -0.001 ! ! D97 D(12,9,10,14) 167.4984 -DE/DX = -0.0005 ! ! D98 D(1,10,13,7) -22.7233 -DE/DX = -0.0002 ! ! D99 D(1,10,13,15) -130.2494 -DE/DX = -0.0006 ! ! D100 D(1,10,13,16) 76.1913 -DE/DX = 0.0003 ! ! D101 D(4,10,13,7) -3.1068 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) -110.633 -DE/DX = -0.0004 ! ! D103 D(4,10,13,16) 95.8078 -DE/DX = 0.0005 ! ! D104 D(9,10,13,7) -71.0045 -DE/DX = 0.0004 ! ! D105 D(9,10,13,15) -178.5307 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 27.9101 -DE/DX = 0.0009 ! ! D107 D(14,10,13,7) 93.2545 -DE/DX = -0.0001 ! ! D108 D(14,10,13,15) -14.2717 -DE/DX = -0.0004 ! ! D109 D(14,10,13,16) -167.8309 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085643 2.596953 0.640321 2 6 0 2.857165 2.012074 -0.347012 3 1 0 2.001907 2.129001 1.603721 4 1 0 1.936681 3.659561 0.638748 5 6 0 2.975965 2.565922 -1.605325 6 1 0 3.161406 0.988806 -0.212457 7 1 0 3.564555 2.073501 -2.357026 8 1 0 2.869622 3.625675 -1.734160 9 6 0 0.083842 2.154961 -0.143935 10 6 0 0.200040 2.709458 -1.405345 11 1 0 -0.508205 2.646236 0.605879 12 1 0 0.184344 1.094109 -0.018285 13 6 0 0.967139 2.125013 -2.392356 14 1 0 -0.104084 3.732964 -1.538370 15 1 0 1.055077 2.594329 -3.354654 16 1 0 1.121822 1.063380 -2.389369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382808 0.000000 3 H 1.074304 2.133189 0.000000 4 H 1.073000 2.129138 1.810536 0.000000 5 C 2.415898 1.379932 3.381961 2.704075 0.000000 6 H 2.114388 1.075986 2.437824 3.058993 2.112289 7 H 3.383086 2.131743 4.258223 3.760349 1.074230 8 H 2.703896 2.127919 3.759575 2.549945 1.072839 9 C 2.194908 2.784417 2.594985 2.511858 3.266332 10 C 2.784404 2.943931 3.555015 2.845512 2.786819 11 H 2.594545 3.554698 2.750251 2.646767 4.127386 12 H 2.511422 2.845117 2.646779 3.175520 3.532432 13 C 3.266636 2.787182 4.127879 3.533050 2.202090 14 H 3.291219 3.626265 4.108605 2.984955 3.294416 15 H 4.125760 3.554216 5.069368 4.226015 2.598225 16 H 3.529847 2.843001 4.225501 4.071074 2.512012 6 7 8 9 10 6 H 0.000000 7 H 2.436856 0.000000 8 H 3.058397 1.811115 0.000000 9 C 3.291810 4.125502 3.528793 0.000000 10 C 3.626750 3.553885 2.841521 1.382795 0.000000 11 H 4.108868 5.068945 4.224310 1.074287 2.133220 12 H 2.985246 4.225487 4.069861 1.072985 2.129209 13 C 3.295108 2.598167 2.510906 2.415886 1.379931 14 H 4.466753 4.108884 2.982075 2.114204 1.075989 15 H 4.109468 2.750273 2.642394 3.383054 2.131701 16 H 2.984026 2.643546 3.170088 2.703871 2.127806 11 12 13 14 15 11 H 0.000000 12 H 1.810609 0.000000 13 C 3.381970 2.704023 0.000000 14 H 2.437641 3.058988 2.112420 0.000000 15 H 4.258211 3.760344 1.074248 2.437013 0.000000 16 H 3.759511 2.549872 1.072847 3.058386 1.811087 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 -1.068600 -1.207525 -0.253852 2 6 0 -1.440160 0.001696 0.304614 3 1 0 -1.359704 -2.128178 0.217090 4 1 0 -0.896982 -1.274314 -1.310930 5 6 0 -1.070468 1.208372 -0.253483 6 1 0 -1.803815 0.001452 1.317284 7 1 0 -1.355910 2.130043 0.218763 8 1 0 -0.891707 1.275625 -1.309184 9 6 0 1.066755 -1.209001 0.253966 10 6 0 1.440025 -0.000412 -0.304695 11 1 0 1.356069 -2.130175 -0.217021 12 1 0 0.894560 -1.275427 1.310958 13 6 0 1.072470 1.206877 0.253484 14 1 0 1.803015 -0.001550 -1.317607 15 1 0 1.359306 2.128034 -0.218960 16 1 0 0.895044 1.274444 1.309398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5621191 3.6668456 2.3313257 ********************************************************************** 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 -- -11.17063 -11.16981 -11.16976 -11.16918 -11.15287 Alpha occ. eigenvalues -- -11.15285 -1.08965 -1.03941 -0.94016 -0.87939 Alpha occ. eigenvalues -- -0.75815 -0.74721 -0.65314 -0.63687 -0.60336 Alpha occ. eigenvalues -- -0.57879 -0.52960 -0.51239 -0.50423 -0.49625 Alpha occ. eigenvalues -- -0.47976 -0.30257 -0.30086 Alpha virt. eigenvalues -- 0.15843 0.16875 0.28180 0.28803 0.31313 Alpha virt. eigenvalues -- 0.31983 0.32722 0.32984 0.37700 0.38174 Alpha virt. eigenvalues -- 0.38742 0.38751 0.41748 0.53943 0.53997 Alpha virt. eigenvalues -- 0.58230 0.58622 0.87541 0.88079 0.88586 Alpha virt. eigenvalues -- 0.93210 0.98199 0.99637 1.06238 1.07160 Alpha virt. eigenvalues -- 1.07221 1.08360 1.11668 1.13228 1.18339 Alpha virt. eigenvalues -- 1.24322 1.30009 1.30322 1.31634 1.33875 Alpha virt. eigenvalues -- 1.34738 1.38114 1.40397 1.41096 1.43300 Alpha virt. eigenvalues -- 1.46198 1.51034 1.60786 1.64819 1.65609 Alpha virt. eigenvalues -- 1.75802 1.86422 1.97285 2.23432 2.26221 Alpha virt. eigenvalues -- 2.66325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304508 0.438885 0.389580 0.396918 -0.106065 -0.040836 2 C 0.438885 5.272975 -0.046027 -0.051639 0.443668 0.405903 3 H 0.389580 -0.046027 0.471192 -0.023650 0.003074 -0.002142 4 H 0.396918 -0.051639 -0.023650 0.470085 0.000601 0.002194 5 C -0.106065 0.443668 0.003074 0.000601 5.304663 -0.040985 6 H -0.040836 0.405903 -0.002142 0.002194 -0.040985 0.464251 7 H 0.003061 -0.046168 -0.000058 -0.000016 0.389814 -0.002141 8 H 0.000572 -0.051680 -0.000016 0.001813 0.397297 0.002198 9 C 0.099768 -0.036676 -0.006768 -0.012016 -0.016870 0.000142 10 C -0.036673 -0.038563 0.000520 -0.003730 -0.036213 0.000026 11 H -0.006779 0.000520 -0.000044 -0.000244 0.000125 -0.000008 12 H -0.012026 -0.003728 -0.000243 0.000528 0.000326 0.000265 13 C -0.016864 -0.036160 0.000125 0.000324 0.093031 0.000123 14 H 0.000140 0.000026 -0.000007 0.000266 0.000125 0.000003 15 H 0.000123 0.000510 0.000000 -0.000005 -0.006435 -0.000007 16 H 0.000322 -0.003786 -0.000005 0.000002 -0.011791 0.000267 7 8 9 10 11 12 1 C 0.003061 0.000572 0.099768 -0.036673 -0.006779 -0.012026 2 C -0.046168 -0.051680 -0.036676 -0.038563 0.000520 -0.003728 3 H -0.000058 -0.000016 -0.006768 0.000520 -0.000044 -0.000243 4 H -0.000016 0.001813 -0.012016 -0.003730 -0.000244 0.000528 5 C 0.389814 0.397297 -0.016870 -0.036213 0.000125 0.000326 6 H -0.002141 0.002198 0.000142 0.000026 -0.000008 0.000265 7 H 0.470724 -0.023601 0.000123 0.000511 0.000000 -0.000005 8 H -0.023601 0.469434 0.000323 -0.003803 -0.000005 0.000002 9 C 0.000123 0.000323 5.304501 0.438907 0.389585 0.396912 10 C 0.000511 -0.003803 0.438907 5.273015 -0.046023 -0.051624 11 H 0.000000 -0.000005 0.389585 -0.046023 0.471138 -0.023633 12 H -0.000005 0.000002 0.396912 -0.051624 -0.023633 0.470036 13 C -0.006430 -0.011838 -0.106075 0.443653 0.003072 0.000607 14 H -0.000007 0.000268 -0.040871 0.405903 -0.002139 0.002194 15 H -0.000052 -0.000252 0.003063 -0.046178 -0.000058 -0.000017 16 H -0.000251 0.000526 0.000562 -0.051693 -0.000016 0.001814 13 14 15 16 1 C -0.016864 0.000140 0.000123 0.000322 2 C -0.036160 0.000026 0.000510 -0.003786 3 H 0.000125 -0.000007 0.000000 -0.000005 4 H 0.000324 0.000266 -0.000005 0.000002 5 C 0.093031 0.000125 -0.006435 -0.011791 6 H 0.000123 0.000003 -0.000007 0.000267 7 H -0.006430 -0.000007 -0.000052 -0.000251 8 H -0.011838 0.000268 -0.000252 0.000526 9 C -0.106075 -0.040871 0.003063 0.000562 10 C 0.443653 0.405903 -0.046178 -0.051693 11 H 0.003072 -0.002139 -0.000058 -0.000016 12 H 0.000607 0.002194 -0.000017 0.001814 13 C 5.304684 -0.040963 0.389808 0.397289 14 H -0.040963 0.464277 -0.002144 0.002198 15 H 0.389808 -0.002144 0.470773 -0.023610 16 H 0.397289 0.002198 -0.023610 0.469442 Mulliken atomic charges: 1 1 C -0.414633 2 C -0.248060 3 H 0.214470 4 H 0.218569 5 C -0.414365 6 H 0.210746 7 H 0.214497 8 H 0.218762 9 C -0.414611 10 C -0.248034 11 H 0.214508 12 H 0.218592 13 C -0.414384 14 H 0.210730 15 H 0.214481 16 H 0.218732 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018406 2 C -0.037314 5 C 0.018895 9 C 0.018489 10 C -0.037304 13 C 0.018829 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.4236 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9792 YY= -35.6222 ZZ= -36.6110 XY= 0.0079 XZ= -1.9066 YZ= 0.0021 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2417 YY= 3.1153 ZZ= 2.1265 XY= 0.0079 XZ= -1.9066 YZ= 0.0021 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= 0.0638 ZZZ= -0.0001 XYY= 0.0002 XXY= -0.0696 XXZ= 0.0051 XZZ= 0.0020 YZZ= 0.0073 YYZ= -0.0006 XYZ= -0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.5718 YYYY= -307.7531 ZZZZ= -87.0860 XXXY= 0.0564 XXXZ= -13.5627 YYYX= 0.0174 YYYZ= 0.0111 ZZZX= -2.5971 ZZZY= 0.0052 XXYY= -116.3585 XXZZ= -78.7057 YYZZ= -68.7620 XXYZ= 0.0104 YYXZ= -4.1292 ZZXY= 0.0062 N-N= 2.277559857676D+02 E-N=-9.937854538676D+02 KE= 2.311167766880D+02 1|1|UNPC-CHWS-LAP87|FOpt|RHF|3-21G|C6H10|NY210|23-Oct-2012|0||# opt=mo dredundant hf/3-21g geom=connectivity||chair_guess_freezeoptimisation| |0,1|C,2.0856430206,2.5969530244,0.6403214957|C,2.8571651117,2.0120741 826,-0.347011991|H,2.0019070011,2.1290011642,1.6037205772|H,1.93668127 79,3.6595613167,0.6387484712|C,2.9759653732,2.5659217746,-1.60532451|H ,3.16140649,0.9888059664,-0.2124569159|H,3.5645547962,2.0735009518,-2. 3570259976|H,2.8696218086,3.6256745155,-1.734159944|C,0.0838423354,2.1 549606695,-0.1439354707|C,0.2000395351,2.7094577432,-1.4053445184|H,-0 .5082048014,2.6462356672,0.6058786102|H,0.1843442496,1.0941085208,-0.0 182853007|C,0.967139045,2.1250128928,-2.3923555502|H,-0.1040843117,3.7 329643557,-1.5383702486|H,1.0550768142,2.5943291076,-3.3546536019|H,1. 1218221146,1.0633800671,-2.3893687953||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.6152561|RMSD=4.297e-009|RMSF=3.249e-003|Dipole=0.0001272,0 .0000031,-0.0003037|Quadrupole=-3.1420147,1.6629281,1.4790865,-1.16274 01,-2.1373365,-0.4495865|PG=C01 [X(C6H10)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 14:52:43 2012.