Entering Link 1 = C:\G09W\l1.exe PID= 5564. 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 28-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\wx610\Desktop\molecule 3\CHAIR_BOAT\g\CHAIR_TS_GUESS_631G_ G_TSONCENOEIGEN.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Chair TS Guess 6-31G g ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 2.10492 2.63508 0.78212 C 2.6712 1.98662 -0.30733 H 1.9844 2.14092 1.72602 H 1.77059 3.65313 0.70986 C 2.85568 2.56782 -1.55482 H 2.98778 0.96701 -0.17628 H 3.29874 2.02317 -2.36521 H 2.55886 3.58251 -1.74383 C 0.20425 2.13887 -0.1971 C 0.39431 2.7386 -1.43495 H -0.22395 2.67759 0.62516 H 0.48164 1.11524 -0.02778 C 0.94229 2.09867 -2.53871 H 0.09755 3.76649 -1.54613 H 1.06812 2.60721 -3.47425 H 1.25655 1.07303 -2.48637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.1949 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.8022 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.3345 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3666 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0756 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.4741 calculate D2E/DX2 analytically ! ! R11 R(2,10) 2.6498 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.3731 calculate D2E/DX2 analytically ! ! R13 R(2,13) 2.825 calculate D2E/DX2 analytically ! ! R14 R(2,16) 2.7539 calculate D2E/DX2 analytically ! ! R15 R(3,9) 2.6206 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.3599 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.7075 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.4702 calculate D2E/DX2 analytically ! ! R21 R(5,13) 2.2021 calculate D2E/DX2 analytically ! ! R22 R(5,15) 2.6232 calculate D2E/DX2 analytically ! ! R23 R(5,16) 2.3789 calculate D2E/DX2 analytically ! ! R24 R(7,13) 2.364 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.3437 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3339 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R30 R(10,13) 1.3885 calculate D2E/DX2 analytically ! ! R31 R(10,14) 1.0756 calculate D2E/DX2 analytically ! ! R32 R(13,15) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4197 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 111.2589 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 130.1591 calculate D2E/DX2 analytically ! ! A6 A(3,1,11) 87.4468 calculate D2E/DX2 analytically ! ! A7 A(3,1,12) 85.8822 calculate D2E/DX2 analytically ! ! A8 A(4,1,11) 70.5899 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 111.8519 calculate D2E/DX2 analytically ! ! A10 A(10,1,11) 48.4833 calculate D2E/DX2 analytically ! ! A11 A(10,1,12) 48.2602 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 45.9284 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 124.3054 calculate D2E/DX2 analytically ! ! A14 A(1,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A15 A(1,2,13) 110.5859 calculate D2E/DX2 analytically ! ! A16 A(1,2,16) 124.4886 calculate D2E/DX2 analytically ! ! A17 A(5,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(5,2,9) 98.4383 calculate D2E/DX2 analytically ! ! A19 A(5,2,12) 112.4644 calculate D2E/DX2 analytically ! ! A20 A(6,2,9) 110.2656 calculate D2E/DX2 analytically ! ! A21 A(6,2,10) 125.0128 calculate D2E/DX2 analytically ! ! A22 A(6,2,12) 84.787 calculate D2E/DX2 analytically ! ! A23 A(6,2,13) 108.2977 calculate D2E/DX2 analytically ! ! A24 A(6,2,16) 86.1657 calculate D2E/DX2 analytically ! ! A25 A(9,2,13) 54.7265 calculate D2E/DX2 analytically ! ! A26 A(9,2,16) 62.8364 calculate D2E/DX2 analytically ! ! A27 A(10,2,12) 50.321 calculate D2E/DX2 analytically ! ! A28 A(10,2,16) 46.8448 calculate D2E/DX2 analytically ! ! A29 A(12,2,13) 62.8027 calculate D2E/DX2 analytically ! ! A30 A(12,2,16) 59.8306 calculate D2E/DX2 analytically ! ! A31 A(2,5,7) 121.4197 calculate D2E/DX2 analytically ! ! A32 A(2,5,8) 121.1212 calculate D2E/DX2 analytically ! ! A33 A(2,5,15) 124.969 calculate D2E/DX2 analytically ! ! A34 A(7,5,8) 117.4591 calculate D2E/DX2 analytically ! ! A35 A(7,5,10) 118.9166 calculate D2E/DX2 analytically ! ! A36 A(7,5,15) 74.7036 calculate D2E/DX2 analytically ! ! A37 A(7,5,16) 70.2838 calculate D2E/DX2 analytically ! ! A38 A(8,5,15) 70.6525 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 109.8135 calculate D2E/DX2 analytically ! ! A40 A(10,5,15) 49.8688 calculate D2E/DX2 analytically ! ! A41 A(10,5,16) 52.6014 calculate D2E/DX2 analytically ! ! A42 A(15,5,16) 42.6794 calculate D2E/DX2 analytically ! ! A43 A(2,9,3) 49.8646 calculate D2E/DX2 analytically ! ! A44 A(2,9,4) 52.7559 calculate D2E/DX2 analytically ! ! A45 A(2,9,11) 117.5989 calculate D2E/DX2 analytically ! ! A46 A(3,9,4) 42.826 calculate D2E/DX2 analytically ! ! A47 A(3,9,10) 124.1174 calculate D2E/DX2 analytically ! ! A48 A(3,9,11) 73.0291 calculate D2E/DX2 analytically ! ! A49 A(3,9,12) 73.1178 calculate D2E/DX2 analytically ! ! A50 A(4,9,11) 69.3869 calculate D2E/DX2 analytically ! ! A51 A(4,9,12) 112.3068 calculate D2E/DX2 analytically ! ! A52 A(10,9,11) 121.4197 calculate D2E/DX2 analytically ! ! A53 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A54 A(11,9,12) 117.4591 calculate D2E/DX2 analytically ! ! A55 A(1,10,5) 55.0802 calculate D2E/DX2 analytically ! ! A56 A(1,10,8) 63.4988 calculate D2E/DX2 analytically ! ! A57 A(1,10,13) 111.7766 calculate D2E/DX2 analytically ! ! A58 A(1,10,14) 106.5891 calculate D2E/DX2 analytically ! ! A59 A(2,10,4) 47.3096 calculate D2E/DX2 analytically ! ! A60 A(2,10,8) 50.5557 calculate D2E/DX2 analytically ! ! A61 A(2,10,14) 123.5219 calculate D2E/DX2 analytically ! ! A62 A(4,10,5) 63.5957 calculate D2E/DX2 analytically ! ! A63 A(4,10,8) 60.877 calculate D2E/DX2 analytically ! ! A64 A(4,10,13) 125.7862 calculate D2E/DX2 analytically ! ! A65 A(4,10,14) 84.2229 calculate D2E/DX2 analytically ! ! A66 A(5,10,9) 98.615 calculate D2E/DX2 analytically ! ! A67 A(5,10,14) 109.6311 calculate D2E/DX2 analytically ! ! A68 A(8,10,9) 113.5427 calculate D2E/DX2 analytically ! ! A69 A(8,10,14) 84.0931 calculate D2E/DX2 analytically ! ! A70 A(9,10,13) 124.3054 calculate D2E/DX2 analytically ! ! A71 A(9,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A72 A(13,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A73 A(2,13,7) 47.989 calculate D2E/DX2 analytically ! ! A74 A(2,13,8) 48.1099 calculate D2E/DX2 analytically ! ! A75 A(2,13,15) 129.5057 calculate D2E/DX2 analytically ! ! A76 A(7,13,8) 45.9627 calculate D2E/DX2 analytically ! ! A77 A(7,13,10) 110.4719 calculate D2E/DX2 analytically ! ! A78 A(7,13,15) 87.8338 calculate D2E/DX2 analytically ! ! A79 A(7,13,16) 70.9888 calculate D2E/DX2 analytically ! ! A80 A(8,13,15) 85.0856 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 112.8233 calculate D2E/DX2 analytically ! ! A82 A(10,13,15) 121.4197 calculate D2E/DX2 analytically ! ! A83 A(10,13,16) 121.1212 calculate D2E/DX2 analytically ! ! A84 A(15,13,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 125.2902 calculate D2E/DX2 analytically ! ! D4 D(3,1,2,16) 105.7343 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(4,1,2,13) -54.7098 calculate D2E/DX2 analytically ! ! D8 D(4,1,2,16) -74.2658 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,5) 79.5339 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,6) -100.4661 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,13) 24.8241 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,16) 5.2682 calculate D2E/DX2 analytically ! ! D13 D(3,1,10,5) -141.7351 calculate D2E/DX2 analytically ! ! D14 D(3,1,10,8) -169.9946 calculate D2E/DX2 analytically ! ! D15 D(3,1,10,13) -114.3367 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,14) 115.5821 calculate D2E/DX2 analytically ! ! D17 D(11,1,10,5) -176.1618 calculate D2E/DX2 analytically ! ! D18 D(11,1,10,8) 155.5787 calculate D2E/DX2 analytically ! ! D19 D(11,1,10,13) -148.7634 calculate D2E/DX2 analytically ! ! D20 D(11,1,10,14) 81.1554 calculate D2E/DX2 analytically ! ! D21 D(12,1,10,5) -113.2336 calculate D2E/DX2 analytically ! ! D22 D(12,1,10,8) -141.4932 calculate D2E/DX2 analytically ! ! D23 D(12,1,10,13) -85.8353 calculate D2E/DX2 analytically ! ! D24 D(12,1,10,14) 144.0835 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,8) 0.0 calculate D2E/DX2 analytically ! ! D27 D(1,2,5,15) -87.1342 calculate D2E/DX2 analytically ! ! D28 D(6,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,2,5,8) -180.0 calculate D2E/DX2 analytically ! ! D30 D(6,2,5,15) 92.8658 calculate D2E/DX2 analytically ! ! D31 D(9,2,5,7) -118.3202 calculate D2E/DX2 analytically ! ! D32 D(9,2,5,8) 61.6798 calculate D2E/DX2 analytically ! ! D33 D(9,2,5,15) -25.4544 calculate D2E/DX2 analytically ! ! D34 D(12,2,5,7) -96.1565 calculate D2E/DX2 analytically ! ! D35 D(12,2,5,8) 83.8435 calculate D2E/DX2 analytically ! ! D36 D(12,2,5,15) -3.2908 calculate D2E/DX2 analytically ! ! D37 D(5,2,9,3) -151.2973 calculate D2E/DX2 analytically ! ! D38 D(5,2,9,4) -95.6357 calculate D2E/DX2 analytically ! ! D39 D(5,2,9,11) -121.9388 calculate D2E/DX2 analytically ! ! D40 D(6,2,9,3) 84.7736 calculate D2E/DX2 analytically ! ! D41 D(6,2,9,4) 140.4352 calculate D2E/DX2 analytically ! ! D42 D(6,2,9,11) 114.1321 calculate D2E/DX2 analytically ! ! D43 D(13,2,9,3) -176.6713 calculate D2E/DX2 analytically ! ! D44 D(13,2,9,4) -121.0097 calculate D2E/DX2 analytically ! ! D45 D(13,2,9,11) -147.3128 calculate D2E/DX2 analytically ! ! D46 D(16,2,9,3) 159.1342 calculate D2E/DX2 analytically ! ! D47 D(16,2,9,4) -145.2042 calculate D2E/DX2 analytically ! ! D48 D(16,2,9,11) -171.5073 calculate D2E/DX2 analytically ! ! D49 D(6,2,10,4) 140.2864 calculate D2E/DX2 analytically ! ! D50 D(6,2,10,8) -135.3663 calculate D2E/DX2 analytically ! ! D51 D(6,2,10,14) 179.4504 calculate D2E/DX2 analytically ! ! D52 D(12,2,10,4) 96.7808 calculate D2E/DX2 analytically ! ! D53 D(12,2,10,8) -178.8719 calculate D2E/DX2 analytically ! ! D54 D(12,2,10,14) 135.9448 calculate D2E/DX2 analytically ! ! D55 D(16,2,10,4) -179.9545 calculate D2E/DX2 analytically ! ! D56 D(16,2,10,8) -95.6072 calculate D2E/DX2 analytically ! ! D57 D(16,2,10,14) -140.7905 calculate D2E/DX2 analytically ! ! D58 D(9,2,12,1) -60.5491 calculate D2E/DX2 analytically ! ! D59 D(1,2,13,7) 149.4748 calculate D2E/DX2 analytically ! ! D60 D(1,2,13,8) 86.1425 calculate D2E/DX2 analytically ! ! D61 D(1,2,13,15) 113.4349 calculate D2E/DX2 analytically ! ! D62 D(6,2,13,7) -80.0024 calculate D2E/DX2 analytically ! ! D63 D(6,2,13,8) -143.3346 calculate D2E/DX2 analytically ! ! D64 D(6,2,13,15) -116.0423 calculate D2E/DX2 analytically ! ! D65 D(9,2,13,7) 177.7017 calculate D2E/DX2 analytically ! ! D66 D(9,2,13,8) 114.3695 calculate D2E/DX2 analytically ! ! D67 D(9,2,13,15) 141.6618 calculate D2E/DX2 analytically ! ! D68 D(12,2,13,7) -153.8903 calculate D2E/DX2 analytically ! ! D69 D(12,2,13,8) 142.7774 calculate D2E/DX2 analytically ! ! D70 D(12,2,13,15) 170.0697 calculate D2E/DX2 analytically ! ! D71 D(1,4,9,10) -116.7688 calculate D2E/DX2 analytically ! ! D72 D(7,5,10,1) 147.2675 calculate D2E/DX2 analytically ! ! D73 D(7,5,10,4) 171.4407 calculate D2E/DX2 analytically ! ! D74 D(7,5,10,9) 120.4431 calculate D2E/DX2 analytically ! ! D75 D(7,5,10,14) -115.8019 calculate D2E/DX2 analytically ! ! D76 D(15,5,10,1) 177.9646 calculate D2E/DX2 analytically ! ! D77 D(15,5,10,4) -157.8622 calculate D2E/DX2 analytically ! ! D78 D(15,5,10,9) 151.1402 calculate D2E/DX2 analytically ! ! D79 D(15,5,10,14) -85.1048 calculate D2E/DX2 analytically ! ! D80 D(16,5,10,1) 122.4256 calculate D2E/DX2 analytically ! ! D81 D(16,5,10,4) 146.5987 calculate D2E/DX2 analytically ! ! D82 D(16,5,10,9) 95.6011 calculate D2E/DX2 analytically ! ! D83 D(16,5,10,14) -140.6438 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,2) -115.9811 calculate D2E/DX2 analytically ! ! D85 D(5,8,10,13) -62.5018 calculate D2E/DX2 analytically ! ! D86 D(3,9,10,5) 27.6263 calculate D2E/DX2 analytically ! ! D87 D(3,9,10,8) 5.8834 calculate D2E/DX2 analytically ! ! D88 D(3,9,10,13) 89.9588 calculate D2E/DX2 analytically ! ! D89 D(3,9,10,14) -90.0412 calculate D2E/DX2 analytically ! ! D90 D(11,9,10,5) 117.6675 calculate D2E/DX2 analytically ! ! D91 D(11,9,10,8) 95.9246 calculate D2E/DX2 analytically ! ! D92 D(11,9,10,13) -180.0 calculate D2E/DX2 analytically ! ! D93 D(11,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D94 D(12,9,10,5) -62.3325 calculate D2E/DX2 analytically ! ! D95 D(12,9,10,8) -84.0754 calculate D2E/DX2 analytically ! ! D96 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D97 D(12,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D98 D(1,10,13,7) -23.5555 calculate D2E/DX2 analytically ! ! D99 D(1,10,13,15) -123.9705 calculate D2E/DX2 analytically ! ! D100 D(1,10,13,16) 56.0295 calculate D2E/DX2 analytically ! ! D101 D(4,10,13,7) -3.5003 calculate D2E/DX2 analytically ! ! D102 D(4,10,13,15) -103.9153 calculate D2E/DX2 analytically ! ! D103 D(4,10,13,16) 76.0847 calculate D2E/DX2 analytically ! ! D104 D(9,10,13,7) -79.585 calculate D2E/DX2 analytically ! ! D105 D(9,10,13,15) 180.0 calculate D2E/DX2 analytically ! ! D106 D(9,10,13,16) 0.0 calculate D2E/DX2 analytically ! ! D107 D(14,10,13,7) 100.415 calculate D2E/DX2 analytically ! ! D108 D(14,10,13,15) 0.0 calculate D2E/DX2 analytically ! ! D109 D(14,10,13,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.104918 2.635077 0.782118 2 6 0 2.671199 1.986619 -0.307330 3 1 0 1.984400 2.140917 1.726019 4 1 0 1.770587 3.653135 0.709856 5 6 0 2.855681 2.567816 -1.554824 6 1 0 2.987782 0.967006 -0.176279 7 1 0 3.298743 2.023166 -2.365207 8 1 0 2.558856 3.582514 -1.743833 9 6 0 0.204246 2.138871 -0.197101 10 6 0 0.394315 2.738595 -1.434951 11 1 0 -0.223947 2.677586 0.625155 12 1 0 0.481637 1.115238 -0.027780 13 6 0 0.942286 2.098671 -2.538713 14 1 0 0.097546 3.766494 -1.546135 15 1 0 1.068123 2.607208 -3.474246 16 1 0 1.256548 1.073029 -2.486372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 1.072226 2.151745 0.000000 4 H 1.073983 2.150126 1.834422 0.000000 5 C 2.455497 1.388549 3.421302 2.735712 0.000000 6 H 2.116704 1.075644 2.450220 3.079300 2.116704 7 H 3.421302 2.151745 4.298778 3.801062 1.072226 8 H 2.735712 2.150126 3.801062 2.578166 1.073983 9 C 2.194913 2.474104 2.620561 2.359871 3.009571 10 C 2.802190 2.649755 3.588498 2.707527 2.470194 11 H 2.334535 3.119108 2.525214 2.221943 3.774714 12 H 2.366619 2.373107 2.527078 2.940479 3.174576 13 C 3.559123 2.825025 4.390412 3.695354 2.202093 14 H 3.275729 3.365454 4.112141 2.810944 3.007360 15 H 4.380908 3.603380 5.300919 4.369683 2.623184 16 H 3.720585 2.753926 4.406176 4.139692 2.378949 6 7 8 9 10 6 H 0.000000 7 H 2.450220 0.000000 8 H 3.079300 1.834422 0.000000 9 C 3.020228 3.780209 3.165545 0.000000 10 C 3.383616 3.132558 2.343682 1.388549 0.000000 11 H 3.726068 4.666891 3.764969 1.072226 2.151745 12 H 2.514913 3.771469 3.653372 1.073983 2.150126 13 C 3.323524 2.364041 2.333864 2.455497 1.388549 14 H 4.250541 3.736005 2.476081 2.116704 1.075644 15 H 4.153546 2.558660 2.483513 3.421302 2.151745 16 H 2.888762 2.255659 2.923163 2.735712 2.150126 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 C 3.421302 2.735712 0.000000 14 H 2.450220 3.079300 2.116704 0.000000 15 H 4.298778 3.801062 1.072226 2.450220 0.000000 16 H 3.801062 2.578166 1.073983 3.079300 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753714 -0.088378 -0.266483 2 6 0 -0.947155 0.875051 0.324562 3 1 0 -2.586622 -0.516843 0.255389 4 1 0 -1.565468 -0.432684 -1.266211 5 6 0 0.144516 1.468989 -0.294760 6 1 0 -1.183566 1.181429 1.328182 7 1 0 0.736561 2.209600 0.205884 8 1 0 0.427591 1.202484 -1.295901 9 6 0 -0.144243 -1.465098 0.309615 10 6 0 0.936374 -0.870604 -0.328281 11 1 0 -0.752782 -2.195901 -0.185638 12 1 0 -0.401856 -1.208896 1.320277 13 6 0 1.762956 0.080563 0.254909 14 1 0 1.147017 -1.166353 -1.340789 15 1 0 2.586103 0.510048 -0.281410 16 1 0 1.600621 0.413981 1.262838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9342448 3.7030161 2.4620465 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 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= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757699. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.506352343 A.U. after 14 cycles Convg = 0.5969D-08 -V/T = 2.0085 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463099. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.34D-01 1.94D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 2.74D-02 5.55D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-04 2.09D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 2.27D-07 8.43D-05. 13 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.69D-10 1.74D-06. Inverted reduced A of dimension 193 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18895 -10.18862 -10.17186 -10.17091 -10.16969 Alpha occ. eigenvalues -- -10.16918 -0.81048 -0.75218 -0.69704 -0.63606 Alpha occ. eigenvalues -- -0.55599 -0.55331 -0.47513 -0.46432 -0.44360 Alpha occ. eigenvalues -- -0.41352 -0.38204 -0.36903 -0.35580 -0.35421 Alpha occ. eigenvalues -- -0.33967 -0.22137 -0.19134 Alpha virt. eigenvalues -- -0.01329 0.04765 0.09223 0.10651 0.10941 Alpha virt. eigenvalues -- 0.12128 0.16081 0.16284 0.18132 0.19234 Alpha virt. eigenvalues -- 0.20321 0.20826 0.23599 0.30703 0.33361 Alpha virt. eigenvalues -- 0.36755 0.38731 0.50126 0.50241 0.52564 Alpha virt. eigenvalues -- 0.53177 0.56497 0.57053 0.60040 0.62142 Alpha virt. eigenvalues -- 0.64285 0.65474 0.68961 0.74164 0.74505 Alpha virt. eigenvalues -- 0.75919 0.83320 0.85992 0.86125 0.87923 Alpha virt. eigenvalues -- 0.88163 0.89306 0.91782 0.95313 0.95615 Alpha virt. eigenvalues -- 0.95769 0.99988 1.07255 1.12525 1.13338 Alpha virt. eigenvalues -- 1.15376 1.19077 1.25716 1.28347 1.38508 Alpha virt. eigenvalues -- 1.43625 1.45771 1.52138 1.61084 1.66043 Alpha virt. eigenvalues -- 1.71727 1.77508 1.80958 1.84370 1.92346 Alpha virt. eigenvalues -- 1.97791 2.00694 2.01527 2.04186 2.05253 Alpha virt. eigenvalues -- 2.14889 2.16473 2.22244 2.23734 2.28339 Alpha virt. eigenvalues -- 2.32835 2.37207 2.38045 2.48173 2.49869 Alpha virt. eigenvalues -- 2.57807 2.58738 2.79698 2.82064 2.92676 Alpha virt. eigenvalues -- 2.94649 4.21805 4.25553 4.27422 4.38127 Alpha virt. eigenvalues -- 4.45130 4.47801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119134 0.568579 0.365918 0.375332 -0.037437 -0.055670 2 C 0.568579 4.763700 -0.026771 -0.033707 0.599836 0.375938 3 H 0.365918 -0.026771 0.554338 -0.041767 0.004849 -0.006499 4 H 0.375332 -0.033707 -0.041767 0.555328 -0.009701 0.005692 5 C -0.037437 0.599836 0.004849 -0.009701 5.166610 -0.054171 6 H -0.055670 0.375938 -0.006499 0.005692 -0.054171 0.615577 7 H 0.004933 -0.027834 -0.000192 0.000018 0.365636 -0.006395 8 H -0.008725 -0.036436 0.000020 0.005454 0.378475 0.005742 9 C 0.066015 -0.063031 -0.001926 -0.011669 -0.045069 -0.000827 10 C -0.032454 -0.051847 0.001388 -0.003411 -0.063127 0.000340 11 H -0.003153 -0.001265 -0.001083 -0.003424 0.001227 -0.000001 12 H -0.017871 -0.002221 -0.001077 0.001866 -0.000810 0.002306 13 C -0.009847 -0.031222 0.000009 0.000267 0.063230 0.000332 14 H 0.000257 0.000385 0.000004 0.001052 -0.000927 -0.000014 15 H 0.000014 0.001350 0.000001 -0.000003 -0.002200 -0.000001 16 H 0.000275 -0.002957 -0.000002 0.000055 -0.010129 0.000831 7 8 9 10 11 12 1 C 0.004933 -0.008725 0.066015 -0.032454 -0.003153 -0.017871 2 C -0.027834 -0.036436 -0.063031 -0.051847 -0.001265 -0.002221 3 H -0.000192 0.000020 -0.001926 0.001388 -0.001083 -0.001077 4 H 0.000018 0.005454 -0.011669 -0.003411 -0.003424 0.001866 5 C 0.365636 0.378475 -0.045069 -0.063127 0.001227 -0.000810 6 H -0.006395 0.005742 -0.000827 0.000340 -0.000001 0.002306 7 H 0.564226 -0.041027 0.001186 -0.001125 -0.000016 -0.000099 8 H -0.041027 0.568573 -0.000906 -0.003193 -0.000109 0.000413 9 C 0.001186 -0.000906 5.166631 0.598295 0.365954 0.377647 10 C -0.001125 -0.003193 0.598295 4.766361 -0.028065 -0.036110 11 H -0.000016 -0.000109 0.365954 -0.028065 0.564081 -0.040762 12 H -0.000099 0.000413 0.377647 -0.036110 -0.040762 0.566088 13 C -0.002113 -0.019280 -0.037119 0.570937 0.004930 -0.008745 14 H 0.000010 0.002382 -0.054495 0.375858 -0.006379 0.005729 15 H -0.000974 -0.001199 0.004854 -0.026962 -0.000193 0.000019 16 H -0.003033 0.001774 -0.009682 -0.033634 0.000017 0.005465 13 14 15 16 1 C -0.009847 0.000257 0.000014 0.000275 2 C -0.031222 0.000385 0.001350 -0.002957 3 H 0.000009 0.000004 0.000001 -0.000002 4 H 0.000267 0.001052 -0.000003 0.000055 5 C 0.063230 -0.000927 -0.002200 -0.010129 6 H 0.000332 -0.000014 -0.000001 0.000831 7 H -0.002113 0.000010 -0.000974 -0.003033 8 H -0.019280 0.002382 -0.001199 0.001774 9 C -0.037119 -0.054495 0.004854 -0.009682 10 C 0.570937 0.375858 -0.026962 -0.033634 11 H 0.004930 -0.006379 -0.000193 0.000017 12 H -0.008745 0.005729 0.000019 0.005465 13 C 5.117897 -0.055749 0.366233 0.374901 14 H -0.055749 0.615377 -0.006492 0.005690 15 H 0.366233 -0.006492 0.554433 -0.041622 16 H 0.374901 0.005690 -0.041622 0.553720 Mulliken atomic charges: 1 1 C -0.335302 2 C -0.032499 3 H 0.152789 4 H 0.158619 5 C -0.356292 6 H 0.116820 7 H 0.146798 8 H 0.148042 9 C -0.355856 10 C -0.033251 11 H 0.148242 12 H 0.148165 13 C -0.334660 14 H 0.117314 15 H 0.152741 16 H 0.158332 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023894 2 C 0.084321 5 C -0.061452 9 C -0.059450 10 C 0.084062 13 C -0.023588 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.660102 2 C -0.592415 3 H 0.522672 4 H 0.310974 5 C -0.741554 6 H 0.411247 7 H 0.452990 8 H 0.293969 9 C -0.738596 10 C -0.592297 11 H 0.448949 12 H 0.299878 13 C -0.660208 14 H 0.407241 15 H 0.520958 16 H 0.316292 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.173543 2 C -0.181168 3 H 0.000000 4 H 0.000000 5 C 0.005406 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.010232 10 C -0.185056 11 H 0.000000 12 H 0.000000 13 C 0.177043 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.1584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0067 Y= -0.0217 Z= 0.0074 Tot= 0.0239 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5719 YY= -41.1403 ZZ= -36.1890 XY= 4.4297 XZ= -1.5631 YZ= 2.3235 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7285 YY= -2.8399 ZZ= 2.1114 XY= 4.4297 XZ= -1.5631 YZ= 2.3235 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1088 YYY= 0.0578 ZZZ= 0.0742 XYY= -0.0918 XXY= 0.0329 XXZ= 0.0565 XZZ= 0.0984 YZZ= -0.0781 YYZ= 0.1079 XYZ= -0.0744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.5775 YYYY= -310.7644 ZZZZ= -95.2012 XXXY= 18.6574 XXXZ= -10.9639 YYYX= 16.0672 YYYZ= 11.0892 ZZZX= -2.4097 ZZZY= 4.2366 XXYY= -117.4259 XXZZ= -79.4086 YYZZ= -65.9894 XXYZ= 2.7548 YYXZ= -1.4770 ZZXY= 1.8847 N-N= 2.314286759066D+02 E-N=-1.005153706417D+03 KE= 2.325390849003D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.661 4.104 123.002 4.740 -1.174 82.100 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013863163 -0.010727083 -0.028260694 2 6 0.051112581 0.019663233 0.006479226 3 1 0.000837793 -0.002888487 0.009450299 4 1 0.010950509 0.010680220 0.004945057 5 6 -0.005629421 -0.011132245 0.001863427 6 1 0.002079783 -0.009853058 0.001358688 7 1 0.014387242 0.000272470 -0.003546699 8 1 0.014942426 0.009660516 0.002105775 9 6 0.006268052 0.012001938 -0.001114378 10 6 -0.052445945 -0.020164811 -0.008518223 11 1 -0.015245379 -0.000535695 0.003274070 12 1 -0.013404901 -0.009371936 -0.001844717 13 6 0.013042212 0.009593426 0.028947881 14 1 -0.001901488 0.009977358 -0.001150875 15 1 -0.000716481 0.003109819 -0.009319322 16 1 -0.010413819 -0.010285665 -0.004669514 ------------------------------------------------------------------- Cartesian Forces: Max 0.052445945 RMS 0.014981397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010256341 RMS 0.002725869 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01174 0.00195 0.00258 0.00491 0.00593 Eigenvalues --- 0.00642 0.00701 0.00805 0.00823 0.00904 Eigenvalues --- 0.00911 0.00961 0.00973 0.01053 0.01095 Eigenvalues --- 0.01335 0.01409 0.01620 0.01819 0.02029 Eigenvalues --- 0.02641 0.02928 0.03094 0.03806 0.04892 Eigenvalues --- 0.05345 0.05428 0.06458 0.20131 0.22817 Eigenvalues --- 0.23089 0.25522 0.26133 0.27686 0.28184 Eigenvalues --- 0.28838 0.30831 0.30959 0.31554 0.32692 Eigenvalues --- 0.38165 0.38226 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.29183 -0.28921 0.24064 -0.23859 -0.17168 D25 D7 D100 D93 D28 1 -0.16791 0.14255 0.14250 -0.13636 -0.13159 RFO step: Lambda0=1.023507110D-05 Lambda=-2.82848938D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.01485752 RMS(Int)= 0.00029710 Iteration 2 RMS(Cart)= 0.00012926 RMS(Int)= 0.00022232 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 -0.00202 0.00000 -0.00322 -0.00263 2.62135 R2 2.02621 0.00736 0.00000 0.01153 0.01163 2.03784 R3 2.02953 0.00367 0.00000 0.00631 0.00648 2.03601 R4 4.14778 -0.00024 0.00000 -0.00636 -0.00626 4.14153 R5 5.29537 -0.00319 0.00000 -0.01521 -0.01530 5.28007 R6 4.41163 0.00752 0.00000 0.07015 0.07020 4.48183 R7 4.47226 0.00140 0.00000 0.01821 0.01813 4.49039 R8 2.62398 -0.00245 0.00000 -0.00184 -0.00202 2.62195 R9 2.03267 0.01011 0.00000 0.01141 0.01141 2.04408 R10 4.67538 0.00947 0.00000 0.09485 0.09469 4.77007 R11 5.00731 0.00896 0.00000 0.08770 0.08787 5.09518 R12 4.48452 0.00970 0.00000 0.11227 0.11229 4.59681 R13 5.33852 -0.00357 0.00000 -0.02213 -0.02230 5.31623 R14 5.20417 0.00024 0.00000 0.01003 0.01020 5.21436 R15 4.95214 0.00240 0.00000 -0.00594 -0.00617 4.94597 R16 4.45951 0.00326 0.00000 0.02922 0.02907 4.48858 R17 5.11648 0.00073 0.00000 0.01553 0.01574 5.13222 R18 2.02621 0.00417 0.00000 0.00765 0.00770 2.03391 R19 2.02953 0.00262 0.00000 0.00540 0.00519 2.03472 R20 4.66799 0.00950 0.00000 0.09394 0.09376 4.76176 R21 4.16135 -0.00008 0.00000 -0.01478 -0.01471 4.14665 R22 4.95710 0.00236 0.00000 -0.01353 -0.01379 4.94331 R23 4.49556 0.00327 0.00000 0.02407 0.02393 4.51949 R24 4.46739 0.00737 0.00000 0.06171 0.06180 4.52919 R25 4.42892 0.01026 0.00000 0.12022 0.12023 4.54915 R26 4.41036 0.00191 0.00000 0.02133 0.02123 4.43160 R27 2.62398 -0.00234 0.00000 -0.00315 -0.00334 2.62064 R28 2.02621 0.00401 0.00000 0.00749 0.00755 2.03376 R29 2.02953 0.00299 0.00000 0.00594 0.00571 2.03525 R30 2.62398 -0.00287 0.00000 -0.00299 -0.00225 2.62172 R31 2.03267 0.01017 0.00000 0.01147 0.01147 2.04415 R32 2.02621 0.00733 0.00000 0.01151 0.01163 2.03784 R33 2.02953 0.00372 0.00000 0.00636 0.00659 2.03612 A1 2.11917 -0.00119 0.00000 -0.00309 -0.00347 2.11570 A2 2.11396 0.00332 0.00000 0.00933 0.00823 2.12219 A3 1.94183 0.00494 0.00000 0.03999 0.03989 1.98173 A4 2.05005 -0.00213 0.00000 -0.00623 -0.00665 2.04340 A5 2.27170 -0.00101 0.00000 -0.00258 -0.00283 2.26888 A6 1.52624 -0.00148 0.00000 -0.00669 -0.00663 1.51961 A7 1.49893 -0.00113 0.00000 -0.00157 -0.00161 1.49732 A8 1.23203 0.00052 0.00000 0.02164 0.02140 1.25342 A9 1.95218 0.00161 0.00000 0.01726 0.01702 1.96920 A10 0.84619 0.00032 0.00000 -0.00013 -0.00044 0.84576 A11 0.84230 0.00053 0.00000 0.00078 0.00061 0.84291 A12 0.80160 0.00054 0.00000 -0.00534 -0.00553 0.79607 A13 2.16954 -0.00196 0.00000 -0.00784 -0.00830 2.16124 A14 2.05682 0.00152 0.00000 0.00525 0.00503 2.06185 A15 1.93009 -0.00474 0.00000 -0.03818 -0.03843 1.89166 A16 2.17274 -0.00406 0.00000 -0.04385 -0.04397 2.12877 A17 2.05682 0.00044 0.00000 0.00259 0.00254 2.05936 A18 1.71807 -0.00071 0.00000 -0.00364 -0.00368 1.71439 A19 1.96287 -0.00076 0.00000 -0.01143 -0.01142 1.95146 A20 1.92450 0.00044 0.00000 -0.00004 -0.00006 1.92444 A21 2.18188 -0.00009 0.00000 -0.00341 -0.00347 2.17841 A22 1.47981 0.00071 0.00000 0.00834 0.00822 1.48803 A23 1.89015 0.00068 0.00000 0.00564 0.00568 1.89583 A24 1.50388 -0.00020 0.00000 0.00339 0.00345 1.50733 A25 0.95516 -0.00183 0.00000 -0.00804 -0.00821 0.94695 A26 1.09670 -0.00107 0.00000 -0.01186 -0.01192 1.08478 A27 0.87827 -0.00164 0.00000 -0.01948 -0.01923 0.85903 A28 0.81760 0.00023 0.00000 -0.00481 -0.00504 0.81256 A29 1.09611 -0.00179 0.00000 -0.01317 -0.01324 1.08287 A30 1.04424 -0.00151 0.00000 -0.01613 -0.01611 1.02813 A31 2.11917 -0.00021 0.00000 0.00136 0.00089 2.12006 A32 2.11396 0.00056 0.00000 -0.00229 -0.00269 2.11128 A33 2.18112 0.00052 0.00000 0.00018 0.00019 2.18131 A34 2.05005 -0.00035 0.00000 0.00093 0.00027 2.05032 A35 2.07549 0.00144 0.00000 0.02782 0.02770 2.10318 A36 1.30382 0.00193 0.00000 0.02904 0.02919 1.33301 A37 1.22668 0.00220 0.00000 0.03958 0.03947 1.26615 A38 1.23312 -0.00017 0.00000 0.01571 0.01576 1.24888 A39 1.91661 0.00104 0.00000 0.01677 0.01671 1.93332 A40 0.87037 -0.00056 0.00000 -0.00559 -0.00571 0.86467 A41 0.91807 -0.00037 0.00000 -0.01012 -0.01019 0.90788 A42 0.74490 0.00120 0.00000 0.00215 0.00208 0.74698 A43 0.87030 -0.00037 0.00000 -0.00655 -0.00664 0.86367 A44 0.92076 -0.00023 0.00000 -0.01103 -0.01108 0.90969 A45 2.05249 0.00180 0.00000 0.02741 0.02730 2.07979 A46 0.74746 0.00121 0.00000 0.00106 0.00099 0.74845 A47 2.16626 0.00073 0.00000 -0.00034 -0.00031 2.16595 A48 1.27460 0.00208 0.00000 0.02981 0.02992 1.30452 A49 1.27615 -0.00040 0.00000 0.01109 0.01112 1.28727 A50 1.21103 0.00243 0.00000 0.03968 0.03956 1.25059 A51 1.96012 0.00076 0.00000 0.01062 0.01055 1.97068 A52 2.11917 -0.00003 0.00000 0.00243 0.00203 2.12120 A53 2.11396 0.00038 0.00000 -0.00279 -0.00310 2.11086 A54 2.05005 -0.00036 0.00000 0.00036 -0.00016 2.04989 A55 0.96133 -0.00181 0.00000 -0.00884 -0.00900 0.95233 A56 1.10826 -0.00187 0.00000 -0.01475 -0.01481 1.09345 A57 1.95087 -0.00469 0.00000 -0.04221 -0.04243 1.90844 A58 1.86033 0.00074 0.00000 0.00715 0.00716 1.86749 A59 0.82571 0.00027 0.00000 -0.00582 -0.00603 0.81968 A60 0.88236 -0.00175 0.00000 -0.01993 -0.01967 0.86269 A61 2.15586 0.00002 0.00000 -0.00232 -0.00238 2.15349 A62 1.10995 -0.00114 0.00000 -0.01285 -0.01291 1.09704 A63 1.06250 -0.00163 0.00000 -0.01780 -0.01778 1.04472 A64 2.19538 -0.00405 0.00000 -0.04802 -0.04811 2.14727 A65 1.46997 -0.00013 0.00000 0.00520 0.00525 1.47522 A66 1.72116 -0.00075 0.00000 -0.00291 -0.00295 1.71821 A67 1.91342 0.00041 0.00000 0.00009 0.00007 1.91349 A68 1.98169 -0.00099 0.00000 -0.01199 -0.01197 1.96973 A69 1.46770 0.00077 0.00000 0.00842 0.00831 1.47602 A70 2.16954 -0.00181 0.00000 -0.00808 -0.00855 2.16099 A71 2.05682 0.00035 0.00000 0.00293 0.00285 2.05967 A72 2.05682 0.00146 0.00000 0.00515 0.00489 2.06171 A73 0.83757 0.00034 0.00000 0.00125 0.00094 0.83850 A74 0.83968 0.00053 0.00000 0.00205 0.00185 0.84153 A75 2.26030 -0.00103 0.00000 -0.00136 -0.00160 2.25870 A76 0.80220 0.00042 0.00000 -0.00510 -0.00530 0.79690 A77 1.92810 0.00508 0.00000 0.04315 0.04306 1.97116 A78 1.53299 -0.00153 0.00000 -0.00722 -0.00716 1.52583 A79 1.23899 0.00038 0.00000 0.02293 0.02267 1.26166 A80 1.48502 -0.00120 0.00000 -0.00181 -0.00181 1.48321 A81 1.96914 0.00137 0.00000 0.01858 0.01831 1.98745 A82 2.11917 -0.00124 0.00000 -0.00328 -0.00375 2.11542 A83 2.11396 0.00343 0.00000 0.00938 0.00816 2.12213 A84 2.05005 -0.00219 0.00000 -0.00610 -0.00658 2.04347 D1 -3.14159 -0.00039 0.00000 -0.00343 -0.00335 3.13824 D2 0.00000 0.00316 0.00000 0.03871 0.03874 0.03874 D3 2.18673 0.00106 0.00000 0.01616 0.01638 2.20310 D4 1.84541 0.00118 0.00000 0.01551 0.01573 1.86115 D5 0.00000 -0.00557 0.00000 -0.07137 -0.07150 -0.07150 D6 3.14159 -0.00202 0.00000 -0.02923 -0.02941 3.11219 D7 -0.95487 -0.00412 0.00000 -0.05178 -0.05177 -1.00663 D8 -1.29618 -0.00400 0.00000 -0.05243 -0.05241 -1.34859 D9 1.38813 -0.00132 0.00000 -0.02103 -0.02086 1.36727 D10 -1.75346 0.00223 0.00000 0.02111 0.02123 -1.73224 D11 0.43326 0.00013 0.00000 -0.00144 -0.00113 0.43213 D12 0.09195 0.00025 0.00000 -0.00209 -0.00177 0.09017 D13 -2.47374 -0.00124 0.00000 -0.01359 -0.01375 -2.48750 D14 -2.96697 -0.00135 0.00000 -0.00852 -0.00883 -2.97580 D15 -1.99555 -0.00194 0.00000 -0.02616 -0.02602 -2.02157 D16 2.01729 -0.00100 0.00000 -0.00775 -0.00777 2.00951 D17 -3.07460 -0.00042 0.00000 0.00022 0.00013 -3.07447 D18 2.71536 -0.00053 0.00000 0.00529 0.00505 2.72042 D19 -2.59641 -0.00112 0.00000 -0.01235 -0.01213 -2.60854 D20 1.41643 -0.00018 0.00000 0.00607 0.00611 1.42254 D21 -1.97630 -0.00010 0.00000 -0.00785 -0.00793 -1.98423 D22 -2.46952 -0.00021 0.00000 -0.00277 -0.00301 -2.47254 D23 -1.49811 -0.00079 0.00000 -0.02041 -0.02020 -1.51831 D24 2.51473 0.00015 0.00000 -0.00200 -0.00196 2.51278 D25 3.14159 0.00156 0.00000 0.00529 0.00518 -3.13641 D26 0.00000 0.00485 0.00000 0.06622 0.06606 0.06606 D27 -1.52078 0.00441 0.00000 0.04650 0.04651 -1.47427 D28 0.00000 -0.00199 0.00000 -0.03685 -0.03685 -0.03685 D29 -3.14159 0.00130 0.00000 0.02408 0.02403 -3.11756 D30 1.62081 0.00086 0.00000 0.00436 0.00447 1.62529 D31 -2.06508 -0.00225 0.00000 -0.03549 -0.03542 -2.10050 D32 1.07652 0.00104 0.00000 0.02543 0.02546 1.10197 D33 -0.44426 0.00060 0.00000 0.00571 0.00590 -0.43836 D34 -1.67825 -0.00263 0.00000 -0.04171 -0.04151 -1.71976 D35 1.46334 0.00066 0.00000 0.01921 0.01937 1.48271 D36 -0.05743 0.00022 0.00000 -0.00051 -0.00019 -0.05762 D37 -2.64064 -0.00067 0.00000 -0.00444 -0.00461 -2.64525 D38 -1.66916 0.00121 0.00000 0.00478 0.00468 -1.66448 D39 -2.12823 -0.00041 0.00000 -0.00802 -0.00804 -2.13628 D40 1.47958 -0.00098 0.00000 -0.00541 -0.00550 1.47408 D41 2.45106 0.00090 0.00000 0.00381 0.00379 2.45485 D42 1.99198 -0.00072 0.00000 -0.00899 -0.00893 1.98305 D43 -3.08350 -0.00091 0.00000 -0.00045 -0.00050 -3.08399 D44 -2.11202 0.00098 0.00000 0.00877 0.00879 -2.10323 D45 -2.57109 -0.00065 0.00000 -0.00404 -0.00393 -2.57502 D46 2.77742 -0.00207 0.00000 -0.00742 -0.00748 2.76994 D47 -2.53429 -0.00019 0.00000 0.00180 0.00181 -2.53248 D48 -2.99337 -0.00181 0.00000 -0.01101 -0.01091 -3.00428 D49 2.44846 -0.00019 0.00000 -0.00562 -0.00542 2.44304 D50 -2.36259 -0.00143 0.00000 -0.01201 -0.01191 -2.37450 D51 3.13200 0.00001 0.00000 0.00034 0.00036 3.13236 D52 1.68914 0.00112 0.00000 0.00546 0.00554 1.69469 D53 -3.12190 -0.00012 0.00000 -0.00094 -0.00096 -3.12286 D54 2.37268 0.00132 0.00000 0.01141 0.01132 2.38400 D55 -3.14080 0.00001 0.00000 0.00043 0.00042 -3.14038 D56 -1.66866 -0.00123 0.00000 -0.00597 -0.00608 -1.67474 D57 -2.45726 0.00021 0.00000 0.00638 0.00619 -2.45106 D58 -1.05678 0.00230 0.00000 0.02147 0.02146 -1.03532 D59 2.60883 0.00110 0.00000 0.01075 0.01058 2.61941 D60 1.50347 0.00097 0.00000 0.02001 0.01982 1.52329 D61 1.97981 0.00199 0.00000 0.02525 0.02516 2.00497 D62 -1.39630 0.00003 0.00000 -0.00685 -0.00690 -1.40321 D63 -2.50166 -0.00010 0.00000 0.00240 0.00234 -2.49932 D64 -2.02532 0.00092 0.00000 0.00764 0.00768 -2.01764 D65 3.10148 0.00027 0.00000 -0.00164 -0.00155 3.09993 D66 1.99612 0.00014 0.00000 0.00761 0.00769 2.00381 D67 2.47246 0.00116 0.00000 0.01285 0.01303 2.48549 D68 -2.68589 0.00048 0.00000 -0.00705 -0.00681 -2.69270 D69 2.49194 0.00034 0.00000 0.00220 0.00243 2.49437 D70 2.96828 0.00136 0.00000 0.00744 0.00777 2.97605 D71 -2.03800 0.00151 0.00000 0.00042 0.00086 -2.03714 D72 2.57030 0.00060 0.00000 0.00350 0.00339 2.57369 D73 2.99220 0.00178 0.00000 0.01037 0.01025 3.00246 D74 2.10213 0.00059 0.00000 0.00812 0.00815 2.11028 D75 -2.02112 0.00076 0.00000 0.00996 0.00987 -2.01126 D76 3.10607 0.00094 0.00000 -0.00031 -0.00024 3.10583 D77 -2.75522 0.00212 0.00000 0.00655 0.00663 -2.74859 D78 2.63789 0.00092 0.00000 0.00431 0.00453 2.64242 D79 -1.48536 0.00110 0.00000 0.00615 0.00624 -1.47912 D80 2.13673 -0.00106 0.00000 -0.01021 -0.01021 2.12652 D81 2.55863 0.00012 0.00000 -0.00335 -0.00334 2.55529 D82 1.66855 -0.00107 0.00000 -0.00560 -0.00544 1.66311 D83 -2.45470 -0.00090 0.00000 -0.00375 -0.00373 -2.45843 D84 -2.02425 0.00158 0.00000 -0.00034 0.00016 -2.02409 D85 -1.09086 0.00241 0.00000 0.02540 0.02540 -1.06546 D86 0.48217 -0.00081 0.00000 -0.00742 -0.00762 0.47455 D87 0.10268 -0.00040 0.00000 -0.00195 -0.00227 0.10042 D88 1.57008 -0.00458 0.00000 -0.05130 -0.05129 1.51879 D89 -1.57151 -0.00095 0.00000 -0.00687 -0.00698 -1.57849 D90 2.05369 0.00244 0.00000 0.03438 0.03432 2.08800 D91 1.67420 0.00284 0.00000 0.03985 0.03967 1.71386 D92 -3.14159 -0.00133 0.00000 -0.00951 -0.00935 3.13224 D93 0.00000 0.00230 0.00000 0.03493 0.03496 0.03496 D94 -1.08791 -0.00097 0.00000 -0.02030 -0.02035 -1.10826 D95 -1.46739 -0.00057 0.00000 -0.01483 -0.01500 -1.48239 D96 0.00000 -0.00475 0.00000 -0.06418 -0.06402 -0.06402 D97 3.14159 -0.00112 0.00000 -0.01975 -0.01971 3.12189 D98 -0.41112 -0.00019 0.00000 0.00125 0.00087 -0.41025 D99 -2.16369 -0.00114 0.00000 -0.01772 -0.01799 -2.18169 D100 0.97790 0.00396 0.00000 0.05478 0.05473 1.03263 D101 -0.06109 -0.00034 0.00000 0.00016 -0.00012 -0.06122 D102 -1.81366 -0.00129 0.00000 -0.01881 -0.01899 -1.83265 D103 1.32793 0.00381 0.00000 0.05368 0.05373 1.38166 D104 -1.38902 0.00145 0.00000 0.02181 0.02161 -1.36741 D105 3.14159 0.00050 0.00000 0.00285 0.00275 -3.13884 D106 0.00000 0.00559 0.00000 0.07534 0.07547 0.07547 D107 1.75257 -0.00218 0.00000 -0.02262 -0.02274 1.72983 D108 0.00000 -0.00313 0.00000 -0.04159 -0.04161 -0.04161 D109 -3.14159 0.00197 0.00000 0.03090 0.03111 -3.11048 Item Value Threshold Converged? Maximum Force 0.010256 0.000450 NO RMS Force 0.002726 0.000300 NO Maximum Displacement 0.083381 0.001800 NO RMS Displacement 0.014862 0.001200 NO Predicted change in Energy=-1.237887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.099770 2.629404 0.757833 2 6 0 2.700300 1.985846 -0.314270 3 1 0 1.983956 2.138386 1.710930 4 1 0 1.785824 3.658130 0.694758 5 6 0 2.873575 2.563892 -1.563643 6 1 0 3.018613 0.960740 -0.180589 7 1 0 3.341084 2.027312 -2.371068 8 1 0 2.594040 3.587962 -1.743879 9 6 0 0.184102 2.143259 -0.189263 10 6 0 0.363501 2.739203 -1.428551 11 1 0 -0.268070 2.674145 0.630462 12 1 0 0.448425 1.111833 -0.027289 13 6 0 0.949779 2.103451 -2.513380 14 1 0 0.064583 3.772430 -1.543436 15 1 0 1.070689 2.608453 -3.458501 16 1 0 1.242749 1.067496 -2.469738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387159 0.000000 3 H 1.078380 2.153567 0.000000 4 H 1.077412 2.156603 1.838881 0.000000 5 C 2.447921 1.387477 3.419839 2.735130 0.000000 6 H 2.123523 1.081682 2.456666 3.092234 2.122256 7 H 3.419561 2.154702 4.303119 3.804956 1.076298 8 H 2.724280 2.149848 3.795942 2.570036 1.076729 9 C 2.191601 2.524214 2.617295 2.375256 3.049446 10 C 2.794094 2.696256 3.583740 2.715855 2.519813 11 H 2.371685 3.190218 2.554617 2.278341 3.833560 12 H 2.376211 2.432529 2.536350 2.965403 3.217174 13 C 3.507128 2.813226 4.349200 3.661714 2.194310 14 H 3.277855 3.413171 4.116429 2.825818 3.058007 15 H 4.340152 3.595755 5.270487 4.343133 2.615888 16 H 3.686632 2.759322 4.378832 4.125572 2.391611 6 7 8 9 10 6 H 0.000000 7 H 2.457593 0.000000 8 H 3.086492 1.840399 0.000000 9 C 3.071299 3.839303 3.211199 0.000000 10 C 3.430737 3.203299 2.407307 1.386782 0.000000 11 H 3.794185 4.738519 3.829390 1.076219 2.154680 12 H 2.579185 3.833911 3.698859 1.077006 2.149204 13 C 3.320809 2.396745 2.345101 2.447318 1.387356 14 H 4.299912 3.803402 2.544082 2.121855 1.081716 15 H 4.153802 2.583588 2.493986 3.419116 2.153580 16 H 2.899188 2.309543 2.950527 2.734696 2.156792 11 12 13 14 15 11 H 0.000000 12 H 1.840332 0.000000 13 C 3.419443 2.723107 0.000000 14 H 2.458194 3.086230 2.123642 0.000000 15 H 4.303046 3.794772 1.078378 2.456535 0.000000 16 H 3.804620 2.568749 1.077469 3.092374 1.838968 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 -1.723722 -0.151613 -0.267663 2 6 0 -0.987492 0.866753 0.319794 3 1 0 -2.551421 -0.612035 0.247924 4 1 0 -1.534922 -0.473981 -1.278233 5 6 0 0.088563 1.493792 -0.291776 6 1 0 -1.242651 1.164467 1.327909 7 1 0 0.636664 2.277741 0.201608 8 1 0 0.370691 1.250305 -1.301956 9 6 0 -0.086928 -1.491309 0.306128 10 6 0 0.977508 -0.863797 -0.323451 11 1 0 -0.652493 -2.265863 -0.182186 12 1 0 -0.346244 -1.253928 1.324140 13 6 0 1.731163 0.146211 0.256760 14 1 0 1.207684 -1.151845 -1.340386 15 1 0 2.549570 0.607247 -0.272913 16 1 0 1.568570 0.457672 1.275335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8048489 3.7454401 2.4470461 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7330990850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757699. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.518772445 A.U. after 12 cycles Convg = 0.9050D-08 -V/T = 2.0089 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 -0.014233175 -0.010068669 -0.020775172 2 6 0.044281313 0.015030012 0.006386269 3 1 0.001032890 -0.000904340 0.005554298 4 1 0.010567388 0.007610389 0.004116335 5 6 -0.007703465 -0.009894623 -0.002464497 6 1 0.000747613 -0.005654956 0.000990793 7 1 0.012024726 0.001460214 -0.001641135 8 1 0.013936432 0.007436420 0.002085808 9 6 0.008039758 0.010366722 0.002946009 10 6 -0.045483205 -0.015257547 -0.007896110 11 1 -0.012781527 -0.001588825 0.001412263 12 1 -0.012622395 -0.007026578 -0.001798697 13 6 0.013918553 0.009017568 0.021306097 14 1 -0.000689858 0.005709359 -0.000882333 15 1 -0.000951628 0.001011328 -0.005482973 16 1 -0.010083420 -0.007246475 -0.003856955 ------------------------------------------------------------------- Cartesian Forces: Max 0.045483205 RMS 0.012641579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008785882 RMS 0.002090056 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01174 0.00195 0.00288 0.00491 0.00593 Eigenvalues --- 0.00642 0.00700 0.00805 0.00822 0.00904 Eigenvalues --- 0.00914 0.00960 0.00972 0.01053 0.01092 Eigenvalues --- 0.01333 0.01409 0.01619 0.01815 0.01994 Eigenvalues --- 0.02639 0.02924 0.03092 0.03803 0.04885 Eigenvalues --- 0.05342 0.05418 0.06449 0.20118 0.22810 Eigenvalues --- 0.23080 0.25517 0.26128 0.27680 0.28167 Eigenvalues --- 0.28819 0.30826 0.30952 0.31536 0.32678 Eigenvalues --- 0.38161 0.38225 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 -0.29291 0.28985 -0.24185 0.23941 0.17080 D25 D7 D100 D93 R13 1 0.16678 -0.14174 -0.14126 0.13633 0.13387 RFO step: Lambda0=3.213214077D-06 Lambda=-2.32004944D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.01480052 RMS(Int)= 0.00033064 Iteration 2 RMS(Cart)= 0.00015039 RMS(Int)= 0.00025233 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62135 -0.00107 0.00000 -0.00056 0.00006 2.62141 R2 2.03784 0.00425 0.00000 0.00733 0.00748 2.04532 R3 2.03601 0.00213 0.00000 0.00424 0.00444 2.04046 R4 4.14153 -0.00038 0.00000 -0.01587 -0.01583 4.12570 R5 5.28007 -0.00210 0.00000 -0.01688 -0.01709 5.26299 R6 4.48183 0.00596 0.00000 0.06686 0.06680 4.54863 R7 4.49039 0.00121 0.00000 0.01728 0.01716 4.50755 R8 2.62195 -0.00127 0.00000 -0.00003 -0.00023 2.62172 R9 2.04408 0.00570 0.00000 0.00684 0.00684 2.05093 R10 4.77007 0.00763 0.00000 0.08729 0.08717 4.85724 R11 5.09518 0.00725 0.00000 0.08494 0.08510 5.18028 R12 4.59681 0.00831 0.00000 0.11515 0.11516 4.71198 R13 5.31623 -0.00241 0.00000 -0.02264 -0.02291 5.29332 R14 5.21436 0.00044 0.00000 0.01166 0.01196 5.22632 R15 4.94597 0.00098 0.00000 -0.01467 -0.01496 4.93101 R16 4.48858 0.00243 0.00000 0.02611 0.02610 4.51468 R17 5.13222 0.00085 0.00000 0.01743 0.01777 5.14999 R18 2.03391 0.00244 0.00000 0.00540 0.00549 2.03940 R19 2.03472 0.00153 0.00000 0.00351 0.00336 2.03808 R20 4.76176 0.00767 0.00000 0.08739 0.08724 4.84899 R21 4.14665 -0.00030 0.00000 -0.02115 -0.02112 4.12552 R22 4.94331 0.00094 0.00000 -0.01938 -0.01969 4.92362 R23 4.51949 0.00238 0.00000 0.02195 0.02196 4.54145 R24 4.52919 0.00576 0.00000 0.05918 0.05917 4.58836 R25 4.54915 0.00879 0.00000 0.12282 0.12284 4.67199 R26 4.43160 0.00166 0.00000 0.02238 0.02224 4.45384 R27 2.62064 -0.00118 0.00000 -0.00061 -0.00082 2.61982 R28 2.03376 0.00234 0.00000 0.00532 0.00544 2.03920 R29 2.03525 0.00176 0.00000 0.00381 0.00364 2.03888 R30 2.62172 -0.00158 0.00000 -0.00036 0.00036 2.62208 R31 2.04415 0.00574 0.00000 0.00688 0.00688 2.05103 R32 2.03784 0.00422 0.00000 0.00731 0.00746 2.04530 R33 2.03612 0.00215 0.00000 0.00430 0.00453 2.04065 A1 2.11570 -0.00077 0.00000 -0.00246 -0.00293 2.11277 A2 2.12219 0.00186 0.00000 0.00294 0.00159 2.12378 A3 1.98173 0.00376 0.00000 0.03977 0.03969 2.02142 A4 2.04340 -0.00134 0.00000 -0.00469 -0.00519 2.03821 A5 2.26888 -0.00062 0.00000 -0.00069 -0.00095 2.26792 A6 1.51961 -0.00097 0.00000 -0.00477 -0.00471 1.51489 A7 1.49732 -0.00066 0.00000 -0.00023 -0.00026 1.49706 A8 1.25342 0.00084 0.00000 0.02568 0.02557 1.27899 A9 1.96920 0.00130 0.00000 0.02032 0.02019 1.98939 A10 0.84576 0.00015 0.00000 -0.00041 -0.00071 0.84504 A11 0.84291 0.00032 0.00000 0.00104 0.00083 0.84374 A12 0.79607 0.00012 0.00000 -0.00615 -0.00636 0.78972 A13 2.16124 -0.00132 0.00000 -0.00754 -0.00808 2.15316 A14 2.06185 0.00092 0.00000 0.00332 0.00305 2.06490 A15 1.89166 -0.00366 0.00000 -0.03803 -0.03829 1.85337 A16 2.12877 -0.00343 0.00000 -0.04544 -0.04561 2.08316 A17 2.05936 0.00030 0.00000 0.00261 0.00255 2.06191 A18 1.71439 -0.00044 0.00000 -0.00412 -0.00417 1.71022 A19 1.95146 -0.00068 0.00000 -0.01238 -0.01240 1.93905 A20 1.92444 0.00022 0.00000 -0.00114 -0.00115 1.92329 A21 2.17841 -0.00015 0.00000 -0.00446 -0.00452 2.17390 A22 1.48803 0.00057 0.00000 0.00700 0.00691 1.49495 A23 1.89583 0.00053 0.00000 0.00519 0.00521 1.90104 A24 1.50733 0.00002 0.00000 0.00346 0.00353 1.51086 A25 0.94695 -0.00121 0.00000 -0.00660 -0.00679 0.94015 A26 1.08478 -0.00089 0.00000 -0.01199 -0.01211 1.07267 A27 0.85903 -0.00134 0.00000 -0.01846 -0.01828 0.84075 A28 0.81256 -0.00008 0.00000 -0.00633 -0.00657 0.80599 A29 1.08287 -0.00131 0.00000 -0.01199 -0.01211 1.07077 A30 1.02813 -0.00122 0.00000 -0.01635 -0.01640 1.01173 A31 2.12006 -0.00011 0.00000 -0.00005 -0.00065 2.11942 A32 2.11128 0.00018 0.00000 -0.00303 -0.00359 2.10769 A33 2.18131 0.00024 0.00000 0.00163 0.00163 2.18294 A34 2.05032 -0.00024 0.00000 -0.00047 -0.00137 2.04895 A35 2.10318 0.00145 0.00000 0.03085 0.03077 2.13395 A36 1.33301 0.00181 0.00000 0.03158 0.03179 1.36480 A37 1.26615 0.00222 0.00000 0.04277 0.04272 1.30887 A38 1.24888 0.00031 0.00000 0.01965 0.01976 1.26864 A39 1.93332 0.00096 0.00000 0.02045 0.02039 1.95371 A40 0.86467 -0.00049 0.00000 -0.00497 -0.00512 0.85955 A41 0.90788 -0.00051 0.00000 -0.01072 -0.01084 0.89704 A42 0.74698 0.00067 0.00000 0.00192 0.00183 0.74881 A43 0.86367 -0.00038 0.00000 -0.00542 -0.00554 0.85812 A44 0.90969 -0.00044 0.00000 -0.01129 -0.01140 0.89829 A45 2.07979 0.00172 0.00000 0.03181 0.03172 2.11150 A46 0.74845 0.00068 0.00000 0.00124 0.00116 0.74961 A47 2.16595 0.00039 0.00000 0.00189 0.00191 2.16786 A48 1.30452 0.00195 0.00000 0.03331 0.03348 1.33800 A49 1.28727 0.00011 0.00000 0.01523 0.01530 1.30257 A50 1.25059 0.00239 0.00000 0.04371 0.04366 1.29425 A51 1.97068 0.00070 0.00000 0.01499 0.01492 1.98560 A52 2.12120 0.00001 0.00000 0.00077 0.00019 2.12139 A53 2.11086 0.00008 0.00000 -0.00309 -0.00358 2.10728 A54 2.04989 -0.00024 0.00000 -0.00069 -0.00148 2.04841 A55 0.95233 -0.00121 0.00000 -0.00739 -0.00758 0.94475 A56 1.09345 -0.00138 0.00000 -0.01360 -0.01371 1.07974 A57 1.90844 -0.00367 0.00000 -0.04127 -0.04150 1.86694 A58 1.86749 0.00060 0.00000 0.00688 0.00689 1.87437 A59 0.81968 -0.00006 0.00000 -0.00724 -0.00747 0.81222 A60 0.86269 -0.00142 0.00000 -0.01904 -0.01886 0.84383 A61 2.15349 -0.00006 0.00000 -0.00306 -0.00312 2.15036 A62 1.09704 -0.00096 0.00000 -0.01319 -0.01329 1.08375 A63 1.04472 -0.00134 0.00000 -0.01835 -0.01839 1.02633 A64 2.14727 -0.00348 0.00000 -0.04888 -0.04902 2.09826 A65 1.47522 0.00009 0.00000 0.00538 0.00544 1.48065 A66 1.71821 -0.00048 0.00000 -0.00402 -0.00407 1.71413 A67 1.91349 0.00021 0.00000 -0.00066 -0.00068 1.91282 A68 1.96973 -0.00086 0.00000 -0.01372 -0.01373 1.95600 A69 1.47602 0.00062 0.00000 0.00742 0.00736 1.48338 A70 2.16099 -0.00124 0.00000 -0.00768 -0.00824 2.15274 A71 2.05967 0.00024 0.00000 0.00270 0.00260 2.06227 A72 2.06171 0.00088 0.00000 0.00322 0.00294 2.06466 A73 0.83850 0.00017 0.00000 0.00068 0.00037 0.83887 A74 0.84153 0.00032 0.00000 0.00179 0.00157 0.84309 A75 2.25870 -0.00062 0.00000 0.00027 0.00001 2.25871 A76 0.79690 0.00004 0.00000 -0.00615 -0.00636 0.79054 A77 1.97116 0.00387 0.00000 0.04215 0.04208 2.01324 A78 1.52583 -0.00101 0.00000 -0.00534 -0.00528 1.52055 A79 1.26166 0.00074 0.00000 0.02621 0.02609 1.28775 A80 1.48321 -0.00070 0.00000 -0.00016 -0.00015 1.48306 A81 1.98745 0.00112 0.00000 0.02055 0.02040 2.00785 A82 2.11542 -0.00082 0.00000 -0.00277 -0.00331 2.11211 A83 2.12213 0.00192 0.00000 0.00281 0.00139 2.12352 A84 2.04347 -0.00138 0.00000 -0.00468 -0.00522 2.03825 D1 3.13824 -0.00025 0.00000 -0.00353 -0.00343 3.13481 D2 0.03874 0.00282 0.00000 0.04229 0.04229 0.08103 D3 2.20310 0.00106 0.00000 0.01884 0.01908 2.22218 D4 1.86115 0.00112 0.00000 0.01728 0.01755 1.87869 D5 -0.07150 -0.00502 0.00000 -0.07899 -0.07893 -0.15043 D6 3.11219 -0.00195 0.00000 -0.03317 -0.03321 3.07898 D7 -1.00663 -0.00371 0.00000 -0.05662 -0.05642 -1.06305 D8 -1.34859 -0.00365 0.00000 -0.05818 -0.05795 -1.40654 D9 1.36727 -0.00121 0.00000 -0.02404 -0.02390 1.34336 D10 -1.73224 0.00185 0.00000 0.02177 0.02182 -1.71042 D11 0.43213 0.00010 0.00000 -0.00168 -0.00139 0.43074 D12 0.09017 0.00016 0.00000 -0.00324 -0.00292 0.08725 D13 -2.48750 -0.00108 0.00000 -0.01421 -0.01438 -2.50187 D14 -2.97580 -0.00101 0.00000 -0.00921 -0.00950 -2.98530 D15 -2.02157 -0.00172 0.00000 -0.02680 -0.02672 -2.04829 D16 2.00951 -0.00075 0.00000 -0.00768 -0.00772 2.00180 D17 -3.07447 -0.00023 0.00000 -0.00003 -0.00011 -3.07457 D18 2.72042 -0.00017 0.00000 0.00496 0.00477 2.72518 D19 -2.60854 -0.00087 0.00000 -0.01262 -0.01245 -2.62099 D20 1.42254 0.00009 0.00000 0.00650 0.00656 1.42910 D21 -1.98423 -0.00032 0.00000 -0.00924 -0.00933 -1.99356 D22 -2.47254 -0.00025 0.00000 -0.00424 -0.00445 -2.47699 D23 -1.51831 -0.00096 0.00000 -0.02183 -0.02167 -1.53998 D24 2.51278 0.00001 0.00000 -0.00270 -0.00266 2.51011 D25 -3.13641 0.00105 0.00000 0.00308 0.00297 -3.13344 D26 0.06606 0.00435 0.00000 0.07368 0.07352 0.13958 D27 -1.47427 0.00366 0.00000 0.04825 0.04829 -1.42598 D28 -0.03685 -0.00199 0.00000 -0.04266 -0.04267 -0.07952 D29 -3.11756 0.00131 0.00000 0.02794 0.02788 -3.08968 D30 1.62529 0.00062 0.00000 0.00251 0.00265 1.62794 D31 -2.10050 -0.00209 0.00000 -0.03964 -0.03956 -2.14006 D32 1.10197 0.00121 0.00000 0.03096 0.03099 1.13296 D33 -0.43836 0.00052 0.00000 0.00553 0.00576 -0.43261 D34 -1.71976 -0.00243 0.00000 -0.04525 -0.04506 -1.76482 D35 1.48271 0.00087 0.00000 0.02535 0.02548 1.50820 D36 -0.05762 0.00018 0.00000 -0.00008 0.00025 -0.05737 D37 -2.64525 -0.00050 0.00000 -0.00529 -0.00548 -2.65073 D38 -1.66448 0.00078 0.00000 0.00411 0.00399 -1.66049 D39 -2.13628 -0.00044 0.00000 -0.00804 -0.00804 -2.14432 D40 1.47408 -0.00069 0.00000 -0.00557 -0.00567 1.46842 D41 2.45485 0.00059 0.00000 0.00383 0.00381 2.45866 D42 1.98305 -0.00063 0.00000 -0.00832 -0.00822 1.97483 D43 -3.08399 -0.00049 0.00000 0.00000 -0.00006 -3.08406 D44 -2.10323 0.00080 0.00000 0.00940 0.00941 -2.09382 D45 -2.57502 -0.00042 0.00000 -0.00275 -0.00262 -2.57765 D46 2.76994 -0.00129 0.00000 -0.00688 -0.00694 2.76300 D47 -2.53248 -0.00001 0.00000 0.00251 0.00253 -2.52995 D48 -3.00428 -0.00122 0.00000 -0.00963 -0.00950 -3.01378 D49 2.44304 -0.00022 0.00000 -0.00482 -0.00463 2.43841 D50 -2.37450 -0.00106 0.00000 -0.01189 -0.01179 -2.38629 D51 3.13236 0.00001 0.00000 0.00020 0.00022 3.13258 D52 1.69469 0.00074 0.00000 0.00571 0.00578 1.70047 D53 -3.12286 -0.00010 0.00000 -0.00136 -0.00137 -3.12423 D54 2.38400 0.00097 0.00000 0.01073 0.01064 2.39464 D55 -3.14038 0.00001 0.00000 0.00046 0.00046 -3.13992 D56 -1.67474 -0.00083 0.00000 -0.00661 -0.00670 -1.68144 D57 -2.45106 0.00024 0.00000 0.00549 0.00531 -2.44575 D58 -1.03532 0.00184 0.00000 0.02189 0.02193 -1.01339 D59 2.61941 0.00086 0.00000 0.01138 0.01123 2.63064 D60 1.52329 0.00107 0.00000 0.02166 0.02150 1.54479 D61 2.00497 0.00175 0.00000 0.02639 0.02634 2.03131 D62 -1.40321 -0.00020 0.00000 -0.00776 -0.00781 -1.41102 D63 -2.49932 0.00001 0.00000 0.00252 0.00246 -2.49686 D64 -2.01764 0.00069 0.00000 0.00725 0.00730 -2.01035 D65 3.09993 0.00012 0.00000 -0.00163 -0.00155 3.09837 D66 2.00381 0.00033 0.00000 0.00865 0.00872 2.01253 D67 2.48549 0.00101 0.00000 0.01338 0.01356 2.49905 D68 -2.69270 0.00010 0.00000 -0.00703 -0.00681 -2.69951 D69 2.49437 0.00031 0.00000 0.00325 0.00346 2.49783 D70 2.97605 0.00099 0.00000 0.00799 0.00830 2.98434 D71 -2.03714 0.00088 0.00000 -0.00261 -0.00210 -2.03924 D72 2.57369 0.00039 0.00000 0.00248 0.00235 2.57604 D73 3.00246 0.00120 0.00000 0.00950 0.00935 3.01181 D74 2.11028 0.00056 0.00000 0.00891 0.00893 2.11921 D75 -2.01126 0.00067 0.00000 0.00959 0.00947 -2.00179 D76 3.10583 0.00049 0.00000 -0.00094 -0.00085 3.10498 D77 -2.74859 0.00131 0.00000 0.00608 0.00615 -2.74243 D78 2.64242 0.00066 0.00000 0.00549 0.00573 2.64816 D79 -1.47912 0.00077 0.00000 0.00617 0.00627 -1.47284 D80 2.12652 -0.00087 0.00000 -0.01077 -0.01076 2.11575 D81 2.55529 -0.00005 0.00000 -0.00376 -0.00376 2.55152 D82 1.66311 -0.00069 0.00000 -0.00435 -0.00418 1.65892 D83 -2.45843 -0.00058 0.00000 -0.00367 -0.00365 -2.46207 D84 -2.02409 0.00093 0.00000 -0.00292 -0.00239 -2.02647 D85 -1.06546 0.00197 0.00000 0.02567 0.02571 -1.03976 D86 0.47455 -0.00068 0.00000 -0.00737 -0.00762 0.46693 D87 0.10042 -0.00034 0.00000 -0.00257 -0.00291 0.09751 D88 1.51879 -0.00383 0.00000 -0.05248 -0.05251 1.46628 D89 -1.57849 -0.00072 0.00000 -0.00505 -0.00519 -1.58368 D90 2.08800 0.00225 0.00000 0.03996 0.03989 2.12789 D91 1.71386 0.00259 0.00000 0.04476 0.04460 1.75847 D92 3.13224 -0.00091 0.00000 -0.00515 -0.00500 3.12724 D93 0.03496 0.00221 0.00000 0.04229 0.04232 0.07727 D94 -1.10826 -0.00111 0.00000 -0.02699 -0.02704 -1.13530 D95 -1.48239 -0.00077 0.00000 -0.02219 -0.02232 -1.50472 D96 -0.06402 -0.00427 0.00000 -0.07210 -0.07193 -0.13595 D97 3.12189 -0.00115 0.00000 -0.02466 -0.02461 3.09728 D98 -0.41025 -0.00016 0.00000 0.00092 0.00059 -0.40966 D99 -2.18169 -0.00113 0.00000 -0.02030 -0.02058 -2.20227 D100 1.03263 0.00359 0.00000 0.05783 0.05759 1.09022 D101 -0.06122 -0.00025 0.00000 0.00123 0.00094 -0.06027 D102 -1.83265 -0.00121 0.00000 -0.01999 -0.02022 -1.85287 D103 1.38166 0.00351 0.00000 0.05814 0.05795 1.43961 D104 -1.36741 0.00130 0.00000 0.02479 0.02463 -1.34278 D105 -3.13884 0.00033 0.00000 0.00357 0.00346 -3.13538 D106 0.07547 0.00506 0.00000 0.08169 0.08163 0.15710 D107 1.72983 -0.00183 0.00000 -0.02271 -0.02276 1.70707 D108 -0.04161 -0.00280 0.00000 -0.04394 -0.04393 -0.08553 D109 -3.11048 0.00192 0.00000 0.03419 0.03424 -3.07624 Item Value Threshold Converged? Maximum Force 0.008786 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.083163 0.001800 NO RMS Displacement 0.014813 0.001200 NO Predicted change in Energy=-1.049866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.092437 2.622674 0.734164 2 6 0 2.728657 1.985902 -0.321315 3 1 0 1.982649 2.136625 1.694974 4 1 0 1.803907 3.661697 0.678756 5 6 0 2.888970 2.560204 -1.574005 6 1 0 3.047316 0.957403 -0.185191 7 1 0 3.383042 2.033132 -2.375736 8 1 0 2.631177 3.593527 -1.744184 9 6 0 0.167328 2.147504 -0.179420 10 6 0 0.333728 2.738905 -1.422209 11 1 0 -0.312078 2.669242 0.634465 12 1 0 0.413505 1.108326 -0.025807 13 6 0 0.958820 2.109154 -2.488958 14 1 0 0.033617 3.775202 -1.540631 15 1 0 1.073457 2.608842 -3.442164 16 1 0 1.226385 1.063602 -2.452362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387188 0.000000 3 H 1.082336 2.155149 0.000000 4 H 1.079763 2.159535 1.841329 0.000000 5 C 2.442542 1.387355 3.418634 2.732321 0.000000 6 H 2.128412 1.085304 2.461524 3.099303 2.126699 7 H 3.418289 2.156639 4.306098 3.804709 1.079205 8 H 2.715696 2.149073 3.790904 2.561183 1.078506 9 C 2.183224 2.570341 2.609379 2.389066 3.085859 10 C 2.785052 2.741288 3.577500 2.725257 2.565977 11 H 2.407032 3.259837 2.583434 2.337589 3.890493 12 H 2.385293 2.493470 2.545722 2.991544 3.260797 13 C 3.455041 2.801105 4.307466 3.627530 2.183132 14 H 3.277462 3.457103 4.117378 2.841212 3.103284 15 H 4.298864 3.587121 5.238301 4.315558 2.605470 16 H 3.651671 2.765650 4.350139 4.109444 2.403231 6 7 8 9 10 6 H 0.000000 7 H 2.463410 0.000000 8 H 3.090757 1.843635 0.000000 9 C 3.116200 3.895857 3.257303 0.000000 10 C 3.473834 3.271948 2.472310 1.386351 0.000000 11 H 3.858466 4.808311 3.895513 1.079097 2.156809 12 H 2.642943 3.898151 3.747948 1.078930 2.148276 13 C 3.315975 2.428055 2.356869 2.441700 1.387545 14 H 4.342763 3.866633 2.611849 2.126071 1.085358 15 H 4.151053 2.608236 2.505839 3.417514 2.155071 16 H 2.909834 2.365805 2.979174 2.731796 2.159789 11 12 13 14 15 11 H 0.000000 12 H 1.843607 0.000000 13 C 3.418282 2.714063 0.000000 14 H 2.464487 3.090507 2.128624 0.000000 15 H 4.306072 3.789272 1.082327 2.461196 0.000000 16 H 3.804398 2.559481 1.079865 3.099471 1.841429 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 -1.688477 -0.233793 -0.268188 2 6 0 -1.037900 0.843813 0.314741 3 1 0 -2.503427 -0.734498 0.238372 4 1 0 -1.497658 -0.526356 -1.289894 5 6 0 0.016238 1.515376 -0.287381 6 1 0 -1.314247 1.126443 1.325501 7 1 0 0.505065 2.346060 0.198103 8 1 0 0.295770 1.302027 -1.306949 9 6 0 -0.013896 -1.513703 0.301090 10 6 0 1.028860 -0.842140 -0.318291 11 1 0 -0.520225 -2.336449 -0.179711 12 1 0 -0.273479 -1.302949 1.326902 13 6 0 1.694579 0.230190 0.258084 14 1 0 1.281156 -1.116615 -1.337610 15 1 0 2.500715 0.731020 -0.262248 16 1 0 1.529903 0.512865 1.287202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6979253 3.7837500 2.4331852 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1464224924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757699. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.529291288 A.U. after 12 cycles Convg = 0.6486D-08 -V/T = 2.0092 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 -0.013612872 -0.009186622 -0.015796118 2 6 0.037208325 0.011891053 0.006204845 3 1 0.001052449 0.000269578 0.003124984 4 1 0.009649327 0.005413045 0.003602161 5 6 -0.008919968 -0.008771605 -0.004814978 6 1 0.000010599 -0.003187946 0.000678705 7 1 0.009873771 0.002043493 -0.000509021 8 1 0.012511860 0.005857305 0.001836385 9 6 0.009049276 0.009060667 0.005114866 10 6 -0.038215066 -0.011979183 -0.007313653 11 1 -0.010548502 -0.002101326 0.000284661 12 1 -0.011431610 -0.005423443 -0.001559848 13 6 0.013608462 0.008240972 0.016210432 14 1 -0.000038047 0.003193141 -0.000627757 15 1 -0.001003446 -0.000242231 -0.003104043 16 1 -0.009194558 -0.005076898 -0.003331621 ------------------------------------------------------------------- Cartesian Forces: Max 0.038215066 RMS 0.010705131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007358150 RMS 0.001650300 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01173 0.00195 0.00348 0.00491 0.00592 Eigenvalues --- 0.00642 0.00693 0.00804 0.00821 0.00903 Eigenvalues --- 0.00916 0.00955 0.00972 0.01052 0.01088 Eigenvalues --- 0.01329 0.01408 0.01617 0.01805 0.01948 Eigenvalues --- 0.02635 0.02918 0.03089 0.03796 0.04861 Eigenvalues --- 0.05329 0.05390 0.06421 0.20080 0.22789 Eigenvalues --- 0.23052 0.25503 0.26114 0.27664 0.28115 Eigenvalues --- 0.28763 0.30809 0.30934 0.31479 0.32637 Eigenvalues --- 0.38160 0.38224 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 -0.29401 0.29079 -0.24301 0.24038 0.16976 D25 D7 D100 R13 R5 1 0.16555 -0.14017 -0.13976 0.13649 -0.13621 RFO step: Lambda0=4.099459526D-07 Lambda=-1.88856671D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.01468034 RMS(Int)= 0.00037189 Iteration 2 RMS(Cart)= 0.00017217 RMS(Int)= 0.00028974 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00028974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62141 -0.00055 0.00000 0.00136 0.00197 2.62338 R2 2.04532 0.00234 0.00000 0.00467 0.00485 2.05017 R3 2.04046 0.00120 0.00000 0.00316 0.00341 2.04386 R4 4.12570 -0.00055 0.00000 -0.02491 -0.02490 4.10080 R5 5.26299 -0.00142 0.00000 -0.01943 -0.01973 5.24326 R6 4.54863 0.00463 0.00000 0.06268 0.06253 4.61116 R7 4.50755 0.00101 0.00000 0.01609 0.01596 4.52351 R8 2.62172 -0.00045 0.00000 0.00168 0.00147 2.62319 R9 2.05093 0.00312 0.00000 0.00409 0.00409 2.05502 R10 4.85724 0.00595 0.00000 0.07969 0.07958 4.93682 R11 5.18028 0.00575 0.00000 0.08124 0.08138 5.26166 R12 4.71198 0.00695 0.00000 0.11718 0.11718 4.82915 R13 5.29332 -0.00166 0.00000 -0.02405 -0.02439 5.26894 R14 5.22632 0.00059 0.00000 0.01452 0.01493 5.24125 R15 4.93101 0.00009 0.00000 -0.02199 -0.02231 4.90870 R16 4.51468 0.00183 0.00000 0.02423 0.02430 4.53898 R17 5.14999 0.00094 0.00000 0.02123 0.02168 5.17167 R18 2.03940 0.00138 0.00000 0.00413 0.00427 2.04367 R19 2.03808 0.00095 0.00000 0.00282 0.00274 2.04082 R20 4.84899 0.00599 0.00000 0.08053 0.08039 4.92938 R21 4.12552 -0.00053 0.00000 -0.02738 -0.02738 4.09814 R22 4.92362 0.00005 0.00000 -0.02407 -0.02440 4.89922 R23 4.54145 0.00173 0.00000 0.02045 0.02055 4.56200 R24 4.58836 0.00440 0.00000 0.05526 0.05516 4.64352 R25 4.67199 0.00736 0.00000 0.12421 0.12421 4.79620 R26 4.45384 0.00140 0.00000 0.02250 0.02235 4.47618 R27 2.61982 -0.00042 0.00000 0.00163 0.00141 2.62123 R28 2.03920 0.00131 0.00000 0.00406 0.00424 2.04344 R29 2.03888 0.00107 0.00000 0.00292 0.00281 2.04169 R30 2.62208 -0.00084 0.00000 0.00135 0.00203 2.62411 R31 2.05103 0.00313 0.00000 0.00411 0.00411 2.05514 R32 2.04530 0.00233 0.00000 0.00466 0.00484 2.05014 R33 2.04065 0.00120 0.00000 0.00313 0.00337 2.04401 A1 2.11277 -0.00051 0.00000 -0.00256 -0.00314 2.10963 A2 2.12378 0.00091 0.00000 -0.00199 -0.00357 2.12021 A3 2.02142 0.00287 0.00000 0.03970 0.03963 2.06105 A4 2.03821 -0.00088 0.00000 -0.00513 -0.00574 2.03247 A5 2.26792 -0.00033 0.00000 0.00131 0.00104 2.26896 A6 1.51489 -0.00061 0.00000 -0.00273 -0.00267 1.51222 A7 1.49706 -0.00038 0.00000 0.00088 0.00086 1.49792 A8 1.27899 0.00099 0.00000 0.02912 0.02912 1.30811 A9 1.98939 0.00113 0.00000 0.02383 0.02379 2.01318 A10 0.84504 0.00007 0.00000 -0.00046 -0.00077 0.84427 A11 0.84374 0.00022 0.00000 0.00151 0.00128 0.84503 A12 0.78972 -0.00010 0.00000 -0.00666 -0.00689 0.78282 A13 2.15316 -0.00091 0.00000 -0.00749 -0.00812 2.14504 A14 2.06490 0.00052 0.00000 0.00176 0.00145 2.06635 A15 1.85337 -0.00281 0.00000 -0.03781 -0.03808 1.81529 A16 2.08316 -0.00283 0.00000 -0.04633 -0.04653 2.03663 A17 2.06191 0.00019 0.00000 0.00214 0.00206 2.06398 A18 1.71022 -0.00029 0.00000 -0.00445 -0.00453 1.70569 A19 1.93905 -0.00059 0.00000 -0.01295 -0.01301 1.92604 A20 1.92329 0.00007 0.00000 -0.00210 -0.00211 1.92118 A21 2.17390 -0.00018 0.00000 -0.00556 -0.00562 2.16828 A22 1.49495 0.00041 0.00000 0.00562 0.00557 1.50052 A23 1.90104 0.00041 0.00000 0.00444 0.00446 1.90550 A24 1.51086 0.00012 0.00000 0.00314 0.00323 1.51409 A25 0.94015 -0.00079 0.00000 -0.00536 -0.00558 0.93457 A26 1.07267 -0.00073 0.00000 -0.01171 -0.01186 1.06081 A27 0.84075 -0.00103 0.00000 -0.01726 -0.01715 0.82360 A28 0.80599 -0.00024 0.00000 -0.00745 -0.00771 0.79828 A29 1.07077 -0.00093 0.00000 -0.01078 -0.01095 1.05981 A30 1.01173 -0.00097 0.00000 -0.01600 -0.01610 0.99563 A31 2.11942 -0.00008 0.00000 -0.00169 -0.00239 2.11703 A32 2.10769 -0.00003 0.00000 -0.00379 -0.00449 2.10319 A33 2.18294 0.00010 0.00000 0.00281 0.00281 2.18575 A34 2.04895 -0.00024 0.00000 -0.00299 -0.00411 2.04484 A35 2.13395 0.00138 0.00000 0.03287 0.03281 2.16676 A36 1.36480 0.00165 0.00000 0.03346 0.03371 1.39851 A37 1.30887 0.00208 0.00000 0.04441 0.04442 1.35329 A38 1.26864 0.00058 0.00000 0.02271 0.02285 1.29149 A39 1.95371 0.00089 0.00000 0.02341 0.02335 1.97705 A40 0.85955 -0.00042 0.00000 -0.00452 -0.00469 0.85487 A41 0.89704 -0.00055 0.00000 -0.01093 -0.01110 0.88594 A42 0.74881 0.00035 0.00000 0.00154 0.00144 0.75025 A43 0.85812 -0.00035 0.00000 -0.00455 -0.00471 0.85342 A44 0.89829 -0.00051 0.00000 -0.01121 -0.01138 0.88691 A45 2.11150 0.00159 0.00000 0.03531 0.03525 2.14675 A46 0.74961 0.00035 0.00000 0.00118 0.00107 0.75068 A47 2.16786 0.00021 0.00000 0.00378 0.00379 2.17166 A48 1.33800 0.00178 0.00000 0.03632 0.03655 1.37455 A49 1.30257 0.00039 0.00000 0.01863 0.01874 1.32131 A50 1.29425 0.00222 0.00000 0.04633 0.04636 1.34061 A51 1.98560 0.00067 0.00000 0.01874 0.01865 2.00425 A52 2.12139 -0.00001 0.00000 -0.00120 -0.00195 2.11944 A53 2.10728 -0.00009 0.00000 -0.00367 -0.00433 2.10295 A54 2.04841 -0.00022 0.00000 -0.00287 -0.00393 2.04449 A55 0.94475 -0.00079 0.00000 -0.00608 -0.00628 0.93847 A56 1.07974 -0.00099 0.00000 -0.01223 -0.01238 1.06736 A57 1.86694 -0.00285 0.00000 -0.04028 -0.04052 1.82642 A58 1.87437 0.00048 0.00000 0.00642 0.00642 1.88080 A59 0.81222 -0.00024 0.00000 -0.00826 -0.00851 0.80371 A60 0.84383 -0.00108 0.00000 -0.01786 -0.01774 0.82609 A61 2.15036 -0.00010 0.00000 -0.00378 -0.00385 2.14652 A62 1.08375 -0.00079 0.00000 -0.01300 -0.01314 1.07060 A63 1.02633 -0.00107 0.00000 -0.01806 -0.01814 1.00820 A64 2.09826 -0.00290 0.00000 -0.04901 -0.04919 2.04907 A65 1.48065 0.00020 0.00000 0.00528 0.00536 1.48601 A66 1.71413 -0.00032 0.00000 -0.00481 -0.00487 1.70926 A67 1.91282 0.00009 0.00000 -0.00124 -0.00126 1.91156 A68 1.95600 -0.00072 0.00000 -0.01476 -0.01481 1.94119 A69 1.48338 0.00046 0.00000 0.00645 0.00642 1.48979 A70 2.15274 -0.00086 0.00000 -0.00759 -0.00824 2.14450 A71 2.06227 0.00015 0.00000 0.00199 0.00188 2.06415 A72 2.06466 0.00050 0.00000 0.00177 0.00149 2.06614 A73 0.83887 0.00010 0.00000 0.00045 0.00015 0.83902 A74 0.84309 0.00023 0.00000 0.00190 0.00165 0.84474 A75 2.25871 -0.00032 0.00000 0.00209 0.00183 2.26053 A76 0.79054 -0.00014 0.00000 -0.00677 -0.00699 0.78355 A77 2.01324 0.00297 0.00000 0.04143 0.04139 2.05463 A78 1.52055 -0.00065 0.00000 -0.00337 -0.00331 1.51724 A79 1.28775 0.00091 0.00000 0.02875 0.02873 1.31649 A80 1.48306 -0.00039 0.00000 0.00125 0.00127 1.48433 A81 2.00785 0.00100 0.00000 0.02283 0.02277 2.03063 A82 2.11211 -0.00054 0.00000 -0.00286 -0.00350 2.10861 A83 2.12352 0.00093 0.00000 -0.00231 -0.00387 2.11965 A84 2.03825 -0.00090 0.00000 -0.00507 -0.00570 2.03255 D1 3.13481 -0.00015 0.00000 -0.00307 -0.00297 3.13183 D2 0.08103 0.00245 0.00000 0.04579 0.04576 0.12679 D3 2.22218 0.00104 0.00000 0.02168 0.02192 2.24411 D4 1.87869 0.00105 0.00000 0.01959 0.01988 1.89858 D5 -0.15043 -0.00440 0.00000 -0.08539 -0.08518 -0.23560 D6 3.07898 -0.00179 0.00000 -0.03652 -0.03644 3.04254 D7 -1.06305 -0.00321 0.00000 -0.06064 -0.06028 -1.12333 D8 -1.40654 -0.00320 0.00000 -0.06273 -0.06232 -1.46886 D9 1.34336 -0.00110 0.00000 -0.02664 -0.02651 1.31685 D10 -1.71042 0.00151 0.00000 0.02222 0.02222 -1.68820 D11 0.43074 0.00009 0.00000 -0.00189 -0.00162 0.42912 D12 0.08725 0.00010 0.00000 -0.00398 -0.00366 0.08359 D13 -2.50187 -0.00092 0.00000 -0.01442 -0.01459 -2.51647 D14 -2.98530 -0.00080 0.00000 -0.00957 -0.00984 -2.99514 D15 -2.04829 -0.00148 0.00000 -0.02691 -0.02688 -2.07517 D16 2.00180 -0.00058 0.00000 -0.00754 -0.00759 1.99421 D17 -3.07457 -0.00014 0.00000 -0.00049 -0.00054 -3.07511 D18 2.72518 -0.00001 0.00000 0.00437 0.00422 2.72940 D19 -2.62099 -0.00069 0.00000 -0.01297 -0.01282 -2.63382 D20 1.42910 0.00021 0.00000 0.00640 0.00646 1.43556 D21 -1.99356 -0.00043 0.00000 -0.01064 -0.01073 -2.00429 D22 -2.47699 -0.00030 0.00000 -0.00578 -0.00597 -2.48296 D23 -1.53998 -0.00098 0.00000 -0.02312 -0.02301 -1.56299 D24 2.51011 -0.00008 0.00000 -0.00376 -0.00372 2.50639 D25 -3.13344 0.00067 0.00000 0.00182 0.00173 -3.13171 D26 0.13958 0.00384 0.00000 0.07968 0.07950 0.21909 D27 -1.42598 0.00302 0.00000 0.04984 0.04990 -1.37609 D28 -0.07952 -0.00191 0.00000 -0.04698 -0.04696 -0.12648 D29 -3.08968 0.00125 0.00000 0.03088 0.03081 -3.05888 D30 1.62794 0.00043 0.00000 0.00104 0.00120 1.62913 D31 -2.14006 -0.00189 0.00000 -0.04233 -0.04222 -2.18229 D32 1.13296 0.00127 0.00000 0.03552 0.03555 1.16850 D33 -0.43261 0.00045 0.00000 0.00568 0.00594 -0.42667 D34 -1.76482 -0.00216 0.00000 -0.04725 -0.04707 -1.81190 D35 1.50820 0.00100 0.00000 0.03060 0.03070 1.53890 D36 -0.05737 0.00018 0.00000 0.00076 0.00109 -0.05628 D37 -2.65073 -0.00040 0.00000 -0.00642 -0.00663 -2.65736 D38 -1.66049 0.00048 0.00000 0.00269 0.00255 -1.65794 D39 -2.14432 -0.00042 0.00000 -0.00793 -0.00792 -2.15224 D40 1.46842 -0.00050 0.00000 -0.00559 -0.00570 1.46272 D41 2.45866 0.00039 0.00000 0.00352 0.00348 2.46214 D42 1.97483 -0.00051 0.00000 -0.00711 -0.00698 1.96785 D43 -3.08406 -0.00023 0.00000 0.00009 0.00000 -3.08406 D44 -2.09382 0.00065 0.00000 0.00920 0.00918 -2.08464 D45 -2.57765 -0.00025 0.00000 -0.00143 -0.00128 -2.57893 D46 2.76300 -0.00079 0.00000 -0.00651 -0.00657 2.75643 D47 -2.52995 0.00010 0.00000 0.00260 0.00261 -2.52734 D48 -3.01378 -0.00080 0.00000 -0.00803 -0.00785 -3.02163 D49 2.43841 -0.00019 0.00000 -0.00415 -0.00399 2.43442 D50 -2.38629 -0.00077 0.00000 -0.01107 -0.01096 -2.39725 D51 3.13258 0.00001 0.00000 0.00010 0.00012 3.13269 D52 1.70047 0.00049 0.00000 0.00533 0.00537 1.70585 D53 -3.12423 -0.00008 0.00000 -0.00160 -0.00160 -3.12583 D54 2.39464 0.00069 0.00000 0.00957 0.00948 2.40412 D55 -3.13992 0.00002 0.00000 0.00040 0.00039 -3.13953 D56 -1.68144 -0.00056 0.00000 -0.00652 -0.00658 -1.68802 D57 -2.44575 0.00022 0.00000 0.00465 0.00450 -2.44126 D58 -1.01339 0.00147 0.00000 0.02210 0.02220 -0.99119 D59 2.63064 0.00067 0.00000 0.01216 0.01202 2.64266 D60 1.54479 0.00105 0.00000 0.02323 0.02309 1.56788 D61 2.03131 0.00150 0.00000 0.02715 0.02712 2.05843 D62 -1.41102 -0.00030 0.00000 -0.00806 -0.00812 -1.41914 D63 -2.49686 0.00008 0.00000 0.00300 0.00295 -2.49391 D64 -2.01035 0.00053 0.00000 0.00692 0.00698 -2.00337 D65 3.09837 0.00004 0.00000 -0.00136 -0.00129 3.09708 D66 2.01253 0.00042 0.00000 0.00971 0.00978 2.02231 D67 2.49905 0.00087 0.00000 0.01363 0.01380 2.51285 D68 -2.69951 -0.00006 0.00000 -0.00657 -0.00639 -2.70590 D69 2.49783 0.00031 0.00000 0.00450 0.00468 2.50251 D70 2.98434 0.00077 0.00000 0.00842 0.00871 2.99305 D71 -2.03924 0.00052 0.00000 -0.00331 -0.00272 -2.04196 D72 2.57604 0.00022 0.00000 0.00128 0.00113 2.57718 D73 3.01181 0.00079 0.00000 0.00819 0.00799 3.01981 D74 2.11921 0.00052 0.00000 0.00942 0.00942 2.12863 D75 -2.00179 0.00056 0.00000 0.00864 0.00849 -1.99329 D76 3.10498 0.00021 0.00000 -0.00134 -0.00123 3.10375 D77 -2.74243 0.00078 0.00000 0.00557 0.00563 -2.73681 D78 2.64816 0.00051 0.00000 0.00679 0.00705 2.65521 D79 -1.47284 0.00055 0.00000 0.00601 0.00612 -1.46672 D80 2.11575 -0.00072 0.00000 -0.01076 -0.01073 2.10502 D81 2.55152 -0.00015 0.00000 -0.00385 -0.00387 2.54765 D82 1.65892 -0.00042 0.00000 -0.00262 -0.00244 1.65648 D83 -2.46207 -0.00038 0.00000 -0.00340 -0.00337 -2.46544 D84 -2.02647 0.00055 0.00000 -0.00351 -0.00293 -2.02940 D85 -1.03976 0.00160 0.00000 0.02555 0.02563 -1.01412 D86 0.46693 -0.00058 0.00000 -0.00778 -0.00807 0.45887 D87 0.09751 -0.00032 0.00000 -0.00365 -0.00399 0.09353 D88 1.46628 -0.00318 0.00000 -0.05358 -0.05364 1.41264 D89 -1.58368 -0.00054 0.00000 -0.00388 -0.00406 -1.58774 D90 2.12789 0.00203 0.00000 0.04425 0.04414 2.17203 D91 1.75847 0.00228 0.00000 0.04838 0.04823 1.80669 D92 3.12724 -0.00057 0.00000 -0.00155 -0.00143 3.12580 D93 0.07727 0.00207 0.00000 0.04815 0.04815 0.12542 D94 -1.13530 -0.00117 0.00000 -0.03283 -0.03287 -1.16817 D95 -1.50472 -0.00092 0.00000 -0.02870 -0.02879 -1.53350 D96 -0.13595 -0.00377 0.00000 -0.07863 -0.07844 -0.21439 D97 3.09728 -0.00113 0.00000 -0.02893 -0.02886 3.06841 D98 -0.40966 -0.00015 0.00000 0.00057 0.00027 -0.40940 D99 -2.20227 -0.00110 0.00000 -0.02315 -0.02340 -2.22567 D100 1.09022 0.00312 0.00000 0.05978 0.05941 1.14962 D101 -0.06027 -0.00019 0.00000 0.00176 0.00147 -0.05881 D102 -1.85287 -0.00114 0.00000 -0.02196 -0.02221 -1.87508 D103 1.43961 0.00309 0.00000 0.06098 0.06061 1.50021 D104 -1.34278 0.00116 0.00000 0.02721 0.02707 -1.31571 D105 -3.13538 0.00021 0.00000 0.00349 0.00339 -3.13198 D106 0.15710 0.00444 0.00000 0.08642 0.08621 0.24331 D107 1.70707 -0.00150 0.00000 -0.02254 -0.02255 1.68452 D108 -0.08553 -0.00245 0.00000 -0.04626 -0.04622 -0.13176 D109 -3.07624 0.00177 0.00000 0.03667 0.03659 -3.03965 Item Value Threshold Converged? Maximum Force 0.007358 0.000450 NO RMS Force 0.001650 0.000300 NO Maximum Displacement 0.082151 0.001800 NO RMS Displacement 0.014702 0.001200 NO Predicted change in Energy=-8.852330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.082986 2.615188 0.710762 2 6 0 2.756021 1.986992 -0.328267 3 1 0 1.980737 2.135392 1.678414 4 1 0 1.824107 3.664246 0.663411 5 6 0 2.902029 2.556769 -1.585623 6 1 0 3.074041 0.956294 -0.190016 7 1 0 3.424012 2.040024 -2.379395 8 1 0 2.669770 3.599286 -1.745373 9 6 0 0.153700 2.151686 -0.167946 10 6 0 0.305316 2.737563 -1.416064 11 1 0 -0.355550 2.663365 0.637129 12 1 0 0.377211 1.104617 -0.023067 13 6 0 0.969419 2.115486 -2.464995 14 1 0 0.004528 3.775563 -1.537742 15 1 0 1.076212 2.608487 -3.425476 16 1 0 1.208380 1.060983 -2.435376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388232 0.000000 3 H 1.084901 2.156353 0.000000 4 H 1.081565 2.159878 1.841782 0.000000 5 C 2.438776 1.388131 3.417642 2.728841 0.000000 6 H 2.132023 1.087469 2.465080 3.102206 2.130452 7 H 3.417343 2.157812 4.307894 3.802166 1.081465 8 H 2.710233 2.148283 3.786829 2.553743 1.079957 9 C 2.170047 2.612451 2.597572 2.401927 3.118848 10 C 2.774612 2.784351 3.570076 2.736729 2.608516 11 H 2.440123 3.327363 2.611757 2.398616 3.945099 12 H 2.393741 2.555478 2.555158 3.019348 3.305303 13 C 3.402229 2.788201 4.265091 3.593894 2.168642 14 H 3.274481 3.497504 4.115730 2.858030 3.143767 15 H 4.257006 3.577809 5.204967 4.288703 2.592555 16 H 3.616444 2.773552 4.321361 4.093725 2.414105 6 7 8 9 10 6 H 0.000000 7 H 2.467860 0.000000 8 H 3.093216 1.844496 0.000000 9 C 3.155605 3.949420 3.303699 0.000000 10 C 3.513112 3.337789 2.538041 1.387097 0.000000 11 H 3.919230 4.875763 3.962931 1.081340 2.158205 12 H 2.706061 3.963618 3.800728 1.080417 2.147584 13 C 3.308881 2.457244 2.368694 2.437856 1.388621 14 H 4.380247 3.925984 2.679123 2.129688 1.087531 15 H 4.145994 2.632414 2.518701 3.416314 2.156079 16 H 2.921180 2.422949 3.009111 2.728227 2.159963 11 12 13 14 15 11 H 0.000000 12 H 1.844585 0.000000 13 C 3.417439 2.708427 0.000000 14 H 2.469150 3.093070 2.132292 0.000000 15 H 4.307866 3.785051 1.084886 2.464572 0.000000 16 H 3.801814 2.551858 1.081646 3.102250 1.841883 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 -1.642279 -0.345840 -0.268053 2 6 0 -1.103352 0.795860 0.309238 3 1 0 -2.432072 -0.900513 0.227503 4 1 0 -1.449270 -0.601316 -1.301138 5 6 0 -0.084846 1.530816 -0.281856 6 1 0 -1.404332 1.054798 1.321637 7 1 0 0.322174 2.411747 0.195492 8 1 0 0.191182 1.355830 -1.311175 9 6 0 0.087317 -1.529435 0.294716 10 6 0 1.095332 -0.795251 -0.312668 11 1 0 -0.336011 -2.404915 -0.178175 12 1 0 -0.171549 -1.354135 1.328910 13 6 0 1.647447 0.343492 0.258912 14 1 0 1.373419 -1.048235 -1.333153 15 1 0 2.429012 0.897691 -0.250005 16 1 0 1.479732 0.591197 1.298369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6135838 3.8165563 2.4208969 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6578559929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757699. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.538108787 A.U. after 12 cycles Convg = 0.7330D-08 -V/T = 2.0095 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 -0.012271537 -0.008015355 -0.012113395 2 6 0.030029145 0.009584102 0.005712080 3 1 0.000992750 0.000896009 0.001587681 4 1 0.008337202 0.003731642 0.003196447 5 6 -0.009404008 -0.007591883 -0.005648350 6 1 -0.000365760 -0.001739459 0.000407556 7 1 0.007798450 0.002205183 0.000129856 8 1 0.010958713 0.004586955 0.001523520 9 6 0.009423687 0.007827673 0.005854964 10 6 -0.030820787 -0.009643360 -0.006458239 11 1 -0.008389378 -0.002231533 -0.000356205 12 1 -0.010081317 -0.004174139 -0.001293179 13 6 0.012386573 0.007262643 0.012416320 14 1 0.000275446 0.001709592 -0.000397037 15 1 -0.000964840 -0.000929543 -0.001612351 16 1 -0.007904339 -0.003478526 -0.002949667 ------------------------------------------------------------------- Cartesian Forces: Max 0.030820787 RMS 0.008888879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005985019 RMS 0.001302609 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01170 0.00195 0.00410 0.00491 0.00591 Eigenvalues --- 0.00641 0.00682 0.00804 0.00816 0.00901 Eigenvalues --- 0.00919 0.00950 0.00970 0.01051 0.01073 Eigenvalues --- 0.01327 0.01406 0.01612 0.01799 0.01932 Eigenvalues --- 0.02627 0.02910 0.03082 0.03787 0.04816 Eigenvalues --- 0.05309 0.05349 0.06373 0.20014 0.22762 Eigenvalues --- 0.23005 0.25481 0.26085 0.27638 0.28023 Eigenvalues --- 0.28668 0.30781 0.30902 0.31380 0.32567 Eigenvalues --- 0.38159 0.38222 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 -0.29502 0.29210 -0.24398 0.24155 0.16845 D25 R13 R5 D7 D100 1 0.16425 0.13938 -0.13894 -0.13802 -0.13795 RFO step: Lambda0=3.266211090D-09 Lambda=-1.48347916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.545 Iteration 1 RMS(Cart)= 0.01444064 RMS(Int)= 0.00042018 Iteration 2 RMS(Cart)= 0.00019700 RMS(Int)= 0.00033266 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00033266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62338 -0.00028 0.00000 0.00277 0.00336 2.62674 R2 2.05017 0.00115 0.00000 0.00278 0.00299 2.05316 R3 2.04386 0.00062 0.00000 0.00268 0.00297 2.04683 R4 4.10080 -0.00069 0.00000 -0.03428 -0.03431 4.06649 R5 5.24326 -0.00100 0.00000 -0.02270 -0.02308 5.22017 R6 4.61116 0.00343 0.00000 0.05621 0.05599 4.66716 R7 4.52351 0.00085 0.00000 0.01720 0.01706 4.54057 R8 2.62319 0.00000 0.00000 0.00300 0.00278 2.62597 R9 2.05502 0.00160 0.00000 0.00230 0.00230 2.05732 R10 4.93682 0.00441 0.00000 0.06998 0.06986 5.00667 R11 5.26166 0.00437 0.00000 0.07541 0.07553 5.33720 R12 4.82915 0.00564 0.00000 0.11962 0.11960 4.94875 R13 5.26894 -0.00118 0.00000 -0.02631 -0.02668 5.24225 R14 5.24125 0.00068 0.00000 0.01847 0.01897 5.26022 R15 4.90870 -0.00041 0.00000 -0.02823 -0.02856 4.88014 R16 4.53898 0.00134 0.00000 0.02203 0.02216 4.56115 R17 5.17167 0.00097 0.00000 0.02558 0.02611 5.19778 R18 2.04367 0.00075 0.00000 0.00338 0.00357 2.04724 R19 2.04082 0.00059 0.00000 0.00269 0.00273 2.04355 R20 4.92938 0.00445 0.00000 0.07133 0.07117 5.00055 R21 4.09814 -0.00070 0.00000 -0.03472 -0.03475 4.06338 R22 4.89922 -0.00045 0.00000 -0.02819 -0.02853 4.87069 R23 4.56200 0.00123 0.00000 0.01850 0.01865 4.58065 R24 4.64352 0.00321 0.00000 0.04876 0.04861 4.69213 R25 4.79620 0.00599 0.00000 0.12679 0.12676 4.92297 R26 4.47618 0.00117 0.00000 0.02484 0.02467 4.50086 R27 2.62123 -0.00002 0.00000 0.00312 0.00291 2.62414 R28 2.04344 0.00068 0.00000 0.00333 0.00357 2.04701 R29 2.04169 0.00064 0.00000 0.00255 0.00255 2.04424 R30 2.62411 -0.00042 0.00000 0.00262 0.00325 2.62736 R31 2.05514 0.00160 0.00000 0.00231 0.00231 2.05745 R32 2.05014 0.00115 0.00000 0.00279 0.00299 2.05313 R33 2.04401 0.00064 0.00000 0.00267 0.00294 2.04695 A1 2.10963 -0.00035 0.00000 -0.00333 -0.00404 2.10558 A2 2.12021 0.00030 0.00000 -0.00643 -0.00819 2.11203 A3 2.06105 0.00215 0.00000 0.03919 0.03914 2.10019 A4 2.03247 -0.00061 0.00000 -0.00661 -0.00738 2.02509 A5 2.26896 -0.00013 0.00000 0.00377 0.00351 2.27247 A6 1.51222 -0.00035 0.00000 -0.00010 -0.00003 1.51219 A7 1.49792 -0.00018 0.00000 0.00242 0.00244 1.50036 A8 1.30811 0.00100 0.00000 0.03199 0.03209 1.34020 A9 2.01318 0.00098 0.00000 0.02706 0.02708 2.04027 A10 0.84427 0.00002 0.00000 -0.00040 -0.00072 0.84355 A11 0.84503 0.00015 0.00000 0.00175 0.00149 0.84651 A12 0.78282 -0.00020 0.00000 -0.00718 -0.00745 0.77538 A13 2.14504 -0.00063 0.00000 -0.00763 -0.00835 2.13669 A14 2.06635 0.00026 0.00000 0.00033 0.00000 2.06635 A15 1.81529 -0.00210 0.00000 -0.03696 -0.03724 1.77805 A16 2.03663 -0.00225 0.00000 -0.04609 -0.04632 1.99031 A17 2.06398 0.00011 0.00000 0.00135 0.00126 2.06523 A18 1.70569 -0.00021 0.00000 -0.00495 -0.00504 1.70065 A19 1.92604 -0.00051 0.00000 -0.01383 -0.01395 1.91209 A20 1.92118 -0.00001 0.00000 -0.00313 -0.00315 1.91803 A21 2.16828 -0.00020 0.00000 -0.00688 -0.00695 2.16133 A22 1.50052 0.00028 0.00000 0.00411 0.00410 1.50462 A23 1.90550 0.00030 0.00000 0.00330 0.00331 1.90881 A24 1.51409 0.00015 0.00000 0.00235 0.00244 1.51653 A25 0.93457 -0.00050 0.00000 -0.00407 -0.00431 0.93026 A26 1.06081 -0.00058 0.00000 -0.01088 -0.01106 1.04975 A27 0.82360 -0.00077 0.00000 -0.01616 -0.01613 0.80747 A28 0.79828 -0.00030 0.00000 -0.00815 -0.00842 0.78986 A29 1.05981 -0.00065 0.00000 -0.00971 -0.00993 1.04988 A30 0.99563 -0.00075 0.00000 -0.01533 -0.01546 0.98017 A31 2.11703 -0.00008 0.00000 -0.00363 -0.00443 2.11260 A32 2.10319 -0.00013 0.00000 -0.00475 -0.00566 2.09753 A33 2.18575 0.00004 0.00000 0.00424 0.00423 2.18999 A34 2.04484 -0.00029 0.00000 -0.00661 -0.00800 2.03683 A35 2.16676 0.00123 0.00000 0.03428 0.03424 2.20100 A36 1.39851 0.00143 0.00000 0.03483 0.03510 1.43362 A37 1.35329 0.00182 0.00000 0.04464 0.04470 1.39799 A38 1.29149 0.00071 0.00000 0.02701 0.02721 1.31870 A39 1.97705 0.00085 0.00000 0.02812 0.02807 2.00512 A40 0.85487 -0.00034 0.00000 -0.00399 -0.00418 0.85069 A41 0.88594 -0.00050 0.00000 -0.01054 -0.01075 0.87518 A42 0.75025 0.00016 0.00000 0.00110 0.00096 0.75121 A43 0.85342 -0.00031 0.00000 -0.00375 -0.00394 0.84948 A44 0.88691 -0.00049 0.00000 -0.01072 -0.01094 0.87597 A45 2.14675 0.00139 0.00000 0.03794 0.03791 2.18466 A46 0.75068 0.00015 0.00000 0.00101 0.00086 0.75154 A47 2.17166 0.00012 0.00000 0.00572 0.00572 2.17737 A48 1.37455 0.00156 0.00000 0.03864 0.03890 1.41345 A49 1.32131 0.00055 0.00000 0.02312 0.02330 1.34461 A50 1.34061 0.00194 0.00000 0.04758 0.04768 1.38829 A51 2.00425 0.00065 0.00000 0.02386 0.02378 2.02803 A52 2.11944 -0.00005 0.00000 -0.00354 -0.00445 2.11499 A53 2.10295 -0.00017 0.00000 -0.00476 -0.00564 2.09731 A54 2.04449 -0.00027 0.00000 -0.00611 -0.00751 2.03698 A55 0.93847 -0.00051 0.00000 -0.00472 -0.00494 0.93353 A56 1.06736 -0.00069 0.00000 -0.01099 -0.01119 1.05617 A57 1.82642 -0.00216 0.00000 -0.03879 -0.03904 1.78738 A58 1.88080 0.00036 0.00000 0.00564 0.00564 1.88643 A59 0.80371 -0.00032 0.00000 -0.00893 -0.00920 0.79451 A60 0.82609 -0.00080 0.00000 -0.01668 -0.01664 0.80945 A61 2.14652 -0.00012 0.00000 -0.00459 -0.00466 2.14186 A62 1.07060 -0.00063 0.00000 -0.01234 -0.01251 1.05809 A63 1.00820 -0.00083 0.00000 -0.01749 -0.01759 0.99061 A64 2.04907 -0.00233 0.00000 -0.04830 -0.04851 2.00056 A65 1.48601 0.00022 0.00000 0.00483 0.00493 1.49094 A66 1.70926 -0.00022 0.00000 -0.00557 -0.00564 1.70362 A67 1.91156 0.00001 0.00000 -0.00181 -0.00184 1.90972 A68 1.94119 -0.00059 0.00000 -0.01588 -0.01597 1.92522 A69 1.48979 0.00032 0.00000 0.00541 0.00543 1.49522 A70 2.14450 -0.00059 0.00000 -0.00752 -0.00826 2.13624 A71 2.06415 0.00008 0.00000 0.00097 0.00086 2.06501 A72 2.06614 0.00025 0.00000 0.00037 0.00008 2.06622 A73 0.83902 0.00006 0.00000 0.00045 0.00016 0.83918 A74 0.84474 0.00017 0.00000 0.00194 0.00166 0.84640 A75 2.26053 -0.00011 0.00000 0.00455 0.00431 2.26484 A76 0.78355 -0.00022 0.00000 -0.00734 -0.00758 0.77596 A77 2.05463 0.00223 0.00000 0.04052 0.04050 2.09512 A78 1.51724 -0.00038 0.00000 -0.00071 -0.00064 1.51660 A79 1.31649 0.00094 0.00000 0.03076 0.03082 1.34731 A80 1.48433 -0.00018 0.00000 0.00304 0.00310 1.48744 A81 2.03063 0.00088 0.00000 0.02508 0.02507 2.05570 A82 2.10861 -0.00037 0.00000 -0.00354 -0.00430 2.10431 A83 2.11965 0.00031 0.00000 -0.00652 -0.00820 2.11146 A84 2.03255 -0.00063 0.00000 -0.00675 -0.00750 2.02505 D1 3.13183 -0.00008 0.00000 -0.00220 -0.00213 3.12971 D2 0.12679 0.00207 0.00000 0.04934 0.04925 0.17604 D3 2.24411 0.00097 0.00000 0.02482 0.02502 2.26913 D4 1.89858 0.00095 0.00000 0.02244 0.02271 1.92129 D5 -0.23560 -0.00371 0.00000 -0.09041 -0.09006 -0.32566 D6 3.04254 -0.00155 0.00000 -0.03888 -0.03868 3.00385 D7 -1.12333 -0.00266 0.00000 -0.06340 -0.06291 -1.18624 D8 -1.46886 -0.00268 0.00000 -0.06578 -0.06522 -1.53408 D9 1.31685 -0.00097 0.00000 -0.02909 -0.02896 1.28789 D10 -1.68820 0.00118 0.00000 0.02244 0.02241 -1.66578 D11 0.42912 0.00008 0.00000 -0.00207 -0.00181 0.42731 D12 0.08359 0.00006 0.00000 -0.00445 -0.00412 0.07947 D13 -2.51647 -0.00076 0.00000 -0.01398 -0.01415 -2.53061 D14 -2.99514 -0.00062 0.00000 -0.00942 -0.00964 -3.00478 D15 -2.07517 -0.00122 0.00000 -0.02651 -0.02652 -2.10169 D16 1.99421 -0.00044 0.00000 -0.00702 -0.00707 1.98714 D17 -3.07511 -0.00009 0.00000 -0.00106 -0.00109 -3.07620 D18 2.72940 0.00005 0.00000 0.00350 0.00342 2.73282 D19 -2.63382 -0.00055 0.00000 -0.01359 -0.01346 -2.64728 D20 1.43556 0.00024 0.00000 0.00590 0.00599 1.44155 D21 -2.00429 -0.00046 0.00000 -0.01209 -0.01219 -2.01648 D22 -2.48296 -0.00032 0.00000 -0.00754 -0.00768 -2.49064 D23 -1.56299 -0.00092 0.00000 -0.02463 -0.02456 -1.58755 D24 2.50639 -0.00014 0.00000 -0.00514 -0.00512 2.50127 D25 -3.13171 0.00040 0.00000 0.00079 0.00074 -3.13097 D26 0.21909 0.00331 0.00000 0.08703 0.08682 0.30591 D27 -1.37609 0.00242 0.00000 0.05097 0.05103 -1.32505 D28 -0.12648 -0.00174 0.00000 -0.05075 -0.05070 -0.17718 D29 -3.05888 0.00117 0.00000 0.03549 0.03538 -3.02350 D30 1.62913 0.00027 0.00000 -0.00057 -0.00040 1.62873 D31 -2.18229 -0.00164 0.00000 -0.04416 -0.04400 -2.22629 D32 1.16850 0.00128 0.00000 0.04207 0.04208 1.21058 D33 -0.42667 0.00038 0.00000 0.00601 0.00629 -0.42038 D34 -1.81190 -0.00184 0.00000 -0.04826 -0.04808 -1.85998 D35 1.53890 0.00108 0.00000 0.03797 0.03800 1.57689 D36 -0.05628 0.00018 0.00000 0.00192 0.00221 -0.05406 D37 -2.65736 -0.00033 0.00000 -0.00773 -0.00796 -2.66532 D38 -1.65794 0.00026 0.00000 0.00070 0.00051 -1.65743 D39 -2.15224 -0.00038 0.00000 -0.00773 -0.00768 -2.15991 D40 1.46272 -0.00034 0.00000 -0.00535 -0.00546 1.45726 D41 2.46214 0.00024 0.00000 0.00308 0.00301 2.46515 D42 1.96785 -0.00039 0.00000 -0.00535 -0.00518 1.96267 D43 -3.08406 -0.00009 0.00000 -0.00002 -0.00013 -3.08419 D44 -2.08464 0.00050 0.00000 0.00840 0.00834 -2.07630 D45 -2.57893 -0.00013 0.00000 -0.00002 0.00015 -2.57878 D46 2.75643 -0.00046 0.00000 -0.00610 -0.00614 2.75028 D47 -2.52734 0.00013 0.00000 0.00233 0.00233 -2.52501 D48 -3.02163 -0.00051 0.00000 -0.00610 -0.00586 -3.02749 D49 2.43442 -0.00016 0.00000 -0.00351 -0.00338 2.43104 D50 -2.39725 -0.00054 0.00000 -0.01004 -0.00991 -2.40716 D51 3.13269 0.00000 0.00000 0.00003 0.00006 3.13275 D52 1.70585 0.00032 0.00000 0.00480 0.00481 1.71066 D53 -3.12583 -0.00007 0.00000 -0.00173 -0.00172 -3.12755 D54 2.40412 0.00048 0.00000 0.00834 0.00824 2.41236 D55 -3.13953 0.00002 0.00000 0.00055 0.00053 -3.13900 D56 -1.68802 -0.00036 0.00000 -0.00599 -0.00599 -1.69401 D57 -2.44126 0.00018 0.00000 0.00409 0.00397 -2.43729 D58 -0.99119 0.00114 0.00000 0.02260 0.02277 -0.96842 D59 2.64266 0.00052 0.00000 0.01294 0.01281 2.65547 D60 1.56788 0.00096 0.00000 0.02481 0.02471 1.59259 D61 2.05843 0.00123 0.00000 0.02698 0.02698 2.08540 D62 -1.41914 -0.00032 0.00000 -0.00793 -0.00799 -1.42713 D63 -2.49391 0.00012 0.00000 0.00395 0.00390 -2.49001 D64 -2.00337 0.00040 0.00000 0.00612 0.00617 -1.99720 D65 3.09708 0.00001 0.00000 -0.00088 -0.00083 3.09626 D66 2.02231 0.00044 0.00000 0.01100 0.01107 2.03337 D67 2.51285 0.00072 0.00000 0.01317 0.01334 2.52619 D68 -2.70590 -0.00012 0.00000 -0.00575 -0.00562 -2.71152 D69 2.50251 0.00031 0.00000 0.00613 0.00627 2.50878 D70 2.99305 0.00059 0.00000 0.00830 0.00854 3.00159 D71 -2.04196 0.00031 0.00000 -0.00283 -0.00218 -2.04414 D72 2.57718 0.00011 0.00000 -0.00002 -0.00019 2.57698 D73 3.01981 0.00050 0.00000 0.00651 0.00626 3.02607 D74 2.12863 0.00045 0.00000 0.00969 0.00966 2.13829 D75 -1.99329 0.00044 0.00000 0.00717 0.00699 -1.98631 D76 3.10375 0.00006 0.00000 -0.00135 -0.00123 3.10251 D77 -2.73681 0.00044 0.00000 0.00518 0.00522 -2.73159 D78 2.65521 0.00040 0.00000 0.00836 0.00862 2.66382 D79 -1.46672 0.00038 0.00000 0.00584 0.00594 -1.46078 D80 2.10502 -0.00056 0.00000 -0.00988 -0.00982 2.09521 D81 2.54765 -0.00017 0.00000 -0.00335 -0.00336 2.54429 D82 1.65648 -0.00022 0.00000 -0.00017 0.00004 1.65652 D83 -2.46544 -0.00024 0.00000 -0.00269 -0.00264 -2.46808 D84 -2.02940 0.00033 0.00000 -0.00279 -0.00217 -2.03158 D85 -1.01412 0.00125 0.00000 0.02560 0.02573 -0.98840 D86 0.45887 -0.00049 0.00000 -0.00834 -0.00866 0.45020 D87 0.09353 -0.00031 0.00000 -0.00502 -0.00532 0.08820 D88 1.41264 -0.00256 0.00000 -0.05442 -0.05451 1.35813 D89 -1.58774 -0.00038 0.00000 -0.00280 -0.00300 -1.59074 D90 2.17203 0.00176 0.00000 0.04738 0.04721 2.21924 D91 1.80669 0.00194 0.00000 0.05070 0.05055 1.85724 D92 3.12580 -0.00032 0.00000 0.00130 0.00137 3.12717 D93 0.12542 0.00186 0.00000 0.05293 0.05288 0.17830 D94 -1.16817 -0.00119 0.00000 -0.04009 -0.04011 -1.20828 D95 -1.53350 -0.00101 0.00000 -0.03677 -0.03677 -1.57027 D96 -0.21439 -0.00327 0.00000 -0.08617 -0.08596 -0.30035 D97 3.06841 -0.00109 0.00000 -0.03454 -0.03444 3.03397 D98 -0.40940 -0.00013 0.00000 0.00058 0.00031 -0.40909 D99 -2.22567 -0.00102 0.00000 -0.02627 -0.02647 -2.25214 D100 1.14962 0.00259 0.00000 0.06114 0.06066 1.21029 D101 -0.05881 -0.00013 0.00000 0.00242 0.00211 -0.05670 D102 -1.87508 -0.00103 0.00000 -0.02443 -0.02467 -1.89975 D103 1.50021 0.00259 0.00000 0.06299 0.06246 1.56268 D104 -1.31571 0.00102 0.00000 0.02968 0.02955 -1.28616 D105 -3.13198 0.00012 0.00000 0.00284 0.00277 -3.12921 D106 0.24331 0.00374 0.00000 0.09025 0.08991 0.33322 D107 1.68452 -0.00118 0.00000 -0.02195 -0.02194 1.66258 D108 -0.13176 -0.00207 0.00000 -0.04880 -0.04871 -0.18047 D109 -3.03965 0.00154 0.00000 0.03861 0.03842 -3.00123 Item Value Threshold Converged? Maximum Force 0.005985 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.078852 0.001800 NO RMS Displacement 0.014471 0.001200 NO Predicted change in Energy=-7.252236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.071491 2.607430 0.687661 2 6 0 2.781813 1.989477 -0.334934 3 1 0 1.978925 2.134886 1.661611 4 1 0 1.845753 3.666100 0.649620 5 6 0 2.912005 2.553632 -1.598176 6 1 0 3.098362 0.957269 -0.194986 7 1 0 3.462792 2.047649 -2.381928 8 1 0 2.710728 3.605647 -1.747115 9 6 0 0.143735 2.155748 -0.155178 10 6 0 0.278737 2.734723 -1.410116 11 1 0 -0.397277 2.656770 0.638340 12 1 0 0.338860 1.100405 -0.019556 13 6 0 0.981655 2.122087 -2.441440 14 1 0 -0.022481 3.773535 -1.534713 15 1 0 1.078317 2.607351 -3.408700 16 1 0 1.189504 1.059232 -2.420015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390009 0.000000 3 H 1.086484 2.156842 0.000000 4 H 1.083137 2.157920 1.840238 0.000000 5 C 2.436064 1.389604 3.416460 2.725265 0.000000 6 H 2.134611 1.088688 2.467160 3.101638 2.133552 7 H 3.416350 2.158078 4.308095 3.797958 1.083352 8 H 2.707987 2.147397 3.783925 2.548760 1.081402 9 C 2.151891 2.649418 2.582456 2.413654 3.147042 10 C 2.762397 2.824322 3.561734 2.750548 2.646179 11 H 2.469753 3.391041 2.639277 2.459686 3.995496 12 H 2.402767 2.618765 2.566376 3.049805 3.350370 13 C 3.348816 2.774080 4.222528 3.561642 2.150250 14 H 3.268556 3.533609 4.111847 2.876308 3.178584 15 H 4.215040 3.568151 5.171303 4.263786 2.577459 16 H 3.582243 2.783588 4.294170 4.080329 2.423976 6 7 8 9 10 6 H 0.000000 7 H 2.470719 0.000000 8 H 3.094070 1.842809 0.000000 9 C 3.188692 3.998280 3.350511 0.000000 10 C 3.547699 3.399220 2.605122 1.388634 0.000000 11 H 3.975202 4.938946 4.031186 1.083231 2.158528 12 H 2.768775 4.029519 3.858297 1.081765 2.146687 13 C 3.299062 2.482967 2.381750 2.435208 1.390340 14 H 4.412016 3.980400 2.746586 2.132599 1.088755 15 H 4.138999 2.655796 2.534212 3.415083 2.156360 16 H 2.933409 2.479165 3.041570 2.724971 2.157930 11 12 13 14 15 11 H 0.000000 12 H 1.843095 0.000000 13 C 3.416488 2.706020 0.000000 14 H 2.471800 3.093847 2.134882 0.000000 15 H 4.307941 3.782060 1.086469 2.466488 0.000000 16 H 3.797834 2.547056 1.083199 3.101629 1.840253 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 -1.572965 -0.503741 -0.267118 2 6 0 -1.188840 0.704210 0.303344 3 1 0 -2.315195 -1.133091 0.216060 4 1 0 -1.378483 -0.714443 -1.311611 5 6 0 -0.233538 1.531025 -0.275252 6 1 0 -1.518430 0.926055 1.316950 7 1 0 0.056173 2.463547 0.193920 8 1 0 0.035489 1.406134 -1.315184 9 6 0 0.235649 -1.529616 0.287075 10 6 0 1.181838 -0.704594 -0.306536 11 1 0 -0.067858 -2.459841 -0.177634 12 1 0 -0.019108 -1.401596 1.330591 13 6 0 1.577529 0.502331 0.258978 14 1 0 1.490170 -0.923562 -1.327501 15 1 0 2.312305 1.130374 -0.237087 16 1 0 1.406906 0.708733 1.308553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5542825 3.8426265 2.4111732 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2860494303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757699. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.545302160 A.U. after 13 cycles Convg = 0.7449D-08 -V/T = 2.0097 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 -0.010507392 -0.006371969 -0.009129743 2 6 0.022947060 0.007437915 0.005258932 3 1 0.000867164 0.001088811 0.000681611 4 1 0.006619631 0.002337231 0.002720248 5 6 -0.009051738 -0.006159916 -0.005626519 6 1 -0.000520385 -0.000950461 0.000173988 7 1 0.005766681 0.001999689 0.000386609 8 1 0.009080823 0.003430274 0.001191294 9 6 0.009004072 0.006412807 0.005815643 10 6 -0.023575249 -0.007478182 -0.005762753 11 1 -0.006223532 -0.002027925 -0.000589397 12 1 -0.008363531 -0.003119985 -0.000988125 13 6 0.010650539 0.005830252 0.009318162 14 1 0.000400046 0.000905081 -0.000203219 15 1 -0.000855765 -0.001148586 -0.000728697 16 1 -0.006238425 -0.002185035 -0.002518035 ------------------------------------------------------------------- Cartesian Forces: Max 0.023575249 RMS 0.007073227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004602154 RMS 0.000995418 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01167 0.00195 0.00449 0.00491 0.00590 Eigenvalues --- 0.00639 0.00681 0.00802 0.00811 0.00898 Eigenvalues --- 0.00928 0.00945 0.00969 0.01050 0.01078 Eigenvalues --- 0.01326 0.01404 0.01605 0.01783 0.01935 Eigenvalues --- 0.02615 0.02898 0.03072 0.03772 0.04751 Eigenvalues --- 0.05280 0.05291 0.06306 0.19920 0.22732 Eigenvalues --- 0.22938 0.25452 0.26039 0.27601 0.27890 Eigenvalues --- 0.28534 0.30740 0.30854 0.31239 0.32472 Eigenvalues --- 0.38158 0.38220 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.29606 -0.29366 0.24482 -0.24279 -0.16684 D25 R13 R5 D100 D7 1 -0.16278 -0.14248 0.14173 0.13579 0.13537 RFO step: Lambda0=1.616083676D-07 Lambda=-1.08219835D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.596 Iteration 1 RMS(Cart)= 0.01399013 RMS(Int)= 0.00048221 Iteration 2 RMS(Cart)= 0.00022875 RMS(Int)= 0.00038458 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00038458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62674 -0.00009 0.00000 0.00431 0.00489 2.63163 R2 2.05316 0.00050 0.00000 0.00166 0.00187 2.05503 R3 2.04683 0.00026 0.00000 0.00230 0.00263 2.04946 R4 4.06649 -0.00080 0.00000 -0.04702 -0.04710 4.01939 R5 5.22017 -0.00064 0.00000 -0.02630 -0.02673 5.19344 R6 4.66716 0.00233 0.00000 0.04424 0.04397 4.71113 R7 4.54057 0.00067 0.00000 0.01573 0.01557 4.55614 R8 2.62597 0.00037 0.00000 0.00508 0.00488 2.63086 R9 2.05732 0.00077 0.00000 0.00126 0.00126 2.05858 R10 5.00667 0.00304 0.00000 0.05842 0.05825 5.06492 R11 5.33720 0.00320 0.00000 0.07098 0.07112 5.40832 R12 4.94875 0.00432 0.00000 0.11947 0.11947 5.06821 R13 5.24225 -0.00077 0.00000 -0.02943 -0.02983 5.21242 R14 5.26022 0.00071 0.00000 0.02114 0.02169 5.28191 R15 4.88014 -0.00067 0.00000 -0.03579 -0.03611 4.84402 R16 4.56115 0.00088 0.00000 0.01525 0.01535 4.57650 R17 5.19778 0.00094 0.00000 0.02884 0.02944 5.22722 R18 2.04724 0.00042 0.00000 0.00320 0.00342 2.05066 R19 2.04355 0.00037 0.00000 0.00308 0.00327 2.04682 R20 5.00055 0.00308 0.00000 0.06065 0.06044 5.06100 R21 4.06338 -0.00082 0.00000 -0.04578 -0.04586 4.01753 R22 4.87069 -0.00069 0.00000 -0.03391 -0.03422 4.83647 R23 4.58065 0.00078 0.00000 0.01197 0.01210 4.59275 R24 4.69213 0.00214 0.00000 0.03749 0.03729 4.72941 R25 4.92297 0.00460 0.00000 0.12799 0.12799 5.05096 R26 4.50086 0.00092 0.00000 0.02514 0.02494 4.52580 R27 2.62414 0.00035 0.00000 0.00551 0.00531 2.62945 R28 2.04701 0.00036 0.00000 0.00317 0.00346 2.05047 R29 2.04424 0.00042 0.00000 0.00290 0.00303 2.04727 R30 2.62736 -0.00015 0.00000 0.00410 0.00472 2.63208 R31 2.05745 0.00078 0.00000 0.00127 0.00127 2.05872 R32 2.05313 0.00050 0.00000 0.00167 0.00187 2.05500 R33 2.04695 0.00029 0.00000 0.00237 0.00266 2.04961 A1 2.10558 -0.00028 0.00000 -0.00587 -0.00675 2.09883 A2 2.11203 -0.00004 0.00000 -0.01001 -0.01190 2.10012 A3 2.10019 0.00157 0.00000 0.03979 0.03975 2.13994 A4 2.02509 -0.00043 0.00000 -0.00860 -0.00956 2.01554 A5 2.27247 0.00002 0.00000 0.00712 0.00691 2.27938 A6 1.51219 -0.00017 0.00000 0.00300 0.00311 1.51530 A7 1.50036 -0.00006 0.00000 0.00450 0.00460 1.50496 A8 1.34020 0.00090 0.00000 0.03372 0.03389 1.37409 A9 2.04027 0.00083 0.00000 0.02983 0.02987 2.07013 A10 0.84355 0.00004 0.00000 0.00034 0.00002 0.84358 A11 0.84651 0.00013 0.00000 0.00220 0.00189 0.84840 A12 0.77538 -0.00020 0.00000 -0.00692 -0.00722 0.76815 A13 2.13669 -0.00044 0.00000 -0.00894 -0.00982 2.12687 A14 2.06635 0.00011 0.00000 -0.00038 -0.00076 2.06559 A15 1.77805 -0.00151 0.00000 -0.03666 -0.03696 1.74109 A16 1.99031 -0.00169 0.00000 -0.04585 -0.04611 1.94420 A17 2.06523 0.00005 0.00000 0.00034 0.00023 2.06547 A18 1.70065 -0.00015 0.00000 -0.00645 -0.00658 1.69407 A19 1.91209 -0.00042 0.00000 -0.01586 -0.01604 1.89605 A20 1.91803 -0.00006 0.00000 -0.00400 -0.00403 1.91400 A21 2.16133 -0.00019 0.00000 -0.00832 -0.00840 2.15293 A22 1.50462 0.00016 0.00000 0.00265 0.00269 1.50731 A23 1.90881 0.00019 0.00000 0.00182 0.00183 1.91065 A24 1.51653 0.00014 0.00000 0.00119 0.00130 1.51783 A25 0.93026 -0.00026 0.00000 -0.00263 -0.00290 0.92736 A26 1.04975 -0.00040 0.00000 -0.00938 -0.00960 1.04014 A27 0.80747 -0.00052 0.00000 -0.01512 -0.01518 0.79229 A28 0.78986 -0.00030 0.00000 -0.00848 -0.00876 0.78109 A29 1.04988 -0.00040 0.00000 -0.00868 -0.00896 1.04092 A30 0.98017 -0.00052 0.00000 -0.01419 -0.01436 0.96582 A31 2.11260 -0.00009 0.00000 -0.00578 -0.00671 2.10589 A32 2.09753 -0.00020 0.00000 -0.00689 -0.00806 2.08947 A33 2.18999 0.00004 0.00000 0.00683 0.00683 2.19681 A34 2.03683 -0.00032 0.00000 -0.01081 -0.01252 2.02432 A35 2.20100 0.00102 0.00000 0.03509 0.03505 2.23604 A36 1.43362 0.00115 0.00000 0.03553 0.03583 1.46944 A37 1.39799 0.00146 0.00000 0.04362 0.04372 1.44172 A38 1.31870 0.00073 0.00000 0.03186 0.03213 1.35082 A39 2.00512 0.00078 0.00000 0.03400 0.03397 2.03909 A40 0.85069 -0.00025 0.00000 -0.00342 -0.00365 0.84704 A41 0.87518 -0.00041 0.00000 -0.00927 -0.00953 0.86565 A42 0.75121 0.00006 0.00000 0.00116 0.00098 0.75219 A43 0.84948 -0.00024 0.00000 -0.00292 -0.00315 0.84633 A44 0.87597 -0.00041 0.00000 -0.00941 -0.00969 0.86628 A45 2.18466 0.00113 0.00000 0.03947 0.03945 2.22411 A46 0.75154 0.00005 0.00000 0.00128 0.00109 0.75263 A47 2.17737 0.00010 0.00000 0.00889 0.00888 2.18626 A48 1.41345 0.00126 0.00000 0.03973 0.04002 1.45348 A49 1.34461 0.00059 0.00000 0.02771 0.02794 1.37255 A50 1.38829 0.00156 0.00000 0.04726 0.04741 1.43570 A51 2.02803 0.00061 0.00000 0.02960 0.02954 2.05757 A52 2.11499 -0.00008 0.00000 -0.00601 -0.00710 2.10789 A53 2.09731 -0.00022 0.00000 -0.00691 -0.00806 2.08925 A54 2.03698 -0.00030 0.00000 -0.01031 -0.01206 2.02491 A55 0.93353 -0.00028 0.00000 -0.00334 -0.00359 0.92994 A56 1.05617 -0.00044 0.00000 -0.01008 -0.01033 1.04583 A57 1.78738 -0.00156 0.00000 -0.03818 -0.03844 1.74894 A58 1.88643 0.00025 0.00000 0.00467 0.00465 1.89108 A59 0.79451 -0.00033 0.00000 -0.00934 -0.00963 0.78488 A60 0.80945 -0.00054 0.00000 -0.01575 -0.01580 0.79365 A61 2.14186 -0.00012 0.00000 -0.00542 -0.00551 2.13634 A62 1.05809 -0.00045 0.00000 -0.01114 -0.01136 1.04673 A63 0.99061 -0.00059 0.00000 -0.01667 -0.01680 0.97381 A64 2.00056 -0.00177 0.00000 -0.04799 -0.04823 1.95233 A65 1.49094 0.00021 0.00000 0.00423 0.00435 1.49529 A66 1.70362 -0.00017 0.00000 -0.00750 -0.00761 1.69602 A67 1.90972 -0.00003 0.00000 -0.00219 -0.00224 1.90748 A68 1.92522 -0.00049 0.00000 -0.01848 -0.01864 1.90658 A69 1.49522 0.00020 0.00000 0.00457 0.00462 1.49984 A70 2.13624 -0.00042 0.00000 -0.00874 -0.00965 2.12659 A71 2.06501 0.00003 0.00000 -0.00008 -0.00021 2.06480 A72 2.06622 0.00011 0.00000 -0.00036 -0.00068 2.06555 A73 0.83918 0.00008 0.00000 0.00111 0.00083 0.84000 A74 0.84640 0.00014 0.00000 0.00213 0.00180 0.84819 A75 2.26484 0.00005 0.00000 0.00798 0.00778 2.27262 A76 0.77596 -0.00021 0.00000 -0.00718 -0.00747 0.76850 A77 2.09512 0.00164 0.00000 0.04095 0.04095 2.13608 A78 1.51660 -0.00020 0.00000 0.00260 0.00269 1.51929 A79 1.34731 0.00085 0.00000 0.03164 0.03176 1.37907 A80 1.48744 -0.00005 0.00000 0.00544 0.00559 1.49303 A81 2.05570 0.00075 0.00000 0.02688 0.02686 2.08256 A82 2.10431 -0.00029 0.00000 -0.00608 -0.00701 2.09730 A83 2.11146 -0.00003 0.00000 -0.00963 -0.01141 2.10005 A84 2.02505 -0.00044 0.00000 -0.00891 -0.00983 2.01522 D1 3.12971 -0.00004 0.00000 -0.00173 -0.00169 3.12802 D2 0.17604 0.00168 0.00000 0.05420 0.05403 0.23006 D3 2.26913 0.00086 0.00000 0.02899 0.02910 2.29823 D4 1.92129 0.00085 0.00000 0.02672 0.02689 1.94818 D5 -0.32566 -0.00296 0.00000 -0.09555 -0.09505 -0.42071 D6 3.00385 -0.00124 0.00000 -0.03963 -0.03933 2.96452 D7 -1.18624 -0.00205 0.00000 -0.06483 -0.06426 -1.25050 D8 -1.53408 -0.00207 0.00000 -0.06711 -0.06647 -1.60056 D9 1.28789 -0.00081 0.00000 -0.03232 -0.03214 1.25575 D10 -1.66578 0.00091 0.00000 0.02361 0.02358 -1.64220 D11 0.42731 0.00009 0.00000 -0.00160 -0.00135 0.42596 D12 0.07947 0.00008 0.00000 -0.00387 -0.00356 0.07591 D13 -2.53061 -0.00057 0.00000 -0.01238 -0.01256 -2.54317 D14 -3.00478 -0.00044 0.00000 -0.00829 -0.00846 -3.01324 D15 -2.10169 -0.00092 0.00000 -0.02523 -0.02529 -2.12698 D16 1.98714 -0.00030 0.00000 -0.00578 -0.00583 1.98131 D17 -3.07620 -0.00006 0.00000 -0.00143 -0.00146 -3.07766 D18 2.73282 0.00007 0.00000 0.00266 0.00264 2.73546 D19 -2.64728 -0.00041 0.00000 -0.01429 -0.01420 -2.66147 D20 1.44155 0.00021 0.00000 0.00517 0.00527 1.44682 D21 -2.01648 -0.00043 0.00000 -0.01268 -0.01281 -2.02928 D22 -2.49064 -0.00030 0.00000 -0.00859 -0.00871 -2.49935 D23 -1.58755 -0.00078 0.00000 -0.02553 -0.02554 -1.61309 D24 2.50127 -0.00016 0.00000 -0.00607 -0.00608 2.49519 D25 -3.13097 0.00023 0.00000 0.00111 0.00107 -3.12990 D26 0.30591 0.00274 0.00000 0.09634 0.09603 0.40193 D27 -1.32505 0.00186 0.00000 0.05331 0.05334 -1.27171 D28 -0.17718 -0.00148 0.00000 -0.05485 -0.05475 -0.23193 D29 -3.02350 0.00103 0.00000 0.04038 0.04021 -2.98328 D30 1.62873 0.00015 0.00000 -0.00265 -0.00247 1.62626 D31 -2.22629 -0.00133 0.00000 -0.04579 -0.04555 -2.27184 D32 1.21058 0.00118 0.00000 0.04944 0.04941 1.25999 D33 -0.42038 0.00030 0.00000 0.00641 0.00672 -0.41365 D34 -1.85998 -0.00146 0.00000 -0.04896 -0.04877 -1.90875 D35 1.57689 0.00105 0.00000 0.04627 0.04619 1.62308 D36 -0.05406 0.00017 0.00000 0.00324 0.00350 -0.05056 D37 -2.66532 -0.00027 0.00000 -0.00946 -0.00969 -2.67501 D38 -1.65743 0.00011 0.00000 -0.00158 -0.00180 -1.65923 D39 -2.15991 -0.00031 0.00000 -0.00830 -0.00823 -2.16814 D40 1.45726 -0.00023 0.00000 -0.00487 -0.00498 1.45228 D41 2.46515 0.00015 0.00000 0.00301 0.00292 2.46807 D42 1.96267 -0.00027 0.00000 -0.00372 -0.00351 1.95916 D43 -3.08419 -0.00001 0.00000 -0.00041 -0.00053 -3.08472 D44 -2.07630 0.00038 0.00000 0.00747 0.00737 -2.06893 D45 -2.57878 -0.00005 0.00000 0.00075 0.00094 -2.57785 D46 2.75028 -0.00023 0.00000 -0.00562 -0.00566 2.74462 D47 -2.52501 0.00015 0.00000 0.00226 0.00224 -2.52278 D48 -3.02749 -0.00027 0.00000 -0.00447 -0.00420 -3.03169 D49 2.43104 -0.00011 0.00000 -0.00297 -0.00288 2.42816 D50 -2.40716 -0.00033 0.00000 -0.00868 -0.00852 -2.41568 D51 3.13275 0.00001 0.00000 0.00013 0.00015 3.13290 D52 1.71066 0.00017 0.00000 0.00378 0.00373 1.71438 D53 -3.12755 -0.00005 0.00000 -0.00193 -0.00191 -3.12945 D54 2.41236 0.00028 0.00000 0.00688 0.00676 2.41913 D55 -3.13900 0.00002 0.00000 0.00076 0.00074 -3.13825 D56 -1.69401 -0.00020 0.00000 -0.00495 -0.00489 -1.69890 D57 -2.43729 0.00013 0.00000 0.00386 0.00378 -2.43351 D58 -0.96842 0.00089 0.00000 0.02434 0.02454 -0.94388 D59 2.65547 0.00038 0.00000 0.01367 0.01357 2.66904 D60 1.59259 0.00079 0.00000 0.02571 0.02567 1.61826 D61 2.08540 0.00093 0.00000 0.02561 0.02565 2.11105 D62 -1.42713 -0.00027 0.00000 -0.00739 -0.00746 -1.43459 D63 -2.49001 0.00014 0.00000 0.00465 0.00463 -2.48537 D64 -1.99720 0.00027 0.00000 0.00455 0.00461 -1.99258 D65 3.09626 -0.00001 0.00000 -0.00051 -0.00045 3.09580 D66 2.03337 0.00041 0.00000 0.01154 0.01164 2.04502 D67 2.52619 0.00054 0.00000 0.01144 0.01162 2.53781 D68 -2.71152 -0.00013 0.00000 -0.00483 -0.00476 -2.71628 D69 2.50878 0.00029 0.00000 0.00721 0.00734 2.51612 D70 3.00159 0.00042 0.00000 0.00711 0.00731 3.00891 D71 -2.04414 0.00019 0.00000 -0.00201 -0.00128 -2.04542 D72 2.57698 0.00003 0.00000 -0.00084 -0.00103 2.57595 D73 3.02607 0.00026 0.00000 0.00493 0.00462 3.03069 D74 2.13829 0.00038 0.00000 0.01058 0.01053 2.14882 D75 -1.98631 0.00031 0.00000 0.00578 0.00556 -1.98074 D76 3.10251 -0.00002 0.00000 -0.00097 -0.00084 3.10168 D77 -2.73159 0.00021 0.00000 0.00480 0.00482 -2.72677 D78 2.66382 0.00032 0.00000 0.01046 0.01072 2.67455 D79 -1.46078 0.00025 0.00000 0.00565 0.00576 -1.45502 D80 2.09521 -0.00042 0.00000 -0.00881 -0.00870 2.08650 D81 2.54429 -0.00019 0.00000 -0.00303 -0.00305 2.54124 D82 1.65652 -0.00008 0.00000 0.00262 0.00285 1.65937 D83 -2.46808 -0.00015 0.00000 -0.00218 -0.00211 -2.47019 D84 -2.03158 0.00020 0.00000 -0.00164 -0.00096 -2.03254 D85 -0.98840 0.00097 0.00000 0.02713 0.02727 -0.96112 D86 0.45020 -0.00039 0.00000 -0.00893 -0.00929 0.44091 D87 0.08820 -0.00028 0.00000 -0.00644 -0.00671 0.08149 D88 1.35813 -0.00199 0.00000 -0.05688 -0.05694 1.30119 D89 -1.59074 -0.00025 0.00000 -0.00119 -0.00141 -1.59215 D90 2.21924 0.00142 0.00000 0.04975 0.04949 2.26873 D91 1.85724 0.00154 0.00000 0.05224 0.05207 1.90932 D92 3.12717 -0.00018 0.00000 0.00180 0.00184 3.12901 D93 0.17830 0.00156 0.00000 0.05749 0.05737 0.23567 D94 -1.20828 -0.00110 0.00000 -0.04765 -0.04763 -1.25591 D95 -1.57027 -0.00099 0.00000 -0.04516 -0.04505 -1.61532 D96 -0.30035 -0.00270 0.00000 -0.09560 -0.09528 -0.39563 D97 3.03397 -0.00096 0.00000 -0.03992 -0.03975 2.99422 D98 -0.40909 -0.00013 0.00000 0.00024 -0.00001 -0.40910 D99 -2.25214 -0.00091 0.00000 -0.03044 -0.03054 -2.28267 D100 1.21029 0.00200 0.00000 0.06177 0.06123 1.27152 D101 -0.05670 -0.00013 0.00000 0.00219 0.00189 -0.05481 D102 -1.89975 -0.00091 0.00000 -0.02850 -0.02864 -1.92839 D103 1.56268 0.00199 0.00000 0.06372 0.06313 1.62581 D104 -1.28616 0.00085 0.00000 0.03351 0.03332 -1.25284 D105 -3.12921 0.00007 0.00000 0.00282 0.00279 -3.12642 D106 0.33322 0.00298 0.00000 0.09503 0.09456 0.42778 D107 1.66258 -0.00090 0.00000 -0.02219 -0.02218 1.64040 D108 -0.18047 -0.00167 0.00000 -0.05288 -0.05271 -0.23318 D109 -3.00123 0.00123 0.00000 0.03934 0.03906 -2.96217 Item Value Threshold Converged? Maximum Force 0.004602 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.080738 0.001800 NO RMS Displacement 0.014029 0.001200 NO Predicted change in Energy=-5.600504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057187 2.599664 0.664566 2 6 0 2.805999 1.993123 -0.340777 3 1 0 1.977368 2.134902 1.644478 4 1 0 1.866980 3.667040 0.637510 5 6 0 2.917764 2.550368 -1.611672 6 1 0 3.120173 0.959632 -0.199779 7 1 0 3.497733 2.055425 -2.383841 8 1 0 2.753453 3.612151 -1.748751 9 6 0 0.138425 2.160112 -0.141132 10 6 0 0.253678 2.730619 -1.404997 11 1 0 -0.435195 2.649929 0.638865 12 1 0 0.299451 1.096146 -0.015683 13 6 0 0.996342 2.128766 -2.418020 14 1 0 -0.047679 3.769791 -1.532099 15 1 0 1.079649 2.605798 -3.391709 16 1 0 1.171593 1.058475 -2.406583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392596 0.000000 3 H 1.087476 2.155914 0.000000 4 H 1.084528 2.154251 1.836741 0.000000 5 C 2.433985 1.392189 3.414597 2.722117 0.000000 6 H 2.136993 1.089353 2.467498 3.098645 2.136552 7 H 3.415282 2.157890 4.306411 3.792785 1.085162 8 H 2.708139 2.146253 3.781346 2.546191 1.083130 9 C 2.126970 2.680241 2.563347 2.421779 3.168519 10 C 2.748250 2.861958 3.553207 2.766127 2.678164 11 H 2.493021 3.449120 2.664014 2.516848 4.039451 12 H 2.411004 2.681984 2.578867 3.081120 3.393746 13 C 3.293853 2.758295 4.179275 3.529951 2.125983 14 H 3.259600 3.566409 4.106619 2.895458 3.207363 15 H 4.172407 3.558630 5.137200 4.240369 2.559350 16 H 3.548449 2.795068 4.268379 4.068743 2.430379 6 7 8 9 10 6 H 0.000000 7 H 2.472538 0.000000 8 H 3.093486 1.838664 0.000000 9 C 3.214874 4.040501 3.395766 0.000000 10 C 3.578511 3.455128 2.672852 1.391444 0.000000 11 H 4.025055 4.995809 4.098055 1.085061 2.158340 12 H 2.830017 4.093580 3.918665 1.083370 2.145645 13 C 3.286050 2.502698 2.394950 2.433356 1.392836 14 H 4.439297 4.029201 2.813917 2.135530 1.089426 15 H 4.130620 2.676908 2.552190 3.413325 2.155188 16 H 2.945627 2.530880 3.075107 2.722739 2.154485 11 12 13 14 15 11 H 0.000000 12 H 1.839125 0.000000 13 C 3.415473 2.706138 0.000000 14 H 2.473327 3.093282 2.137240 0.000000 15 H 4.306069 3.779592 1.087461 2.466555 0.000000 16 H 3.793316 2.545280 1.084605 3.098802 1.836611 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 -1.453990 -0.723775 -0.265688 2 6 0 -1.293736 0.540136 0.296605 3 1 0 -2.109025 -1.453546 0.204384 4 1 0 -1.259931 -0.882342 -1.320865 5 6 0 -0.451745 1.494284 -0.268055 6 1 0 -1.654594 0.704443 1.311236 7 1 0 -0.333177 2.469643 0.192589 8 1 0 -0.198289 1.431962 -1.319268 9 6 0 0.452947 -1.492711 0.278670 10 6 0 1.288008 -0.541604 -0.299415 11 1 0 0.324164 -2.468907 -0.177197 12 1 0 0.209957 -1.424408 1.332226 13 6 0 1.458214 0.723198 0.258527 14 1 0 1.630207 -0.706900 -1.320408 15 1 0 2.106852 1.450541 -0.223980 16 1 0 1.285649 0.882348 1.317423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5206214 3.8630437 2.4052260 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0487687992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.550867662 A.U. after 14 cycles Convg = 0.3724D-08 -V/T = 2.0099 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 -0.008235089 -0.004722300 -0.006286369 2 6 0.015966386 0.005577548 0.003951311 3 1 0.000580697 0.001055149 0.000249421 4 1 0.004687125 0.001259864 0.002252556 5 6 -0.007904620 -0.004428020 -0.004651584 6 1 -0.000543794 -0.000560300 -0.000013952 7 1 0.003750555 0.001535989 0.000455447 8 1 0.006817000 0.002195865 0.000744054 9 6 0.007876869 0.004723985 0.004811094 10 6 -0.016396139 -0.005660435 -0.004352909 11 1 -0.004062193 -0.001570125 -0.000608344 12 1 -0.006324288 -0.002015241 -0.000568705 13 6 0.008317833 0.004384313 0.006381513 14 1 0.000409970 0.000489599 -0.000061795 15 1 -0.000570258 -0.001117748 -0.000305859 16 1 -0.004370053 -0.001148144 -0.001995879 ------------------------------------------------------------------- Cartesian Forces: Max 0.016396139 RMS 0.005165797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003212359 RMS 0.000697887 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01162 0.00195 0.00475 0.00492 0.00588 Eigenvalues --- 0.00638 0.00669 0.00799 0.00810 0.00894 Eigenvalues --- 0.00938 0.00947 0.00967 0.01048 0.01089 Eigenvalues --- 0.01317 0.01400 0.01596 0.01771 0.01954 Eigenvalues --- 0.02600 0.02883 0.03058 0.03760 0.04663 Eigenvalues --- 0.05212 0.05244 0.06221 0.19797 0.22671 Eigenvalues --- 0.22848 0.25416 0.25968 0.27543 0.27710 Eigenvalues --- 0.28363 0.30684 0.30783 0.31058 0.32365 Eigenvalues --- 0.38158 0.38216 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.29748 -0.29524 0.24569 -0.24378 -0.16489 D25 R13 R5 D100 R24 1 -0.16101 -0.14560 0.14474 0.13312 -0.13288 RFO step: Lambda0=6.851181813D-08 Lambda=-6.84685329D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.01314614 RMS(Int)= 0.00055299 Iteration 2 RMS(Cart)= 0.00026273 RMS(Int)= 0.00044423 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00044423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63163 0.00014 0.00000 0.00649 0.00705 2.63867 R2 2.05503 0.00019 0.00000 0.00125 0.00148 2.05651 R3 2.04946 0.00005 0.00000 0.00261 0.00303 2.05249 R4 4.01939 -0.00082 0.00000 -0.06377 -0.06389 3.95550 R5 5.19344 -0.00039 0.00000 -0.03084 -0.03131 5.16213 R6 4.71113 0.00130 0.00000 0.02622 0.02595 4.73707 R7 4.55614 0.00043 0.00000 0.01023 0.01004 4.56617 R8 2.63086 0.00045 0.00000 0.00649 0.00631 2.63716 R9 2.05858 0.00037 0.00000 0.00083 0.00083 2.05941 R10 5.06492 0.00183 0.00000 0.04138 0.04115 5.10607 R11 5.40832 0.00206 0.00000 0.06184 0.06202 5.47033 R12 5.06821 0.00302 0.00000 0.11727 0.11723 5.18545 R13 5.21242 -0.00049 0.00000 -0.03569 -0.03612 5.17631 R14 5.28191 0.00063 0.00000 0.02224 0.02284 5.30476 R15 4.84402 -0.00070 0.00000 -0.04746 -0.04776 4.79627 R16 4.57650 0.00047 0.00000 0.00589 0.00592 4.58242 R17 5.22722 0.00085 0.00000 0.03526 0.03589 5.26311 R18 2.05066 0.00023 0.00000 0.00317 0.00343 2.05409 R19 2.04682 0.00017 0.00000 0.00347 0.00387 2.05069 R20 5.06100 0.00186 0.00000 0.04415 0.04390 5.10489 R21 4.01753 -0.00083 0.00000 -0.06263 -0.06274 3.95478 R22 4.83647 -0.00070 0.00000 -0.04573 -0.04604 4.79043 R23 4.59275 0.00039 0.00000 0.00094 0.00104 4.59379 R24 4.72941 0.00117 0.00000 0.01923 0.01903 4.74845 R25 5.05096 0.00321 0.00000 0.12607 0.12606 5.17701 R26 4.52580 0.00060 0.00000 0.02016 0.01990 4.54570 R27 2.62945 0.00045 0.00000 0.00703 0.00685 2.63630 R28 2.05047 0.00019 0.00000 0.00324 0.00358 2.05405 R29 2.04727 0.00022 0.00000 0.00329 0.00361 2.05088 R30 2.63208 0.00010 0.00000 0.00629 0.00690 2.63897 R31 2.05872 0.00036 0.00000 0.00078 0.00078 2.05950 R32 2.05500 0.00020 0.00000 0.00130 0.00152 2.05653 R33 2.04961 0.00007 0.00000 0.00245 0.00280 2.05240 A1 2.09883 -0.00017 0.00000 -0.00723 -0.00821 2.09062 A2 2.10012 -0.00021 0.00000 -0.01291 -0.01492 2.08520 A3 2.13994 0.00103 0.00000 0.03993 0.03989 2.17983 A4 2.01554 -0.00034 0.00000 -0.01343 -0.01458 2.00096 A5 2.27938 0.00010 0.00000 0.00970 0.00951 2.28889 A6 1.51530 -0.00005 0.00000 0.00598 0.00607 1.52136 A7 1.50496 0.00001 0.00000 0.00499 0.00514 1.51010 A8 1.37409 0.00071 0.00000 0.03404 0.03429 1.40838 A9 2.07013 0.00065 0.00000 0.03312 0.03310 2.10323 A10 0.84358 0.00005 0.00000 0.00108 0.00077 0.84435 A11 0.84840 0.00010 0.00000 0.00311 0.00277 0.85117 A12 0.76815 -0.00016 0.00000 -0.00613 -0.00652 0.76163 A13 2.12687 -0.00028 0.00000 -0.00934 -0.01043 2.11644 A14 2.06559 0.00001 0.00000 -0.00232 -0.00281 2.06278 A15 1.74109 -0.00095 0.00000 -0.03460 -0.03491 1.70618 A16 1.94420 -0.00113 0.00000 -0.04395 -0.04423 1.89996 A17 2.06547 0.00000 0.00000 -0.00147 -0.00163 2.06384 A18 1.69407 -0.00011 0.00000 -0.00830 -0.00847 1.68560 A19 1.89605 -0.00031 0.00000 -0.01751 -0.01778 1.87827 A20 1.91400 -0.00009 0.00000 -0.00614 -0.00620 1.90781 A21 2.15293 -0.00018 0.00000 -0.01161 -0.01173 2.14120 A22 1.50731 0.00007 0.00000 -0.00018 -0.00011 1.50720 A23 1.91065 0.00008 0.00000 -0.00150 -0.00153 1.90912 A24 1.51783 0.00008 0.00000 -0.00202 -0.00191 1.51592 A25 0.92736 -0.00009 0.00000 -0.00022 -0.00053 0.92683 A26 1.04014 -0.00022 0.00000 -0.00665 -0.00692 1.03322 A27 0.79229 -0.00032 0.00000 -0.01352 -0.01369 0.77860 A28 0.78109 -0.00024 0.00000 -0.00816 -0.00847 0.77262 A29 1.04092 -0.00019 0.00000 -0.00599 -0.00634 1.03457 A30 0.96582 -0.00029 0.00000 -0.01103 -0.01124 0.95457 A31 2.10589 -0.00011 0.00000 -0.00992 -0.01094 2.09495 A32 2.08947 -0.00019 0.00000 -0.00800 -0.00948 2.07999 A33 2.19681 0.00008 0.00000 0.01142 0.01143 2.20824 A34 2.02432 -0.00033 0.00000 -0.01624 -0.01830 2.00601 A35 2.23604 0.00075 0.00000 0.03570 0.03566 2.27171 A36 1.46944 0.00080 0.00000 0.03521 0.03549 1.50494 A37 1.44172 0.00102 0.00000 0.04056 0.04072 1.48244 A38 1.35082 0.00064 0.00000 0.03607 0.03636 1.38718 A39 2.03909 0.00065 0.00000 0.04038 0.04037 2.07946 A40 0.84704 -0.00012 0.00000 -0.00111 -0.00136 0.84568 A41 0.86565 -0.00027 0.00000 -0.00695 -0.00726 0.85839 A42 0.75219 0.00001 0.00000 0.00187 0.00166 0.75385 A43 0.84633 -0.00011 0.00000 -0.00065 -0.00089 0.84544 A44 0.86628 -0.00027 0.00000 -0.00691 -0.00724 0.85904 A45 2.22411 0.00084 0.00000 0.04044 0.04043 2.26455 A46 0.75263 0.00000 0.00000 0.00168 0.00145 0.75408 A47 2.18626 0.00013 0.00000 0.01421 0.01422 2.20048 A48 1.45348 0.00088 0.00000 0.03997 0.04025 1.49373 A49 1.37255 0.00053 0.00000 0.03098 0.03123 1.40378 A50 1.43570 0.00108 0.00000 0.04391 0.04416 1.47986 A51 2.05757 0.00053 0.00000 0.03536 0.03529 2.09286 A52 2.10789 -0.00010 0.00000 -0.01030 -0.01153 2.09636 A53 2.08925 -0.00020 0.00000 -0.00796 -0.00943 2.07982 A54 2.02491 -0.00033 0.00000 -0.01621 -0.01835 2.00656 A55 0.92994 -0.00010 0.00000 -0.00106 -0.00134 0.92859 A56 1.04583 -0.00023 0.00000 -0.00755 -0.00789 1.03795 A57 1.74894 -0.00098 0.00000 -0.03677 -0.03703 1.71191 A58 1.89108 0.00014 0.00000 0.00287 0.00282 1.89390 A59 0.78488 -0.00025 0.00000 -0.00914 -0.00944 0.77544 A60 0.79365 -0.00034 0.00000 -0.01418 -0.01434 0.77931 A61 2.13634 -0.00011 0.00000 -0.00740 -0.00753 2.12881 A62 1.04673 -0.00026 0.00000 -0.00853 -0.00880 1.03794 A63 0.97381 -0.00034 0.00000 -0.01352 -0.01369 0.96012 A64 1.95233 -0.00118 0.00000 -0.04651 -0.04676 1.90557 A65 1.49529 0.00015 0.00000 0.00285 0.00297 1.49826 A66 1.69602 -0.00012 0.00000 -0.00958 -0.00974 1.68628 A67 1.90748 -0.00006 0.00000 -0.00373 -0.00381 1.90367 A68 1.90658 -0.00037 0.00000 -0.02078 -0.02102 1.88556 A69 1.49984 0.00011 0.00000 0.00249 0.00258 1.50242 A70 2.12659 -0.00026 0.00000 -0.00946 -0.01061 2.11599 A71 2.06480 -0.00001 0.00000 -0.00162 -0.00178 2.06303 A72 2.06555 0.00000 0.00000 -0.00219 -0.00258 2.06296 A73 0.84000 0.00008 0.00000 0.00207 0.00179 0.84180 A74 0.84819 0.00010 0.00000 0.00313 0.00276 0.85095 A75 2.27262 0.00012 0.00000 0.01075 0.01057 2.28319 A76 0.76850 -0.00017 0.00000 -0.00624 -0.00660 0.76190 A77 2.13608 0.00109 0.00000 0.04155 0.04156 2.17764 A78 1.51929 -0.00008 0.00000 0.00509 0.00517 1.52446 A79 1.37907 0.00067 0.00000 0.03166 0.03184 1.41091 A80 1.49303 0.00003 0.00000 0.00657 0.00676 1.49979 A81 2.08256 0.00058 0.00000 0.02922 0.02917 2.11172 A82 2.09730 -0.00017 0.00000 -0.00720 -0.00825 2.08905 A83 2.10005 -0.00022 0.00000 -0.01311 -0.01496 2.08509 A84 2.01522 -0.00033 0.00000 -0.01299 -0.01407 2.00116 D1 3.12802 -0.00004 0.00000 -0.00384 -0.00382 3.12420 D2 0.23006 0.00124 0.00000 0.05860 0.05834 0.28840 D3 2.29823 0.00067 0.00000 0.03113 0.03116 2.32938 D4 1.94818 0.00066 0.00000 0.02848 0.02861 1.97679 D5 -0.42071 -0.00215 0.00000 -0.10188 -0.10126 -0.52198 D6 2.96452 -0.00087 0.00000 -0.03944 -0.03911 2.92541 D7 -1.25050 -0.00144 0.00000 -0.06691 -0.06629 -1.31680 D8 -1.60056 -0.00145 0.00000 -0.06956 -0.06884 -1.66939 D9 1.25575 -0.00065 0.00000 -0.03861 -0.03840 1.21735 D10 -1.64220 0.00062 0.00000 0.02382 0.02375 -1.61845 D11 0.42596 0.00006 0.00000 -0.00364 -0.00343 0.42253 D12 0.07591 0.00004 0.00000 -0.00629 -0.00598 0.06993 D13 -2.54317 -0.00039 0.00000 -0.01061 -0.01078 -2.55395 D14 -3.01324 -0.00027 0.00000 -0.00644 -0.00653 -3.01977 D15 -2.12698 -0.00066 0.00000 -0.02431 -0.02440 -2.15138 D16 1.98131 -0.00020 0.00000 -0.00370 -0.00373 1.97758 D17 -3.07766 -0.00004 0.00000 -0.00374 -0.00372 -3.08138 D18 2.73546 0.00008 0.00000 0.00043 0.00053 2.73599 D19 -2.66147 -0.00031 0.00000 -0.01744 -0.01734 -2.67881 D20 1.44682 0.00015 0.00000 0.00318 0.00333 1.45015 D21 -2.02928 -0.00035 0.00000 -0.01467 -0.01485 -2.04414 D22 -2.49935 -0.00023 0.00000 -0.01050 -0.01060 -2.50995 D23 -1.61309 -0.00062 0.00000 -0.02837 -0.02847 -1.64156 D24 2.49519 -0.00016 0.00000 -0.00776 -0.00780 2.48739 D25 -3.12990 0.00012 0.00000 0.00221 0.00223 -3.12767 D26 0.40193 0.00208 0.00000 0.10631 0.10589 0.50782 D27 -1.27171 0.00128 0.00000 0.05490 0.05487 -1.21684 D28 -0.23193 -0.00115 0.00000 -0.06034 -0.06013 -0.29205 D29 -2.98328 0.00080 0.00000 0.04376 0.04353 -2.93975 D30 1.62626 0.00001 0.00000 -0.00765 -0.00748 1.61878 D31 -2.27184 -0.00097 0.00000 -0.04677 -0.04641 -2.31825 D32 1.25999 0.00098 0.00000 0.05732 0.05725 1.31724 D33 -0.41365 0.00019 0.00000 0.00591 0.00624 -0.40741 D34 -1.90875 -0.00106 0.00000 -0.04941 -0.04916 -1.95792 D35 1.62308 0.00090 0.00000 0.05469 0.05450 1.67758 D36 -0.05056 0.00010 0.00000 0.00327 0.00348 -0.04708 D37 -2.67501 -0.00021 0.00000 -0.01265 -0.01287 -2.68789 D38 -1.65923 -0.00003 0.00000 -0.00643 -0.00670 -1.66593 D39 -2.16814 -0.00022 0.00000 -0.00663 -0.00651 -2.17466 D40 1.45228 -0.00013 0.00000 -0.00439 -0.00447 1.44782 D41 2.46807 0.00006 0.00000 0.00183 0.00171 2.46978 D42 1.95916 -0.00013 0.00000 0.00162 0.00189 1.96105 D43 -3.08472 0.00002 0.00000 -0.00207 -0.00219 -3.08691 D44 -2.06893 0.00020 0.00000 0.00415 0.00398 -2.06495 D45 -2.57785 0.00001 0.00000 0.00395 0.00417 -2.57368 D46 2.74462 -0.00008 0.00000 -0.00618 -0.00619 2.73843 D47 -2.52278 0.00010 0.00000 0.00004 -0.00002 -2.52279 D48 -3.03169 -0.00009 0.00000 -0.00017 0.00017 -3.03152 D49 2.42816 -0.00010 0.00000 -0.00364 -0.00361 2.42455 D50 -2.41568 -0.00015 0.00000 -0.00569 -0.00550 -2.42118 D51 3.13290 0.00001 0.00000 0.00096 0.00099 3.13389 D52 1.71438 0.00000 0.00000 -0.00049 -0.00063 1.71375 D53 -3.12945 -0.00004 0.00000 -0.00253 -0.00252 -3.13197 D54 2.41913 0.00012 0.00000 0.00412 0.00396 2.42309 D55 -3.13825 0.00000 0.00000 0.00010 0.00008 -3.13817 D56 -1.69890 -0.00004 0.00000 -0.00195 -0.00181 -1.70071 D57 -2.43351 0.00012 0.00000 0.00471 0.00468 -2.42883 D58 -0.94388 0.00058 0.00000 0.02297 0.02320 -0.92068 D59 2.66904 0.00029 0.00000 0.01650 0.01637 2.68541 D60 1.61826 0.00062 0.00000 0.02814 0.02815 1.64641 D61 2.11105 0.00067 0.00000 0.02611 0.02615 2.13719 D62 -1.43459 -0.00019 0.00000 -0.00593 -0.00604 -1.44063 D63 -2.48537 0.00014 0.00000 0.00571 0.00574 -2.47964 D64 -1.99258 0.00019 0.00000 0.00368 0.00373 -1.98885 D65 3.09580 0.00000 0.00000 0.00087 0.00088 3.09668 D66 2.04502 0.00033 0.00000 0.01250 0.01266 2.05768 D67 2.53781 0.00038 0.00000 0.01047 0.01065 2.54846 D68 -2.71628 -0.00011 0.00000 -0.00352 -0.00355 -2.71983 D69 2.51612 0.00022 0.00000 0.00811 0.00823 2.52435 D70 3.00891 0.00026 0.00000 0.00608 0.00622 3.01513 D71 -2.04542 0.00013 0.00000 0.00102 0.00180 -2.04362 D72 2.57595 -0.00002 0.00000 -0.00429 -0.00450 2.57145 D73 3.03069 0.00008 0.00000 0.00006 -0.00031 3.03038 D74 2.14882 0.00027 0.00000 0.00977 0.00966 2.15848 D75 -1.98074 0.00017 0.00000 0.00171 0.00144 -1.97931 D76 3.10168 -0.00004 0.00000 -0.00047 -0.00031 3.10137 D77 -2.72677 0.00006 0.00000 0.00388 0.00387 -2.72290 D78 2.67455 0.00026 0.00000 0.01359 0.01385 2.68839 D79 -1.45502 0.00016 0.00000 0.00553 0.00562 -1.44939 D80 2.08650 -0.00025 0.00000 -0.00717 -0.00700 2.07951 D81 2.54124 -0.00015 0.00000 -0.00282 -0.00281 2.53843 D82 1.65937 0.00005 0.00000 0.00689 0.00716 1.66653 D83 -2.47019 -0.00005 0.00000 -0.00116 -0.00106 -2.47125 D84 -2.03254 0.00011 0.00000 -0.00022 0.00050 -2.03204 D85 -0.96112 0.00065 0.00000 0.02676 0.02692 -0.93421 D86 0.44091 -0.00026 0.00000 -0.01013 -0.01053 0.43037 D87 0.08149 -0.00018 0.00000 -0.00825 -0.00848 0.07301 D88 1.30119 -0.00139 0.00000 -0.06052 -0.06054 1.24065 D89 -1.59215 -0.00010 0.00000 0.00140 0.00117 -1.59099 D90 2.26873 0.00104 0.00000 0.05063 0.05022 2.31895 D91 1.90932 0.00112 0.00000 0.05250 0.05227 1.96159 D92 3.12901 -0.00009 0.00000 0.00024 0.00022 3.12923 D93 0.23567 0.00120 0.00000 0.06216 0.06192 0.29759 D94 -1.25591 -0.00093 0.00000 -0.05649 -0.05644 -1.31235 D95 -1.61532 -0.00086 0.00000 -0.05462 -0.05439 -1.66971 D96 -0.39563 -0.00206 0.00000 -0.10688 -0.10644 -0.50207 D97 2.99422 -0.00077 0.00000 -0.04497 -0.04474 2.94948 D98 -0.40910 -0.00008 0.00000 0.00128 0.00108 -0.40802 D99 -2.28267 -0.00070 0.00000 -0.03345 -0.03347 -2.31614 D100 1.27152 0.00139 0.00000 0.06232 0.06172 1.33324 D101 -0.05481 -0.00008 0.00000 0.00313 0.00285 -0.05197 D102 -1.92839 -0.00071 0.00000 -0.03161 -0.03170 -1.96009 D103 1.62581 0.00139 0.00000 0.06417 0.06349 1.68929 D104 -1.25284 0.00069 0.00000 0.03985 0.03963 -1.21321 D105 -3.12642 0.00007 0.00000 0.00511 0.00508 -3.12133 D106 0.42778 0.00216 0.00000 0.10089 0.10027 0.52805 D107 1.64040 -0.00060 0.00000 -0.02201 -0.02196 1.61844 D108 -0.23318 -0.00122 0.00000 -0.05675 -0.05651 -0.28969 D109 -2.96217 0.00087 0.00000 0.03902 0.03868 -2.92348 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.080758 0.001800 NO RMS Displacement 0.013192 0.001200 NO Predicted change in Energy=-3.819213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039546 2.591558 0.642310 2 6 0 2.827622 1.999139 -0.346476 3 1 0 1.974468 2.134371 1.627728 4 1 0 1.886636 3.666812 0.630871 5 6 0 2.916992 2.547608 -1.626588 6 1 0 3.137601 0.963834 -0.206099 7 1 0 3.526302 2.062613 -2.384904 8 1 0 2.796188 3.618625 -1.752832 9 6 0 0.139737 2.164784 -0.125744 10 6 0 0.230866 2.724094 -1.400531 11 1 0 -0.466641 2.644558 0.638189 12 1 0 0.259805 1.092521 -0.008830 13 6 0 1.014612 2.135514 -2.395261 14 1 0 -0.069835 3.763651 -1.529571 15 1 0 1.082672 2.603539 -3.375387 16 1 0 1.156349 1.058720 -2.396497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396325 0.000000 3 H 1.088257 2.154911 0.000000 4 H 1.086132 2.149836 1.830250 0.000000 5 C 2.433053 1.395526 3.413165 2.722200 0.000000 6 H 2.138927 1.089794 2.466974 3.093788 2.138878 7 H 3.413833 2.155776 4.302855 3.789044 1.086978 8 H 2.713684 2.145125 3.782383 2.551793 1.085177 9 C 2.093159 2.702015 2.538075 2.424914 3.179974 10 C 2.731683 2.894776 3.543766 2.785118 2.701393 11 H 2.506751 3.498328 2.683000 2.565730 4.072787 12 H 2.416314 2.744020 2.589178 3.111715 3.434395 13 C 3.238103 2.739183 4.135912 3.501824 2.092781 14 H 3.246592 3.592836 4.099057 2.916276 3.226346 15 H 4.130090 3.547457 5.103585 4.222204 2.534986 16 H 3.516245 2.807156 4.245083 4.062071 2.430929 6 7 8 9 10 6 H 0.000000 7 H 2.470950 0.000000 8 H 3.091418 1.831326 0.000000 9 C 3.230468 4.072230 3.437703 0.000000 10 C 3.601984 3.502348 2.739558 1.395068 0.000000 11 H 4.065492 5.041959 4.160751 1.086956 2.156206 12 H 2.887419 4.154132 3.981958 1.085280 2.144691 13 C 3.266856 2.512769 2.405483 2.432482 1.396485 14 H 4.458498 4.069070 2.878362 2.137996 1.089840 15 H 4.117736 2.691651 2.568895 3.412010 2.154104 16 H 2.955031 2.573832 3.107490 2.722718 2.149869 11 12 13 14 15 11 H 0.000000 12 H 1.831714 0.000000 13 C 3.413951 2.711572 0.000000 14 H 2.471641 3.091319 2.139223 0.000000 15 H 4.302424 3.780740 1.088267 2.466003 0.000000 16 H 3.789235 2.550665 1.086084 3.093823 1.830333 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 -1.261169 -0.979135 -0.262960 2 6 0 -1.388242 0.297487 0.288229 3 1 0 -1.779902 -1.819450 0.194305 4 1 0 -1.077709 -1.085460 -1.328193 5 6 0 -0.720512 1.393085 -0.260673 6 1 0 -1.771936 0.383530 1.304608 7 1 0 -0.823480 2.375763 0.192387 8 1 0 -0.499616 1.399983 -1.323107 9 6 0 0.720715 -1.391543 0.269366 10 6 0 1.384521 -0.299685 -0.290473 11 1 0 0.817871 -2.377094 -0.178657 12 1 0 0.505588 -1.391085 1.333110 13 6 0 1.264537 0.979338 0.257137 14 1 0 1.754396 -0.390064 -1.311637 15 1 0 1.778351 1.816625 -0.211127 16 1 0 1.097340 1.089973 1.324556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5092933 3.8861048 2.4051708 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0102672858 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554593119 A.U. after 14 cycles Convg = 0.6534D-08 -V/T = 2.0101 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 -0.005608727 -0.002730017 -0.003621835 2 6 0.008954243 0.003316522 0.002933181 3 1 0.000327381 0.000695537 0.000005451 4 1 0.002591136 0.000382046 0.001529810 5 6 -0.005754331 -0.002383469 -0.003414681 6 1 -0.000377272 -0.000332971 -0.000119664 7 1 0.001724311 0.000878971 0.000267589 8 1 0.004175247 0.001021852 0.000372661 9 6 0.005678529 0.002717248 0.003558054 10 6 -0.009142992 -0.003477704 -0.003164832 11 1 -0.001872381 -0.000911800 -0.000381752 12 1 -0.003864503 -0.000954856 -0.000239201 13 6 0.005576526 0.002706673 0.003663283 14 1 0.000252143 0.000271825 0.000031291 15 1 -0.000328476 -0.000807773 -0.000060671 16 1 -0.002330832 -0.000392084 -0.001358686 ------------------------------------------------------------------- Cartesian Forces: Max 0.009142992 RMS 0.003140175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001780435 RMS 0.000407983 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01155 0.00195 0.00478 0.00494 0.00585 Eigenvalues --- 0.00635 0.00663 0.00795 0.00806 0.00889 Eigenvalues --- 0.00929 0.00956 0.00967 0.01045 0.01117 Eigenvalues --- 0.01316 0.01394 0.01585 0.01757 0.01987 Eigenvalues --- 0.02581 0.02863 0.03040 0.03734 0.04555 Eigenvalues --- 0.05112 0.05196 0.06119 0.19645 0.22586 Eigenvalues --- 0.22733 0.25370 0.25862 0.27465 0.27478 Eigenvalues --- 0.28150 0.30601 0.30689 0.30855 0.32254 Eigenvalues --- 0.38158 0.38212 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.29922 -0.29685 0.24650 -0.24453 -0.16244 D25 R13 R5 R24 D93 1 -0.15878 -0.14875 0.14795 -0.13345 -0.12998 RFO step: Lambda0=2.416927737D-09 Lambda=-3.18072289D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.857 Iteration 1 RMS(Cart)= 0.01159148 RMS(Int)= 0.00059366 Iteration 2 RMS(Cart)= 0.00028580 RMS(Int)= 0.00046926 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00046926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63867 0.00022 0.00000 0.00865 0.00917 2.64785 R2 2.05651 0.00008 0.00000 0.00096 0.00112 2.05763 R3 2.05249 -0.00007 0.00000 0.00269 0.00315 2.05564 R4 3.95550 -0.00074 0.00000 -0.08904 -0.08923 3.86627 R5 5.16213 -0.00012 0.00000 -0.03943 -0.03987 5.12226 R6 4.73707 0.00038 0.00000 -0.01031 -0.01054 4.72653 R7 4.56617 0.00016 0.00000 -0.00515 -0.00538 4.56079 R8 2.63716 0.00063 0.00000 0.00942 0.00932 2.64648 R9 2.05941 0.00019 0.00000 0.00061 0.00061 2.06002 R10 5.10607 0.00080 0.00000 0.01443 0.01409 5.12016 R11 5.47033 0.00110 0.00000 0.04659 0.04682 5.51715 R12 5.18545 0.00166 0.00000 0.10138 0.10144 5.28688 R13 5.17631 -0.00017 0.00000 -0.04576 -0.04610 5.13021 R14 5.30476 0.00051 0.00000 0.01585 0.01638 5.32114 R15 4.79627 -0.00061 0.00000 -0.06469 -0.06488 4.73139 R16 4.58242 0.00008 0.00000 -0.01623 -0.01635 4.56608 R17 5.26311 0.00065 0.00000 0.03374 0.03428 5.29739 R18 2.05409 0.00013 0.00000 0.00283 0.00305 2.05714 R19 2.05069 0.00000 0.00000 0.00429 0.00495 2.05563 R20 5.10489 0.00081 0.00000 0.01683 0.01646 5.12135 R21 3.95478 -0.00074 0.00000 -0.08859 -0.08876 3.86603 R22 4.79043 -0.00060 0.00000 -0.06200 -0.06219 4.72824 R23 4.59379 0.00003 0.00000 -0.02388 -0.02393 4.56986 R24 4.74845 0.00032 0.00000 -0.01809 -0.01824 4.73021 R25 5.17701 0.00178 0.00000 0.11176 0.11183 5.28884 R26 4.54570 0.00026 0.00000 0.00723 0.00691 4.55261 R27 2.63630 0.00062 0.00000 0.00973 0.00963 2.64593 R28 2.05405 0.00009 0.00000 0.00293 0.00324 2.05729 R29 2.05088 0.00007 0.00000 0.00390 0.00442 2.05530 R30 2.63897 0.00017 0.00000 0.00865 0.00922 2.64820 R31 2.05950 0.00019 0.00000 0.00059 0.00059 2.06009 R32 2.05653 0.00007 0.00000 0.00098 0.00115 2.05768 R33 2.05240 -0.00001 0.00000 0.00265 0.00299 2.05539 A1 2.09062 -0.00011 0.00000 -0.01150 -0.01252 2.07810 A2 2.08520 -0.00020 0.00000 -0.01344 -0.01541 2.06979 A3 2.17983 0.00058 0.00000 0.04098 0.04099 2.22082 A4 2.00096 -0.00022 0.00000 -0.01746 -0.01876 1.98220 A5 2.28889 0.00015 0.00000 0.01400 0.01391 2.30280 A6 1.52136 0.00000 0.00000 0.00948 0.00955 1.53091 A7 1.51010 0.00004 0.00000 0.00563 0.00586 1.51595 A8 1.40838 0.00045 0.00000 0.03053 0.03075 1.43913 A9 2.10323 0.00042 0.00000 0.03452 0.03436 2.13759 A10 0.84435 0.00011 0.00000 0.00415 0.00392 0.84827 A11 0.85117 0.00009 0.00000 0.00503 0.00470 0.85587 A12 0.76163 -0.00008 0.00000 -0.00278 -0.00322 0.75841 A13 2.11644 -0.00016 0.00000 -0.01179 -0.01311 2.10333 A14 2.06278 -0.00003 0.00000 -0.00347 -0.00402 2.05876 A15 1.70618 -0.00046 0.00000 -0.03142 -0.03171 1.67447 A16 1.89996 -0.00058 0.00000 -0.03892 -0.03921 1.86076 A17 2.06384 -0.00002 0.00000 -0.00289 -0.00310 2.06074 A18 1.68560 -0.00007 0.00000 -0.01143 -0.01167 1.67393 A19 1.87827 -0.00020 0.00000 -0.02003 -0.02038 1.85789 A20 1.90781 -0.00008 0.00000 -0.00678 -0.00688 1.90093 A21 2.14120 -0.00012 0.00000 -0.01325 -0.01344 2.12776 A22 1.50720 0.00001 0.00000 -0.00219 -0.00208 1.50512 A23 1.90912 0.00002 0.00000 -0.00408 -0.00412 1.90500 A24 1.51592 0.00004 0.00000 -0.00491 -0.00483 1.51110 A25 0.92683 0.00005 0.00000 0.00348 0.00315 0.92998 A26 1.03322 -0.00004 0.00000 -0.00079 -0.00112 1.03211 A27 0.77860 -0.00013 0.00000 -0.01081 -0.01109 0.76751 A28 0.77262 -0.00014 0.00000 -0.00585 -0.00617 0.76646 A29 1.03457 -0.00002 0.00000 -0.00197 -0.00237 1.03220 A30 0.95457 -0.00007 0.00000 -0.00491 -0.00516 0.94941 A31 2.09495 -0.00008 0.00000 -0.01280 -0.01378 2.08117 A32 2.07999 -0.00018 0.00000 -0.01092 -0.01269 2.06730 A33 2.20824 0.00010 0.00000 0.01782 0.01786 2.22610 A34 2.00601 -0.00025 0.00000 -0.02131 -0.02347 1.98254 A35 2.27171 0.00042 0.00000 0.03143 0.03134 2.30305 A36 1.50494 0.00041 0.00000 0.02940 0.02960 1.53454 A37 1.48244 0.00052 0.00000 0.03008 0.03022 1.51266 A38 1.38718 0.00047 0.00000 0.04002 0.04030 1.42748 A39 2.07946 0.00049 0.00000 0.04848 0.04852 2.12798 A40 0.84568 -0.00002 0.00000 0.00192 0.00166 0.84734 A41 0.85839 -0.00012 0.00000 -0.00135 -0.00166 0.85672 A42 0.75385 0.00001 0.00000 0.00389 0.00367 0.75752 A43 0.84544 -0.00001 0.00000 0.00241 0.00218 0.84762 A44 0.85904 -0.00012 0.00000 -0.00187 -0.00221 0.85683 A45 2.26455 0.00048 0.00000 0.03642 0.03638 2.30092 A46 0.75408 0.00000 0.00000 0.00369 0.00343 0.75751 A47 2.20048 0.00013 0.00000 0.02132 0.02135 2.22183 A48 1.49373 0.00046 0.00000 0.03474 0.03493 1.52866 A49 1.40378 0.00039 0.00000 0.03247 0.03270 1.43648 A50 1.47986 0.00058 0.00000 0.03387 0.03412 1.51398 A51 2.09286 0.00040 0.00000 0.04121 0.04115 2.13401 A52 2.09636 -0.00007 0.00000 -0.01339 -0.01457 2.08179 A53 2.07982 -0.00019 0.00000 -0.01060 -0.01229 2.06753 A54 2.00656 -0.00025 0.00000 -0.02148 -0.02370 1.98286 A55 0.92859 0.00005 0.00000 0.00243 0.00213 0.93073 A56 1.03795 -0.00005 0.00000 -0.00418 -0.00456 1.03339 A57 1.71191 -0.00048 0.00000 -0.03414 -0.03434 1.67757 A58 1.89390 0.00006 0.00000 0.00249 0.00238 1.89628 A59 0.77544 -0.00016 0.00000 -0.00736 -0.00768 0.76776 A60 0.77931 -0.00014 0.00000 -0.01155 -0.01183 0.76748 A61 2.12881 -0.00007 0.00000 -0.00692 -0.00713 2.12168 A62 1.03794 -0.00007 0.00000 -0.00366 -0.00397 1.03397 A63 0.96012 -0.00011 0.00000 -0.00869 -0.00890 0.95122 A64 1.90557 -0.00062 0.00000 -0.04262 -0.04287 1.86270 A65 1.49826 0.00010 0.00000 0.00257 0.00265 1.50091 A66 1.68628 -0.00007 0.00000 -0.01249 -0.01270 1.67358 A67 1.90367 -0.00006 0.00000 -0.00339 -0.00355 1.90013 A68 1.88556 -0.00024 0.00000 -0.02408 -0.02440 1.86115 A69 1.50242 0.00005 0.00000 0.00164 0.00176 1.50418 A70 2.11599 -0.00013 0.00000 -0.01139 -0.01281 2.10317 A71 2.06303 -0.00004 0.00000 -0.00306 -0.00321 2.05981 A72 2.06296 -0.00004 0.00000 -0.00349 -0.00391 2.05906 A73 0.84180 0.00013 0.00000 0.00544 0.00525 0.84704 A74 0.85095 0.00009 0.00000 0.00500 0.00462 0.85557 A75 2.28319 0.00017 0.00000 0.01630 0.01625 2.29944 A76 0.76190 -0.00009 0.00000 -0.00284 -0.00327 0.75863 A77 2.17764 0.00062 0.00000 0.04295 0.04302 2.22066 A78 1.52446 -0.00001 0.00000 0.00895 0.00904 1.53349 A79 1.41091 0.00040 0.00000 0.02687 0.02699 1.43790 A80 1.49979 0.00007 0.00000 0.00904 0.00933 1.50912 A81 2.11172 0.00035 0.00000 0.02895 0.02871 2.14043 A82 2.08905 -0.00011 0.00000 -0.01156 -0.01273 2.07633 A83 2.08509 -0.00020 0.00000 -0.01253 -0.01429 2.07080 A84 2.00116 -0.00023 0.00000 -0.01762 -0.01879 1.98237 D1 3.12420 -0.00004 0.00000 -0.00672 -0.00668 3.11752 D2 0.28840 0.00075 0.00000 0.06106 0.06068 0.34908 D3 2.32938 0.00045 0.00000 0.03358 0.03342 2.36280 D4 1.97679 0.00045 0.00000 0.03115 0.03108 2.00787 D5 -0.52198 -0.00129 0.00000 -0.10518 -0.10449 -0.62646 D6 2.92541 -0.00050 0.00000 -0.03740 -0.03713 2.88828 D7 -1.31680 -0.00080 0.00000 -0.06488 -0.06439 -1.38118 D8 -1.66939 -0.00079 0.00000 -0.06731 -0.06673 -1.73612 D9 1.21735 -0.00042 0.00000 -0.04483 -0.04452 1.17283 D10 -1.61845 0.00037 0.00000 0.02294 0.02283 -1.59562 D11 0.42253 0.00007 0.00000 -0.00454 -0.00442 0.41811 D12 0.06993 0.00007 0.00000 -0.00697 -0.00676 0.06317 D13 -2.55395 -0.00020 0.00000 -0.00541 -0.00558 -2.55953 D14 -3.01977 -0.00009 0.00000 -0.00175 -0.00173 -3.02149 D15 -2.15138 -0.00035 0.00000 -0.01974 -0.01987 -2.17126 D16 1.97758 -0.00009 0.00000 0.00012 0.00013 1.97770 D17 -3.08138 -0.00003 0.00000 -0.00662 -0.00663 -3.08802 D18 2.73599 0.00007 0.00000 -0.00296 -0.00278 2.73321 D19 -2.67881 -0.00019 0.00000 -0.02095 -0.02093 -2.69974 D20 1.45015 0.00007 0.00000 -0.00109 -0.00093 1.44922 D21 -2.04414 -0.00025 0.00000 -0.01521 -0.01551 -2.05965 D22 -2.50995 -0.00015 0.00000 -0.01155 -0.01166 -2.52161 D23 -1.64156 -0.00041 0.00000 -0.02954 -0.02981 -1.67137 D24 2.48739 -0.00015 0.00000 -0.00969 -0.00981 2.47758 D25 -3.12767 0.00010 0.00000 0.00812 0.00808 -3.11960 D26 0.50782 0.00132 0.00000 0.11550 0.11485 0.62267 D27 -1.21684 0.00073 0.00000 0.05577 0.05557 -1.16127 D28 -0.29205 -0.00070 0.00000 -0.05979 -0.05951 -0.35156 D29 -2.93975 0.00053 0.00000 0.04758 0.04727 -2.89248 D30 1.61878 -0.00006 0.00000 -0.01214 -0.01202 1.60676 D31 -2.31825 -0.00055 0.00000 -0.04304 -0.04257 -2.36082 D32 1.31724 0.00067 0.00000 0.06434 0.06420 1.38145 D33 -0.40741 0.00009 0.00000 0.00461 0.00492 -0.40249 D34 -1.95792 -0.00059 0.00000 -0.04470 -0.04444 -2.00235 D35 1.67758 0.00063 0.00000 0.06268 0.06234 1.73992 D36 -0.04708 0.00004 0.00000 0.00295 0.00306 -0.04402 D37 -2.68789 -0.00015 0.00000 -0.01610 -0.01629 -2.70417 D38 -1.66593 -0.00008 0.00000 -0.01105 -0.01134 -1.67727 D39 -2.17466 -0.00013 0.00000 -0.00511 -0.00499 -2.17965 D40 1.44782 -0.00006 0.00000 -0.00474 -0.00477 1.44305 D41 2.46978 0.00000 0.00000 0.00030 0.00018 2.46995 D42 1.96105 -0.00004 0.00000 0.00624 0.00652 1.96757 D43 -3.08691 0.00003 0.00000 -0.00441 -0.00450 -3.09141 D44 -2.06495 0.00009 0.00000 0.00064 0.00044 -2.06451 D45 -2.57368 0.00005 0.00000 0.00658 0.00679 -2.56689 D46 2.73843 0.00003 0.00000 -0.00658 -0.00658 2.73185 D47 -2.52279 0.00009 0.00000 -0.00153 -0.00163 -2.52443 D48 -3.03152 0.00005 0.00000 0.00441 0.00471 -3.02681 D49 2.42455 -0.00008 0.00000 -0.00471 -0.00474 2.41981 D50 -2.42118 0.00001 0.00000 -0.00248 -0.00225 -2.42343 D51 3.13389 0.00001 0.00000 0.00198 0.00200 3.13589 D52 1.71375 -0.00011 0.00000 -0.00615 -0.00639 1.70736 D53 -3.13197 -0.00003 0.00000 -0.00393 -0.00390 -3.13588 D54 2.42309 -0.00002 0.00000 0.00053 0.00035 2.42344 D55 -3.13817 0.00000 0.00000 0.00040 0.00037 -3.13780 D56 -1.70071 0.00009 0.00000 0.00262 0.00286 -1.69785 D57 -2.42883 0.00009 0.00000 0.00708 0.00711 -2.42172 D58 -0.92068 0.00035 0.00000 0.02253 0.02274 -0.89794 D59 2.68541 0.00016 0.00000 0.01862 0.01854 2.70395 D60 1.64641 0.00040 0.00000 0.02794 0.02812 1.67453 D61 2.13719 0.00036 0.00000 0.02224 0.02232 2.15951 D62 -1.44063 -0.00010 0.00000 -0.00305 -0.00318 -1.44382 D63 -2.47964 0.00013 0.00000 0.00628 0.00640 -2.47324 D64 -1.98885 0.00009 0.00000 0.00058 0.00060 -1.98826 D65 3.09668 0.00000 0.00000 0.00192 0.00196 3.09864 D66 2.05768 0.00023 0.00000 0.01125 0.01155 2.06922 D67 2.54846 0.00020 0.00000 0.00555 0.00575 2.55421 D68 -2.71983 -0.00009 0.00000 -0.00212 -0.00222 -2.72205 D69 2.52435 0.00014 0.00000 0.00720 0.00737 2.53172 D70 3.01513 0.00010 0.00000 0.00150 0.00157 3.01670 D71 -2.04362 0.00009 0.00000 0.00463 0.00531 -2.03830 D72 2.57145 -0.00005 0.00000 -0.00649 -0.00667 2.56479 D73 3.03038 -0.00006 0.00000 -0.00415 -0.00451 3.02587 D74 2.15848 0.00017 0.00000 0.01033 0.01020 2.16868 D75 -1.97931 0.00008 0.00000 -0.00040 -0.00069 -1.98000 D76 3.10137 -0.00004 0.00000 0.00070 0.00086 3.10222 D77 -2.72290 -0.00005 0.00000 0.00304 0.00302 -2.71988 D78 2.68839 0.00018 0.00000 0.01753 0.01773 2.70612 D79 -1.44939 0.00009 0.00000 0.00679 0.00684 -1.44256 D80 2.07951 -0.00012 0.00000 -0.00460 -0.00440 2.07510 D81 2.53843 -0.00013 0.00000 -0.00226 -0.00225 2.53618 D82 1.66653 0.00011 0.00000 0.01222 0.01247 1.67900 D83 -2.47125 0.00001 0.00000 0.00149 0.00157 -2.46968 D84 -2.03204 0.00008 0.00000 0.00253 0.00314 -2.02890 D85 -0.93421 0.00039 0.00000 0.02793 0.02803 -0.90617 D86 0.43037 -0.00015 0.00000 -0.01156 -0.01201 0.41836 D87 0.07301 -0.00011 0.00000 -0.01106 -0.01121 0.06180 D88 1.24065 -0.00082 0.00000 -0.06438 -0.06428 1.17637 D89 -1.59099 -0.00002 0.00000 0.00183 0.00160 -1.58939 D90 2.31895 0.00059 0.00000 0.04590 0.04536 2.36431 D91 1.96159 0.00063 0.00000 0.04640 0.04617 2.00776 D92 3.12923 -0.00008 0.00000 -0.00692 -0.00690 3.12233 D93 0.29759 0.00072 0.00000 0.05929 0.05898 0.35657 D94 -1.31235 -0.00065 0.00000 -0.06352 -0.06342 -1.37577 D95 -1.66971 -0.00061 0.00000 -0.06302 -0.06262 -1.73232 D96 -0.50207 -0.00131 0.00000 -0.11633 -0.11568 -0.61775 D97 2.94948 -0.00052 0.00000 -0.05012 -0.04980 2.89967 D98 -0.40802 -0.00008 0.00000 0.00122 0.00111 -0.40691 D99 -2.31614 -0.00048 0.00000 -0.03766 -0.03747 -2.35361 D100 1.33324 0.00076 0.00000 0.05857 0.05814 1.39139 D101 -0.05197 -0.00009 0.00000 0.00277 0.00258 -0.04939 D102 -1.96009 -0.00049 0.00000 -0.03611 -0.03600 -1.99609 D103 1.68929 0.00074 0.00000 0.06012 0.05961 1.74890 D104 -1.21321 0.00046 0.00000 0.04614 0.04581 -1.16740 D105 -3.12133 0.00005 0.00000 0.00725 0.00723 -3.11410 D106 0.52805 0.00129 0.00000 0.10349 0.10284 0.63090 D107 1.61844 -0.00034 0.00000 -0.02000 -0.01992 1.59852 D108 -0.28969 -0.00074 0.00000 -0.05888 -0.05850 -0.34818 D109 -2.92348 0.00049 0.00000 0.03735 0.03711 -2.88637 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.073909 0.001800 NO RMS Displacement 0.011641 0.001200 NO Predicted change in Energy=-1.915055D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.016512 2.583400 0.621308 2 6 0 2.844296 2.006465 -0.350918 3 1 0 1.969147 2.132172 1.611130 4 1 0 1.899515 3.664851 0.630179 5 6 0 2.906330 2.544775 -1.642294 6 1 0 3.148934 0.968979 -0.212448 7 1 0 3.540619 2.067738 -2.387376 8 1 0 2.835299 3.624091 -1.757736 9 6 0 0.150609 2.170627 -0.109385 10 6 0 0.212711 2.715650 -1.397621 11 1 0 -0.483892 2.643047 0.638565 12 1 0 0.224080 1.091100 0.000778 13 6 0 1.038639 2.141981 -2.373619 14 1 0 -0.087986 3.755260 -1.528885 15 1 0 1.087482 2.601561 -3.359548 16 1 0 1.150625 1.060246 -2.391754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401179 0.000000 3 H 1.088852 2.152051 0.000000 4 H 1.087798 2.146021 1.821049 0.000000 5 C 2.432521 1.400456 3.410765 2.726239 0.000000 6 H 2.141001 1.090117 2.463809 3.088494 2.141599 7 H 3.411889 2.153086 4.296711 3.788091 1.088593 8 H 2.722738 2.143812 3.784878 2.565052 1.087794 9 C 2.045943 2.709471 2.503743 2.416264 3.175499 10 C 2.710583 2.919550 3.532435 2.803260 2.710100 11 H 2.501174 3.530035 2.687801 2.593218 4.087245 12 H 2.413467 2.797698 2.592744 3.134872 3.465158 13 C 3.181300 2.714790 4.091964 3.476067 2.045812 14 H 3.228853 3.611670 4.089731 2.935964 3.231727 15 H 4.087864 3.534457 5.070039 4.208076 2.502077 16 H 3.485440 2.815823 4.223989 4.059173 2.418267 6 7 8 9 10 6 H 0.000000 7 H 2.467995 0.000000 8 H 3.088025 1.821032 0.000000 9 C 3.231800 4.085584 3.469464 0.000000 10 C 3.616199 3.531908 2.798735 1.400164 0.000000 11 H 4.089517 5.067937 4.209719 1.088669 2.153272 12 H 2.935157 4.201967 4.040653 1.087617 2.143551 13 C 3.240361 2.503119 2.409139 2.432319 1.401365 14 H 4.469229 4.092860 2.935161 2.140787 1.090155 15 H 4.101114 2.692204 2.581905 3.409838 2.151139 16 H 2.958198 2.593671 3.132636 2.728037 2.146706 11 12 13 14 15 11 H 0.000000 12 H 1.821136 0.000000 13 C 3.412099 2.721327 0.000000 14 H 2.468116 3.087880 2.141384 0.000000 15 H 4.296026 3.784012 1.088877 2.462534 0.000000 16 H 3.789424 2.565861 1.087668 3.088981 1.821062 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 -1.020749 -1.191321 -0.259394 2 6 0 -1.433262 0.035331 0.277694 3 1 0 -1.387257 -2.114319 0.187085 4 1 0 -0.859084 -1.261585 -1.332814 5 6 0 -0.957999 1.240386 -0.254511 6 1 0 -1.822544 0.042388 1.295911 7 1 0 -1.275903 2.180946 0.191940 8 1 0 -0.790221 1.302537 -1.327490 9 6 0 0.957523 -1.239455 0.260228 10 6 0 1.431856 -0.037366 -0.278705 11 1 0 1.274257 -2.182667 -0.181622 12 1 0 0.789548 -1.295791 1.333318 13 6 0 1.022695 1.191986 0.255249 14 1 0 1.814818 -0.049555 -1.299308 15 1 0 1.386769 2.111848 -0.199677 16 1 0 0.869233 1.268830 1.329291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150695 3.9290308 2.4161868 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3161562231 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556472648 A.U. after 14 cycles Convg = 0.5298D-08 -V/T = 2.0102 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 -0.002808904 -0.000966074 -0.000775782 2 6 0.002474898 0.001394790 0.001363529 3 1 -0.000034638 0.000199909 0.000041543 4 1 0.000631089 -0.000255131 0.000580446 5 6 -0.002842490 -0.000202061 -0.001786063 6 1 -0.000162569 -0.000223303 -0.000145222 7 1 0.000132663 0.000045647 -0.000030575 8 1 0.001216876 -0.000234537 -0.000024170 9 6 0.002736275 0.000543331 0.001921526 10 6 -0.002483584 -0.001584262 -0.001482249 11 1 -0.000121166 -0.000066477 -0.000032453 12 1 -0.001117224 0.000111894 0.000081228 13 6 0.002807011 0.001214701 0.000778474 14 1 0.000097233 0.000169998 0.000050350 15 1 0.000042384 -0.000321730 -0.000094242 16 1 -0.000567853 0.000173305 -0.000446338 ------------------------------------------------------------------- Cartesian Forces: Max 0.002842490 RMS 0.001185572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000676309 RMS 0.000171882 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01146 0.00195 0.00439 0.00488 0.00579 Eigenvalues --- 0.00632 0.00638 0.00790 0.00808 0.00882 Eigenvalues --- 0.00921 0.00953 0.00971 0.01041 0.01187 Eigenvalues --- 0.01308 0.01387 0.01571 0.01744 0.02037 Eigenvalues --- 0.02559 0.02840 0.03018 0.03698 0.04433 Eigenvalues --- 0.05002 0.05134 0.06000 0.19469 0.22470 Eigenvalues --- 0.22592 0.25304 0.25717 0.27197 0.27364 Eigenvalues --- 0.27903 0.30476 0.30568 0.30681 0.32159 Eigenvalues --- 0.38158 0.38208 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.30096 -0.29873 0.24687 -0.24501 -0.15957 D25 R13 R5 R24 R7 1 -0.15616 -0.15180 0.15099 -0.13390 0.13075 RFO step: Lambda0=2.391445496D-09 Lambda=-7.10521943D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00839597 RMS(Int)= 0.00025511 Iteration 2 RMS(Cart)= 0.00013023 RMS(Int)= 0.00018703 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64785 0.00036 0.00000 0.00874 0.00899 2.65684 R2 2.05763 0.00014 0.00000 0.00054 0.00055 2.05818 R3 2.05564 -0.00017 0.00000 0.00170 0.00185 2.05749 R4 3.86627 -0.00053 0.00000 -0.09253 -0.09264 3.77363 R5 5.12226 0.00012 0.00000 -0.04153 -0.04175 5.08051 R6 4.72653 -0.00026 0.00000 -0.05366 -0.05364 4.67289 R7 4.56079 -0.00017 0.00000 -0.03961 -0.03972 4.52108 R8 2.64648 0.00067 0.00000 0.00801 0.00803 2.65451 R9 2.06002 0.00016 0.00000 0.00068 0.00068 2.06070 R10 5.12016 0.00003 0.00000 -0.02437 -0.02456 5.09560 R11 5.51715 0.00018 0.00000 0.00391 0.00398 5.52113 R12 5.28688 0.00039 0.00000 0.03640 0.03639 5.32328 R13 5.13021 0.00009 0.00000 -0.04843 -0.04856 5.08165 R14 5.32114 0.00027 0.00000 -0.00733 -0.00714 5.31400 R15 4.73139 -0.00037 0.00000 -0.07175 -0.07174 4.65965 R16 4.56608 -0.00021 0.00000 -0.04403 -0.04407 4.52200 R17 5.29739 0.00035 0.00000 0.01186 0.01202 5.30941 R18 2.05714 0.00018 0.00000 0.00164 0.00162 2.05876 R19 2.05563 -0.00025 0.00000 0.00186 0.00213 2.05777 R20 5.12135 0.00002 0.00000 -0.02295 -0.02309 5.09825 R21 3.86603 -0.00053 0.00000 -0.09154 -0.09162 3.77440 R22 4.72824 -0.00036 0.00000 -0.06893 -0.06896 4.65928 R23 4.56986 -0.00020 0.00000 -0.04765 -0.04762 4.52224 R24 4.73021 -0.00026 0.00000 -0.05930 -0.05923 4.67098 R25 5.28884 0.00042 0.00000 0.04109 0.04109 5.32993 R26 4.55261 -0.00017 0.00000 -0.03036 -0.03053 4.52208 R27 2.64593 0.00068 0.00000 0.00865 0.00871 2.65464 R28 2.05729 0.00013 0.00000 0.00178 0.00183 2.05911 R29 2.05530 -0.00014 0.00000 0.00188 0.00209 2.05738 R30 2.64820 0.00031 0.00000 0.00844 0.00868 2.65688 R31 2.06009 0.00014 0.00000 0.00063 0.00063 2.06072 R32 2.05768 0.00013 0.00000 0.00074 0.00075 2.05843 R33 2.05539 -0.00012 0.00000 0.00157 0.00165 2.05704 A1 2.07810 0.00004 0.00000 -0.00906 -0.00940 2.06870 A2 2.06979 -0.00019 0.00000 -0.00879 -0.00949 2.06031 A3 2.22082 0.00017 0.00000 0.02927 0.02927 2.25008 A4 1.98220 -0.00005 0.00000 -0.01359 -0.01419 1.96801 A5 2.30280 0.00014 0.00000 0.01146 0.01144 2.31424 A6 1.53091 -0.00003 0.00000 0.00784 0.00781 1.53872 A7 1.51595 0.00004 0.00000 -0.00143 -0.00138 1.51457 A8 1.43913 0.00018 0.00000 0.01220 0.01225 1.45138 A9 2.13759 0.00018 0.00000 0.02392 0.02377 2.16136 A10 0.84827 0.00017 0.00000 0.00744 0.00745 0.85572 A11 0.85587 0.00007 0.00000 0.00839 0.00837 0.86423 A12 0.75841 0.00001 0.00000 0.00472 0.00456 0.76297 A13 2.10333 0.00004 0.00000 -0.00652 -0.00727 2.09606 A14 2.05876 -0.00008 0.00000 -0.00443 -0.00466 2.05410 A15 1.67447 0.00001 0.00000 -0.01504 -0.01513 1.65934 A16 1.86076 -0.00009 0.00000 -0.01953 -0.01964 1.84112 A17 2.06074 -0.00006 0.00000 -0.00549 -0.00565 2.05509 A18 1.67393 0.00004 0.00000 -0.00843 -0.00849 1.66543 A19 1.85789 -0.00004 0.00000 -0.01139 -0.01153 1.84636 A20 1.90093 -0.00008 0.00000 -0.00461 -0.00470 1.89622 A21 2.12776 -0.00007 0.00000 -0.01042 -0.01057 2.11719 A22 1.50512 -0.00003 0.00000 -0.00364 -0.00361 1.50151 A23 1.90500 -0.00004 0.00000 -0.00614 -0.00621 1.89879 A24 1.51110 0.00000 0.00000 -0.00780 -0.00780 1.50329 A25 0.92998 0.00019 0.00000 0.00843 0.00832 0.93830 A26 1.03211 0.00010 0.00000 0.00701 0.00687 1.03898 A27 0.76751 0.00002 0.00000 -0.00211 -0.00225 0.76526 A28 0.76646 -0.00005 0.00000 -0.00035 -0.00048 0.76598 A29 1.03220 0.00015 0.00000 0.00720 0.00705 1.03925 A30 0.94941 0.00011 0.00000 0.00633 0.00621 0.95563 A31 2.08117 0.00001 0.00000 -0.01139 -0.01162 2.06955 A32 2.06730 -0.00013 0.00000 -0.00489 -0.00558 2.06172 A33 2.22610 0.00011 0.00000 0.01916 0.01920 2.24530 A34 1.98254 -0.00009 0.00000 -0.01531 -0.01603 1.96651 A35 2.30305 0.00011 0.00000 0.01479 0.01475 2.31780 A36 1.53454 0.00000 0.00000 0.01059 0.01060 1.54514 A37 1.51266 0.00010 0.00000 0.00629 0.00633 1.51899 A38 1.42748 0.00021 0.00000 0.02056 0.02053 1.44801 A39 2.12798 0.00024 0.00000 0.03241 0.03235 2.16033 A40 0.84734 0.00013 0.00000 0.00734 0.00730 0.85464 A41 0.85672 -0.00001 0.00000 0.00544 0.00537 0.86209 A42 0.75752 0.00004 0.00000 0.00715 0.00709 0.76462 A43 0.84762 0.00013 0.00000 0.00746 0.00745 0.85507 A44 0.85683 0.00000 0.00000 0.00570 0.00564 0.86247 A45 2.30092 0.00014 0.00000 0.01893 0.01889 2.31981 A46 0.75751 0.00003 0.00000 0.00707 0.00699 0.76450 A47 2.22183 0.00013 0.00000 0.02307 0.02310 2.24493 A48 1.52866 0.00002 0.00000 0.01623 0.01623 1.54489 A49 1.43648 0.00017 0.00000 0.01333 0.01330 1.44978 A50 1.51398 0.00011 0.00000 0.00783 0.00793 1.52191 A51 2.13401 0.00019 0.00000 0.02689 0.02673 2.16074 A52 2.08179 0.00003 0.00000 -0.01205 -0.01237 2.06942 A53 2.06753 -0.00014 0.00000 -0.00539 -0.00605 2.06148 A54 1.98286 -0.00009 0.00000 -0.01584 -0.01667 1.96618 A55 0.93073 0.00019 0.00000 0.00763 0.00754 0.93826 A56 1.03339 0.00013 0.00000 0.00589 0.00573 1.03913 A57 1.67757 0.00002 0.00000 -0.01777 -0.01779 1.65978 A58 1.89628 -0.00002 0.00000 0.00117 0.00106 1.89734 A59 0.76776 -0.00005 0.00000 -0.00133 -0.00146 0.76630 A60 0.76748 0.00001 0.00000 -0.00242 -0.00256 0.76492 A61 2.12168 -0.00005 0.00000 -0.00443 -0.00459 2.11709 A62 1.03397 0.00010 0.00000 0.00532 0.00519 1.03915 A63 0.95122 0.00010 0.00000 0.00459 0.00448 0.95570 A64 1.86270 -0.00009 0.00000 -0.02171 -0.02180 1.84089 A65 1.50091 0.00003 0.00000 0.00060 0.00060 1.50150 A66 1.67358 0.00004 0.00000 -0.00915 -0.00923 1.66435 A67 1.90013 -0.00007 0.00000 -0.00241 -0.00253 1.89759 A68 1.86115 -0.00006 0.00000 -0.01490 -0.01504 1.84612 A69 1.50418 0.00000 0.00000 -0.00100 -0.00099 1.50320 A70 2.10317 0.00007 0.00000 -0.00680 -0.00763 2.09554 A71 2.05981 -0.00007 0.00000 -0.00484 -0.00488 2.05493 A72 2.05906 -0.00010 0.00000 -0.00431 -0.00448 2.05458 A73 0.84704 0.00018 0.00000 0.00860 0.00864 0.85568 A74 0.85557 0.00006 0.00000 0.00861 0.00857 0.86414 A75 2.29944 0.00015 0.00000 0.01371 0.01374 2.31318 A76 0.75863 0.00000 0.00000 0.00468 0.00454 0.76317 A77 2.22066 0.00020 0.00000 0.03056 0.03064 2.25130 A78 1.53349 -0.00003 0.00000 0.00615 0.00610 1.53959 A79 1.43790 0.00017 0.00000 0.01163 0.01163 1.44953 A80 1.50912 0.00007 0.00000 0.00296 0.00301 1.51213 A81 2.14043 0.00014 0.00000 0.02056 0.02045 2.16088 A82 2.07633 0.00006 0.00000 -0.00796 -0.00842 2.06790 A83 2.07080 -0.00023 0.00000 -0.00971 -0.01033 2.06047 A84 1.98237 -0.00004 0.00000 -0.01331 -0.01383 1.96854 D1 3.11752 -0.00005 0.00000 -0.01153 -0.01148 3.10604 D2 0.34908 0.00026 0.00000 0.03844 0.03827 0.38735 D3 2.36280 0.00018 0.00000 0.01993 0.01982 2.38262 D4 2.00787 0.00018 0.00000 0.01675 0.01671 2.02458 D5 -0.62646 -0.00042 0.00000 -0.07179 -0.07152 -0.69799 D6 2.88828 -0.00012 0.00000 -0.02183 -0.02176 2.86651 D7 -1.38118 -0.00019 0.00000 -0.04033 -0.04022 -1.42140 D8 -1.73612 -0.00019 0.00000 -0.04351 -0.04332 -1.77944 D9 1.17283 -0.00020 0.00000 -0.04045 -0.04041 1.13242 D10 -1.59562 0.00010 0.00000 0.00951 0.00935 -1.58627 D11 0.41811 0.00003 0.00000 -0.00899 -0.00911 0.40900 D12 0.06317 0.00002 0.00000 -0.01217 -0.01221 0.05096 D13 -2.55953 -0.00004 0.00000 0.00366 0.00362 -2.55591 D14 -3.02149 0.00008 0.00000 0.00690 0.00694 -3.01455 D15 -2.17126 -0.00012 0.00000 -0.00676 -0.00684 -2.17809 D16 1.97770 -0.00001 0.00000 0.00591 0.00594 1.98364 D17 -3.08802 -0.00005 0.00000 -0.01101 -0.01096 -3.09898 D18 2.73321 0.00007 0.00000 -0.00777 -0.00764 2.72557 D19 -2.69974 -0.00013 0.00000 -0.02143 -0.02142 -2.72116 D20 1.44922 -0.00001 0.00000 -0.00876 -0.00864 1.44058 D21 -2.05965 -0.00015 0.00000 -0.01216 -0.01228 -2.07193 D22 -2.52161 -0.00003 0.00000 -0.00892 -0.00896 -2.53057 D23 -1.67137 -0.00023 0.00000 -0.02258 -0.02274 -1.69411 D24 2.47758 -0.00012 0.00000 -0.00991 -0.00996 2.46762 D25 -3.11960 0.00009 0.00000 0.01566 0.01560 -3.10400 D26 0.62267 0.00049 0.00000 0.07695 0.07671 0.69938 D27 -1.16127 0.00021 0.00000 0.03771 0.03755 -1.12371 D28 -0.35156 -0.00022 0.00000 -0.03414 -0.03398 -0.38555 D29 -2.89248 0.00018 0.00000 0.02716 0.02713 -2.86535 D30 1.60676 -0.00010 0.00000 -0.01209 -0.01203 1.59474 D31 -2.36082 -0.00013 0.00000 -0.02127 -0.02107 -2.38189 D32 1.38145 0.00027 0.00000 0.04002 0.04005 1.42150 D33 -0.40249 -0.00001 0.00000 0.00078 0.00089 -0.40160 D34 -2.00235 -0.00015 0.00000 -0.02161 -0.02150 -2.02386 D35 1.73992 0.00025 0.00000 0.03969 0.03961 1.77953 D36 -0.04402 -0.00003 0.00000 0.00044 0.00045 -0.04357 D37 -2.70417 -0.00010 0.00000 -0.01723 -0.01726 -2.72144 D38 -1.67727 -0.00011 0.00000 -0.01368 -0.01379 -1.69106 D39 -2.17965 -0.00004 0.00000 0.00280 0.00282 -2.17683 D40 1.44305 -0.00003 0.00000 -0.00559 -0.00552 1.43752 D41 2.46995 -0.00004 0.00000 -0.00204 -0.00205 2.46790 D42 1.96757 0.00003 0.00000 0.01444 0.01456 1.98213 D43 -3.09141 0.00002 0.00000 -0.00834 -0.00833 -3.09974 D44 -2.06451 0.00000 0.00000 -0.00479 -0.00486 -2.06937 D45 -2.56689 0.00008 0.00000 0.01168 0.01175 -2.55514 D46 2.73185 0.00008 0.00000 -0.00853 -0.00849 2.72336 D47 -2.52443 0.00007 0.00000 -0.00497 -0.00502 -2.52945 D48 -3.02681 0.00014 0.00000 0.01150 0.01159 -3.01522 D49 2.41981 -0.00007 0.00000 -0.00518 -0.00522 2.41458 D50 -2.42343 0.00014 0.00000 0.00604 0.00611 -2.41732 D51 3.13589 0.00002 0.00000 0.00365 0.00364 3.13952 D52 1.70736 -0.00022 0.00000 -0.01524 -0.01533 1.69202 D53 -3.13588 -0.00001 0.00000 -0.00402 -0.00400 -3.13988 D54 2.42344 -0.00013 0.00000 -0.00641 -0.00647 2.41696 D55 -3.13780 -0.00001 0.00000 -0.00222 -0.00222 -3.14002 D56 -1.69785 0.00020 0.00000 0.00899 0.00911 -1.68874 D57 -2.42172 0.00008 0.00000 0.00660 0.00664 -2.41508 D58 -0.89794 0.00008 0.00000 0.00803 0.00825 -0.88969 D59 2.70395 0.00010 0.00000 0.01908 0.01900 2.72295 D60 1.67453 0.00022 0.00000 0.02097 0.02103 1.69556 D61 2.15951 0.00013 0.00000 0.01410 0.01408 2.17360 D62 -1.44382 0.00001 0.00000 0.00487 0.00477 -1.43905 D63 -2.47324 0.00012 0.00000 0.00676 0.00680 -2.46644 D64 -1.98826 0.00003 0.00000 -0.00010 -0.00015 -1.98841 D65 3.09864 0.00003 0.00000 0.00455 0.00458 3.10322 D66 2.06922 0.00015 0.00000 0.00644 0.00661 2.07583 D67 2.55421 0.00006 0.00000 -0.00043 -0.00034 2.55386 D68 -2.72205 -0.00007 0.00000 0.00117 0.00113 -2.72092 D69 2.53172 0.00005 0.00000 0.00306 0.00316 2.53487 D70 3.01670 -0.00004 0.00000 -0.00380 -0.00379 3.01291 D71 -2.03830 0.00001 0.00000 0.00802 0.00815 -2.03015 D72 2.56479 -0.00007 0.00000 -0.01154 -0.01155 2.55323 D73 3.02587 -0.00016 0.00000 -0.01207 -0.01216 3.01370 D74 2.16868 0.00007 0.00000 0.00378 0.00369 2.17238 D75 -1.98000 -0.00001 0.00000 -0.00670 -0.00681 -1.98681 D76 3.10222 -0.00002 0.00000 0.00148 0.00155 3.10377 D77 -2.71988 -0.00010 0.00000 0.00095 0.00094 -2.71894 D78 2.70612 0.00013 0.00000 0.01680 0.01680 2.72292 D79 -1.44256 0.00005 0.00000 0.00632 0.00629 -1.43627 D80 2.07510 -0.00002 0.00000 -0.00238 -0.00227 2.07283 D81 2.53618 -0.00010 0.00000 -0.00291 -0.00288 2.53330 D82 1.67900 0.00012 0.00000 0.01294 0.01298 1.69198 D83 -2.46968 0.00004 0.00000 0.00247 0.00247 -2.46721 D84 -2.02890 -0.00004 0.00000 0.00210 0.00225 -2.02666 D85 -0.90617 0.00009 0.00000 0.01378 0.01392 -0.89225 D86 0.41836 -0.00004 0.00000 -0.01119 -0.01146 0.40690 D87 0.06180 -0.00001 0.00000 -0.01191 -0.01202 0.04978 D88 1.17637 -0.00027 0.00000 -0.04868 -0.04866 1.12772 D89 -1.58939 0.00004 0.00000 -0.00076 -0.00094 -1.59033 D90 2.36431 0.00014 0.00000 0.02223 0.02197 2.38629 D91 2.00776 0.00017 0.00000 0.02151 0.02141 2.02916 D92 3.12233 -0.00009 0.00000 -0.01526 -0.01523 3.10710 D93 0.35657 0.00022 0.00000 0.03266 0.03249 0.38906 D94 -1.37577 -0.00026 0.00000 -0.04251 -0.04255 -1.41831 D95 -1.73232 -0.00023 0.00000 -0.04323 -0.04311 -1.77544 D96 -0.61775 -0.00049 0.00000 -0.08000 -0.07975 -0.69750 D97 2.89967 -0.00017 0.00000 -0.03208 -0.03203 2.86764 D98 -0.40691 -0.00001 0.00000 0.00261 0.00270 -0.40421 D99 -2.35361 -0.00020 0.00000 -0.02598 -0.02586 -2.37947 D100 1.39139 0.00018 0.00000 0.03326 0.03313 1.42452 D101 -0.04939 -0.00002 0.00000 0.00398 0.00401 -0.04538 D102 -1.99609 -0.00021 0.00000 -0.02461 -0.02454 -2.02064 D103 1.74890 0.00017 0.00000 0.03462 0.03444 1.78334 D104 -1.16740 0.00024 0.00000 0.03915 0.03905 -1.12835 D105 -3.11410 0.00006 0.00000 0.01057 0.01049 -3.10361 D106 0.63090 0.00043 0.00000 0.06980 0.06948 0.70038 D107 1.59852 -0.00007 0.00000 -0.00886 -0.00874 1.58978 D108 -0.34818 -0.00025 0.00000 -0.03744 -0.03730 -0.38548 D109 -2.88637 0.00012 0.00000 0.02179 0.02169 -2.86468 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.046346 0.001800 NO RMS Displacement 0.008396 0.001200 NO Predicted change in Energy=-3.988595D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.993130 2.576180 0.609875 2 6 0 2.847952 2.013658 -0.354234 3 1 0 1.957071 2.124208 1.600152 4 1 0 1.896131 3.660265 0.637891 5 6 0 2.888681 2.543606 -1.654502 6 1 0 3.148699 0.974102 -0.220020 7 1 0 3.533444 2.066476 -2.391747 8 1 0 2.848969 3.625733 -1.769299 9 6 0 0.168728 2.176125 -0.096666 10 6 0 0.208217 2.707907 -1.396296 11 1 0 -0.478361 2.650099 0.640850 12 1 0 0.211228 1.094130 0.016436 13 6 0 1.063164 2.146918 -2.361218 14 1 0 -0.093142 3.747531 -1.528680 15 1 0 1.099761 2.601942 -3.350224 16 1 0 1.159248 1.063063 -2.391941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405938 0.000000 3 H 1.089140 2.150701 0.000000 4 H 1.088775 2.145131 1.813595 0.000000 5 C 2.435258 1.404707 3.411241 2.736266 0.000000 6 H 2.142597 1.090476 2.460843 3.085516 2.142123 7 H 3.412053 2.150383 4.292265 3.794689 1.089450 8 H 2.737607 2.145039 3.795162 2.589142 1.088923 9 C 1.996919 2.696475 2.465778 2.392941 3.155953 10 C 2.688492 2.921656 3.518224 2.809618 2.697879 11 H 2.472789 3.529816 2.669860 2.580437 4.076390 12 H 2.392450 2.816956 2.572390 3.132117 3.473006 13 C 3.142690 2.689091 4.061039 3.461027 1.997329 14 H 3.209051 3.610495 4.077762 2.942593 3.218157 15 H 4.059699 3.518267 5.046725 4.202299 2.465585 16 H 3.463494 2.812046 4.207061 4.058120 2.393066 6 7 8 9 10 6 H 0.000000 7 H 2.461241 0.000000 8 H 3.085652 1.813072 0.000000 9 C 3.215634 4.074399 3.476026 0.000000 10 C 3.610559 3.529800 2.820480 1.404773 0.000000 11 H 4.087251 5.062789 4.222772 1.089635 2.150510 12 H 2.949416 4.216861 4.068850 1.088721 2.144784 13 C 3.210869 2.471777 2.392982 2.434967 1.405958 14 H 4.462514 4.089371 2.954446 2.142091 1.090486 15 H 4.079973 2.669871 2.570448 3.410832 2.150329 16 H 2.946706 2.577527 3.132111 2.736480 2.145060 11 12 13 14 15 11 H 0.000000 12 H 1.812861 0.000000 13 C 3.412023 2.736311 0.000000 14 H 2.461627 3.085541 2.142925 0.000000 15 H 4.292022 3.794389 1.089274 2.460369 0.000000 16 H 3.794505 2.588433 1.088539 3.085460 1.813833 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 -0.858758 -1.290760 -0.255746 2 6 0 -1.431430 -0.117604 0.266185 3 1 0 -1.134705 -2.246306 0.188113 4 1 0 -0.711808 -1.353393 -1.332739 5 6 0 -1.066423 1.135626 -0.252839 6 1 0 -1.817235 -0.152139 1.285548 7 1 0 -1.498517 2.030510 0.193681 8 1 0 -0.933335 1.226254 -1.329792 9 6 0 1.065595 -1.135302 0.254535 10 6 0 1.431709 0.116947 -0.266255 11 1 0 1.499653 -2.031090 -0.188704 12 1 0 0.930335 -1.223506 1.331214 13 6 0 0.859239 1.290905 0.254146 14 1 0 1.817578 0.149553 -1.285668 15 1 0 1.134481 2.245367 -0.192803 16 1 0 0.713956 1.355867 1.330989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5172730 4.0047390 2.4384692 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9989266080 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556831631 A.U. after 14 cycles Convg = 0.1845D-08 -V/T = 2.0102 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 -0.000512167 0.000244488 -0.000143675 2 6 -0.000585426 0.000008885 0.000866513 3 1 -0.000012738 -0.000151889 0.000232641 4 1 -0.000133713 -0.000372651 0.000034349 5 6 -0.001113951 0.000594790 -0.000765660 6 1 0.000060545 -0.000037271 -0.000001466 7 1 -0.000225179 -0.000257582 -0.000156685 8 1 -0.000084936 -0.000398106 0.000003493 9 6 0.000970026 -0.000453222 0.000855715 10 6 0.000714746 -0.000073672 -0.000840053 11 1 0.000374204 0.000259623 0.000126658 12 1 0.000041793 0.000256134 0.000002458 13 6 0.000377603 0.000095517 0.000038696 14 1 -0.000060752 0.000017091 -0.000027685 15 1 0.000004673 0.000031966 -0.000198085 16 1 0.000185273 0.000235899 -0.000027214 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113951 RMS 0.000404282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000528964 RMS 0.000098062 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01140 0.00194 0.00338 0.00486 0.00573 Eigenvalues --- 0.00629 0.00638 0.00786 0.00806 0.00877 Eigenvalues --- 0.00915 0.00950 0.00968 0.01038 0.01195 Eigenvalues --- 0.01312 0.01382 0.01560 0.01741 0.02055 Eigenvalues --- 0.02545 0.02823 0.03003 0.03667 0.04351 Eigenvalues --- 0.04925 0.05085 0.05915 0.19349 0.22382 Eigenvalues --- 0.22492 0.25237 0.25599 0.26987 0.27278 Eigenvalues --- 0.27733 0.30381 0.30478 0.30610 0.32077 Eigenvalues --- 0.38157 0.38205 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 -0.30288 0.29927 -0.24725 0.24445 0.15739 D25 R13 R5 R24 R7 1 0.15437 0.15316 -0.15301 0.13325 -0.13182 RFO step: Lambda0=1.646041314D-08 Lambda=-1.23824396D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491846 RMS(Int)= 0.00004185 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00002618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65684 -0.00003 0.00000 0.00227 0.00226 2.65910 R2 2.05818 0.00028 0.00000 0.00070 0.00069 2.05887 R3 2.05749 -0.00019 0.00000 -0.00066 -0.00068 2.05680 R4 3.77363 -0.00023 0.00000 -0.04837 -0.04839 3.72524 R5 5.08051 0.00018 0.00000 -0.01911 -0.01913 5.06138 R6 4.67289 -0.00027 0.00000 -0.04331 -0.04329 4.62961 R7 4.52108 -0.00010 0.00000 -0.02634 -0.02635 4.49472 R8 2.65451 0.00052 0.00000 0.00526 0.00528 2.65979 R9 2.06070 0.00006 0.00000 0.00015 0.00015 2.06085 R10 5.09560 -0.00031 0.00000 -0.03106 -0.03109 5.06451 R11 5.52113 -0.00012 0.00000 -0.01395 -0.01395 5.50718 R12 5.32328 -0.00019 0.00000 -0.00689 -0.00687 5.31641 R13 5.08165 0.00021 0.00000 -0.02099 -0.02099 5.06066 R14 5.31400 0.00014 0.00000 -0.01300 -0.01299 5.30101 R15 4.65965 -0.00006 0.00000 -0.03471 -0.03469 4.62495 R16 4.52200 -0.00023 0.00000 -0.03677 -0.03676 4.48524 R17 5.30941 0.00013 0.00000 -0.00378 -0.00378 5.30563 R18 2.05876 0.00017 0.00000 0.00074 0.00072 2.05948 R19 2.05777 -0.00021 0.00000 0.00052 0.00055 2.05832 R20 5.09825 -0.00033 0.00000 -0.03337 -0.03339 5.06487 R21 3.77440 -0.00022 0.00000 -0.04826 -0.04827 3.72614 R22 4.65928 -0.00007 0.00000 -0.03324 -0.03323 4.62605 R23 4.52224 -0.00020 0.00000 -0.03927 -0.03926 4.48298 R24 4.67098 -0.00020 0.00000 -0.04005 -0.04003 4.63096 R25 5.32993 -0.00023 0.00000 -0.01152 -0.01150 5.31843 R26 4.52208 -0.00015 0.00000 -0.02398 -0.02400 4.49809 R27 2.65464 0.00053 0.00000 0.00517 0.00520 2.65983 R28 2.05911 0.00010 0.00000 0.00030 0.00028 2.05939 R29 2.05738 -0.00013 0.00000 0.00058 0.00060 2.05798 R30 2.65688 -0.00005 0.00000 0.00205 0.00202 2.65890 R31 2.06072 0.00004 0.00000 0.00013 0.00013 2.06085 R32 2.05843 0.00021 0.00000 0.00062 0.00060 2.05903 R33 2.05704 -0.00009 0.00000 -0.00042 -0.00045 2.05659 A1 2.06870 0.00002 0.00000 -0.00498 -0.00499 2.06371 A2 2.06031 -0.00003 0.00000 0.00102 0.00100 2.06130 A3 2.25008 0.00001 0.00000 0.00907 0.00908 2.25917 A4 1.96801 0.00002 0.00000 -0.00477 -0.00484 1.96316 A5 2.31424 0.00008 0.00000 0.00705 0.00704 2.32127 A6 1.53872 -0.00004 0.00000 0.00535 0.00534 1.54406 A7 1.51457 0.00001 0.00000 -0.00013 -0.00013 1.51444 A8 1.45138 0.00002 0.00000 -0.00266 -0.00269 1.44869 A9 2.16136 0.00003 0.00000 0.00548 0.00543 2.16679 A10 0.85572 0.00013 0.00000 0.00518 0.00519 0.86091 A11 0.86423 0.00005 0.00000 0.00443 0.00443 0.86867 A12 0.76297 0.00004 0.00000 0.00532 0.00532 0.76829 A13 2.09606 0.00002 0.00000 -0.00300 -0.00310 2.09296 A14 2.05410 -0.00003 0.00000 -0.00055 -0.00054 2.05356 A15 1.65934 0.00011 0.00000 -0.00080 -0.00081 1.65853 A16 1.84112 0.00009 0.00000 -0.00036 -0.00037 1.84075 A17 2.05509 0.00000 0.00000 -0.00172 -0.00172 2.05336 A18 1.66543 0.00002 0.00000 -0.00551 -0.00549 1.65994 A19 1.84636 -0.00002 0.00000 -0.00602 -0.00603 1.84034 A20 1.89622 -0.00003 0.00000 0.00282 0.00280 1.89902 A21 2.11719 0.00000 0.00000 0.00082 0.00080 2.11799 A22 1.50151 -0.00002 0.00000 0.00176 0.00176 1.50327 A23 1.89879 0.00000 0.00000 -0.00001 -0.00002 1.89877 A24 1.50329 0.00003 0.00000 -0.00108 -0.00109 1.50221 A25 0.93830 0.00012 0.00000 0.00586 0.00586 0.94416 A26 1.03898 0.00008 0.00000 0.00766 0.00766 1.04664 A27 0.76526 0.00008 0.00000 0.00181 0.00179 0.76706 A28 0.76598 -0.00003 0.00000 0.00278 0.00277 0.76874 A29 1.03925 0.00009 0.00000 0.00531 0.00530 1.04456 A30 0.95563 0.00009 0.00000 0.00691 0.00692 0.96254 A31 2.06955 0.00001 0.00000 -0.00572 -0.00576 2.06380 A32 2.06172 -0.00008 0.00000 -0.00355 -0.00367 2.05805 A33 2.24530 0.00008 0.00000 0.01172 0.01174 2.25704 A34 1.96651 0.00003 0.00000 -0.00432 -0.00443 1.96208 A35 2.31780 -0.00003 0.00000 0.00560 0.00563 2.32343 A36 1.54514 -0.00008 0.00000 0.00129 0.00128 1.54643 A37 1.51899 -0.00006 0.00000 -0.00306 -0.00308 1.51591 A38 1.44801 0.00007 0.00000 0.00722 0.00721 1.45522 A39 2.16033 0.00010 0.00000 0.01450 0.01452 2.17485 A40 0.85464 0.00008 0.00000 0.00561 0.00564 0.86028 A41 0.86209 0.00002 0.00000 0.00770 0.00775 0.86984 A42 0.76462 0.00005 0.00000 0.00494 0.00496 0.76958 A43 0.85507 0.00009 0.00000 0.00534 0.00537 0.86044 A44 0.86247 0.00000 0.00000 0.00698 0.00703 0.86950 A45 2.31981 -0.00004 0.00000 0.00335 0.00336 2.32317 A46 0.76450 0.00005 0.00000 0.00497 0.00498 0.76948 A47 2.24493 0.00008 0.00000 0.01293 0.01293 2.25787 A48 1.54489 -0.00010 0.00000 0.00130 0.00130 1.54619 A49 1.44978 0.00006 0.00000 0.00380 0.00379 1.45357 A50 1.52191 -0.00005 0.00000 -0.00604 -0.00606 1.51586 A51 2.16074 0.00008 0.00000 0.01238 0.01236 2.17310 A52 2.06942 0.00003 0.00000 -0.00493 -0.00495 2.06447 A53 2.06148 -0.00008 0.00000 -0.00342 -0.00352 2.05796 A54 1.96618 0.00003 0.00000 -0.00405 -0.00415 1.96203 A55 0.93826 0.00012 0.00000 0.00580 0.00580 0.94407 A56 1.03913 0.00008 0.00000 0.00520 0.00519 1.04432 A57 1.65978 0.00012 0.00000 -0.00149 -0.00148 1.65829 A58 1.89734 0.00000 0.00000 0.00313 0.00311 1.90045 A59 0.76630 -0.00004 0.00000 0.00195 0.00194 0.76824 A60 0.76492 0.00007 0.00000 0.00209 0.00207 0.76699 A61 2.11709 0.00000 0.00000 0.00224 0.00222 2.11931 A62 1.03915 0.00007 0.00000 0.00670 0.00670 1.04586 A63 0.95570 0.00008 0.00000 0.00599 0.00599 0.96169 A64 1.84089 0.00008 0.00000 -0.00076 -0.00077 1.84012 A65 1.50150 0.00005 0.00000 0.00266 0.00265 1.50416 A66 1.66435 0.00002 0.00000 -0.00456 -0.00456 1.65979 A67 1.89759 -0.00004 0.00000 0.00183 0.00182 1.89941 A68 1.84612 -0.00002 0.00000 -0.00651 -0.00652 1.83960 A69 1.50320 -0.00002 0.00000 0.00057 0.00057 1.50376 A70 2.09554 0.00005 0.00000 -0.00242 -0.00252 2.09302 A71 2.05493 -0.00001 0.00000 -0.00114 -0.00111 2.05382 A72 2.05458 -0.00005 0.00000 -0.00124 -0.00124 2.05333 A73 0.85568 0.00013 0.00000 0.00503 0.00504 0.86072 A74 0.86414 0.00003 0.00000 0.00446 0.00446 0.86860 A75 2.31318 0.00009 0.00000 0.00843 0.00844 2.32161 A76 0.76317 0.00003 0.00000 0.00482 0.00482 0.76799 A77 2.25130 0.00001 0.00000 0.00757 0.00758 2.25888 A78 1.53959 -0.00003 0.00000 0.00458 0.00457 1.54416 A79 1.44953 -0.00001 0.00000 -0.00238 -0.00241 1.44712 A80 1.51213 0.00004 0.00000 0.00296 0.00296 1.51509 A81 2.16088 -0.00001 0.00000 0.00386 0.00383 2.16471 A82 2.06790 0.00004 0.00000 -0.00429 -0.00431 2.06360 A83 2.06047 -0.00002 0.00000 0.00197 0.00194 2.06241 A84 1.96854 0.00000 0.00000 -0.00524 -0.00527 1.96328 D1 3.10604 -0.00004 0.00000 -0.00708 -0.00706 3.09898 D2 0.38735 -0.00002 0.00000 0.00688 0.00688 0.39423 D3 2.38262 0.00003 0.00000 0.00620 0.00618 2.38880 D4 2.02458 0.00005 0.00000 0.00525 0.00524 2.02982 D5 -0.69799 -0.00002 0.00000 -0.02249 -0.02248 -0.72047 D6 2.86651 0.00000 0.00000 -0.00854 -0.00855 2.85797 D7 -1.42140 0.00005 0.00000 -0.00922 -0.00925 -1.43065 D8 -1.77944 0.00007 0.00000 -0.01017 -0.01019 -1.78963 D9 1.13242 -0.00001 0.00000 -0.01853 -0.01855 1.11387 D10 -1.58627 0.00000 0.00000 -0.00457 -0.00461 -1.59088 D11 0.40900 0.00006 0.00000 -0.00526 -0.00532 0.40369 D12 0.05096 0.00008 0.00000 -0.00620 -0.00625 0.04471 D13 -2.55591 0.00001 0.00000 0.00662 0.00664 -2.54928 D14 -3.01455 0.00006 0.00000 0.00643 0.00645 -3.00810 D15 -2.17809 0.00004 0.00000 0.00415 0.00414 -2.17396 D16 1.98364 0.00003 0.00000 0.00521 0.00521 1.98885 D17 -3.09898 -0.00004 0.00000 -0.00605 -0.00604 -3.10502 D18 2.72557 0.00001 0.00000 -0.00624 -0.00622 2.71935 D19 -2.72116 -0.00001 0.00000 -0.00852 -0.00854 -2.72970 D20 1.44058 -0.00002 0.00000 -0.00746 -0.00747 1.43311 D21 -2.07193 -0.00007 0.00000 -0.00322 -0.00322 -2.07515 D22 -2.53057 -0.00002 0.00000 -0.00341 -0.00340 -2.53398 D23 -1.69411 -0.00005 0.00000 -0.00569 -0.00572 -1.69984 D24 2.46762 -0.00005 0.00000 -0.00463 -0.00465 2.46297 D25 -3.10400 0.00002 0.00000 0.00380 0.00379 -3.10021 D26 0.69938 0.00007 0.00000 0.02674 0.02669 0.72607 D27 -1.12371 -0.00003 0.00000 0.01052 0.01049 -1.11323 D28 -0.38555 0.00000 0.00000 -0.00989 -0.00986 -0.39541 D29 -2.86535 0.00005 0.00000 0.01305 0.01304 -2.85231 D30 1.59474 -0.00004 0.00000 -0.00316 -0.00317 1.59157 D31 -2.38189 0.00003 0.00000 -0.00921 -0.00919 -2.39107 D32 1.42150 0.00008 0.00000 0.01373 0.01371 1.43521 D33 -0.40160 -0.00001 0.00000 -0.00248 -0.00249 -0.40409 D34 -2.02386 0.00004 0.00000 -0.00811 -0.00810 -2.03196 D35 1.77953 0.00009 0.00000 0.01483 0.01480 1.79432 D36 -0.04357 -0.00001 0.00000 -0.00139 -0.00141 -0.04498 D37 -2.72144 -0.00006 0.00000 -0.00834 -0.00834 -2.72978 D38 -1.69106 -0.00004 0.00000 -0.00737 -0.00739 -1.69845 D39 -2.17683 0.00002 0.00000 0.00267 0.00264 -2.17419 D40 1.43752 -0.00005 0.00000 -0.00484 -0.00483 1.43269 D41 2.46790 -0.00003 0.00000 -0.00387 -0.00388 2.46402 D42 1.98213 0.00003 0.00000 0.00617 0.00615 1.98828 D43 -3.09974 0.00000 0.00000 -0.00553 -0.00550 -3.10525 D44 -2.06937 0.00002 0.00000 -0.00456 -0.00455 -2.07392 D45 -2.55514 0.00007 0.00000 0.00548 0.00548 -2.54966 D46 2.72336 0.00006 0.00000 -0.00420 -0.00418 2.71918 D47 -2.52945 0.00008 0.00000 -0.00324 -0.00323 -2.53267 D48 -3.01522 0.00013 0.00000 0.00680 0.00680 -3.00841 D49 2.41458 -0.00002 0.00000 -0.00268 -0.00268 2.41190 D50 -2.41732 0.00010 0.00000 0.00386 0.00387 -2.41345 D51 3.13952 0.00001 0.00000 0.00310 0.00310 -3.14057 D52 1.69202 -0.00011 0.00000 -0.00910 -0.00910 1.68292 D53 -3.13988 0.00000 0.00000 -0.00256 -0.00255 3.14075 D54 2.41696 -0.00009 0.00000 -0.00332 -0.00332 2.41364 D55 -3.14002 0.00000 0.00000 -0.00149 -0.00148 -3.14150 D56 -1.68874 0.00011 0.00000 0.00505 0.00507 -1.68367 D57 -2.41508 0.00002 0.00000 0.00429 0.00430 -2.41078 D58 -0.88969 0.00004 0.00000 0.00220 0.00224 -0.88745 D59 2.72295 0.00000 0.00000 0.00626 0.00626 2.72921 D60 1.69556 0.00004 0.00000 0.00409 0.00409 1.69965 D61 2.17360 -0.00003 0.00000 0.00122 0.00120 2.17480 D62 -1.43905 0.00002 0.00000 0.00530 0.00529 -1.43376 D63 -2.46644 0.00006 0.00000 0.00312 0.00312 -2.46332 D64 -1.98841 -0.00001 0.00000 0.00025 0.00024 -1.98817 D65 3.10322 0.00003 0.00000 0.00046 0.00047 3.10370 D66 2.07583 0.00007 0.00000 -0.00172 -0.00169 2.07414 D67 2.55386 0.00000 0.00000 -0.00459 -0.00458 2.54928 D68 -2.72092 0.00000 0.00000 0.00024 0.00024 -2.72068 D69 2.53487 0.00004 0.00000 -0.00194 -0.00193 2.53294 D70 3.01291 -0.00003 0.00000 -0.00481 -0.00482 3.00809 D71 -2.03015 0.00000 0.00000 0.00430 0.00422 -2.02593 D72 2.55323 -0.00006 0.00000 -0.00422 -0.00421 2.54903 D73 3.01370 -0.00013 0.00000 -0.00589 -0.00589 3.00782 D74 2.17238 0.00000 0.00000 0.00248 0.00245 2.17483 D75 -1.98681 -0.00001 0.00000 -0.00028 -0.00028 -1.98709 D76 3.10377 0.00000 0.00000 0.00033 0.00035 3.10412 D77 -2.71894 -0.00007 0.00000 -0.00134 -0.00133 -2.72027 D78 2.72292 0.00006 0.00000 0.00703 0.00701 2.72993 D79 -1.43627 0.00005 0.00000 0.00428 0.00428 -1.43199 D80 2.07283 -0.00002 0.00000 -0.00009 -0.00008 2.07275 D81 2.53330 -0.00009 0.00000 -0.00177 -0.00176 2.53154 D82 1.69198 0.00004 0.00000 0.00661 0.00658 1.69856 D83 -2.46721 0.00003 0.00000 0.00385 0.00385 -2.46336 D84 -2.02666 -0.00001 0.00000 0.00036 0.00031 -2.02635 D85 -0.89225 0.00002 0.00000 0.00581 0.00583 -0.88642 D86 0.40690 -0.00001 0.00000 -0.00473 -0.00475 0.40215 D87 0.04978 -0.00001 0.00000 -0.00694 -0.00694 0.04283 D88 1.12772 0.00001 0.00000 -0.01631 -0.01631 1.11140 D89 -1.59033 0.00003 0.00000 -0.00367 -0.00370 -1.59403 D90 2.38629 -0.00006 0.00000 0.00402 0.00401 2.39030 D91 2.02916 -0.00006 0.00000 0.00182 0.00182 2.03098 D92 3.10710 -0.00004 0.00000 -0.00755 -0.00755 3.09955 D93 0.38906 -0.00002 0.00000 0.00508 0.00506 0.39412 D94 -1.41831 -0.00009 0.00000 -0.01691 -0.01690 -1.43521 D95 -1.77544 -0.00008 0.00000 -0.01912 -0.01909 -1.79453 D96 -0.69750 -0.00007 0.00000 -0.02849 -0.02846 -0.72596 D97 2.86764 -0.00005 0.00000 -0.01586 -0.01584 2.85180 D98 -0.40421 -0.00004 0.00000 -0.00060 -0.00056 -0.40477 D99 -2.37947 -0.00004 0.00000 -0.01019 -0.01017 -2.38964 D100 1.42452 -0.00007 0.00000 0.00354 0.00357 1.42808 D101 -0.04538 -0.00007 0.00000 -0.00055 -0.00053 -0.04590 D102 -2.02064 -0.00007 0.00000 -0.01015 -0.01014 -2.03077 D103 1.78334 -0.00010 0.00000 0.00358 0.00360 1.78695 D104 -1.12835 0.00003 0.00000 0.01437 0.01435 -1.11399 D105 -3.10361 0.00003 0.00000 0.00477 0.00474 -3.09886 D106 0.70038 0.00000 0.00000 0.01850 0.01848 0.71886 D107 1.58978 0.00002 0.00000 0.00176 0.00177 1.59155 D108 -0.38548 0.00002 0.00000 -0.00784 -0.00784 -0.39332 D109 -2.86468 -0.00001 0.00000 0.00590 0.00590 -2.85878 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.027225 0.001800 NO RMS Displacement 0.004917 0.001200 NO Predicted change in Energy=-6.364846D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982648 2.573104 0.608077 2 6 0 2.844243 2.015298 -0.354488 3 1 0 1.951825 2.118373 1.597669 4 1 0 1.887982 3.656768 0.644885 5 6 0 2.874274 2.542326 -1.659246 6 1 0 3.147034 0.976114 -0.221346 7 1 0 3.522565 2.064718 -2.393642 8 1 0 2.845323 3.625238 -1.772621 9 6 0 0.182204 2.179957 -0.091862 10 6 0 0.211940 2.705960 -1.397066 11 1 0 -0.465524 2.657768 0.642831 12 1 0 0.211724 1.097318 0.022268 13 6 0 1.073620 2.147832 -2.359215 14 1 0 -0.091781 3.744690 -1.531593 15 1 0 1.104153 2.602014 -3.349164 16 1 0 1.170691 1.064464 -2.395111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407133 0.000000 3 H 1.089505 2.148941 0.000000 4 H 1.088414 2.146533 1.810671 0.000000 5 C 2.436534 1.407499 3.411472 2.742950 0.000000 6 H 2.143389 1.090556 2.458067 3.085689 2.143589 7 H 3.411762 2.149584 4.289599 3.799886 1.089829 8 H 2.742064 2.145462 3.798398 2.600352 1.089216 9 C 1.971313 2.680025 2.447419 2.373487 3.136119 10 C 2.678368 2.914275 3.512961 2.807617 2.680212 11 H 2.449882 3.515960 2.654475 2.556755 4.057973 12 H 2.378505 2.813323 2.559764 3.122223 3.464781 13 C 3.132413 2.677985 4.053276 3.459002 1.971786 14 H 3.202196 3.605081 4.075968 2.943509 3.203039 15 H 4.053683 3.512867 5.042183 4.204679 2.448003 16 H 3.457514 2.805174 4.202759 4.059079 2.372291 6 7 8 9 10 6 H 0.000000 7 H 2.458648 0.000000 8 H 3.084694 1.810952 0.000000 9 C 3.202533 4.058261 3.464965 0.000000 10 C 3.604089 3.516332 2.814394 1.407523 0.000000 11 H 4.077419 5.047448 4.210952 1.089784 2.149991 12 H 2.947895 4.211193 4.067904 1.089038 2.145283 13 C 3.200384 2.450597 2.380284 2.436503 1.407028 14 H 4.457767 4.077859 2.949397 2.143895 1.090552 15 H 4.074329 2.655264 2.562060 3.411472 2.148845 16 H 2.939216 2.555742 3.122410 2.743426 2.147045 11 12 13 14 15 11 H 0.000000 12 H 1.810737 0.000000 13 C 3.411933 2.741880 0.000000 14 H 2.459513 3.084669 2.143146 0.000000 15 H 4.289874 3.798301 1.089592 2.457546 0.000000 16 H 3.800646 2.600849 1.088300 3.085953 1.810719 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 -0.903071 -1.254136 -0.254124 2 6 0 -1.432419 -0.056243 0.260528 3 1 0 -1.226448 -2.194183 0.191702 4 1 0 -0.760887 -1.331159 -1.330459 5 6 0 -1.000408 1.180453 -0.254256 6 1 0 -1.823945 -0.071807 1.278260 7 1 0 -1.398852 2.091950 0.190876 8 1 0 -0.870867 1.266866 -1.332283 9 6 0 1.000352 -1.180570 0.253462 10 6 0 1.432726 0.056461 -0.260278 11 1 0 1.398181 -2.092165 -0.191910 12 1 0 0.870043 -1.267512 1.331175 13 6 0 0.903143 1.253993 0.254688 14 1 0 1.825557 0.073032 -1.277487 15 1 0 1.226877 2.194288 -0.190569 16 1 0 0.758409 1.330941 1.330572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5167021 4.0577894 2.4550269 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5079107534 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19758005. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556951032 A.U. after 11 cycles Convg = 0.9126D-08 -V/T = 2.0102 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 -0.000354387 -0.000035462 0.000217981 2 6 -0.000342652 0.000102588 -0.000357772 3 1 -0.000024870 -0.000099719 0.000232661 4 1 0.000186247 0.000078337 -0.000111517 5 6 0.000168316 0.000541402 0.000100177 6 1 -0.000026345 0.000023275 0.000049023 7 1 -0.000139625 -0.000140153 -0.000113799 8 1 -0.000310217 -0.000406733 -0.000039668 9 6 0.000013908 -0.000493180 0.000013117 10 6 0.000328978 -0.000099263 0.000311986 11 1 0.000078611 0.000165544 0.000077061 12 1 0.000238619 0.000286928 0.000027899 13 6 0.000419167 0.000178035 -0.000318202 14 1 0.000032112 -0.000027261 -0.000016906 15 1 0.000027870 0.000064046 -0.000184153 16 1 -0.000295731 -0.000138385 0.000112111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541402 RMS 0.000219182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000218767 RMS 0.000053761 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01138 0.00192 0.00266 0.00486 0.00586 Eigenvalues --- 0.00627 0.00633 0.00785 0.00834 0.00876 Eigenvalues --- 0.00922 0.00949 0.00968 0.01037 0.01218 Eigenvalues --- 0.01310 0.01380 0.01558 0.01744 0.02037 Eigenvalues --- 0.02542 0.02818 0.02999 0.03663 0.04333 Eigenvalues --- 0.04910 0.05063 0.05887 0.19316 0.22358 Eigenvalues --- 0.22463 0.25213 0.25555 0.26927 0.27253 Eigenvalues --- 0.27683 0.30357 0.30454 0.30592 0.32057 Eigenvalues --- 0.38157 0.38204 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 -0.30662 0.29629 -0.24952 0.24173 0.15613 R5 D25 R13 R7 R6 1 -0.15476 0.15387 0.15146 -0.13388 -0.13205 RFO step: Lambda0=7.053188266D-08 Lambda=-2.75353384D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253896 RMS(Int)= 0.00001543 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65910 0.00015 0.00000 0.00136 0.00135 2.66045 R2 2.05887 0.00019 0.00000 0.00093 0.00093 2.05980 R3 2.05680 -0.00002 0.00000 0.00124 0.00126 2.05806 R4 3.72524 -0.00006 0.00000 -0.01631 -0.01632 3.70892 R5 5.06138 -0.00001 0.00000 -0.01097 -0.01097 5.05041 R6 4.62961 -0.00007 0.00000 -0.01836 -0.01836 4.61124 R7 4.49472 -0.00011 0.00000 -0.01645 -0.01645 4.47828 R8 2.65979 0.00006 0.00000 -0.00027 -0.00028 2.65950 R9 2.06085 -0.00002 0.00000 -0.00001 -0.00001 2.06084 R10 5.06451 -0.00007 0.00000 -0.01194 -0.01194 5.05257 R11 5.50718 -0.00016 0.00000 -0.01098 -0.01098 5.49620 R12 5.31641 -0.00009 0.00000 -0.01072 -0.01072 5.30569 R13 5.06066 0.00000 0.00000 -0.01303 -0.01305 5.04761 R14 5.30101 0.00003 0.00000 0.00209 0.00211 5.30312 R15 4.62495 0.00005 0.00000 -0.01379 -0.01379 4.61116 R16 4.48524 0.00007 0.00000 -0.00106 -0.00105 4.48419 R17 5.30563 0.00001 0.00000 0.00091 0.00092 5.30655 R18 2.05948 0.00010 0.00000 -0.00001 -0.00002 2.05946 R19 2.05832 -0.00022 0.00000 -0.00157 -0.00158 2.05674 R20 5.06487 -0.00006 0.00000 -0.01289 -0.01288 5.05198 R21 3.72614 -0.00004 0.00000 -0.01819 -0.01819 3.70794 R22 4.62605 0.00005 0.00000 -0.01620 -0.01620 4.60985 R23 4.48298 0.00012 0.00000 0.00377 0.00377 4.48675 R24 4.63096 -0.00008 0.00000 -0.02205 -0.02205 4.60891 R25 5.31843 -0.00012 0.00000 -0.01519 -0.01518 5.30325 R26 4.49809 -0.00015 0.00000 -0.02005 -0.02004 4.47804 R27 2.65983 0.00009 0.00000 -0.00026 -0.00027 2.65956 R28 2.05939 0.00011 0.00000 0.00018 0.00017 2.05957 R29 2.05798 -0.00016 0.00000 -0.00102 -0.00103 2.05695 R30 2.65890 0.00015 0.00000 0.00167 0.00166 2.66056 R31 2.06085 -0.00003 0.00000 -0.00005 -0.00005 2.06080 R32 2.05903 0.00014 0.00000 0.00083 0.00083 2.05986 R33 2.05659 0.00000 0.00000 0.00158 0.00163 2.05821 A1 2.06371 0.00007 0.00000 0.00070 0.00069 2.06441 A2 2.06130 -0.00015 0.00000 -0.00604 -0.00605 2.05525 A3 2.25917 -0.00002 0.00000 0.00272 0.00272 2.26189 A4 1.96316 0.00007 0.00000 0.00008 0.00006 1.96322 A5 2.32127 0.00002 0.00000 0.00116 0.00116 2.32243 A6 1.54406 -0.00003 0.00000 -0.00015 -0.00015 1.54391 A7 1.51444 0.00002 0.00000 -0.00167 -0.00168 1.51276 A8 1.44869 0.00009 0.00000 0.00580 0.00581 1.45450 A9 2.16679 0.00006 0.00000 0.00915 0.00917 2.17596 A10 0.86091 0.00005 0.00000 0.00227 0.00228 0.86319 A11 0.86867 -0.00001 0.00000 0.00266 0.00267 0.87134 A12 0.76829 0.00001 0.00000 0.00315 0.00316 0.77145 A13 2.09296 0.00007 0.00000 0.00009 0.00008 2.09305 A14 2.05356 -0.00006 0.00000 -0.00099 -0.00098 2.05258 A15 1.65853 0.00009 0.00000 0.00088 0.00088 1.65941 A16 1.84075 0.00002 0.00000 -0.00274 -0.00276 1.83799 A17 2.05336 0.00000 0.00000 -0.00065 -0.00066 2.05270 A18 1.65994 0.00006 0.00000 -0.00019 -0.00019 1.65976 A19 1.84034 0.00004 0.00000 0.00072 0.00072 1.84106 A20 1.89902 -0.00004 0.00000 -0.00063 -0.00063 1.89839 A21 2.11799 -0.00001 0.00000 -0.00086 -0.00086 2.11712 A22 1.50327 -0.00001 0.00000 -0.00133 -0.00133 1.50195 A23 1.89877 -0.00001 0.00000 -0.00119 -0.00120 1.89758 A24 1.50221 -0.00001 0.00000 -0.00143 -0.00141 1.50079 A25 0.94416 0.00007 0.00000 0.00271 0.00271 0.94688 A26 1.04664 0.00001 0.00000 -0.00066 -0.00067 1.04597 A27 0.76706 0.00000 0.00000 0.00174 0.00174 0.76880 A28 0.76874 -0.00001 0.00000 -0.00083 -0.00085 0.76790 A29 1.04456 0.00005 0.00000 0.00350 0.00351 1.04806 A30 0.96254 0.00000 0.00000 -0.00023 -0.00023 0.96231 A31 2.06380 0.00004 0.00000 -0.00028 -0.00028 2.06351 A32 2.05805 -0.00003 0.00000 0.00159 0.00158 2.05963 A33 2.25704 0.00003 0.00000 0.00341 0.00342 2.26046 A34 1.96208 0.00003 0.00000 0.00108 0.00107 1.96315 A35 2.32343 -0.00002 0.00000 -0.00178 -0.00178 2.32165 A36 1.54643 -0.00008 0.00000 -0.00453 -0.00453 1.54190 A37 1.51591 0.00000 0.00000 -0.00130 -0.00128 1.51462 A38 1.45522 0.00000 0.00000 -0.00256 -0.00256 1.45266 A39 2.17485 0.00000 0.00000 -0.00220 -0.00222 2.17263 A40 0.86028 0.00008 0.00000 0.00363 0.00363 0.86391 A41 0.86984 -0.00002 0.00000 -0.00053 -0.00055 0.86928 A42 0.76958 0.00004 0.00000 0.00175 0.00174 0.77132 A43 0.86044 0.00009 0.00000 0.00305 0.00305 0.86350 A44 0.86950 -0.00001 0.00000 0.00041 0.00040 0.86990 A45 2.32317 0.00000 0.00000 -0.00082 -0.00082 2.32235 A46 0.76948 0.00004 0.00000 0.00187 0.00187 0.77135 A47 2.25787 0.00003 0.00000 0.00332 0.00333 2.26120 A48 1.54619 -0.00007 0.00000 -0.00219 -0.00219 1.54400 A49 1.45357 0.00001 0.00000 -0.00252 -0.00252 1.45105 A50 1.51586 0.00000 0.00000 -0.00211 -0.00210 1.51375 A51 2.17310 0.00002 0.00000 -0.00086 -0.00087 2.17223 A52 2.06447 0.00002 0.00000 -0.00128 -0.00127 2.06319 A53 2.05796 -0.00003 0.00000 0.00139 0.00139 2.05935 A54 1.96203 0.00003 0.00000 0.00078 0.00078 1.96281 A55 0.94407 0.00007 0.00000 0.00264 0.00264 0.94671 A56 1.04432 0.00004 0.00000 0.00367 0.00368 1.04799 A57 1.65829 0.00009 0.00000 0.00000 -0.00001 1.65828 A58 1.90045 -0.00002 0.00000 -0.00149 -0.00149 1.89897 A59 0.76824 0.00000 0.00000 -0.00014 -0.00014 0.76810 A60 0.76699 -0.00001 0.00000 0.00199 0.00199 0.76898 A61 2.11931 -0.00002 0.00000 -0.00177 -0.00176 2.11754 A62 1.04586 0.00001 0.00000 0.00050 0.00049 1.04635 A63 0.96169 0.00001 0.00000 0.00120 0.00120 0.96289 A64 1.84012 0.00003 0.00000 -0.00208 -0.00209 1.83803 A65 1.50416 -0.00001 0.00000 -0.00177 -0.00176 1.50240 A66 1.65979 0.00005 0.00000 0.00018 0.00018 1.65997 A67 1.89941 -0.00003 0.00000 -0.00187 -0.00187 1.89754 A68 1.83960 0.00002 0.00000 0.00100 0.00100 1.84060 A69 1.50376 0.00000 0.00000 -0.00275 -0.00275 1.50101 A70 2.09302 0.00007 0.00000 -0.00026 -0.00027 2.09274 A71 2.05382 0.00000 0.00000 -0.00084 -0.00084 2.05297 A72 2.05333 -0.00006 0.00000 -0.00097 -0.00097 2.05236 A73 0.86072 0.00005 0.00000 0.00301 0.00302 0.86374 A74 0.86860 -0.00003 0.00000 0.00312 0.00313 0.87173 A75 2.32161 0.00002 0.00000 0.00111 0.00110 2.32272 A76 0.76799 0.00000 0.00000 0.00372 0.00374 0.77173 A77 2.25888 -0.00003 0.00000 0.00346 0.00348 2.26236 A78 1.54416 -0.00003 0.00000 -0.00189 -0.00189 1.54227 A79 1.44712 0.00011 0.00000 0.01044 0.01045 1.45757 A80 1.51509 0.00004 0.00000 -0.00123 -0.00123 1.51386 A81 2.16471 0.00007 0.00000 0.01349 0.01351 2.17822 A82 2.06360 0.00008 0.00000 0.00162 0.00161 2.06520 A83 2.06241 -0.00018 0.00000 -0.00912 -0.00915 2.05326 A84 1.96328 0.00009 0.00000 0.00000 -0.00002 1.96325 D1 3.09898 0.00001 0.00000 -0.00187 -0.00187 3.09711 D2 0.39423 -0.00003 0.00000 0.00214 0.00214 0.39638 D3 2.38880 -0.00001 0.00000 0.00096 0.00095 2.38975 D4 2.02982 -0.00004 0.00000 -0.00133 -0.00131 2.02851 D5 -0.72047 0.00002 0.00000 -0.00984 -0.00983 -0.73030 D6 2.85797 -0.00001 0.00000 -0.00583 -0.00582 2.85215 D7 -1.43065 0.00001 0.00000 -0.00702 -0.00701 -1.43766 D8 -1.78963 -0.00002 0.00000 -0.00931 -0.00928 -1.79891 D9 1.11387 -0.00001 0.00000 -0.00500 -0.00501 1.10886 D10 -1.59088 -0.00004 0.00000 -0.00099 -0.00100 -1.59188 D11 0.40369 -0.00002 0.00000 -0.00218 -0.00219 0.40150 D12 0.04471 -0.00006 0.00000 -0.00446 -0.00445 0.04026 D13 -2.54928 0.00000 0.00000 0.00040 0.00041 -2.54887 D14 -3.00810 0.00005 0.00000 0.00065 0.00065 -3.00744 D15 -2.17396 -0.00002 0.00000 -0.00037 -0.00037 -2.17432 D16 1.98885 0.00001 0.00000 0.00116 0.00117 1.99002 D17 -3.10502 -0.00002 0.00000 -0.00261 -0.00261 -3.10763 D18 2.71935 0.00003 0.00000 -0.00236 -0.00236 2.71698 D19 -2.72970 -0.00004 0.00000 -0.00339 -0.00339 -2.73308 D20 1.43311 0.00000 0.00000 -0.00185 -0.00185 1.43126 D21 -2.07515 -0.00002 0.00000 -0.00059 -0.00058 -2.07574 D22 -2.53398 0.00003 0.00000 -0.00034 -0.00034 -2.53432 D23 -1.69984 -0.00004 0.00000 -0.00137 -0.00136 -1.70120 D24 2.46297 0.00000 0.00000 0.00017 0.00017 2.46315 D25 -3.10021 0.00002 0.00000 0.00497 0.00497 -3.09524 D26 0.72607 -0.00005 0.00000 0.00099 0.00099 0.72707 D27 -1.11323 -0.00004 0.00000 0.00063 0.00062 -1.11260 D28 -0.39541 0.00004 0.00000 0.00088 0.00088 -0.39453 D29 -2.85231 -0.00003 0.00000 -0.00310 -0.00310 -2.85541 D30 1.59157 -0.00003 0.00000 -0.00346 -0.00347 1.58810 D31 -2.39107 0.00004 0.00000 0.00196 0.00196 -2.38912 D32 1.43521 -0.00003 0.00000 -0.00202 -0.00202 1.43319 D33 -0.40409 -0.00002 0.00000 -0.00238 -0.00239 -0.40648 D34 -2.03196 0.00003 0.00000 0.00225 0.00225 -2.02971 D35 1.79432 -0.00004 0.00000 -0.00173 -0.00173 1.79259 D36 -0.04498 -0.00004 0.00000 -0.00209 -0.00210 -0.04708 D37 -2.72978 -0.00002 0.00000 -0.00181 -0.00181 -2.73159 D38 -1.69845 0.00001 0.00000 -0.00082 -0.00083 -1.69927 D39 -2.17419 0.00003 0.00000 0.00290 0.00289 -2.17129 D40 1.43269 -0.00004 0.00000 -0.00080 -0.00080 1.43189 D41 2.46402 -0.00001 0.00000 0.00019 0.00018 2.46421 D42 1.98828 0.00001 0.00000 0.00391 0.00391 1.99219 D43 -3.10525 -0.00001 0.00000 -0.00128 -0.00128 -3.10652 D44 -2.07392 0.00001 0.00000 -0.00029 -0.00030 -2.07421 D45 -2.54966 0.00004 0.00000 0.00343 0.00343 -2.54623 D46 2.71918 -0.00002 0.00000 -0.00252 -0.00250 2.71668 D47 -2.53267 0.00001 0.00000 -0.00153 -0.00152 -2.53419 D48 -3.00841 0.00003 0.00000 0.00219 0.00220 -3.00621 D49 2.41190 -0.00001 0.00000 0.00142 0.00142 2.41332 D50 -2.41345 0.00001 0.00000 0.00176 0.00177 -2.41169 D51 -3.14057 -0.00001 0.00000 0.00062 0.00062 -3.13995 D52 1.68292 -0.00002 0.00000 -0.00075 -0.00076 1.68216 D53 3.14075 0.00001 0.00000 -0.00041 -0.00041 3.14034 D54 2.41364 -0.00001 0.00000 -0.00156 -0.00156 2.41208 D55 -3.14150 -0.00001 0.00000 -0.00198 -0.00198 3.13970 D56 -1.68367 0.00001 0.00000 -0.00164 -0.00164 -1.68530 D57 -2.41078 -0.00001 0.00000 -0.00279 -0.00278 -2.41356 D58 -0.88745 -0.00003 0.00000 -0.00134 -0.00132 -0.88877 D59 2.72921 0.00003 0.00000 0.00290 0.00290 2.73212 D60 1.69965 0.00004 0.00000 0.00065 0.00064 1.70030 D61 2.17480 0.00002 0.00000 0.00330 0.00330 2.17809 D62 -1.43376 0.00000 0.00000 0.00185 0.00185 -1.43191 D63 -2.46332 0.00001 0.00000 -0.00041 -0.00041 -2.46373 D64 -1.98817 -0.00001 0.00000 0.00225 0.00224 -1.98593 D65 3.10370 0.00002 0.00000 0.00125 0.00125 3.10495 D66 2.07414 0.00003 0.00000 -0.00101 -0.00101 2.07313 D67 2.54928 0.00001 0.00000 0.00165 0.00164 2.55092 D68 -2.72068 -0.00002 0.00000 0.00086 0.00087 -2.71982 D69 2.53294 -0.00002 0.00000 -0.00139 -0.00139 2.53155 D70 3.00809 -0.00003 0.00000 0.00126 0.00126 3.00935 D71 -2.02593 -0.00009 0.00000 -0.00224 -0.00224 -2.02818 D72 2.54903 -0.00001 0.00000 -0.00218 -0.00218 2.54685 D73 3.00782 -0.00002 0.00000 -0.00153 -0.00154 3.00628 D74 2.17483 -0.00001 0.00000 -0.00078 -0.00078 2.17405 D75 -1.98709 0.00000 0.00000 -0.00221 -0.00221 -1.98930 D76 3.10412 0.00001 0.00000 -0.00063 -0.00063 3.10349 D77 -2.72027 0.00001 0.00000 0.00001 0.00001 -2.72026 D78 2.72993 0.00002 0.00000 0.00077 0.00077 2.73070 D79 -1.43199 0.00003 0.00000 -0.00066 -0.00066 -1.43265 D80 2.07275 -0.00001 0.00000 -0.00165 -0.00163 2.07112 D81 2.53154 -0.00001 0.00000 -0.00101 -0.00099 2.53055 D82 1.69856 -0.00001 0.00000 -0.00025 -0.00023 1.69833 D83 -2.46336 0.00000 0.00000 -0.00168 -0.00166 -2.46502 D84 -2.02635 -0.00011 0.00000 -0.00520 -0.00520 -2.03155 D85 -0.88642 -0.00004 0.00000 -0.00019 -0.00017 -0.88660 D86 0.40215 0.00002 0.00000 -0.00010 -0.00010 0.40205 D87 0.04283 0.00005 0.00000 -0.00066 -0.00066 0.04217 D88 1.11140 0.00004 0.00000 -0.00312 -0.00312 1.10828 D89 -1.59403 0.00003 0.00000 0.00228 0.00227 -1.59175 D90 2.39030 -0.00003 0.00000 -0.00190 -0.00190 2.38840 D91 2.03098 -0.00001 0.00000 -0.00247 -0.00246 2.02852 D92 3.09955 -0.00001 0.00000 -0.00492 -0.00492 3.09463 D93 0.39412 -0.00002 0.00000 0.00047 0.00047 0.39459 D94 -1.43521 0.00001 0.00000 -0.00026 -0.00026 -1.43547 D95 -1.79453 0.00004 0.00000 -0.00082 -0.00082 -1.79535 D96 -0.72596 0.00003 0.00000 -0.00328 -0.00328 -0.72924 D97 2.85180 0.00002 0.00000 0.00212 0.00211 2.85391 D98 -0.40477 0.00003 0.00000 -0.00014 -0.00014 -0.40491 D99 -2.38964 0.00001 0.00000 -0.00223 -0.00223 -2.39187 D100 1.42808 0.00000 0.00000 0.00921 0.00918 1.43727 D101 -0.04590 0.00006 0.00000 0.00129 0.00128 -0.04463 D102 -2.03077 0.00004 0.00000 -0.00081 -0.00082 -2.03159 D103 1.78695 0.00003 0.00000 0.01064 0.01060 1.79755 D104 -1.11399 0.00002 0.00000 0.00314 0.00314 -1.11085 D105 -3.09886 0.00000 0.00000 0.00105 0.00105 -3.09782 D106 0.71886 -0.00001 0.00000 0.01250 0.01247 0.73132 D107 1.59155 0.00004 0.00000 -0.00222 -0.00222 1.58934 D108 -0.39332 0.00002 0.00000 -0.00431 -0.00431 -0.39763 D109 -2.85878 0.00001 0.00000 0.00714 0.00711 -2.85167 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.014487 0.001800 NO RMS Displacement 0.002540 0.001200 NO Predicted change in Energy=-1.383759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977468 2.571941 0.607696 2 6 0 2.841823 2.016882 -0.355031 3 1 0 1.946102 2.116376 1.597429 4 1 0 1.890271 3.656860 0.645624 5 6 0 2.870482 2.543791 -1.659705 6 1 0 3.144650 0.977586 -0.222899 7 1 0 3.517280 2.065292 -2.394823 8 1 0 2.838759 3.625601 -1.774823 9 6 0 0.186097 2.179302 -0.091539 10 6 0 0.214904 2.704624 -1.396885 11 1 0 -0.460893 2.658980 0.642726 12 1 0 0.216287 1.097439 0.024561 13 6 0 1.080042 2.148529 -2.358392 14 1 0 -0.087761 3.743742 -1.530597 15 1 0 1.111819 2.601689 -3.349253 16 1 0 1.165591 1.063309 -2.393712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407850 0.000000 3 H 1.089998 2.150421 0.000000 4 H 1.089079 2.143896 1.811668 0.000000 5 C 2.437083 1.407349 3.412636 2.741219 0.000000 6 H 2.143401 1.090550 2.459055 3.083230 2.143030 7 H 3.412159 2.149265 4.290604 3.797969 1.089819 8 H 2.743796 2.145646 3.800879 2.599841 1.088380 9 C 1.962678 2.673704 2.440121 2.372930 3.130163 10 C 2.672560 2.908462 3.508418 2.808105 2.673394 11 H 2.440165 3.509379 2.645657 2.554162 4.051237 12 H 2.369802 2.807652 2.550373 3.120670 3.460266 13 C 3.127671 2.671078 4.049643 3.457694 1.962159 14 H 3.195401 3.598120 4.070561 2.942125 3.194958 15 H 4.050639 3.507176 5.039962 4.204571 2.439430 16 H 3.455946 2.806293 4.200875 4.060694 2.374288 6 7 8 9 10 6 H 0.000000 7 H 2.457481 0.000000 8 H 3.084480 1.810898 0.000000 9 C 3.196000 4.051531 3.458590 0.000000 10 C 3.597820 3.508605 2.806359 1.407381 0.000000 11 H 4.071404 5.040340 4.203166 1.089876 2.149139 12 H 2.941243 4.205558 4.062850 1.088494 2.145589 13 C 3.192811 2.438931 2.369679 2.436946 1.407906 14 H 4.450862 4.069447 2.939069 2.143212 1.090528 15 H 4.067456 2.642896 2.551381 3.412928 2.150998 16 H 2.938784 2.556249 3.122156 2.739499 2.142752 11 12 13 14 15 11 H 0.000000 12 H 1.810831 0.000000 13 C 3.412000 2.743962 0.000000 14 H 2.457493 3.084458 2.143294 0.000000 15 H 4.290991 3.800969 1.090032 2.459835 0.000000 16 H 3.796258 2.598151 1.089160 3.082301 1.811785 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 -0.917909 -1.240869 -0.253301 2 6 0 -1.430382 -0.033930 0.259253 3 1 0 -1.255822 -2.176225 0.192814 4 1 0 -0.784359 -1.317965 -1.331408 5 6 0 -0.977452 1.195486 -0.254577 6 1 0 -1.821728 -0.042925 1.277126 7 1 0 -1.359657 2.113122 0.192155 8 1 0 -0.843491 1.281204 -1.331275 9 6 0 0.977768 -1.195598 0.253122 10 6 0 1.430694 0.034516 -0.259125 11 1 0 1.360516 -2.112512 -0.194766 12 1 0 0.844903 -1.282764 1.329954 13 6 0 0.917007 1.240590 0.254404 14 1 0 1.822422 0.045053 -1.276813 15 1 0 1.254778 2.177173 -0.189324 16 1 0 0.784086 1.314673 1.332881 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5163731 4.0816504 2.4631072 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7526772222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556964836 A.U. after 10 cycles Convg = 0.4988D-08 -V/T = 2.0102 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 0.000426102 0.000540753 -0.000004746 2 6 0.000000581 -0.000473729 0.000552882 3 1 0.000143274 0.000047511 -0.000058924 4 1 -0.000275220 -0.000280370 0.000102268 5 6 -0.000244115 -0.000249405 -0.000433980 6 1 0.000007461 -0.000016708 -0.000043435 7 1 0.000190350 0.000059304 0.000028873 8 1 0.000047510 0.000183542 0.000040159 9 6 0.000016569 0.000058955 0.000326346 10 6 0.000078158 0.000639970 -0.000451090 11 1 -0.000127671 -0.000055451 -0.000019917 12 1 -0.000015948 -0.000118549 -0.000040785 13 6 -0.000490420 -0.000674454 -0.000006164 14 1 -0.000016389 0.000050969 0.000084303 15 1 -0.000193679 -0.000031060 0.000094693 16 1 0.000453436 0.000318724 -0.000170482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674454 RMS 0.000267703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000220789 RMS 0.000054059 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01140 0.00062 0.00203 0.00486 0.00597 Eigenvalues --- 0.00628 0.00666 0.00785 0.00848 0.00876 Eigenvalues --- 0.00945 0.00949 0.01035 0.01110 0.01230 Eigenvalues --- 0.01362 0.01424 0.01558 0.01743 0.02041 Eigenvalues --- 0.02542 0.02817 0.02998 0.03693 0.04334 Eigenvalues --- 0.05061 0.05116 0.05925 0.19313 0.22397 Eigenvalues --- 0.22473 0.25215 0.25548 0.26899 0.27228 Eigenvalues --- 0.27686 0.30361 0.30455 0.30592 0.32045 Eigenvalues --- 0.38158 0.38204 Eigenvectors required to have negative eigenvalues: R21 R4 R22 R15 D92 1 0.30398 -0.29937 0.24717 -0.24407 0.15652 R13 D25 R5 R24 R7 1 0.15549 0.15341 -0.15151 0.13642 -0.12873 RFO step: Lambda0=3.512848651D-08 Lambda=-2.02069697D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166055 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000458 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66045 -0.00003 0.00000 0.00035 0.00035 2.66080 R2 2.05980 -0.00004 0.00000 -0.00031 -0.00031 2.05949 R3 2.05806 -0.00011 0.00000 -0.00111 -0.00110 2.05696 R4 3.70892 0.00003 0.00000 -0.00679 -0.00679 3.70213 R5 5.05041 0.00012 0.00000 -0.00085 -0.00086 5.04955 R6 4.61124 0.00007 0.00000 0.00058 0.00058 4.61183 R7 4.47828 0.00009 0.00000 -0.00369 -0.00369 4.47459 R8 2.65950 0.00018 0.00000 0.00224 0.00223 2.66174 R9 2.06084 0.00001 0.00000 -0.00005 -0.00005 2.06079 R10 5.05257 0.00001 0.00000 -0.00498 -0.00498 5.04759 R11 5.49620 0.00011 0.00000 -0.00108 -0.00108 5.49511 R12 5.30569 -0.00001 0.00000 -0.00254 -0.00254 5.30315 R13 5.04761 0.00013 0.00000 0.00057 0.00056 5.04816 R14 5.30312 0.00006 0.00000 -0.00461 -0.00460 5.29853 R15 4.61116 0.00001 0.00000 -0.00140 -0.00140 4.60976 R16 4.48419 -0.00013 0.00000 -0.01215 -0.01215 4.47204 R17 5.30655 0.00004 0.00000 -0.00256 -0.00255 5.30400 R18 2.05946 0.00002 0.00000 0.00053 0.00053 2.05999 R19 2.05674 0.00013 0.00000 0.00059 0.00059 2.05733 R20 5.05198 -0.00001 0.00000 -0.00663 -0.00662 5.04536 R21 3.70794 0.00000 0.00000 -0.00597 -0.00598 3.70196 R22 4.60985 0.00000 0.00000 0.00053 0.00052 4.61038 R23 4.48675 -0.00019 0.00000 -0.01560 -0.01559 4.47116 R24 4.60891 0.00008 0.00000 0.00216 0.00216 4.61107 R25 5.30325 -0.00002 0.00000 -0.00533 -0.00532 5.29793 R26 4.47804 0.00010 0.00000 -0.00264 -0.00264 4.47541 R27 2.65956 0.00017 0.00000 0.00212 0.00211 2.66168 R28 2.05957 0.00000 0.00000 0.00048 0.00048 2.06005 R29 2.05695 0.00008 0.00000 0.00028 0.00029 2.05724 R30 2.66056 0.00002 0.00000 0.00015 0.00014 2.66070 R31 2.06080 0.00004 0.00000 0.00000 0.00000 2.06080 R32 2.05986 -0.00006 0.00000 -0.00044 -0.00043 2.05943 R33 2.05821 -0.00009 0.00000 -0.00127 -0.00126 2.05695 A1 2.06441 -0.00006 0.00000 -0.00305 -0.00304 2.06137 A2 2.05525 0.00015 0.00000 0.00478 0.00478 2.06004 A3 2.26189 -0.00001 0.00000 -0.00006 -0.00006 2.26183 A4 1.96322 -0.00006 0.00000 -0.00180 -0.00180 1.96142 A5 2.32243 0.00003 0.00000 0.00325 0.00325 2.32568 A6 1.54391 0.00002 0.00000 0.00392 0.00392 1.54783 A7 1.51276 0.00001 0.00000 0.00178 0.00178 1.51454 A8 1.45450 -0.00008 0.00000 -0.00448 -0.00447 1.45002 A9 2.17596 -0.00005 0.00000 -0.00319 -0.00319 2.17276 A10 0.86319 0.00001 0.00000 0.00001 0.00001 0.86319 A11 0.87134 0.00002 0.00000 0.00045 0.00045 0.87179 A12 0.77145 0.00001 0.00000 0.00012 0.00012 0.77157 A13 2.09305 -0.00004 0.00000 -0.00088 -0.00088 2.09217 A14 2.05258 0.00005 0.00000 0.00059 0.00059 2.05317 A15 1.65941 0.00000 0.00000 0.00013 0.00013 1.65954 A16 1.83799 0.00007 0.00000 0.00281 0.00280 1.84079 A17 2.05270 -0.00001 0.00000 0.00000 0.00000 2.05270 A18 1.65976 -0.00002 0.00000 -0.00162 -0.00162 1.65814 A19 1.84106 -0.00002 0.00000 -0.00194 -0.00194 1.83912 A20 1.89839 0.00002 0.00000 0.00207 0.00207 1.90046 A21 2.11712 0.00003 0.00000 0.00186 0.00186 2.11899 A22 1.50195 0.00001 0.00000 0.00180 0.00180 1.50375 A23 1.89758 0.00000 0.00000 0.00116 0.00116 1.89874 A24 1.50079 0.00002 0.00000 0.00100 0.00101 1.50180 A25 0.94688 0.00001 0.00000 0.00080 0.00079 0.94767 A26 1.04597 0.00007 0.00000 0.00379 0.00378 1.04976 A27 0.76880 0.00003 0.00000 0.00033 0.00033 0.76913 A28 0.76790 0.00003 0.00000 0.00208 0.00207 0.76997 A29 1.04806 0.00000 0.00000 0.00038 0.00038 1.04844 A30 0.96231 0.00007 0.00000 0.00350 0.00350 0.96581 A31 2.06351 -0.00002 0.00000 -0.00204 -0.00206 2.06145 A32 2.05963 -0.00003 0.00000 -0.00181 -0.00181 2.05782 A33 2.26046 -0.00002 0.00000 0.00156 0.00155 2.26201 A34 1.96315 0.00002 0.00000 -0.00131 -0.00132 1.96183 A35 2.32165 0.00005 0.00000 0.00542 0.00542 2.32707 A36 1.54190 0.00006 0.00000 0.00517 0.00518 1.54708 A37 1.51462 -0.00002 0.00000 0.00119 0.00119 1.51582 A38 1.45266 0.00002 0.00000 0.00095 0.00095 1.45362 A39 2.17263 0.00001 0.00000 0.00284 0.00283 2.17546 A40 0.86391 -0.00003 0.00000 -0.00038 -0.00038 0.86354 A41 0.86928 0.00006 0.00000 0.00390 0.00390 0.87318 A42 0.77132 -0.00004 0.00000 0.00031 0.00031 0.77163 A43 0.86350 -0.00003 0.00000 -0.00013 -0.00013 0.86337 A44 0.86990 0.00002 0.00000 0.00268 0.00268 0.87258 A45 2.32235 0.00002 0.00000 0.00455 0.00455 2.32690 A46 0.77135 -0.00003 0.00000 0.00036 0.00036 0.77171 A47 2.26120 -0.00002 0.00000 0.00153 0.00153 2.26273 A48 1.54400 0.00004 0.00000 0.00471 0.00471 1.54871 A49 1.45105 0.00002 0.00000 0.00058 0.00058 1.45163 A50 1.51375 -0.00001 0.00000 0.00117 0.00118 1.51493 A51 2.17223 0.00000 0.00000 0.00226 0.00225 2.17449 A52 2.06319 -0.00002 0.00000 -0.00209 -0.00210 2.06109 A53 2.05935 -0.00002 0.00000 -0.00147 -0.00148 2.05787 A54 1.96281 0.00003 0.00000 -0.00099 -0.00100 1.96180 A55 0.94671 0.00001 0.00000 0.00100 0.00100 0.94770 A56 1.04799 0.00001 0.00000 0.00064 0.00064 1.04863 A57 1.65828 0.00000 0.00000 0.00074 0.00073 1.65902 A58 1.89897 0.00000 0.00000 0.00144 0.00144 1.90040 A59 0.76810 0.00000 0.00000 0.00129 0.00128 0.76938 A60 0.76898 0.00004 0.00000 0.00051 0.00051 0.76949 A61 2.11754 0.00002 0.00000 0.00165 0.00165 2.11919 A62 1.04635 0.00004 0.00000 0.00284 0.00284 1.04919 A63 0.96289 0.00005 0.00000 0.00248 0.00247 0.96537 A64 1.83803 0.00004 0.00000 0.00267 0.00266 1.84069 A65 1.50240 0.00002 0.00000 0.00140 0.00141 1.50380 A66 1.65997 -0.00001 0.00000 -0.00094 -0.00094 1.65903 A67 1.89754 0.00003 0.00000 0.00157 0.00158 1.89912 A68 1.84060 0.00000 0.00000 -0.00146 -0.00146 1.83913 A69 1.50101 0.00000 0.00000 0.00106 0.00107 1.50208 A70 2.09274 -0.00004 0.00000 -0.00030 -0.00030 2.09244 A71 2.05297 -0.00001 0.00000 -0.00014 -0.00014 2.05283 A72 2.05236 0.00007 0.00000 0.00060 0.00060 2.05296 A73 0.86374 0.00001 0.00000 -0.00023 -0.00023 0.86351 A74 0.87173 0.00003 0.00000 0.00019 0.00019 0.87192 A75 2.32272 0.00004 0.00000 0.00386 0.00386 2.32658 A76 0.77173 0.00002 0.00000 -0.00013 -0.00013 0.77159 A77 2.26236 -0.00002 0.00000 -0.00139 -0.00139 2.26097 A78 1.54227 0.00004 0.00000 0.00459 0.00459 1.54686 A79 1.45757 -0.00013 0.00000 -0.00676 -0.00676 1.45082 A80 1.51386 0.00000 0.00000 0.00265 0.00265 1.51651 A81 2.17822 -0.00008 0.00000 -0.00570 -0.00570 2.17253 A82 2.06520 -0.00007 0.00000 -0.00387 -0.00387 2.06134 A83 2.05326 0.00022 0.00000 0.00777 0.00777 2.06103 A84 1.96325 -0.00009 0.00000 -0.00212 -0.00212 1.96113 D1 3.09711 0.00000 0.00000 -0.00025 -0.00025 3.09686 D2 0.39638 -0.00001 0.00000 0.00046 0.00046 0.39683 D3 2.38975 0.00001 0.00000 0.00210 0.00210 2.39185 D4 2.02851 0.00007 0.00000 0.00333 0.00334 2.03184 D5 -0.73030 0.00003 0.00000 -0.00102 -0.00101 -0.73132 D6 2.85215 0.00002 0.00000 -0.00031 -0.00031 2.85184 D7 -1.43766 0.00004 0.00000 0.00133 0.00133 -1.43633 D8 -1.79891 0.00010 0.00000 0.00256 0.00257 -1.79634 D9 1.10886 0.00004 0.00000 -0.00303 -0.00303 1.10583 D10 -1.59188 0.00004 0.00000 -0.00232 -0.00232 -1.59420 D11 0.40150 0.00005 0.00000 -0.00068 -0.00068 0.40082 D12 0.04026 0.00011 0.00000 0.00055 0.00056 0.04081 D13 -2.54887 0.00004 0.00000 0.00343 0.00343 -2.54543 D14 -3.00744 0.00001 0.00000 0.00289 0.00289 -3.00456 D15 -2.17432 0.00007 0.00000 0.00365 0.00365 -2.17067 D16 1.99002 0.00000 0.00000 0.00221 0.00221 1.99222 D17 -3.10763 0.00003 0.00000 0.00019 0.00020 -3.10743 D18 2.71698 0.00000 0.00000 -0.00035 -0.00035 2.71663 D19 -2.73308 0.00007 0.00000 0.00041 0.00041 -2.73267 D20 1.43126 0.00000 0.00000 -0.00103 -0.00103 1.43023 D21 -2.07574 0.00003 0.00000 0.00014 0.00014 -2.07560 D22 -2.53432 0.00000 0.00000 -0.00040 -0.00040 -2.53472 D23 -1.70120 0.00006 0.00000 0.00036 0.00036 -1.70084 D24 2.46315 -0.00001 0.00000 -0.00108 -0.00109 2.46206 D25 -3.09524 -0.00006 0.00000 -0.00490 -0.00489 -3.10013 D26 0.72707 -0.00002 0.00000 0.00339 0.00338 0.73045 D27 -1.11260 -0.00001 0.00000 0.00255 0.00255 -1.11005 D28 -0.39453 -0.00004 0.00000 -0.00546 -0.00545 -0.39999 D29 -2.85541 0.00000 0.00000 0.00283 0.00283 -2.85259 D30 1.58810 0.00001 0.00000 0.00199 0.00199 1.59010 D31 -2.38912 -0.00005 0.00000 -0.00690 -0.00689 -2.39601 D32 1.43319 -0.00001 0.00000 0.00139 0.00139 1.43458 D33 -0.40648 0.00000 0.00000 0.00056 0.00056 -0.40592 D34 -2.02971 -0.00003 0.00000 -0.00652 -0.00651 -2.03622 D35 1.79259 0.00001 0.00000 0.00177 0.00177 1.79436 D36 -0.04708 0.00002 0.00000 0.00094 0.00094 -0.04614 D37 -2.73159 0.00001 0.00000 -0.00165 -0.00165 -2.73324 D38 -1.69927 -0.00003 0.00000 -0.00240 -0.00241 -1.70168 D39 -2.17129 -0.00001 0.00000 -0.00020 -0.00020 -2.17149 D40 1.43189 0.00003 0.00000 -0.00156 -0.00155 1.43034 D41 2.46421 -0.00002 0.00000 -0.00231 -0.00232 2.46189 D42 1.99219 0.00001 0.00000 -0.00011 -0.00011 1.99208 D43 -3.10652 0.00001 0.00000 -0.00132 -0.00131 -3.10784 D44 -2.07421 -0.00003 0.00000 -0.00207 -0.00208 -2.07629 D45 -2.54623 -0.00001 0.00000 0.00013 0.00013 -2.54610 D46 2.71668 0.00007 0.00000 0.00025 0.00026 2.71694 D47 -2.53419 0.00003 0.00000 -0.00051 -0.00050 -2.53470 D48 -3.00621 0.00005 0.00000 0.00170 0.00171 -3.00451 D49 2.41332 -0.00002 0.00000 -0.00208 -0.00208 2.41124 D50 -2.41169 0.00002 0.00000 0.00049 0.00049 -2.41119 D51 -3.13995 -0.00001 0.00000 0.00044 0.00044 -3.13951 D52 1.68216 -0.00004 0.00000 -0.00316 -0.00316 1.67900 D53 3.14034 0.00001 0.00000 -0.00058 -0.00058 3.13976 D54 2.41208 -0.00003 0.00000 -0.00064 -0.00064 2.41144 D55 3.13970 0.00003 0.00000 0.00060 0.00060 3.14031 D56 -1.68530 0.00007 0.00000 0.00317 0.00318 -1.68213 D57 -2.41356 0.00003 0.00000 0.00312 0.00312 -2.41044 D58 -0.88877 0.00006 0.00000 0.00091 0.00091 -0.88786 D59 2.73212 -0.00006 0.00000 -0.00076 -0.00076 2.73135 D60 1.70030 -0.00006 0.00000 -0.00059 -0.00059 1.69971 D61 2.17809 -0.00008 0.00000 -0.00363 -0.00363 2.17447 D62 -1.43191 0.00000 0.00000 0.00031 0.00031 -1.43160 D63 -2.46373 0.00000 0.00000 0.00048 0.00048 -2.46325 D64 -1.98593 -0.00002 0.00000 -0.00256 -0.00256 -1.98849 D65 3.10495 -0.00003 0.00000 -0.00167 -0.00168 3.10327 D66 2.07313 -0.00003 0.00000 -0.00150 -0.00150 2.07162 D67 2.55092 -0.00006 0.00000 -0.00454 -0.00454 2.54638 D68 -2.71982 -0.00001 0.00000 -0.00136 -0.00136 -2.72118 D69 2.53155 -0.00001 0.00000 -0.00119 -0.00119 2.53036 D70 3.00935 -0.00004 0.00000 -0.00423 -0.00423 3.00512 D71 -2.02818 0.00008 0.00000 0.00341 0.00340 -2.02478 D72 2.54685 0.00000 0.00000 0.00074 0.00074 2.54759 D73 3.00628 -0.00005 0.00000 -0.00046 -0.00046 3.00581 D74 2.17405 -0.00001 0.00000 0.00179 0.00179 2.17585 D75 -1.98930 -0.00002 0.00000 0.00170 0.00170 -1.98760 D76 3.10349 -0.00003 0.00000 0.00028 0.00027 3.10377 D77 -2.72026 -0.00008 0.00000 -0.00092 -0.00093 -2.72119 D78 2.73070 -0.00004 0.00000 0.00133 0.00132 2.73203 D79 -1.43265 -0.00005 0.00000 0.00124 0.00123 -1.43142 D80 2.07112 0.00005 0.00000 0.00158 0.00158 2.07270 D81 2.53055 0.00000 0.00000 0.00037 0.00038 2.53093 D82 1.69833 0.00004 0.00000 0.00263 0.00263 1.70096 D83 -2.46502 0.00003 0.00000 0.00253 0.00254 -2.46248 D84 -2.03155 0.00013 0.00000 0.00395 0.00395 -2.02760 D85 -0.88660 0.00007 0.00000 0.00155 0.00156 -0.88504 D86 0.40205 0.00001 0.00000 -0.00146 -0.00147 0.40059 D87 0.04217 -0.00001 0.00000 -0.00228 -0.00228 0.03989 D88 1.10828 0.00004 0.00000 -0.00216 -0.00216 1.10612 D89 -1.59175 -0.00001 0.00000 -0.00269 -0.00269 -1.59445 D90 2.38840 0.00003 0.00000 0.00518 0.00518 2.39358 D91 2.02852 0.00001 0.00000 0.00437 0.00436 2.03288 D92 3.09463 0.00006 0.00000 0.00449 0.00448 3.09911 D93 0.39459 0.00001 0.00000 0.00396 0.00395 0.39854 D94 -1.43547 0.00002 0.00000 -0.00205 -0.00205 -1.43751 D95 -1.79535 -0.00001 0.00000 -0.00287 -0.00286 -1.79821 D96 -0.72924 0.00004 0.00000 -0.00275 -0.00275 -0.73198 D97 2.85391 0.00000 0.00000 -0.00328 -0.00327 2.85064 D98 -0.40491 -0.00007 0.00000 -0.00124 -0.00124 -0.40615 D99 -2.39187 -0.00002 0.00000 -0.00288 -0.00288 -2.39475 D100 1.43727 -0.00006 0.00000 -0.00473 -0.00475 1.43252 D101 -0.04463 -0.00012 0.00000 -0.00217 -0.00217 -0.04680 D102 -2.03159 -0.00007 0.00000 -0.00381 -0.00382 -2.03541 D103 1.79755 -0.00011 0.00000 -0.00566 -0.00568 1.79187 D104 -1.11085 -0.00007 0.00000 0.00075 0.00076 -1.11010 D105 -3.09782 -0.00002 0.00000 -0.00088 -0.00089 -3.09870 D106 0.73132 -0.00007 0.00000 -0.00274 -0.00275 0.72858 D107 1.58934 -0.00005 0.00000 0.00110 0.00110 1.59044 D108 -0.39763 0.00000 0.00000 -0.00054 -0.00054 -0.39817 D109 -2.85167 -0.00004 0.00000 -0.00239 -0.00240 -2.85408 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.013548 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-1.009925D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977019 2.571661 0.607903 2 6 0 2.841312 2.015886 -0.354735 3 1 0 1.949040 2.115386 1.597233 4 1 0 1.886066 3.655582 0.648669 5 6 0 2.867504 2.541946 -1.661079 6 1 0 3.145181 0.976995 -0.222045 7 1 0 3.518276 2.064832 -2.394003 8 1 0 2.837356 3.624218 -1.775214 9 6 0 0.188550 2.181443 -0.090035 10 6 0 0.215735 2.705521 -1.397121 11 1 0 -0.461580 2.661030 0.641889 12 1 0 0.216332 1.099328 0.025730 13 6 0 1.079870 2.147911 -2.358763 14 1 0 -0.087628 3.744326 -1.531693 15 1 0 1.107127 2.601809 -3.349171 16 1 0 1.172761 1.064069 -2.397189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408034 0.000000 3 H 1.089836 2.148541 0.000000 4 H 1.088494 2.146606 1.809957 0.000000 5 C 2.437647 1.408531 3.412055 2.745604 0.000000 6 H 2.143916 1.090521 2.456921 3.085181 2.144060 7 H 3.412300 2.149254 4.288942 3.801638 1.090101 8 H 2.743593 2.145812 3.799878 2.604063 1.088691 9 C 1.959084 2.671071 2.439377 2.366502 3.126489 10 C 2.672108 2.907889 3.509809 2.806756 2.669889 11 H 2.440473 3.509781 2.649811 2.549633 4.049771 12 H 2.367849 2.806306 2.550347 3.116168 3.457627 13 C 3.128186 2.671373 4.050484 3.459433 1.958995 14 H 3.196213 3.598808 4.073283 2.942333 3.193002 15 H 4.051673 3.509608 5.041064 4.207126 2.439706 16 H 3.456912 2.803861 4.202770 4.062264 2.366037 6 7 8 9 10 6 H 0.000000 7 H 2.457639 0.000000 8 H 3.084619 1.810590 0.000000 9 C 3.195277 4.050796 3.455083 0.000000 10 C 3.598647 3.508708 2.803543 1.408499 0.000000 11 H 4.073215 5.040967 4.201559 1.090131 2.149023 12 H 2.941856 4.205965 4.060571 1.088645 2.145778 13 C 3.194075 2.440075 2.368284 2.437766 1.407983 14 H 4.452454 4.070236 2.937560 2.144120 1.090529 15 H 4.070946 2.648458 2.552715 3.412104 2.148449 16 H 2.937563 2.550094 3.116423 2.745934 2.147184 11 12 13 14 15 11 H 0.000000 12 H 1.810561 0.000000 13 C 3.412225 2.744273 0.000000 14 H 2.457199 3.084473 2.143744 0.000000 15 H 4.288696 3.800121 1.089804 2.456830 0.000000 16 H 3.802282 2.605097 1.088493 3.085682 1.809757 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 -0.968268 -1.202071 -0.253293 2 6 0 -1.430715 0.025627 0.258037 3 1 0 -1.348590 -2.120379 0.193706 4 1 0 -0.834128 -1.289816 -1.329921 5 6 0 -0.923256 1.235160 -0.255261 6 1 0 -1.824762 0.033886 1.274843 7 1 0 -1.271922 2.167874 0.188356 8 1 0 -0.786032 1.313801 -1.332403 9 6 0 0.923867 -1.235540 0.253380 10 6 0 1.430574 -0.024914 -0.257994 11 1 0 1.272474 -2.167120 -0.192735 12 1 0 0.788210 -1.316594 1.330494 13 6 0 0.967779 1.201830 0.255168 14 1 0 1.824868 -0.031240 -1.274727 15 1 0 1.349035 2.120891 -0.189403 16 1 0 0.830963 1.288152 1.331572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150844 4.0875379 2.4643640 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7873951188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556969714 A.U. after 10 cycles Convg = 0.6936D-08 -V/T = 2.0102 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 -0.000019530 -0.000047647 0.000167753 2 6 -0.000045252 0.000208670 -0.000432863 3 1 -0.000054294 -0.000018118 0.000129033 4 1 0.000204488 0.000130139 -0.000091701 5 6 0.000511621 0.000035802 0.000372134 6 1 -0.000007091 0.000021558 0.000026631 7 1 -0.000112704 0.000035366 -0.000028512 8 1 0.000028517 -0.000016544 0.000027410 9 6 -0.000477065 -0.000028799 -0.000347991 10 6 -0.000015095 -0.000257856 0.000404513 11 1 0.000134369 -0.000055488 0.000032564 12 1 -0.000013710 -0.000015081 -0.000032684 13 6 0.000074895 0.000106843 -0.000177901 14 1 0.000005945 -0.000033119 -0.000031372 15 1 0.000091690 0.000062286 -0.000138240 16 1 -0.000306783 -0.000128010 0.000121225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000511621 RMS 0.000181494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152329 RMS 0.000038885 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01139 0.00172 0.00233 0.00485 0.00600 Eigenvalues --- 0.00628 0.00681 0.00783 0.00845 0.00877 Eigenvalues --- 0.00938 0.00949 0.01035 0.01165 0.01223 Eigenvalues --- 0.01363 0.01467 0.01559 0.01741 0.02154 Eigenvalues --- 0.02544 0.02819 0.02998 0.03728 0.04341 Eigenvalues --- 0.05058 0.05351 0.06141 0.19307 0.22428 Eigenvalues --- 0.22548 0.25226 0.25544 0.26902 0.27307 Eigenvalues --- 0.27689 0.30345 0.30441 0.30585 0.32047 Eigenvalues --- 0.38163 0.38204 Eigenvectors required to have negative eigenvalues: R21 R4 R22 R15 D92 1 0.30387 -0.29956 0.24667 -0.24432 0.15516 R13 D25 R5 R24 R26 1 0.15477 0.15396 -0.15167 0.13576 0.12842 RFO step: Lambda0=1.863311908D-09 Lambda=-1.95551027D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235193 RMS(Int)= 0.00001165 Iteration 2 RMS(Cart)= 0.00000690 RMS(Int)= 0.00000678 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66080 0.00007 0.00000 -0.00193 -0.00193 2.65887 R2 2.05949 0.00006 0.00000 -0.00020 -0.00020 2.05929 R3 2.05696 0.00000 0.00000 0.00016 0.00016 2.05712 R4 3.70213 0.00006 0.00000 0.02453 0.02452 3.72666 R5 5.04955 -0.00005 0.00000 0.01190 0.01189 5.06144 R6 4.61183 -0.00003 0.00000 0.01602 0.01602 4.62785 R7 4.47459 0.00003 0.00000 0.01638 0.01638 4.49096 R8 2.66174 -0.00014 0.00000 -0.00200 -0.00200 2.65974 R9 2.06079 -0.00002 0.00000 0.00002 0.00002 2.06081 R10 5.04759 0.00006 0.00000 0.01320 0.01319 5.06078 R11 5.49511 -0.00008 0.00000 0.00783 0.00783 5.50295 R12 5.30315 0.00004 0.00000 0.00358 0.00358 5.30673 R13 5.04816 -0.00006 0.00000 0.01274 0.01274 5.06091 R14 5.29853 -0.00004 0.00000 0.00923 0.00924 5.30776 R15 4.60976 0.00008 0.00000 0.01603 0.01603 4.62578 R16 4.47204 0.00013 0.00000 0.01757 0.01756 4.48960 R17 5.30400 -0.00003 0.00000 0.00236 0.00236 5.30636 R18 2.05999 -0.00004 0.00000 -0.00040 -0.00040 2.05959 R19 2.05733 -0.00005 0.00000 -0.00023 -0.00023 2.05710 R20 5.04536 0.00007 0.00000 0.01609 0.01609 5.06145 R21 3.70196 0.00006 0.00000 0.02373 0.02372 3.72569 R22 4.61038 0.00008 0.00000 0.01491 0.01491 4.62529 R23 4.47116 0.00015 0.00000 0.01863 0.01863 4.48979 R24 4.61107 -0.00002 0.00000 0.01520 0.01520 4.62628 R25 5.29793 0.00005 0.00000 0.01082 0.01083 5.30875 R26 4.47541 0.00002 0.00000 0.01474 0.01474 4.49015 R27 2.66168 -0.00012 0.00000 -0.00211 -0.00211 2.65957 R28 2.06005 -0.00005 0.00000 -0.00042 -0.00042 2.05963 R29 2.05724 -0.00003 0.00000 -0.00005 -0.00005 2.05719 R30 2.66070 0.00006 0.00000 -0.00157 -0.00157 2.65913 R31 2.06080 -0.00003 0.00000 0.00001 0.00001 2.06081 R32 2.05943 0.00008 0.00000 -0.00019 -0.00019 2.05924 R33 2.05695 -0.00001 0.00000 0.00035 0.00035 2.05730 A1 2.06137 0.00005 0.00000 0.00353 0.00352 2.06489 A2 2.06004 -0.00011 0.00000 0.00029 0.00028 2.06031 A3 2.26183 -0.00003 0.00000 -0.00473 -0.00473 2.25710 A4 1.96142 0.00005 0.00000 0.00247 0.00243 1.96385 A5 2.32568 -0.00003 0.00000 -0.00479 -0.00479 2.32089 A6 1.54783 -0.00002 0.00000 -0.00443 -0.00443 1.54340 A7 1.51454 0.00001 0.00000 -0.00043 -0.00042 1.51412 A8 1.45002 0.00007 0.00000 0.00045 0.00045 1.45047 A9 2.17276 0.00004 0.00000 -0.00367 -0.00368 2.16909 A10 0.86319 -0.00001 0.00000 -0.00226 -0.00225 0.86094 A11 0.87179 -0.00003 0.00000 -0.00262 -0.00262 0.86917 A12 0.77157 -0.00001 0.00000 -0.00236 -0.00236 0.76921 A13 2.09217 0.00005 0.00000 0.00168 0.00166 2.09383 A14 2.05317 -0.00003 0.00000 0.00018 0.00019 2.05336 A15 1.65954 0.00002 0.00000 0.00080 0.00080 1.66034 A16 1.84079 -0.00003 0.00000 0.00085 0.00085 1.84164 A17 2.05270 -0.00001 0.00000 0.00053 0.00053 2.05322 A18 1.65814 0.00004 0.00000 0.00227 0.00227 1.66041 A19 1.83912 0.00003 0.00000 0.00220 0.00220 1.84132 A20 1.90046 -0.00001 0.00000 -0.00241 -0.00241 1.89805 A21 2.11899 -0.00002 0.00000 -0.00131 -0.00132 2.11767 A22 1.50375 0.00000 0.00000 -0.00197 -0.00197 1.50178 A23 1.89874 -0.00001 0.00000 -0.00031 -0.00032 1.89842 A24 1.50180 -0.00001 0.00000 0.00038 0.00038 1.50218 A25 0.94767 0.00000 0.00000 -0.00300 -0.00299 0.94467 A26 1.04976 -0.00004 0.00000 -0.00395 -0.00395 1.04581 A27 0.76913 -0.00002 0.00000 -0.00087 -0.00087 0.76826 A28 0.76997 -0.00002 0.00000 -0.00176 -0.00176 0.76821 A29 1.04844 0.00000 0.00000 -0.00269 -0.00269 1.04575 A30 0.96581 -0.00005 0.00000 -0.00351 -0.00351 0.96230 A31 2.06145 0.00004 0.00000 0.00257 0.00255 2.06400 A32 2.05782 -0.00001 0.00000 0.00202 0.00201 2.05982 A33 2.26201 0.00000 0.00000 -0.00447 -0.00447 2.25754 A34 1.96183 0.00000 0.00000 0.00235 0.00233 1.96416 A35 2.32707 -0.00003 0.00000 -0.00570 -0.00569 2.32138 A36 1.54708 -0.00005 0.00000 -0.00276 -0.00276 1.54432 A37 1.51582 0.00003 0.00000 -0.00190 -0.00190 1.51392 A38 1.45362 0.00000 0.00000 -0.00263 -0.00263 1.45099 A39 2.17546 -0.00002 0.00000 -0.00549 -0.00548 2.16998 A40 0.86354 0.00003 0.00000 -0.00240 -0.00240 0.86114 A41 0.87318 -0.00005 0.00000 -0.00392 -0.00391 0.86927 A42 0.77163 0.00001 0.00000 -0.00232 -0.00232 0.76931 A43 0.86337 0.00003 0.00000 -0.00221 -0.00220 0.86116 A44 0.87258 -0.00003 0.00000 -0.00320 -0.00319 0.86939 A45 2.32690 -0.00003 0.00000 -0.00494 -0.00494 2.32196 A46 0.77171 0.00001 0.00000 -0.00233 -0.00233 0.76938 A47 2.26273 -0.00001 0.00000 -0.00527 -0.00527 2.25745 A48 1.54871 -0.00005 0.00000 -0.00439 -0.00439 1.54432 A49 1.45163 0.00000 0.00000 -0.00030 -0.00029 1.45133 A50 1.51493 0.00001 0.00000 -0.00015 -0.00014 1.51479 A51 2.17449 -0.00002 0.00000 -0.00443 -0.00444 2.17005 A52 2.06109 0.00004 0.00000 0.00307 0.00306 2.06415 A53 2.05787 -0.00001 0.00000 0.00172 0.00171 2.05958 A54 1.96180 0.00000 0.00000 0.00231 0.00228 1.96408 A55 0.94770 0.00000 0.00000 -0.00310 -0.00310 0.94461 A56 1.04863 -0.00001 0.00000 -0.00296 -0.00296 1.04568 A57 1.65902 0.00002 0.00000 0.00105 0.00105 1.66007 A58 1.90040 -0.00001 0.00000 -0.00220 -0.00220 1.89820 A59 0.76938 0.00000 0.00000 -0.00106 -0.00106 0.76832 A60 0.76949 -0.00003 0.00000 -0.00129 -0.00129 0.76820 A61 2.11919 -0.00002 0.00000 -0.00136 -0.00137 2.11783 A62 1.04919 -0.00003 0.00000 -0.00327 -0.00327 1.04592 A63 0.96537 -0.00004 0.00000 -0.00290 -0.00290 0.96246 A64 1.84069 -0.00002 0.00000 0.00055 0.00054 1.84124 A65 1.50380 -0.00002 0.00000 -0.00188 -0.00188 1.50192 A66 1.65903 0.00003 0.00000 0.00115 0.00115 1.66018 A67 1.89912 -0.00001 0.00000 -0.00061 -0.00062 1.89850 A68 1.83913 0.00002 0.00000 0.00223 0.00222 1.84136 A69 1.50208 0.00000 0.00000 0.00029 0.00029 1.50237 A70 2.09244 0.00005 0.00000 0.00117 0.00115 2.09359 A71 2.05283 -0.00001 0.00000 0.00053 0.00053 2.05336 A72 2.05296 -0.00003 0.00000 0.00036 0.00036 2.05332 A73 0.86351 -0.00002 0.00000 -0.00240 -0.00240 0.86111 A74 0.87192 -0.00004 0.00000 -0.00254 -0.00254 0.86938 A75 2.32658 -0.00004 0.00000 -0.00538 -0.00537 2.32121 A76 0.77159 -0.00002 0.00000 -0.00216 -0.00216 0.76943 A77 2.26097 -0.00002 0.00000 -0.00301 -0.00301 2.25796 A78 1.54686 -0.00003 0.00000 -0.00294 -0.00294 1.54392 A79 1.45082 0.00010 0.00000 -0.00041 -0.00041 1.45040 A80 1.51651 0.00000 0.00000 -0.00259 -0.00259 1.51392 A81 2.17253 0.00005 0.00000 -0.00293 -0.00293 2.16960 A82 2.06134 0.00006 0.00000 0.00345 0.00345 2.06478 A83 2.06103 -0.00015 0.00000 -0.00111 -0.00112 2.05991 A84 1.96113 0.00007 0.00000 0.00226 0.00225 1.96338 D1 3.09686 0.00001 0.00000 0.00202 0.00201 3.09888 D2 0.39683 -0.00001 0.00000 -0.00395 -0.00396 0.39287 D3 2.39185 -0.00002 0.00000 -0.00377 -0.00378 2.38807 D4 2.03184 -0.00005 0.00000 -0.00299 -0.00300 2.02885 D5 -0.73132 0.00002 0.00000 0.01233 0.01233 -0.71899 D6 2.85184 0.00000 0.00000 0.00636 0.00636 2.85820 D7 -1.43633 -0.00001 0.00000 0.00654 0.00654 -1.42979 D8 -1.79634 -0.00004 0.00000 0.00732 0.00732 -1.78902 D9 1.10583 0.00001 0.00000 0.00963 0.00962 1.11546 D10 -1.59420 -0.00002 0.00000 0.00366 0.00365 -1.59055 D11 0.40082 -0.00003 0.00000 0.00385 0.00383 0.40465 D12 0.04081 -0.00005 0.00000 0.00462 0.00461 0.04543 D13 -2.54543 -0.00002 0.00000 -0.00391 -0.00390 -2.54934 D14 -3.00456 -0.00001 0.00000 -0.00358 -0.00357 -3.00813 D15 -2.17067 -0.00004 0.00000 -0.00374 -0.00374 -2.17442 D16 1.99222 -0.00001 0.00000 -0.00393 -0.00393 1.98829 D17 -3.10743 0.00000 0.00000 0.00332 0.00333 -3.10410 D18 2.71663 0.00002 0.00000 0.00365 0.00366 2.72029 D19 -2.73267 -0.00002 0.00000 0.00349 0.00349 -2.72919 D20 1.43023 0.00001 0.00000 0.00330 0.00330 1.43353 D21 -2.07560 0.00000 0.00000 0.00238 0.00238 -2.07321 D22 -2.53472 0.00002 0.00000 0.00271 0.00271 -2.53201 D23 -1.70084 -0.00002 0.00000 0.00255 0.00254 -1.69830 D24 2.46206 0.00001 0.00000 0.00236 0.00236 2.46442 D25 -3.10013 0.00002 0.00000 0.00114 0.00114 -3.09900 D26 0.73045 -0.00003 0.00000 -0.01006 -0.01007 0.72038 D27 -1.11005 -0.00001 0.00000 -0.00464 -0.00464 -1.11469 D28 -0.39999 0.00004 0.00000 0.00702 0.00703 -0.39296 D29 -2.85259 -0.00001 0.00000 -0.00418 -0.00418 -2.85677 D30 1.59010 0.00001 0.00000 0.00125 0.00124 1.59134 D31 -2.39601 0.00004 0.00000 0.00828 0.00829 -2.38772 D32 1.43458 -0.00001 0.00000 -0.00291 -0.00292 1.43166 D33 -0.40592 0.00000 0.00000 0.00251 0.00251 -0.40341 D34 -2.03622 0.00003 0.00000 0.00797 0.00797 -2.02825 D35 1.79436 -0.00002 0.00000 -0.00323 -0.00323 1.79113 D36 -0.04614 0.00000 0.00000 0.00219 0.00219 -0.04395 D37 -2.73324 0.00000 0.00000 0.00410 0.00410 -2.72914 D38 -1.70168 0.00001 0.00000 0.00346 0.00345 -1.69823 D39 -2.17149 -0.00002 0.00000 -0.00236 -0.00236 -2.17386 D40 1.43034 -0.00001 0.00000 0.00324 0.00324 1.43358 D41 2.46189 0.00001 0.00000 0.00260 0.00260 2.46449 D42 1.99208 -0.00002 0.00000 -0.00322 -0.00322 1.98886 D43 -3.10784 -0.00001 0.00000 0.00380 0.00381 -3.10403 D44 -2.07629 0.00000 0.00000 0.00316 0.00316 -2.07312 D45 -2.54610 -0.00002 0.00000 -0.00266 -0.00265 -2.54875 D46 2.71694 -0.00003 0.00000 0.00333 0.00334 2.72028 D47 -2.53470 -0.00002 0.00000 0.00269 0.00269 -2.53200 D48 -3.00451 -0.00004 0.00000 -0.00313 -0.00312 -3.00763 D49 2.41124 0.00001 0.00000 0.00143 0.00143 2.41267 D50 -2.41119 -0.00002 0.00000 -0.00137 -0.00137 -2.41256 D51 -3.13951 0.00000 0.00000 -0.00247 -0.00247 3.14121 D52 1.67900 0.00003 0.00000 0.00524 0.00524 1.68424 D53 3.13976 0.00000 0.00000 0.00244 0.00245 -3.14098 D54 2.41144 0.00002 0.00000 0.00135 0.00135 2.41279 D55 3.14031 -0.00001 0.00000 0.00167 0.00168 -3.14120 D56 -1.68213 -0.00005 0.00000 -0.00112 -0.00112 -1.68324 D57 -2.41044 -0.00002 0.00000 -0.00222 -0.00222 -2.41266 D58 -0.88786 -0.00003 0.00000 -0.00071 -0.00069 -0.88855 D59 2.73135 0.00002 0.00000 -0.00175 -0.00175 2.72960 D60 1.69971 0.00002 0.00000 -0.00110 -0.00111 1.69860 D61 2.17447 0.00004 0.00000 -0.00092 -0.00093 2.17354 D62 -1.43160 0.00000 0.00000 -0.00128 -0.00128 -1.43288 D63 -2.46325 -0.00001 0.00000 -0.00064 -0.00064 -2.46388 D64 -1.98849 0.00002 0.00000 -0.00046 -0.00046 -1.98895 D65 3.10327 0.00001 0.00000 0.00217 0.00217 3.10544 D66 2.07162 0.00000 0.00000 0.00281 0.00282 2.07444 D67 2.54638 0.00003 0.00000 0.00299 0.00300 2.54938 D68 -2.72118 0.00000 0.00000 0.00239 0.00239 -2.71878 D69 2.53036 -0.00001 0.00000 0.00304 0.00304 2.53340 D70 3.00512 0.00002 0.00000 0.00322 0.00322 3.00834 D71 -2.02478 -0.00006 0.00000 -0.00322 -0.00323 -2.02801 D72 2.54759 0.00003 0.00000 0.00042 0.00042 2.54801 D73 3.00581 0.00004 0.00000 0.00106 0.00107 3.00688 D74 2.17585 0.00001 0.00000 -0.00351 -0.00351 2.17234 D75 -1.98760 0.00002 0.00000 -0.00260 -0.00260 -1.99019 D76 3.10377 0.00002 0.00000 0.00123 0.00123 3.10500 D77 -2.72119 0.00004 0.00000 0.00188 0.00188 -2.71932 D78 2.73203 0.00001 0.00000 -0.00269 -0.00270 2.72933 D79 -1.43142 0.00002 0.00000 -0.00178 -0.00178 -1.43320 D80 2.07270 0.00000 0.00000 0.00142 0.00142 2.07412 D81 2.53093 0.00001 0.00000 0.00206 0.00206 2.53299 D82 1.70096 -0.00002 0.00000 -0.00250 -0.00251 1.69845 D83 -2.46248 -0.00001 0.00000 -0.00159 -0.00160 -2.46408 D84 -2.02760 -0.00008 0.00000 0.00048 0.00047 -2.02713 D85 -0.88504 -0.00003 0.00000 -0.00420 -0.00420 -0.88923 D86 0.40059 0.00000 0.00000 0.00408 0.00407 0.40465 D87 0.03989 0.00001 0.00000 0.00562 0.00561 0.04550 D88 1.10612 0.00001 0.00000 0.00905 0.00904 1.11516 D89 -1.59445 0.00000 0.00000 0.00392 0.00391 -1.59054 D90 2.39358 -0.00003 0.00000 -0.00453 -0.00454 2.38904 D91 2.03288 -0.00003 0.00000 -0.00298 -0.00299 2.02989 D92 3.09911 -0.00003 0.00000 0.00044 0.00044 3.09955 D93 0.39854 -0.00004 0.00000 -0.00469 -0.00469 0.39385 D94 -1.43751 0.00002 0.00000 0.00688 0.00689 -1.43063 D95 -1.79821 0.00003 0.00000 0.00843 0.00843 -1.78978 D96 -0.73198 0.00002 0.00000 0.01185 0.01186 -0.72012 D97 2.85064 0.00001 0.00000 0.00672 0.00673 2.85736 D98 -0.40615 0.00004 0.00000 0.00312 0.00312 -0.40303 D99 -2.39475 0.00004 0.00000 0.00678 0.00679 -2.38796 D100 1.43252 0.00003 0.00000 -0.00095 -0.00095 1.43157 D101 -0.04680 0.00007 0.00000 0.00310 0.00310 -0.04370 D102 -2.03541 0.00006 0.00000 0.00676 0.00676 -2.02864 D103 1.79187 0.00006 0.00000 -0.00098 -0.00098 1.79090 D104 -1.11010 0.00001 0.00000 -0.00387 -0.00388 -1.11397 D105 -3.09870 0.00001 0.00000 -0.00021 -0.00021 -3.09891 D106 0.72858 0.00000 0.00000 -0.00795 -0.00795 0.72063 D107 1.59044 0.00003 0.00000 0.00130 0.00130 1.59173 D108 -0.39817 0.00002 0.00000 0.00496 0.00497 -0.39320 D109 -2.85408 0.00002 0.00000 -0.00278 -0.00278 -2.85685 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012353 0.001800 NO RMS Displacement 0.002354 0.001200 NO Predicted change in Energy=-9.846633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.982603 2.573960 0.609400 2 6 0 2.843016 2.015668 -0.353762 3 1 0 1.950643 2.119391 1.599279 4 1 0 1.888952 3.657915 0.645151 5 6 0 2.874040 2.542605 -1.658505 6 1 0 3.145354 0.976389 -0.220531 7 1 0 3.520808 2.063405 -2.393293 8 1 0 2.841381 3.624544 -1.773968 9 6 0 0.182696 2.178513 -0.092727 10 6 0 0.213422 2.705911 -1.397193 11 1 0 -0.464733 2.656640 0.642212 12 1 0 0.216262 1.096488 0.022089 13 6 0 1.074379 2.148213 -2.360416 14 1 0 -0.089203 3.745142 -1.530150 15 1 0 1.106154 2.603041 -3.350148 16 1 0 1.167146 1.064115 -2.397061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407011 0.000000 3 H 1.089731 2.149757 0.000000 4 H 1.088580 2.145935 1.811415 0.000000 5 C 2.437014 1.407473 3.412467 2.742471 0.000000 6 H 2.143131 1.090532 2.458759 3.085212 2.143458 7 H 3.412171 2.149737 4.290592 3.799679 1.089887 8 H 2.742566 2.146036 3.799696 2.600071 1.088572 9 C 1.972062 2.678052 2.447860 2.375796 3.134894 10 C 2.678400 2.912035 3.512945 2.808003 2.678403 11 H 2.448953 3.513405 2.653047 2.557811 4.056318 12 H 2.376514 2.808201 2.557721 3.122020 3.461133 13 C 3.134636 2.678116 4.055595 3.460660 1.971549 14 H 3.200269 3.601788 4.073986 2.941537 3.200528 15 H 4.055494 3.512838 5.044195 4.205704 2.447597 16 H 3.461707 2.808748 4.206924 4.062494 2.375897 6 7 8 9 10 6 H 0.000000 7 H 2.458346 0.000000 8 H 3.085172 1.811723 0.000000 9 C 3.199810 4.055718 3.462107 0.000000 10 C 3.601667 3.513378 2.809272 1.407382 0.000000 11 H 4.074347 5.044875 4.207749 1.089910 2.149767 12 H 2.941576 4.205832 4.063021 1.088617 2.145836 13 C 3.200190 2.448119 2.376083 2.436889 1.407150 14 H 4.454599 4.074977 2.943181 2.143464 1.090532 15 H 4.074167 2.652797 2.557113 3.412300 2.149787 16 H 2.942496 2.557014 3.122035 2.742441 2.145885 11 12 13 14 15 11 H 0.000000 12 H 1.811734 0.000000 13 C 3.412204 2.742046 0.000000 14 H 2.458661 3.085145 2.143233 0.000000 15 H 4.290629 3.799157 1.089701 2.458794 0.000000 16 H 3.799519 2.599523 1.088677 3.085102 1.811184 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 -0.949900 -1.220559 -0.254595 2 6 0 -1.432377 -0.003500 0.260830 3 1 0 -1.307236 -2.148483 0.191255 4 1 0 -0.811668 -1.301499 -1.331325 5 6 0 -0.955335 1.216449 -0.254084 6 1 0 -1.823435 -0.004607 1.278834 7 1 0 -1.317611 2.142096 0.192891 8 1 0 -0.818905 1.298562 -1.330947 9 6 0 0.955301 -1.216314 0.254541 10 6 0 1.432546 0.003262 -0.260818 11 1 0 1.318074 -2.142329 -0.191325 12 1 0 0.818259 -1.297495 1.331442 13 6 0 0.949621 1.220569 0.253983 14 1 0 1.823768 0.004010 -1.278760 15 1 0 1.307091 2.148286 -0.192116 16 1 0 0.812527 1.302021 1.330917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5148778 4.0608464 2.4559745 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5276283726 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556981259 A.U. after 9 cycles Convg = 0.8762D-08 -V/T = 2.0102 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 -0.000276635 0.000041665 0.000095782 2 6 -0.000080210 0.000128466 -0.000236079 3 1 0.000035335 -0.000038402 0.000057553 4 1 0.000077946 -0.000037975 -0.000043684 5 6 -0.000111361 -0.000149716 -0.000020950 6 1 0.000004221 0.000015914 0.000003655 7 1 -0.000021666 0.000043730 0.000002177 8 1 0.000004974 -0.000033120 0.000042155 9 6 -0.000045615 0.000082214 -0.000040022 10 6 0.000142815 -0.000095660 0.000264996 11 1 0.000061518 -0.000025553 0.000001590 12 1 0.000009339 0.000065642 -0.000023322 13 6 0.000283596 -0.000141255 -0.000101596 14 1 -0.000008261 -0.000012438 0.000006914 15 1 -0.000032059 0.000070006 -0.000077570 16 1 -0.000043935 0.000086481 0.000068403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283596 RMS 0.000099895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103346 RMS 0.000022101 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01151 0.00185 0.00336 0.00489 0.00588 Eigenvalues --- 0.00627 0.00669 0.00772 0.00855 0.00898 Eigenvalues --- 0.00920 0.00954 0.01037 0.01140 0.01188 Eigenvalues --- 0.01347 0.01463 0.01559 0.01675 0.02145 Eigenvalues --- 0.02546 0.02830 0.03001 0.03733 0.04350 Eigenvalues --- 0.05067 0.05367 0.06145 0.19324 0.22443 Eigenvalues --- 0.22563 0.25222 0.25563 0.26932 0.27311 Eigenvalues --- 0.27712 0.30367 0.30463 0.30599 0.32013 Eigenvalues --- 0.38163 0.38204 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D92 1 0.30376 -0.30023 0.24809 -0.24405 -0.15386 D25 R13 R5 R24 R26 1 -0.15351 -0.15252 0.15081 -0.13700 -0.13248 RFO step: Lambda0=5.136501045D-08 Lambda=-3.87053571D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071754 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65887 0.00008 0.00000 0.00102 0.00102 2.65988 R2 2.05929 0.00004 0.00000 0.00029 0.00029 2.05958 R3 2.05712 -0.00005 0.00000 0.00008 0.00009 2.05721 R4 3.72666 -0.00002 0.00000 -0.00878 -0.00878 3.71788 R5 5.06144 -0.00005 0.00000 -0.00639 -0.00639 5.05505 R6 4.62785 -0.00005 0.00000 -0.00779 -0.00779 4.62006 R7 4.49096 -0.00002 0.00000 -0.00583 -0.00583 4.48513 R8 2.65974 -0.00004 0.00000 0.00011 0.00010 2.65984 R9 2.06081 -0.00002 0.00000 -0.00003 -0.00003 2.06078 R10 5.06078 0.00000 0.00000 -0.00497 -0.00497 5.05581 R11 5.50295 -0.00008 0.00000 -0.00490 -0.00490 5.49805 R12 5.30673 0.00000 0.00000 -0.00241 -0.00241 5.30432 R13 5.06091 -0.00005 0.00000 -0.00466 -0.00466 5.05625 R14 5.30776 -0.00004 0.00000 -0.00287 -0.00287 5.30489 R15 4.62578 0.00003 0.00000 -0.00463 -0.00463 4.62116 R16 4.48960 0.00001 0.00000 -0.00342 -0.00342 4.48619 R17 5.30636 -0.00003 0.00000 -0.00213 -0.00213 5.30423 R18 2.05959 0.00000 0.00000 0.00005 0.00005 2.05964 R19 2.05710 -0.00002 0.00000 0.00005 0.00005 2.05715 R20 5.06145 -0.00001 0.00000 -0.00612 -0.00612 5.05532 R21 3.72569 -0.00004 0.00000 -0.00745 -0.00745 3.71824 R22 4.62529 0.00003 0.00000 -0.00359 -0.00359 4.62169 R23 4.48979 -0.00002 0.00000 -0.00463 -0.00463 4.48517 R24 4.62628 -0.00005 0.00000 -0.00555 -0.00555 4.62073 R25 5.30875 0.00000 0.00000 -0.00446 -0.00446 5.30430 R26 4.49015 -0.00001 0.00000 -0.00460 -0.00460 4.48554 R27 2.65957 -0.00005 0.00000 0.00023 0.00023 2.65979 R28 2.05963 -0.00001 0.00000 -0.00009 -0.00009 2.05954 R29 2.05719 -0.00004 0.00000 -0.00009 -0.00009 2.05710 R30 2.65913 0.00010 0.00000 0.00053 0.00053 2.65965 R31 2.06081 -0.00001 0.00000 0.00000 0.00000 2.06080 R32 2.05924 0.00007 0.00000 0.00029 0.00029 2.05953 R33 2.05730 -0.00007 0.00000 -0.00023 -0.00023 2.05707 A1 2.06489 0.00002 0.00000 -0.00114 -0.00114 2.06375 A2 2.06031 -0.00006 0.00000 -0.00203 -0.00203 2.05828 A3 2.25710 -0.00002 0.00000 0.00175 0.00175 2.25885 A4 1.96385 0.00003 0.00000 -0.00028 -0.00029 1.96356 A5 2.32089 0.00001 0.00000 0.00261 0.00261 2.32350 A6 1.54340 0.00001 0.00000 0.00158 0.00158 1.54498 A7 1.51412 0.00002 0.00000 0.00118 0.00118 1.51530 A8 1.45047 0.00005 0.00000 0.00208 0.00208 1.45255 A9 2.16909 0.00003 0.00000 0.00313 0.00313 2.17222 A10 0.86094 0.00000 0.00000 0.00133 0.00133 0.86227 A11 0.86917 -0.00002 0.00000 0.00106 0.00106 0.87023 A12 0.76921 0.00000 0.00000 0.00107 0.00107 0.77028 A13 2.09383 0.00004 0.00000 -0.00033 -0.00033 2.09350 A14 2.05336 -0.00001 0.00000 -0.00019 -0.00019 2.05317 A15 1.66034 0.00003 0.00000 -0.00025 -0.00025 1.66009 A16 1.84164 0.00000 0.00000 -0.00068 -0.00068 1.84096 A17 2.05322 -0.00002 0.00000 -0.00008 -0.00008 2.05314 A18 1.66041 0.00002 0.00000 -0.00017 -0.00017 1.66023 A19 1.84132 0.00001 0.00000 -0.00030 -0.00030 1.84101 A20 1.89805 0.00000 0.00000 0.00056 0.00056 1.89862 A21 2.11767 0.00000 0.00000 0.00061 0.00061 2.11828 A22 1.50178 0.00001 0.00000 0.00037 0.00037 1.50215 A23 1.89842 -0.00001 0.00000 0.00036 0.00036 1.89878 A24 1.50218 0.00000 0.00000 0.00018 0.00018 1.50235 A25 0.94467 0.00003 0.00000 0.00120 0.00120 0.94588 A26 1.04581 0.00000 0.00000 0.00094 0.00094 1.04675 A27 0.76826 -0.00001 0.00000 0.00044 0.00044 0.76870 A28 0.76821 0.00000 0.00000 0.00041 0.00041 0.76862 A29 1.04575 0.00001 0.00000 0.00103 0.00103 1.04679 A30 0.96230 0.00000 0.00000 0.00069 0.00069 0.96299 A31 2.06400 0.00002 0.00000 -0.00004 -0.00004 2.06396 A32 2.05982 -0.00004 0.00000 -0.00111 -0.00111 2.05871 A33 2.25754 0.00002 0.00000 0.00112 0.00112 2.25865 A34 1.96416 0.00001 0.00000 -0.00064 -0.00064 1.96351 A35 2.32138 0.00002 0.00000 0.00155 0.00155 2.32293 A36 1.54432 -0.00002 0.00000 0.00050 0.00050 1.54482 A37 1.51392 0.00002 0.00000 0.00079 0.00079 1.51471 A38 1.45099 0.00002 0.00000 0.00092 0.00092 1.45191 A39 2.16998 0.00001 0.00000 0.00163 0.00163 2.17161 A40 0.86114 0.00004 0.00000 0.00086 0.00087 0.86200 A41 0.86927 -0.00001 0.00000 0.00088 0.00088 0.87015 A42 0.76931 0.00001 0.00000 0.00077 0.00077 0.77008 A43 0.86116 0.00003 0.00000 0.00087 0.00087 0.86204 A44 0.86939 -0.00001 0.00000 0.00053 0.00052 0.86992 A45 2.32196 0.00001 0.00000 0.00075 0.00075 2.32271 A46 0.76938 0.00000 0.00000 0.00072 0.00072 0.77010 A47 2.25745 0.00000 0.00000 0.00085 0.00085 2.25830 A48 1.54432 -0.00002 0.00000 0.00014 0.00014 1.54445 A49 1.45133 0.00002 0.00000 0.00066 0.00066 1.45200 A50 1.51479 0.00001 0.00000 0.00008 0.00008 1.51486 A51 2.17005 0.00000 0.00000 0.00145 0.00145 2.17150 A52 2.06415 0.00002 0.00000 -0.00007 -0.00007 2.06407 A53 2.05958 -0.00003 0.00000 -0.00064 -0.00064 2.05894 A54 1.96408 0.00001 0.00000 -0.00046 -0.00046 1.96362 A55 0.94461 0.00003 0.00000 0.00138 0.00138 0.94599 A56 1.04568 0.00001 0.00000 0.00114 0.00114 1.04682 A57 1.66007 0.00003 0.00000 0.00055 0.00055 1.66062 A58 1.89820 -0.00001 0.00000 0.00026 0.00026 1.89846 A59 0.76832 0.00000 0.00000 0.00026 0.00026 0.76858 A60 0.76820 -0.00001 0.00000 0.00046 0.00046 0.76867 A61 2.11783 -0.00001 0.00000 0.00031 0.00031 2.11814 A62 1.04592 0.00001 0.00000 0.00074 0.00074 1.04667 A63 0.96246 -0.00001 0.00000 0.00031 0.00031 0.96277 A64 1.84124 0.00000 0.00000 -0.00004 -0.00005 1.84119 A65 1.50192 -0.00001 0.00000 0.00004 0.00004 1.50196 A66 1.66018 0.00003 0.00000 0.00026 0.00026 1.66044 A67 1.89850 0.00000 0.00000 0.00021 0.00021 1.89871 A68 1.84136 0.00001 0.00000 -0.00008 -0.00008 1.84128 A69 1.50237 0.00000 0.00000 -0.00015 -0.00015 1.50222 A70 2.09359 0.00004 0.00000 0.00029 0.00029 2.09388 A71 2.05336 -0.00002 0.00000 -0.00037 -0.00037 2.05299 A72 2.05332 -0.00001 0.00000 -0.00018 -0.00018 2.05315 A73 0.86111 0.00001 0.00000 0.00097 0.00097 0.86208 A74 0.86938 -0.00002 0.00000 0.00063 0.00063 0.87001 A75 2.32121 0.00001 0.00000 0.00223 0.00223 2.32344 A76 0.76943 0.00000 0.00000 0.00075 0.00076 0.77018 A77 2.25796 -0.00002 0.00000 0.00048 0.00048 2.25843 A78 1.54392 0.00001 0.00000 0.00139 0.00139 1.54530 A79 1.45040 0.00005 0.00000 0.00125 0.00125 1.45165 A80 1.51392 0.00002 0.00000 0.00137 0.00137 1.51528 A81 2.16960 0.00003 0.00000 0.00178 0.00178 2.17138 A82 2.06478 0.00002 0.00000 -0.00100 -0.00100 2.06378 A83 2.05991 -0.00006 0.00000 -0.00101 -0.00101 2.05890 A84 1.96338 0.00003 0.00000 0.00013 0.00013 1.96351 D1 3.09888 0.00000 0.00000 0.00082 0.00082 3.09970 D2 0.39287 0.00000 0.00000 0.00232 0.00232 0.39519 D3 2.38807 0.00000 0.00000 0.00253 0.00252 2.39060 D4 2.02885 0.00000 0.00000 0.00210 0.00210 2.03094 D5 -0.71899 -0.00001 0.00000 -0.00454 -0.00453 -0.72352 D6 2.85820 -0.00001 0.00000 -0.00304 -0.00303 2.85516 D7 -1.42979 -0.00001 0.00000 -0.00283 -0.00283 -1.43262 D8 -1.78902 -0.00002 0.00000 -0.00326 -0.00326 -1.79228 D9 1.11546 -0.00002 0.00000 -0.00207 -0.00207 1.11338 D10 -1.59055 -0.00002 0.00000 -0.00057 -0.00058 -1.59112 D11 0.40465 -0.00002 0.00000 -0.00037 -0.00037 0.40428 D12 0.04543 -0.00002 0.00000 -0.00080 -0.00080 0.04463 D13 -2.54934 0.00001 0.00000 0.00086 0.00086 -2.54847 D14 -3.00813 0.00002 0.00000 0.00070 0.00070 -3.00743 D15 -2.17442 0.00000 0.00000 0.00060 0.00061 -2.17381 D16 1.98829 0.00000 0.00000 0.00047 0.00047 1.98876 D17 -3.10410 0.00000 0.00000 -0.00055 -0.00055 -3.10465 D18 2.72029 0.00001 0.00000 -0.00071 -0.00071 2.71958 D19 -2.72919 -0.00001 0.00000 -0.00080 -0.00080 -2.72999 D20 1.43353 -0.00001 0.00000 -0.00094 -0.00094 1.43259 D21 -2.07321 0.00001 0.00000 -0.00020 -0.00020 -2.07342 D22 -2.53201 0.00001 0.00000 -0.00037 -0.00037 -2.53237 D23 -1.69830 -0.00001 0.00000 -0.00046 -0.00046 -1.69876 D24 2.46442 -0.00001 0.00000 -0.00060 -0.00060 2.46382 D25 -3.09900 -0.00001 0.00000 0.00000 0.00000 -3.09900 D26 0.72038 0.00001 0.00000 0.00296 0.00296 0.72334 D27 -1.11469 0.00000 0.00000 0.00182 0.00182 -1.11288 D28 -0.39296 -0.00001 0.00000 -0.00152 -0.00152 -0.39448 D29 -2.85677 0.00001 0.00000 0.00144 0.00144 -2.85533 D30 1.59134 0.00000 0.00000 0.00029 0.00029 1.59164 D31 -2.38772 -0.00001 0.00000 -0.00206 -0.00206 -2.38977 D32 1.43166 0.00000 0.00000 0.00090 0.00090 1.43256 D33 -0.40341 0.00000 0.00000 -0.00024 -0.00024 -0.40365 D34 -2.02825 -0.00001 0.00000 -0.00176 -0.00176 -2.03001 D35 1.79113 0.00000 0.00000 0.00120 0.00120 1.79232 D36 -0.04395 0.00000 0.00000 0.00005 0.00005 -0.04389 D37 -2.72914 -0.00001 0.00000 -0.00075 -0.00075 -2.72989 D38 -1.69823 -0.00002 0.00000 -0.00041 -0.00041 -1.69864 D39 -2.17386 -0.00002 0.00000 0.00011 0.00011 -2.17375 D40 1.43358 0.00000 0.00000 -0.00076 -0.00076 1.43282 D41 2.46449 -0.00001 0.00000 -0.00042 -0.00042 2.46406 D42 1.98886 0.00000 0.00000 0.00010 0.00010 1.98896 D43 -3.10403 -0.00002 0.00000 -0.00043 -0.00043 -3.10446 D44 -2.07312 -0.00002 0.00000 -0.00009 -0.00009 -2.07322 D45 -2.54875 -0.00002 0.00000 0.00042 0.00042 -2.54833 D46 2.72028 0.00000 0.00000 -0.00044 -0.00044 2.71983 D47 -2.53200 -0.00001 0.00000 -0.00010 -0.00010 -2.53211 D48 -3.00763 0.00000 0.00000 0.00041 0.00042 -3.00721 D49 2.41267 0.00000 0.00000 0.00012 0.00012 2.41278 D50 -2.41256 0.00000 0.00000 -0.00003 -0.00002 -2.41258 D51 3.14121 0.00000 0.00000 0.00008 0.00008 3.14128 D52 1.68424 0.00000 0.00000 -0.00035 -0.00035 1.68390 D53 -3.14098 0.00000 0.00000 -0.00049 -0.00049 -3.14147 D54 2.41279 0.00000 0.00000 -0.00039 -0.00039 2.41240 D55 -3.14120 0.00000 0.00000 0.00005 0.00004 -3.14116 D56 -1.68324 0.00000 0.00000 -0.00010 -0.00010 -1.68334 D57 -2.41266 0.00001 0.00000 0.00000 0.00000 -2.41266 D58 -0.88855 0.00000 0.00000 0.00084 0.00085 -0.88771 D59 2.72960 0.00001 0.00000 0.00054 0.00054 2.73014 D60 1.69860 0.00001 0.00000 0.00025 0.00025 1.69885 D61 2.17354 0.00000 0.00000 -0.00028 -0.00028 2.17326 D62 -1.43288 0.00001 0.00000 0.00033 0.00033 -1.43255 D63 -2.46388 0.00000 0.00000 0.00004 0.00004 -2.46384 D64 -1.98895 0.00000 0.00000 -0.00048 -0.00048 -1.98943 D65 3.10544 -0.00001 0.00000 -0.00040 -0.00039 3.10505 D66 2.07444 -0.00001 0.00000 -0.00068 -0.00068 2.07376 D67 2.54938 -0.00002 0.00000 -0.00121 -0.00121 2.54816 D68 -2.71878 -0.00002 0.00000 -0.00042 -0.00042 -2.71921 D69 2.53340 -0.00002 0.00000 -0.00071 -0.00071 2.53269 D70 3.00834 -0.00003 0.00000 -0.00124 -0.00124 3.00710 D71 -2.02801 -0.00003 0.00000 -0.00035 -0.00035 -2.02836 D72 2.54801 0.00001 0.00000 0.00037 0.00037 2.54838 D73 3.00688 0.00001 0.00000 0.00056 0.00056 3.00744 D74 2.17234 0.00001 0.00000 0.00108 0.00108 2.17341 D75 -1.99019 0.00000 0.00000 0.00085 0.00085 -1.98934 D76 3.10500 0.00001 0.00000 -0.00004 -0.00004 3.10496 D77 -2.71932 0.00001 0.00000 0.00015 0.00015 -2.71917 D78 2.72933 0.00001 0.00000 0.00067 0.00067 2.72999 D79 -1.43320 0.00000 0.00000 0.00044 0.00044 -1.43276 D80 2.07412 0.00002 0.00000 -0.00027 -0.00027 2.07385 D81 2.53299 0.00001 0.00000 -0.00009 -0.00009 2.53290 D82 1.69845 0.00002 0.00000 0.00043 0.00043 1.69888 D83 -2.46408 0.00001 0.00000 0.00020 0.00020 -2.46387 D84 -2.02713 -0.00003 0.00000 -0.00071 -0.00071 -2.02784 D85 -0.88923 0.00001 0.00000 0.00112 0.00112 -0.88811 D86 0.40465 0.00000 0.00000 -0.00030 -0.00030 0.40435 D87 0.04550 0.00000 0.00000 -0.00091 -0.00091 0.04459 D88 1.11516 0.00000 0.00000 -0.00127 -0.00127 1.11389 D89 -1.59054 -0.00001 0.00000 -0.00058 -0.00058 -1.59112 D90 2.38904 0.00000 0.00000 0.00064 0.00064 2.38968 D91 2.02989 0.00000 0.00000 0.00003 0.00003 2.02992 D92 3.09955 0.00000 0.00000 -0.00033 -0.00033 3.09922 D93 0.39385 -0.00001 0.00000 0.00036 0.00036 0.39421 D94 -1.43063 0.00001 0.00000 -0.00132 -0.00132 -1.43195 D95 -1.78978 0.00000 0.00000 -0.00193 -0.00193 -1.79171 D96 -0.72012 0.00001 0.00000 -0.00229 -0.00229 -0.72241 D97 2.85736 0.00000 0.00000 -0.00160 -0.00160 2.85576 D98 -0.40303 0.00001 0.00000 -0.00068 -0.00068 -0.40371 D99 -2.38796 0.00000 0.00000 -0.00223 -0.00223 -2.39019 D100 1.43157 0.00001 0.00000 0.00057 0.00057 1.43214 D101 -0.04370 0.00002 0.00000 -0.00007 -0.00007 -0.04378 D102 -2.02864 0.00001 0.00000 -0.00162 -0.00162 -2.03026 D103 1.79090 0.00001 0.00000 0.00118 0.00118 1.79208 D104 -1.11397 0.00000 0.00000 0.00063 0.00063 -1.11334 D105 -3.09891 -0.00001 0.00000 -0.00092 -0.00091 -3.09983 D106 0.72063 0.00000 0.00000 0.00188 0.00188 0.72251 D107 1.59173 0.00001 0.00000 -0.00010 -0.00010 1.59163 D108 -0.39320 0.00000 0.00000 -0.00165 -0.00165 -0.39485 D109 -2.85685 0.00000 0.00000 0.00115 0.00115 -2.85570 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005136 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-1.909984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979886 2.573429 0.608786 2 6 0 2.841927 2.015825 -0.354104 3 1 0 1.949835 2.119031 1.598970 4 1 0 1.889026 3.657654 0.644966 5 6 0 2.872115 2.542297 -1.659114 6 1 0 3.144809 0.976741 -0.220702 7 1 0 3.519885 2.063959 -2.393618 8 1 0 2.840240 3.624374 -1.773723 9 6 0 0.184368 2.178886 -0.092059 10 6 0 0.214847 2.705628 -1.396925 11 1 0 -0.463276 2.657148 0.642534 12 1 0 0.216583 1.096848 0.022580 13 6 0 1.076381 2.148214 -2.360202 14 1 0 -0.088003 3.744776 -1.530004 15 1 0 1.106323 2.602993 -3.350185 16 1 0 1.167974 1.064141 -2.396823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407549 0.000000 3 H 1.089883 2.149646 0.000000 4 H 1.088626 2.145172 1.811403 0.000000 5 C 2.437296 1.407529 3.412457 2.742129 0.000000 6 H 2.143481 1.090517 2.458454 3.084423 2.143445 7 H 3.412564 2.149782 4.290554 3.799021 1.089913 8 H 2.742452 2.145402 3.799202 2.599225 1.088596 9 C 1.967417 2.675421 2.445411 2.373988 3.132365 10 C 2.675017 2.909443 3.511362 2.806875 2.675162 11 H 2.444829 3.511261 2.650933 2.556236 4.054085 12 H 2.373430 2.806928 2.556174 3.121243 3.459662 13 C 3.132414 2.675651 4.054481 3.459745 1.967608 14 H 3.197286 3.599515 4.072629 2.940532 3.197643 15 H 4.054311 3.511921 5.043794 4.205492 2.445695 16 H 3.459889 2.807227 4.206002 4.061860 2.373447 6 7 8 9 10 6 H 0.000000 7 H 2.458513 0.000000 8 H 3.084573 1.811376 0.000000 9 C 3.197798 4.054141 3.459925 0.000000 10 C 3.599615 3.511185 2.806913 1.407502 0.000000 11 H 4.072742 5.043379 4.205596 1.089864 2.149789 12 H 2.940769 4.205368 4.061855 1.088571 2.145500 13 C 3.198156 2.445184 2.373647 2.437438 1.407429 14 H 4.452792 4.072816 2.940833 2.143334 1.090530 15 H 4.073547 2.651577 2.556349 3.412514 2.149532 16 H 2.941261 2.555608 3.120820 2.742640 2.145397 11 12 13 14 15 11 H 0.000000 12 H 1.811377 0.000000 13 C 3.412621 2.742676 0.000000 14 H 2.458391 3.084609 2.143368 0.000000 15 H 4.290498 3.799427 1.089856 2.458279 0.000000 16 H 3.799518 2.599946 1.088553 3.084584 1.811289 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 -0.952748 -1.216649 -0.254253 2 6 0 -1.431397 0.002956 0.260194 3 1 0 -1.316347 -2.142500 0.191212 4 1 0 -0.817258 -1.297623 -1.331376 5 6 0 -0.947760 1.220643 -0.254073 6 1 0 -1.823352 0.003702 1.277838 7 1 0 -1.306933 2.148043 0.191834 8 1 0 -0.811630 1.301596 -1.331086 9 6 0 0.947790 -1.220692 0.254343 10 6 0 1.431120 -0.003035 -0.260213 11 1 0 1.306809 -2.148127 -0.191497 12 1 0 0.811336 -1.301549 1.331297 13 6 0 0.953095 1.216740 0.254078 14 1 0 1.822930 -0.004070 -1.277925 15 1 0 1.316744 2.142360 -0.191762 16 1 0 0.817096 1.298391 1.331011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145943 4.0712080 2.4593076 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6292032349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19758005. SCF Done: E(RB3LYP) = -234.556982835 A.U. after 9 cycles Convg = 0.6724D-08 -V/T = 2.0102 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 0.000067419 0.000034090 -0.000012905 2 6 0.000004992 -0.000046935 -0.000041466 3 1 -0.000021715 0.000007556 -0.000002437 4 1 -0.000049011 -0.000028712 0.000026885 5 6 0.000051746 0.000010295 0.000009889 6 1 -0.000008396 -0.000011094 -0.000004598 7 1 -0.000004724 0.000017930 0.000024671 8 1 0.000000663 -0.000012866 -0.000016741 9 6 0.000093369 0.000021612 0.000026380 10 6 -0.000123344 0.000044125 0.000001144 11 1 -0.000023335 -0.000007969 -0.000017426 12 1 -0.000021961 -0.000001986 0.000002113 13 6 0.000005368 -0.000017284 0.000026063 14 1 0.000007074 -0.000000541 -0.000004894 15 1 0.000032319 0.000009479 -0.000005134 16 1 -0.000010466 -0.000017701 -0.000011544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123344 RMS 0.000032289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025099 RMS 0.000006320 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01150 0.00180 0.00273 0.00487 0.00587 Eigenvalues --- 0.00634 0.00670 0.00802 0.00860 0.00907 Eigenvalues --- 0.00942 0.01003 0.01054 0.01143 0.01211 Eigenvalues --- 0.01363 0.01530 0.01561 0.01728 0.02161 Eigenvalues --- 0.02545 0.02833 0.03011 0.03739 0.04358 Eigenvalues --- 0.05065 0.05382 0.06221 0.19320 0.22441 Eigenvalues --- 0.22583 0.25221 0.25559 0.26923 0.27334 Eigenvalues --- 0.27718 0.30365 0.30457 0.30595 0.32016 Eigenvalues --- 0.38163 0.38205 Eigenvectors required to have negative eigenvalues: R4 R21 R15 R22 D25 1 0.30914 -0.29564 0.25335 -0.23748 -0.15398 R5 D92 R13 R6 R24 1 0.15351 -0.15330 -0.14727 0.13318 -0.13185 RFO step: Lambda0=2.746796439D-09 Lambda=-3.75148846D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021355 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65988 0.00001 0.00000 -0.00001 -0.00001 2.65987 R2 2.05958 0.00000 0.00000 -0.00001 -0.00001 2.05957 R3 2.05721 0.00000 0.00000 -0.00013 -0.00013 2.05707 R4 3.71788 0.00000 0.00000 -0.00064 -0.00064 3.71724 R5 5.05505 0.00001 0.00000 0.00044 0.00044 5.05549 R6 4.62006 0.00001 0.00000 0.00034 0.00034 4.62040 R7 4.48513 0.00000 0.00000 0.00002 0.00002 4.48516 R8 2.65984 -0.00001 0.00000 -0.00003 -0.00003 2.65981 R9 2.06078 0.00001 0.00000 0.00001 0.00001 2.06079 R10 5.05581 0.00000 0.00000 -0.00073 -0.00073 5.05508 R11 5.49805 0.00002 0.00000 0.00034 0.00034 5.49839 R12 5.30432 0.00000 0.00000 -0.00017 -0.00017 5.30415 R13 5.05625 -0.00001 0.00000 -0.00106 -0.00106 5.05519 R14 5.30489 0.00000 0.00000 -0.00052 -0.00052 5.30437 R15 4.62116 -0.00001 0.00000 -0.00101 -0.00101 4.62014 R16 4.48619 -0.00002 0.00000 -0.00192 -0.00192 4.48427 R17 5.30423 0.00000 0.00000 -0.00031 -0.00031 5.30392 R18 2.05964 -0.00002 0.00000 -0.00006 -0.00006 2.05958 R19 2.05715 0.00000 0.00000 -0.00011 -0.00011 2.05704 R20 5.05532 0.00002 0.00000 0.00055 0.00055 5.05587 R21 3.71824 0.00000 0.00000 -0.00079 -0.00079 3.71745 R22 4.62169 0.00000 0.00000 -0.00165 -0.00165 4.62005 R23 4.48517 0.00001 0.00000 0.00003 0.00003 4.48520 R24 4.62073 0.00000 0.00000 -0.00024 -0.00024 4.62049 R25 5.30430 0.00001 0.00000 0.00029 0.00029 5.30459 R26 4.48554 -0.00001 0.00000 -0.00102 -0.00102 4.48452 R27 2.65979 0.00000 0.00000 0.00015 0.00015 2.65994 R28 2.05954 0.00000 0.00000 0.00004 0.00004 2.05959 R29 2.05710 0.00000 0.00000 0.00007 0.00007 2.05717 R30 2.65965 0.00002 0.00000 0.00028 0.00028 2.65994 R31 2.06080 0.00000 0.00000 -0.00003 -0.00003 2.06077 R32 2.05953 0.00001 0.00000 0.00006 0.00006 2.05958 R33 2.05707 0.00001 0.00000 0.00009 0.00009 2.05716 A1 2.06375 0.00000 0.00000 0.00008 0.00008 2.06384 A2 2.05828 0.00003 0.00000 0.00089 0.00089 2.05917 A3 2.25885 0.00000 0.00000 -0.00018 -0.00018 2.25867 A4 1.96356 -0.00002 0.00000 -0.00027 -0.00027 1.96329 A5 2.32350 -0.00001 0.00000 -0.00035 -0.00035 2.32315 A6 1.54498 0.00000 0.00000 -0.00021 -0.00021 1.54476 A7 1.51530 0.00000 0.00000 -0.00026 -0.00026 1.51503 A8 1.45255 -0.00002 0.00000 -0.00085 -0.00085 1.45170 A9 2.17222 -0.00001 0.00000 -0.00081 -0.00081 2.17141 A10 0.86227 0.00000 0.00000 -0.00013 -0.00013 0.86214 A11 0.87023 0.00000 0.00000 -0.00007 -0.00007 0.87016 A12 0.77028 0.00000 0.00000 -0.00010 -0.00010 0.77018 A13 2.09350 0.00000 0.00000 0.00013 0.00013 2.09362 A14 2.05317 0.00000 0.00000 -0.00004 -0.00004 2.05313 A15 1.66009 0.00000 0.00000 0.00010 0.00010 1.66019 A16 1.84096 0.00000 0.00000 -0.00002 -0.00002 1.84094 A17 2.05314 0.00000 0.00000 -0.00003 -0.00003 2.05311 A18 1.66023 0.00000 0.00000 0.00011 0.00011 1.66035 A19 1.84101 0.00000 0.00000 0.00004 0.00004 1.84106 A20 1.89862 0.00000 0.00000 0.00004 0.00004 1.89866 A21 2.11828 0.00000 0.00000 0.00002 0.00002 2.11830 A22 1.50215 0.00000 0.00000 0.00001 0.00001 1.50216 A23 1.89878 0.00000 0.00000 0.00001 0.00001 1.89879 A24 1.50235 0.00000 0.00000 -0.00005 -0.00005 1.50231 A25 0.94588 0.00000 0.00000 0.00008 0.00008 0.94596 A26 1.04675 0.00000 0.00000 -0.00002 -0.00002 1.04673 A27 0.76870 0.00000 0.00000 -0.00003 -0.00003 0.76867 A28 0.76862 0.00000 0.00000 0.00000 0.00000 0.76862 A29 1.04679 0.00000 0.00000 0.00000 0.00000 1.04679 A30 0.96299 0.00000 0.00000 -0.00016 -0.00016 0.96283 A31 2.06396 -0.00001 0.00000 -0.00013 -0.00013 2.06383 A32 2.05871 0.00001 0.00000 0.00026 0.00026 2.05897 A33 2.25865 0.00000 0.00000 0.00007 0.00007 2.25873 A34 1.96351 0.00000 0.00000 -0.00012 -0.00012 1.96340 A35 2.32293 0.00000 0.00000 0.00024 0.00024 2.32318 A36 1.54482 0.00000 0.00000 0.00006 0.00006 1.54488 A37 1.51471 0.00000 0.00000 0.00034 0.00034 1.51505 A38 1.45191 -0.00001 0.00000 -0.00021 -0.00021 1.45170 A39 2.17161 0.00000 0.00000 -0.00016 -0.00016 2.17145 A40 0.86200 0.00000 0.00000 0.00018 0.00018 0.86219 A41 0.87015 0.00000 0.00000 -0.00008 -0.00008 0.87007 A42 0.77008 0.00000 0.00000 0.00015 0.00015 0.77023 A43 0.86204 0.00000 0.00000 0.00018 0.00018 0.86222 A44 0.86992 0.00001 0.00000 0.00045 0.00045 0.87037 A45 2.32271 0.00001 0.00000 0.00065 0.00065 2.32336 A46 0.77010 0.00000 0.00000 0.00015 0.00015 0.77025 A47 2.25830 0.00001 0.00000 0.00060 0.00060 2.25890 A48 1.54445 0.00001 0.00000 0.00042 0.00042 1.54488 A49 1.45200 0.00000 0.00000 0.00021 0.00021 1.45221 A50 1.51486 0.00000 0.00000 0.00017 0.00017 1.51503 A51 2.17150 0.00000 0.00000 0.00051 0.00051 2.17201 A52 2.06407 -0.00001 0.00000 -0.00034 -0.00034 2.06374 A53 2.05894 0.00001 0.00000 -0.00021 -0.00021 2.05872 A54 1.96362 0.00000 0.00000 -0.00032 -0.00032 1.96330 A55 0.94599 -0.00001 0.00000 -0.00007 -0.00007 0.94592 A56 1.04682 0.00000 0.00000 0.00003 0.00003 1.04685 A57 1.66062 -0.00001 0.00000 -0.00056 -0.00056 1.66006 A58 1.89846 0.00000 0.00000 0.00014 0.00014 1.89860 A59 0.76858 0.00001 0.00000 0.00018 0.00018 0.76877 A60 0.76867 0.00000 0.00000 -0.00001 -0.00001 0.76866 A61 2.11814 0.00000 0.00000 0.00008 0.00008 2.11822 A62 1.04667 0.00000 0.00000 0.00028 0.00028 1.04695 A63 0.96277 0.00001 0.00000 0.00044 0.00044 0.96321 A64 1.84119 0.00000 0.00000 -0.00020 -0.00020 1.84099 A65 1.50196 0.00000 0.00000 0.00014 0.00014 1.50210 A66 1.66044 -0.00001 0.00000 -0.00044 -0.00044 1.66000 A67 1.89871 0.00000 0.00000 0.00005 0.00005 1.89876 A68 1.84128 -0.00001 0.00000 -0.00036 -0.00036 1.84092 A69 1.50222 0.00000 0.00000 0.00010 0.00010 1.50232 A70 2.09388 -0.00001 0.00000 -0.00061 -0.00061 2.09327 A71 2.05299 0.00001 0.00000 0.00019 0.00019 2.05318 A72 2.05315 0.00000 0.00000 0.00010 0.00010 2.05325 A73 0.86208 -0.00001 0.00000 0.00009 0.00009 0.86216 A74 0.87001 0.00000 0.00000 0.00025 0.00025 0.87026 A75 2.32344 -0.00001 0.00000 -0.00044 -0.00044 2.32300 A76 0.77018 0.00000 0.00000 0.00004 0.00004 0.77022 A77 2.25843 0.00000 0.00000 0.00052 0.00052 2.25896 A78 1.54530 0.00000 0.00000 -0.00064 -0.00064 1.54467 A79 1.45165 0.00000 0.00000 0.00043 0.00043 1.45208 A80 1.51528 -0.00001 0.00000 -0.00054 -0.00054 1.51474 A81 2.17138 0.00000 0.00000 0.00051 0.00051 2.17188 A82 2.06378 0.00000 0.00000 0.00020 0.00020 2.06398 A83 2.05890 0.00001 0.00000 -0.00032 -0.00032 2.05858 A84 1.96351 0.00000 0.00000 -0.00014 -0.00014 1.96337 D1 3.09970 0.00000 0.00000 -0.00033 -0.00033 3.09937 D2 0.39519 0.00000 0.00000 -0.00046 -0.00046 0.39474 D3 2.39060 0.00000 0.00000 -0.00039 -0.00039 2.39020 D4 2.03094 0.00000 0.00000 -0.00053 -0.00053 2.03041 D5 -0.72352 0.00001 0.00000 0.00062 0.00062 -0.72290 D6 2.85516 0.00000 0.00000 0.00050 0.00050 2.85566 D7 -1.43262 0.00000 0.00000 0.00056 0.00056 -1.43206 D8 -1.79228 0.00000 0.00000 0.00042 0.00042 -1.79186 D9 1.11338 0.00001 0.00000 0.00009 0.00009 1.11347 D10 -1.59112 0.00000 0.00000 -0.00004 -0.00004 -1.59116 D11 0.40428 0.00000 0.00000 0.00002 0.00002 0.40430 D12 0.04463 0.00000 0.00000 -0.00012 -0.00012 0.04451 D13 -2.54847 0.00000 0.00000 0.00011 0.00011 -2.54836 D14 -3.00743 0.00000 0.00000 0.00019 0.00019 -3.00724 D15 -2.17381 0.00000 0.00000 0.00006 0.00006 -2.17375 D16 1.98876 0.00000 0.00000 0.00016 0.00016 1.98892 D17 -3.10465 0.00000 0.00000 0.00015 0.00015 -3.10450 D18 2.71958 0.00001 0.00000 0.00023 0.00023 2.71981 D19 -2.72999 0.00000 0.00000 0.00010 0.00010 -2.72989 D20 1.43259 0.00000 0.00000 0.00020 0.00020 1.43278 D21 -2.07342 0.00000 0.00000 0.00010 0.00010 -2.07331 D22 -2.53237 0.00001 0.00000 0.00019 0.00019 -2.53218 D23 -1.69876 0.00000 0.00000 0.00006 0.00006 -1.69870 D24 2.46382 0.00000 0.00000 0.00015 0.00015 2.46397 D25 -3.09900 -0.00001 0.00000 -0.00025 -0.00025 -3.09925 D26 0.72334 -0.00001 0.00000 -0.00024 -0.00024 0.72310 D27 -1.11288 -0.00001 0.00000 -0.00024 -0.00024 -1.11312 D28 -0.39448 0.00000 0.00000 -0.00013 -0.00013 -0.39462 D29 -2.85533 0.00000 0.00000 -0.00011 -0.00011 -2.85545 D30 1.59164 0.00000 0.00000 -0.00012 -0.00012 1.59152 D31 -2.38977 0.00000 0.00000 -0.00024 -0.00024 -2.39001 D32 1.43256 -0.00001 0.00000 -0.00022 -0.00022 1.43234 D33 -0.40365 -0.00001 0.00000 -0.00022 -0.00022 -0.40388 D34 -2.03001 0.00000 0.00000 -0.00016 -0.00016 -2.03017 D35 1.79232 -0.00001 0.00000 -0.00014 -0.00014 1.79218 D36 -0.04389 -0.00001 0.00000 -0.00014 -0.00014 -0.04404 D37 -2.72989 0.00000 0.00000 -0.00016 -0.00016 -2.73004 D38 -1.69864 0.00000 0.00000 -0.00025 -0.00025 -1.69889 D39 -2.17375 0.00001 0.00000 -0.00018 -0.00018 -2.17393 D40 1.43282 0.00000 0.00000 -0.00019 -0.00019 1.43263 D41 2.46406 -0.00001 0.00000 -0.00028 -0.00028 2.46378 D42 1.98896 0.00000 0.00000 -0.00021 -0.00021 1.98875 D43 -3.10446 0.00000 0.00000 -0.00018 -0.00018 -3.10464 D44 -2.07322 -0.00001 0.00000 -0.00028 -0.00028 -2.07349 D45 -2.54833 0.00000 0.00000 -0.00020 -0.00020 -2.54853 D46 2.71983 0.00000 0.00000 -0.00029 -0.00029 2.71955 D47 -2.53211 -0.00001 0.00000 -0.00038 -0.00038 -2.53249 D48 -3.00721 0.00000 0.00000 -0.00031 -0.00031 -3.00752 D49 2.41278 -0.00001 0.00000 -0.00045 -0.00045 2.41234 D50 -2.41258 0.00000 0.00000 0.00014 0.00014 -2.41244 D51 3.14128 0.00000 0.00000 0.00010 0.00010 3.14138 D52 1.68390 -0.00001 0.00000 -0.00037 -0.00037 1.68353 D53 -3.14147 0.00000 0.00000 0.00022 0.00022 -3.14125 D54 2.41240 0.00000 0.00000 0.00017 0.00017 2.41257 D55 -3.14116 -0.00001 0.00000 -0.00061 -0.00061 3.14142 D56 -1.68334 0.00000 0.00000 -0.00002 -0.00002 -1.68336 D57 -2.41266 0.00000 0.00000 -0.00007 -0.00007 -2.41273 D58 -0.88771 0.00000 0.00000 0.00014 0.00014 -0.88757 D59 2.73014 -0.00001 0.00000 0.00002 0.00002 2.73016 D60 1.69885 0.00000 0.00000 0.00012 0.00012 1.69897 D61 2.17326 0.00000 0.00000 0.00055 0.00055 2.17381 D62 -1.43255 0.00000 0.00000 0.00002 0.00002 -1.43253 D63 -2.46384 0.00000 0.00000 0.00013 0.00013 -2.46371 D64 -1.98943 0.00000 0.00000 0.00055 0.00055 -1.98888 D65 3.10505 0.00000 0.00000 -0.00004 -0.00004 3.10501 D66 2.07376 0.00000 0.00000 0.00006 0.00006 2.07382 D67 2.54816 0.00000 0.00000 0.00049 0.00049 2.54865 D68 -2.71921 0.00000 0.00000 0.00002 0.00002 -2.71919 D69 2.53269 0.00000 0.00000 0.00012 0.00012 2.53281 D70 3.00710 0.00000 0.00000 0.00055 0.00055 3.00764 D71 -2.02836 0.00001 0.00000 0.00034 0.00034 -2.02802 D72 2.54838 0.00000 0.00000 -0.00014 -0.00014 2.54824 D73 3.00744 0.00000 0.00000 -0.00030 -0.00030 3.00714 D74 2.17341 0.00000 0.00000 -0.00004 -0.00004 2.17337 D75 -1.98934 0.00000 0.00000 -0.00001 -0.00001 -1.98935 D76 3.10496 0.00000 0.00000 -0.00011 -0.00011 3.10486 D77 -2.71917 0.00000 0.00000 -0.00027 -0.00027 -2.71943 D78 2.72999 0.00000 0.00000 -0.00001 -0.00001 2.72998 D79 -1.43276 0.00000 0.00000 0.00002 0.00002 -1.43274 D80 2.07385 0.00000 0.00000 -0.00027 -0.00027 2.07358 D81 2.53290 0.00000 0.00000 -0.00043 -0.00043 2.53247 D82 1.69888 0.00000 0.00000 -0.00017 -0.00017 1.69871 D83 -2.46387 0.00000 0.00000 -0.00014 -0.00014 -2.46401 D84 -2.02784 0.00000 0.00000 -0.00008 -0.00008 -2.02793 D85 -0.88811 0.00000 0.00000 0.00015 0.00015 -0.88796 D86 0.40435 0.00001 0.00000 0.00000 0.00000 0.40435 D87 0.04459 0.00001 0.00000 0.00012 0.00012 0.04471 D88 1.11389 0.00000 0.00000 -0.00061 -0.00061 1.11328 D89 -1.59112 0.00001 0.00000 0.00014 0.00014 -1.59098 D90 2.38968 0.00001 0.00000 0.00086 0.00086 2.39055 D91 2.02992 0.00001 0.00000 0.00099 0.00099 2.03090 D92 3.09922 0.00000 0.00000 0.00026 0.00026 3.09948 D93 0.39421 0.00001 0.00000 0.00101 0.00101 0.39521 D94 -1.43195 0.00000 0.00000 -0.00057 -0.00057 -1.43252 D95 -1.79171 0.00000 0.00000 -0.00045 -0.00045 -1.79216 D96 -0.72241 -0.00001 0.00000 -0.00118 -0.00118 -0.72359 D97 2.85576 0.00000 0.00000 -0.00043 -0.00043 2.85534 D98 -0.40371 0.00000 0.00000 -0.00017 -0.00017 -0.40387 D99 -2.39019 0.00001 0.00000 0.00013 0.00013 -2.39006 D100 1.43214 0.00001 0.00000 0.00057 0.00057 1.43271 D101 -0.04378 -0.00001 0.00000 -0.00039 -0.00039 -0.04417 D102 -2.03026 0.00000 0.00000 -0.00009 -0.00009 -2.03035 D103 1.79208 0.00000 0.00000 0.00035 0.00035 1.79242 D104 -1.11334 0.00000 0.00000 0.00043 0.00043 -1.11292 D105 -3.09983 0.00001 0.00000 0.00072 0.00072 -3.09910 D106 0.72251 0.00001 0.00000 0.00116 0.00116 0.72367 D107 1.59163 0.00000 0.00000 -0.00030 -0.00030 1.59133 D108 -0.39485 0.00001 0.00000 0.00000 0.00000 -0.39485 D109 -2.85570 0.00000 0.00000 0.00043 0.00043 -2.85527 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001476 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.862032D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9674 -DE/DX = 0.0 ! ! R5 R(1,10) 2.675 -DE/DX = 0.0 ! ! R6 R(1,11) 2.4448 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3734 -DE/DX = 0.0 ! ! R8 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R9 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R10 R(2,9) 2.6754 -DE/DX = 0.0 ! ! R11 R(2,10) 2.9094 -DE/DX = 0.0 ! ! R12 R(2,12) 2.8069 -DE/DX = 0.0 ! ! R13 R(2,13) 2.6757 -DE/DX = 0.0 ! ! R14 R(2,16) 2.8072 -DE/DX = 0.0 ! ! R15 R(3,9) 2.4454 -DE/DX = 0.0 ! ! R16 R(4,9) 2.374 -DE/DX = 0.0 ! ! R17 R(4,10) 2.8069 -DE/DX = 0.0 ! ! R18 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R19 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R20 R(5,10) 2.6752 -DE/DX = 0.0 ! ! R21 R(5,13) 1.9676 -DE/DX = 0.0 ! ! R22 R(5,15) 2.4457 -DE/DX = 0.0 ! ! R23 R(5,16) 2.3734 -DE/DX = 0.0 ! ! R24 R(7,13) 2.4452 -DE/DX = 0.0 ! ! R25 R(8,10) 2.8069 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3736 -DE/DX = 0.0 ! ! R27 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R28 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R29 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R30 R(10,13) 1.4074 -DE/DX = 0.0 ! ! R31 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R32 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2443 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9307 -DE/DX = 0.0 ! ! A3 A(2,1,11) 129.4224 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.5037 -DE/DX = 0.0 ! ! A5 A(3,1,10) 133.1269 -DE/DX = 0.0 ! ! A6 A(3,1,11) 88.5206 -DE/DX = 0.0 ! ! A7 A(3,1,12) 86.82 -DE/DX = 0.0 ! ! A8 A(4,1,11) 83.2251 -DE/DX = 0.0 ! ! A9 A(4,1,12) 124.459 -DE/DX = 0.0 ! ! A10 A(10,1,11) 49.4044 -DE/DX = 0.0 ! ! A11 A(10,1,12) 49.8606 -DE/DX = 0.0 ! ! A12 A(11,1,12) 44.1339 -DE/DX = 0.0 ! ! A13 A(1,2,5) 119.9485 -DE/DX = 0.0 ! ! A14 A(1,2,6) 117.6381 -DE/DX = 0.0 ! ! A15 A(1,2,13) 95.1163 -DE/DX = 0.0 ! ! A16 A(1,2,16) 105.4792 -DE/DX = 0.0 ! ! A17 A(5,2,6) 117.6365 -DE/DX = 0.0 ! ! A18 A(5,2,9) 95.1244 -DE/DX = 0.0 ! ! A19 A(5,2,12) 105.4824 -DE/DX = 0.0 ! ! A20 A(6,2,9) 108.7827 -DE/DX = 0.0 ! ! A21 A(6,2,10) 121.3686 -DE/DX = 0.0 ! ! A22 A(6,2,12) 86.0666 -DE/DX = 0.0 ! ! A23 A(6,2,13) 108.7919 -DE/DX = 0.0 ! ! A24 A(6,2,16) 86.0784 -DE/DX = 0.0 ! ! A25 A(9,2,13) 54.1948 -DE/DX = 0.0 ! ! A26 A(9,2,16) 59.9744 -DE/DX = 0.0 ! ! A27 A(10,2,12) 44.0433 -DE/DX = 0.0 ! ! A28 A(10,2,16) 44.0389 -DE/DX = 0.0 ! ! A29 A(12,2,13) 59.9766 -DE/DX = 0.0 ! ! A30 A(12,2,16) 55.1754 -DE/DX = 0.0 ! ! A31 A(2,5,7) 118.2562 -DE/DX = 0.0 ! ! A32 A(2,5,8) 117.9554 -DE/DX = 0.0 ! ! A33 A(2,5,15) 129.4114 -DE/DX = 0.0 ! ! A34 A(7,5,8) 112.5011 -DE/DX = 0.0 ! ! A35 A(7,5,10) 133.0944 -DE/DX = 0.0 ! ! A36 A(7,5,15) 88.5116 -DE/DX = 0.0 ! ! A37 A(7,5,16) 86.7864 -DE/DX = 0.0 ! ! A38 A(8,5,15) 83.1883 -DE/DX = 0.0 ! ! A39 A(8,5,16) 124.424 -DE/DX = 0.0 ! ! A40 A(10,5,15) 49.3892 -DE/DX = 0.0 ! ! A41 A(10,5,16) 49.8559 -DE/DX = 0.0 ! ! A42 A(15,5,16) 44.1223 -DE/DX = 0.0 ! ! A43 A(2,9,3) 49.3911 -DE/DX = 0.0 ! ! A44 A(2,9,4) 49.8426 -DE/DX = 0.0 ! ! A45 A(2,9,11) 133.0816 -DE/DX = 0.0 ! ! A46 A(3,9,4) 44.1235 -DE/DX = 0.0 ! ! A47 A(3,9,10) 129.3913 -DE/DX = 0.0 ! ! A48 A(3,9,11) 88.4907 -DE/DX = 0.0 ! ! A49 A(3,9,12) 83.1934 -DE/DX = 0.0 ! ! A50 A(4,9,11) 86.7953 -DE/DX = 0.0 ! ! A51 A(4,9,12) 124.4177 -DE/DX = 0.0 ! ! A52 A(10,9,11) 118.2626 -DE/DX = 0.0 ! ! A53 A(10,9,12) 117.9684 -DE/DX = 0.0 ! ! A54 A(11,9,12) 112.5071 -DE/DX = 0.0 ! ! A55 A(1,10,5) 54.2012 -DE/DX = 0.0 ! ! A56 A(1,10,8) 59.9784 -DE/DX = 0.0 ! ! A57 A(1,10,13) 95.1465 -DE/DX = 0.0 ! ! A58 A(1,10,14) 108.7735 -DE/DX = 0.0 ! ! A59 A(2,10,4) 44.0366 -DE/DX = 0.0 ! ! A60 A(2,10,8) 44.0413 -DE/DX = 0.0 ! ! A61 A(2,10,14) 121.3602 -DE/DX = 0.0 ! ! A62 A(4,10,5) 59.9695 -DE/DX = 0.0 ! ! A63 A(4,10,8) 55.1627 -DE/DX = 0.0 ! ! A64 A(4,10,13) 105.4924 -DE/DX = 0.0 ! ! A65 A(4,10,14) 86.056 -DE/DX = 0.0 ! ! A66 A(5,10,9) 95.1361 -DE/DX = 0.0 ! ! A67 A(5,10,14) 108.7881 -DE/DX = 0.0 ! ! A68 A(8,10,9) 105.4976 -DE/DX = 0.0 ! ! A69 A(8,10,14) 86.0707 -DE/DX = 0.0 ! ! A70 A(9,10,13) 119.9704 -DE/DX = 0.0 ! ! A71 A(9,10,14) 117.6278 -DE/DX = 0.0 ! ! A72 A(13,10,14) 117.6367 -DE/DX = 0.0 ! ! A73 A(2,13,7) 49.3934 -DE/DX = 0.0 ! ! A74 A(2,13,8) 49.8479 -DE/DX = 0.0 ! ! A75 A(2,13,15) 133.1234 -DE/DX = 0.0 ! ! A76 A(7,13,8) 44.1282 -DE/DX = 0.0 ! ! A77 A(7,13,10) 129.3988 -DE/DX = 0.0 ! ! A78 A(7,13,15) 88.5395 -DE/DX = 0.0 ! ! A79 A(7,13,16) 83.1737 -DE/DX = 0.0 ! ! A80 A(8,13,15) 86.8194 -DE/DX = 0.0 ! ! A81 A(8,13,16) 124.4108 -DE/DX = 0.0 ! ! A82 A(10,13,15) 118.2458 -DE/DX = 0.0 ! ! A83 A(10,13,16) 117.9663 -DE/DX = 0.0 ! ! A84 A(15,13,16) 112.5008 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 177.5997 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 22.6429 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 136.9711 -DE/DX = 0.0 ! ! D4 D(3,1,2,16) 116.3644 -DE/DX = 0.0 ! ! D5 D(4,1,2,5) -41.4546 -DE/DX = 0.0 ! ! D6 D(4,1,2,6) 163.5887 -DE/DX = 0.0 ! ! D7 D(4,1,2,13) -82.0832 -DE/DX = 0.0 ! ! D8 D(4,1,2,16) -102.6899 -DE/DX = 0.0 ! ! D9 D(11,1,2,5) 63.7921 -DE/DX = 0.0 ! ! D10 D(11,1,2,6) -91.1646 -DE/DX = 0.0 ! ! D11 D(11,1,2,13) 23.1635 -DE/DX = 0.0 ! ! D12 D(11,1,2,16) 2.5569 -DE/DX = 0.0 ! ! D13 D(3,1,10,5) -146.0167 -DE/DX = 0.0 ! ! D14 D(3,1,10,8) -172.313 -DE/DX = 0.0 ! ! D15 D(3,1,10,13) -124.5504 -DE/DX = 0.0 ! ! D16 D(3,1,10,14) 113.9477 -DE/DX = 0.0 ! ! D17 D(11,1,10,5) -177.8832 -DE/DX = 0.0 ! ! D18 D(11,1,10,8) 155.8204 -DE/DX = 0.0 ! ! D19 D(11,1,10,13) -156.4169 -DE/DX = 0.0 ! ! D20 D(11,1,10,14) 82.0812 -DE/DX = 0.0 ! ! D21 D(12,1,10,5) -118.798 -DE/DX = 0.0 ! ! D22 D(12,1,10,8) -145.0943 -DE/DX = 0.0 ! ! D23 D(12,1,10,13) -97.3316 -DE/DX = 0.0 ! ! D24 D(12,1,10,14) 141.1665 -DE/DX = 0.0 ! ! D25 D(1,2,5,7) -177.5594 -DE/DX = 0.0 ! ! D26 D(1,2,5,8) 41.4443 -DE/DX = 0.0 ! ! D27 D(1,2,5,15) -63.7631 -DE/DX = 0.0 ! ! D28 D(6,2,5,7) -22.6023 -DE/DX = 0.0 ! ! D29 D(6,2,5,8) -163.5985 -DE/DX = 0.0 ! ! D30 D(6,2,5,15) 91.194 -DE/DX = 0.0 ! ! D31 D(9,2,5,7) -136.9239 -DE/DX = 0.0 ! ! D32 D(9,2,5,8) 82.0799 -DE/DX = 0.0 ! ! D33 D(9,2,5,15) -23.1276 -DE/DX = 0.0 ! ! D34 D(12,2,5,7) -116.3112 -DE/DX = 0.0 ! ! D35 D(12,2,5,8) 102.6926 -DE/DX = 0.0 ! ! D36 D(12,2,5,15) -2.5149 -DE/DX = 0.0 ! ! D37 D(5,2,9,3) -156.411 -DE/DX = 0.0 ! ! D38 D(5,2,9,4) -97.3251 -DE/DX = 0.0 ! ! D39 D(5,2,9,11) -124.5467 -DE/DX = 0.0 ! ! D40 D(6,2,9,3) 82.0945 -DE/DX = 0.0 ! ! D41 D(6,2,9,4) 141.1804 -DE/DX = 0.0 ! ! D42 D(6,2,9,11) 113.9589 -DE/DX = 0.0 ! ! D43 D(13,2,9,3) -177.8726 -DE/DX = 0.0 ! ! D44 D(13,2,9,4) -118.7867 -DE/DX = 0.0 ! ! D45 D(13,2,9,11) -146.0083 -DE/DX = 0.0 ! ! D46 D(16,2,9,3) 155.835 -DE/DX = 0.0 ! ! D47 D(16,2,9,4) -145.0791 -DE/DX = 0.0 ! ! D48 D(16,2,9,11) -172.3007 -DE/DX = 0.0 ! ! D49 D(6,2,10,4) 138.2423 -DE/DX = 0.0 ! ! D50 D(6,2,10,8) -138.2309 -DE/DX = 0.0 ! ! D51 D(6,2,10,14) 179.9823 -DE/DX = 0.0 ! ! D52 D(12,2,10,4) 96.4803 -DE/DX = 0.0 ! ! D53 D(12,2,10,8) -179.9929 -DE/DX = 0.0 ! ! D54 D(12,2,10,14) 138.2203 -DE/DX = 0.0 ! ! D55 D(16,2,10,4) 180.0249 -DE/DX = 0.0 ! ! D56 D(16,2,10,8) -96.4483 -DE/DX = 0.0 ! ! D57 D(16,2,10,14) -138.2351 -DE/DX = 0.0 ! ! D58 D(9,2,12,1) -50.8618 -DE/DX = 0.0 ! ! D59 D(1,2,13,7) 156.4256 -DE/DX = 0.0 ! ! D60 D(1,2,13,8) 97.3369 -DE/DX = 0.0 ! ! D61 D(1,2,13,15) 124.5186 -DE/DX = 0.0 ! ! D62 D(6,2,13,7) -82.0788 -DE/DX = 0.0 ! ! D63 D(6,2,13,8) -141.1676 -DE/DX = 0.0 ! ! D64 D(6,2,13,15) -113.9859 -DE/DX = 0.0 ! ! D65 D(9,2,13,7) 177.9061 -DE/DX = 0.0 ! ! D66 D(9,2,13,8) 118.8174 -DE/DX = 0.0 ! ! D67 D(9,2,13,15) 145.9991 -DE/DX = 0.0 ! ! D68 D(12,2,13,7) -155.799 -DE/DX = 0.0 ! ! D69 D(12,2,13,8) 145.1123 -DE/DX = 0.0 ! ! D70 D(12,2,13,15) 172.294 -DE/DX = 0.0 ! ! D71 D(1,4,9,10) -116.2164 -DE/DX = 0.0 ! ! D72 D(7,5,10,1) 146.0116 -DE/DX = 0.0 ! ! D73 D(7,5,10,4) 172.3135 -DE/DX = 0.0 ! ! D74 D(7,5,10,9) 124.5273 -DE/DX = 0.0 ! ! D75 D(7,5,10,14) -113.9808 -DE/DX = 0.0 ! ! D76 D(15,5,10,1) 177.9014 -DE/DX = 0.0 ! ! D77 D(15,5,10,4) -155.7968 -DE/DX = 0.0 ! ! D78 D(15,5,10,9) 156.4171 -DE/DX = 0.0 ! ! D79 D(15,5,10,14) -82.0911 -DE/DX = 0.0 ! ! D80 D(16,5,10,1) 118.8228 -DE/DX = 0.0 ! ! D81 D(16,5,10,4) 145.1247 -DE/DX = 0.0 ! ! D82 D(16,5,10,9) 97.3385 -DE/DX = 0.0 ! ! D83 D(16,5,10,14) -141.1696 -DE/DX = 0.0 ! ! D84 D(13,5,16,2) -116.1867 -DE/DX = 0.0 ! ! D85 D(5,8,10,13) -50.885 -DE/DX = 0.0 ! ! D86 D(3,9,10,5) 23.1678 -DE/DX = 0.0 ! ! D87 D(3,9,10,8) 2.5547 -DE/DX = 0.0 ! ! D88 D(3,9,10,13) 63.8213 -DE/DX = 0.0 ! ! D89 D(3,9,10,14) -91.1645 -DE/DX = 0.0 ! ! D90 D(11,9,10,5) 136.9188 -DE/DX = 0.0 ! ! D91 D(11,9,10,8) 116.3057 -DE/DX = 0.0 ! ! D92 D(11,9,10,13) 177.5723 -DE/DX = 0.0 ! ! D93 D(11,9,10,14) 22.5864 -DE/DX = 0.0 ! ! D94 D(12,9,10,5) -82.0446 -DE/DX = 0.0 ! ! D95 D(12,9,10,8) -102.6577 -DE/DX = 0.0 ! ! D96 D(12,9,10,13) -41.3911 -DE/DX = 0.0 ! ! D97 D(12,9,10,14) 163.6231 -DE/DX = 0.0 ! ! D98 D(1,10,13,7) -23.1307 -DE/DX = 0.0 ! ! D99 D(1,10,13,15) -136.9478 -DE/DX = 0.0 ! ! D100 D(1,10,13,16) 82.0558 -DE/DX = 0.0 ! ! D101 D(4,10,13,7) -2.5081 -DE/DX = 0.0 ! ! D102 D(4,10,13,15) -116.3253 -DE/DX = 0.0 ! ! D103 D(4,10,13,16) 102.6783 -DE/DX = 0.0 ! ! D104 D(9,10,13,7) -63.7898 -DE/DX = 0.0 ! ! D105 D(9,10,13,15) -177.6069 -DE/DX = 0.0 ! ! D106 D(9,10,13,16) 41.3967 -DE/DX = 0.0 ! ! D107 D(14,10,13,7) 91.1939 -DE/DX = 0.0 ! ! D108 D(14,10,13,15) -22.6233 -DE/DX = 0.0 ! ! D109 D(14,10,13,16) -163.6197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.979886 2.573429 0.608786 2 6 0 2.841927 2.015825 -0.354104 3 1 0 1.949835 2.119031 1.598970 4 1 0 1.889026 3.657654 0.644966 5 6 0 2.872115 2.542297 -1.659114 6 1 0 3.144809 0.976741 -0.220702 7 1 0 3.519885 2.063959 -2.393618 8 1 0 2.840240 3.624374 -1.773723 9 6 0 0.184368 2.178886 -0.092059 10 6 0 0.214847 2.705628 -1.396925 11 1 0 -0.463276 2.657148 0.642534 12 1 0 0.216583 1.096848 0.022580 13 6 0 1.076381 2.148214 -2.360202 14 1 0 -0.088003 3.744776 -1.530004 15 1 0 1.106323 2.602993 -3.350185 16 1 0 1.167974 1.064141 -2.396823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407549 0.000000 3 H 1.089883 2.149646 0.000000 4 H 1.088626 2.145172 1.811403 0.000000 5 C 2.437296 1.407529 3.412457 2.742129 0.000000 6 H 2.143481 1.090517 2.458454 3.084423 2.143445 7 H 3.412564 2.149782 4.290554 3.799021 1.089913 8 H 2.742452 2.145402 3.799202 2.599225 1.088596 9 C 1.967417 2.675421 2.445411 2.373988 3.132365 10 C 2.675017 2.909443 3.511362 2.806875 2.675162 11 H 2.444829 3.511261 2.650933 2.556236 4.054085 12 H 2.373430 2.806928 2.556174 3.121243 3.459662 13 C 3.132414 2.675651 4.054481 3.459745 1.967608 14 H 3.197286 3.599515 4.072629 2.940532 3.197643 15 H 4.054311 3.511921 5.043794 4.205492 2.445695 16 H 3.459889 2.807227 4.206002 4.061860 2.373447 6 7 8 9 10 6 H 0.000000 7 H 2.458513 0.000000 8 H 3.084573 1.811376 0.000000 9 C 3.197798 4.054141 3.459925 0.000000 10 C 3.599615 3.511185 2.806913 1.407502 0.000000 11 H 4.072742 5.043379 4.205596 1.089864 2.149789 12 H 2.940769 4.205368 4.061855 1.088571 2.145500 13 C 3.198156 2.445184 2.373647 2.437438 1.407429 14 H 4.452792 4.072816 2.940833 2.143334 1.090530 15 H 4.073547 2.651577 2.556349 3.412514 2.149532 16 H 2.941261 2.555608 3.120820 2.742640 2.145397 11 12 13 14 15 11 H 0.000000 12 H 1.811377 0.000000 13 C 3.412621 2.742676 0.000000 14 H 2.458391 3.084609 2.143368 0.000000 15 H 4.290498 3.799427 1.089856 2.458279 0.000000 16 H 3.799518 2.599946 1.088553 3.084584 1.811289 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 -0.952748 -1.216649 -0.254253 2 6 0 -1.431397 0.002956 0.260194 3 1 0 -1.316347 -2.142500 0.191212 4 1 0 -0.817258 -1.297623 -1.331376 5 6 0 -0.947760 1.220643 -0.254073 6 1 0 -1.823352 0.003702 1.277838 7 1 0 -1.306933 2.148043 0.191834 8 1 0 -0.811630 1.301596 -1.331086 9 6 0 0.947790 -1.220692 0.254343 10 6 0 1.431120 -0.003035 -0.260213 11 1 0 1.306809 -2.148127 -0.191497 12 1 0 0.811336 -1.301549 1.331297 13 6 0 0.953095 1.216740 0.254078 14 1 0 1.822930 -0.004070 -1.277925 15 1 0 1.316744 2.142360 -0.191762 16 1 0 0.817096 1.298391 1.331011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145943 4.0712080 2.4593076 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18657 -10.18655 -10.18655 -10.18653 -10.16938 Alpha occ. eigenvalues -- -10.16934 -0.80656 -0.74815 -0.69943 -0.62958 Alpha occ. eigenvalues -- -0.55616 -0.54152 -0.46975 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36423 -0.35735 -0.34741 Alpha occ. eigenvalues -- -0.33446 -0.26416 -0.19346 Alpha virt. eigenvalues -- -0.01122 0.06355 0.10946 0.11178 0.13037 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18921 0.19151 Alpha virt. eigenvalues -- 0.19791 0.19917 0.22332 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35232 0.35281 0.50257 0.51130 0.51634 Alpha virt. eigenvalues -- 0.52405 0.57505 0.57624 0.60942 0.62534 Alpha virt. eigenvalues -- 0.63429 0.64909 0.66893 0.74334 0.74748 Alpha virt. eigenvalues -- 0.79552 0.80638 0.81029 0.83902 0.85957 Alpha virt. eigenvalues -- 0.86126 0.87830 0.90602 0.93793 0.94168 Alpha virt. eigenvalues -- 0.94241 0.96053 0.97653 1.04811 1.16479 Alpha virt. eigenvalues -- 1.17996 1.22316 1.24487 1.37523 1.39586 Alpha virt. eigenvalues -- 1.40560 1.52926 1.56361 1.58511 1.71491 Alpha virt. eigenvalues -- 1.73393 1.74579 1.80040 1.80942 1.89207 Alpha virt. eigenvalues -- 1.95332 2.01553 2.04013 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09167 2.24246 2.24536 2.26418 2.27456 Alpha virt. eigenvalues -- 2.28711 2.29590 2.30998 2.47292 2.51651 Alpha virt. eigenvalues -- 2.58635 2.59396 2.76194 2.79157 2.81318 Alpha virt. eigenvalues -- 2.84717 4.14466 4.25296 4.26651 4.42187 Alpha virt. eigenvalues -- 4.42276 4.50735 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092180 0.552802 0.359562 0.375388 -0.047605 -0.053284 2 C 0.552802 4.831747 -0.028100 -0.033117 0.552905 0.377858 3 H 0.359562 -0.028100 0.577358 -0.041704 0.005478 -0.007269 4 H 0.375388 -0.033117 -0.041704 0.575669 -0.008056 0.005622 5 C -0.047605 0.552905 0.005478 -0.008056 5.092142 -0.053269 6 H -0.053284 0.377858 -0.007269 0.005622 -0.053269 0.616957 7 H 0.005477 -0.028097 -0.000204 -0.000122 0.359561 -0.007270 8 H -0.008055 -0.033097 -0.000122 0.004816 0.375398 0.005620 9 C 0.148815 -0.040071 -0.009396 -0.023413 -0.021659 -0.001122 10 C -0.040082 -0.055298 0.002173 -0.007669 -0.040086 -0.000548 11 H -0.009397 0.002173 -0.000790 -0.002090 0.000565 -0.000048 12 H -0.023415 -0.007660 -0.002089 0.002412 -0.000150 0.001525 13 C -0.021646 -0.040057 0.000564 -0.000151 0.148711 -0.001121 14 H -0.001121 -0.000545 -0.000048 0.001526 -0.001120 0.000027 15 H 0.000564 0.002171 -0.000002 -0.000044 -0.009368 -0.000048 16 H -0.000149 -0.007659 -0.000044 0.000066 -0.023415 0.001523 7 8 9 10 11 12 1 C 0.005477 -0.008055 0.148815 -0.040082 -0.009397 -0.023415 2 C -0.028097 -0.033097 -0.040071 -0.055298 0.002173 -0.007660 3 H -0.000204 -0.000122 -0.009396 0.002173 -0.000790 -0.002089 4 H -0.000122 0.004816 -0.023413 -0.007669 -0.002090 0.002412 5 C 0.359561 0.375398 -0.021659 -0.040086 0.000565 -0.000150 6 H -0.007270 0.005620 -0.001122 -0.000548 -0.000048 0.001525 7 H 0.577368 -0.041716 0.000565 0.002174 -0.000002 -0.000044 8 H -0.041716 0.575641 -0.000151 -0.007671 -0.000044 0.000066 9 C 0.000565 -0.000151 5.092035 0.552858 0.359575 0.375396 10 C 0.002174 -0.007671 0.552858 4.831544 -0.028085 -0.033090 11 H -0.000002 -0.000044 0.359575 -0.028085 0.577303 -0.041713 12 H -0.000044 0.000066 0.375396 -0.033090 -0.041713 0.575598 13 C -0.009391 -0.023418 -0.047585 0.552936 0.005476 -0.008053 14 H -0.000048 0.001524 -0.053275 0.377857 -0.007270 0.005620 15 H -0.000787 -0.002090 0.005477 -0.028095 -0.000204 -0.000122 16 H -0.002093 0.002412 -0.008053 -0.033092 -0.000122 0.004809 13 14 15 16 1 C -0.021646 -0.001121 0.000564 -0.000149 2 C -0.040057 -0.000545 0.002171 -0.007659 3 H 0.000564 -0.000048 -0.000002 -0.000044 4 H -0.000151 0.001526 -0.000044 0.000066 5 C 0.148711 -0.001120 -0.009368 -0.023415 6 H -0.001121 0.000027 -0.000048 0.001523 7 H -0.009391 -0.000048 -0.000787 -0.002093 8 H -0.023418 0.001524 -0.002090 0.002412 9 C -0.047585 -0.053275 0.005477 -0.008053 10 C 0.552936 0.377857 -0.028095 -0.033092 11 H 0.005476 -0.007270 -0.000204 -0.000122 12 H -0.008053 0.005620 -0.000122 0.004809 13 C 5.092078 -0.053276 0.359578 0.375400 14 H -0.053276 0.616932 -0.007272 0.005620 15 H 0.359578 -0.007272 0.577319 -0.041722 16 H 0.375400 0.005620 -0.041722 0.575603 Mulliken atomic charges: 1 1 C -0.330032 2 C -0.045954 3 H 0.144633 4 H 0.150868 5 C -0.330032 6 H 0.114847 7 H 0.144630 8 H 0.150887 9 C -0.329995 10 C -0.045826 11 H 0.144673 12 H 0.150911 13 C -0.330045 14 H 0.114872 15 H 0.144646 16 H 0.150917 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034531 2 C 0.068893 5 C -0.034515 9 C -0.034411 10 C 0.069046 13 C -0.034482 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0537 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0003 Z= 0.0000 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3965 YY= -35.5128 ZZ= -36.3849 XY= 0.0161 XZ= -1.6701 YZ= 0.0038 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2985 YY= 2.5853 ZZ= 1.7132 XY= 0.0161 XZ= -1.6701 YZ= 0.0038 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0048 YYY= -0.0013 ZZZ= -0.0002 XYY= 0.0032 XXY= -0.0006 XXZ= -0.0009 XZZ= 0.0003 YZZ= 0.0006 YYZ= 0.0020 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9872 YYYY= -319.8268 ZZZZ= -91.2960 XXXY= 0.1127 XXXZ= -10.2037 YYYX= 0.0284 YYYZ= 0.0232 ZZZX= -1.4122 ZZZY= 0.0025 XXYY= -111.3999 XXZZ= -73.1084 YYZZ= -70.6315 XXYZ= 0.0084 YYXZ= -3.3185 ZZXY= 0.0026 N-N= 2.306292032349D+02 E-N=-1.003393720805D+03 KE= 2.321957786579D+02 1|1|UNPC-CHWS-LAP68|FTS|RB3LYP|6-31G(d)|C6H10|WX610|28-Oct-2012|0||# o pt=(calcfc,ts,noeigen) b3lyp/6-31g(d) geom=connectivity||Chair TS Gues s 6-31G g||0,1|C,1.9798856435,2.5734294222,0.6087858903|C,2.8419274,2. 0158245911,-0.354103688|H,1.9498348042,2.1190309309,1.5989697521|H,1.8 890260489,3.6576536487,0.6449661022|C,2.8721145092,2.5422965245,-1.659 1142853|H,3.1448093237,0.9767410619,-0.2207024928|H,3.5198852548,2.063 9585646,-2.3936181949|H,2.8402398649,3.6243736896,-1.773722748|C,0.184 368187,2.1788861737,-0.0920589153|C,0.2148466288,2.7056280822,-1.39692 48814|H,-0.4632761847,2.6571477486,0.6425337781|H,0.2165829958,1.09684 76477,0.0225795155|C,1.0763814924,2.1482144541,-2.3602021641|H,-0.0880 028914,3.7447756037,-1.530004188|H,1.1063225234,2.6029932479,-3.350184 6007|H,1.1679742597,1.0641405287,-2.3968225696||Version=EM64W-G09RevC. 01|State=1-A|HF=-234.5569828|RMSD=6.724e-009|RMSF=3.229e-005|Dipole=-0 .0004488,0.0000383,-0.0000469|Quadrupole=-2.633312,1.4055068,1.2278052 ,-0.9025201,-1.778368,-0.3478304|PG=C01 [X(C6H10)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 19 minutes 36.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 23:36:29 2012.