Entering Link 1 = C:\G09W\l1.exe PID= 3584. 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 05-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\BUTADIENE_TS_OPTnew.chk ---------------------- # opt=calcall freq am1 ---------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- butadiene_TS_optnew ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.25182 0.69535 -0.29528 C 0.44722 1.42562 0.52018 C 0.40736 -1.43488 0.52077 C 1.23217 -0.72753 -0.29495 H 1.82327 1.18865 -1.09852 H 1.78963 -1.23692 -1.09797 C -1.48388 0.69684 -0.25317 H -1.94875 1.27586 0.55775 C -1.50091 -0.65991 -0.25252 H -1.98163 -1.22601 0.55837 H 0.28014 -2.5187 0.39355 H 0.34922 2.51233 0.39211 H -1.2864 -1.23396 -1.16497 H -1.25368 1.2647 -1.16558 H 0.06649 1.03884 1.47689 H 0.03905 -1.03773 1.47817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3585 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.423 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1023 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.736 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.7128 calculate D2E/DX2 analytically ! ! R6 R(2,7) 2.2042 calculate D2E/DX2 analytically ! ! R7 R(2,8) 2.4009 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.0986 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.4002 calculate D2E/DX2 analytically ! ! R10 R(2,15) 1.0999 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3587 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.3984 calculate D2E/DX2 analytically ! ! R14 R(3,11) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(3,13) 2.3981 calculate D2E/DX2 analytically ! ! R16 R(3,16) 1.1 calculate D2E/DX2 analytically ! ! R17 R(4,6) 1.1023 calculate D2E/DX2 analytically ! ! R18 R(4,9) 2.7342 calculate D2E/DX2 analytically ! ! R19 R(4,13) 2.7123 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.3569 calculate D2E/DX2 analytically ! ! R22 R(7,12) 2.6594 calculate D2E/DX2 analytically ! ! R23 R(7,14) 1.0991 calculate D2E/DX2 analytically ! ! R24 R(7,15) 2.3481 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0996 calculate D2E/DX2 analytically ! ! R26 R(9,11) 2.6542 calculate D2E/DX2 analytically ! ! R27 R(9,13) 1.0991 calculate D2E/DX2 analytically ! ! R28 R(9,16) 2.3472 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.9496 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2555 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.0519 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 89.2398 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 101.3718 calculate D2E/DX2 analytically ! ! A6 A(5,1,7) 121.9592 calculate D2E/DX2 analytically ! ! A7 A(5,1,14) 98.6905 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 124.5337 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 120.9692 calculate D2E/DX2 analytically ! ! A10 A(1,2,15) 122.552 calculate D2E/DX2 analytically ! ! A11 A(8,2,12) 88.539 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 45.542 calculate D2E/DX2 analytically ! ! A13 A(8,2,15) 67.6062 calculate D2E/DX2 analytically ! ! A14 A(12,2,14) 85.4821 calculate D2E/DX2 analytically ! ! A15 A(12,2,15) 114.7303 calculate D2E/DX2 analytically ! ! A16 A(14,2,15) 110.0005 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 124.6637 calculate D2E/DX2 analytically ! ! A18 A(4,3,11) 120.9544 calculate D2E/DX2 analytically ! ! A19 A(4,3,16) 122.5367 calculate D2E/DX2 analytically ! ! A20 A(10,3,11) 88.4177 calculate D2E/DX2 analytically ! ! A21 A(10,3,13) 45.5894 calculate D2E/DX2 analytically ! ! A22 A(10,3,16) 67.753 calculate D2E/DX2 analytically ! ! A23 A(11,3,13) 85.3812 calculate D2E/DX2 analytically ! ! A24 A(11,3,16) 114.7198 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 110.1871 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 121.9433 calculate D2E/DX2 analytically ! ! A27 A(1,4,6) 117.0593 calculate D2E/DX2 analytically ! ! A28 A(1,4,9) 89.3745 calculate D2E/DX2 analytically ! ! A29 A(1,4,13) 101.5048 calculate D2E/DX2 analytically ! ! A30 A(3,4,6) 120.2513 calculate D2E/DX2 analytically ! ! A31 A(6,4,9) 121.8869 calculate D2E/DX2 analytically ! ! A32 A(6,4,13) 98.6063 calculate D2E/DX2 analytically ! ! A33 A(1,7,8) 115.746 calculate D2E/DX2 analytically ! ! A34 A(1,7,9) 90.6885 calculate D2E/DX2 analytically ! ! A35 A(1,7,12) 46.7573 calculate D2E/DX2 analytically ! ! A36 A(1,7,15) 49.5519 calculate D2E/DX2 analytically ! ! A37 A(2,7,9) 109.965 calculate D2E/DX2 analytically ! ! A38 A(8,7,9) 121.3931 calculate D2E/DX2 analytically ! ! A39 A(8,7,12) 75.6988 calculate D2E/DX2 analytically ! ! A40 A(8,7,14) 115.3871 calculate D2E/DX2 analytically ! ! A41 A(8,7,15) 70.0661 calculate D2E/DX2 analytically ! ! A42 A(9,7,12) 133.7206 calculate D2E/DX2 analytically ! ! A43 A(9,7,14) 121.3092 calculate D2E/DX2 analytically ! ! A44 A(9,7,15) 98.8342 calculate D2E/DX2 analytically ! ! A45 A(12,7,14) 72.8036 calculate D2E/DX2 analytically ! ! A46 A(12,7,15) 42.8363 calculate D2E/DX2 analytically ! ! A47 A(14,7,15) 113.4603 calculate D2E/DX2 analytically ! ! A48 A(3,9,7) 109.9685 calculate D2E/DX2 analytically ! ! A49 A(4,9,7) 90.6973 calculate D2E/DX2 analytically ! ! A50 A(4,9,10) 115.83 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 46.8198 calculate D2E/DX2 analytically ! ! A52 A(4,9,16) 49.5839 calculate D2E/DX2 analytically ! ! A53 A(7,9,10) 121.3746 calculate D2E/DX2 analytically ! ! A54 A(7,9,11) 133.7854 calculate D2E/DX2 analytically ! ! A55 A(7,9,13) 121.2906 calculate D2E/DX2 analytically ! ! A56 A(7,9,16) 98.8046 calculate D2E/DX2 analytically ! ! A57 A(10,9,11) 75.7182 calculate D2E/DX2 analytically ! ! A58 A(10,9,13) 115.3808 calculate D2E/DX2 analytically ! ! A59 A(10,9,16) 70.136 calculate D2E/DX2 analytically ! ! A60 A(11,9,13) 72.8634 calculate D2E/DX2 analytically ! ! A61 A(11,9,16) 42.9072 calculate D2E/DX2 analytically ! ! A62 A(13,9,16) 113.5771 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -57.4449 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.5856 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 26.276 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 112.3874 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.2467 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) -163.8918 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0145 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1351 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,9) 44.1458 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,13) 64.1457 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) -170.127 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -0.0064 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,9) -125.9956 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,13) -105.9958 calculate D2E/DX2 analytically ! ! D15 D(7,1,4,3) -44.139 calculate D2E/DX2 analytically ! ! D16 D(7,1,4,6) 125.9815 calculate D2E/DX2 analytically ! ! D17 D(7,1,4,9) -0.0077 calculate D2E/DX2 analytically ! ! D18 D(7,1,4,13) 19.9922 calculate D2E/DX2 analytically ! ! D19 D(14,1,4,3) -64.1195 calculate D2E/DX2 analytically ! ! D20 D(14,1,4,6) 106.0011 calculate D2E/DX2 analytically ! ! D21 D(14,1,4,9) -19.9881 calculate D2E/DX2 analytically ! ! D22 D(14,1,4,13) 0.0117 calculate D2E/DX2 analytically ! ! D23 D(4,1,7,8) 125.7587 calculate D2E/DX2 analytically ! ! D24 D(4,1,7,9) 0.0155 calculate D2E/DX2 analytically ! ! D25 D(4,1,7,12) 159.6582 calculate D2E/DX2 analytically ! ! D26 D(4,1,7,15) 101.0604 calculate D2E/DX2 analytically ! ! D27 D(5,1,7,8) -112.3831 calculate D2E/DX2 analytically ! ! D28 D(5,1,7,9) 121.8737 calculate D2E/DX2 analytically ! ! D29 D(5,1,7,12) -78.4836 calculate D2E/DX2 analytically ! ! D30 D(5,1,7,15) -137.0814 calculate D2E/DX2 analytically ! ! D31 D(7,2,14,1) -111.0829 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,1) 57.5757 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,6) -112.2361 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 169.6369 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,6) -0.1749 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,1) -26.4061 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,6) 163.7821 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 0.0155 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,10) -125.742 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,11) -159.6324 calculate D2E/DX2 analytically ! ! D41 D(1,4,9,16) -100.9778 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,7) -121.9226 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) 112.32 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,11) 78.4296 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,16) 137.0841 calculate D2E/DX2 analytically ! ! D46 D(9,4,13,3) -60.2944 calculate D2E/DX2 analytically ! ! D47 D(1,7,9,3) 22.8318 calculate D2E/DX2 analytically ! ! D48 D(1,7,9,4) -0.008 calculate D2E/DX2 analytically ! ! D49 D(1,7,9,10) 121.1754 calculate D2E/DX2 analytically ! ! D50 D(1,7,9,11) 20.5583 calculate D2E/DX2 analytically ! ! D51 D(1,7,9,13) -75.4653 calculate D2E/DX2 analytically ! ! D52 D(1,7,9,16) 49.1307 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0207 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,4) -22.8191 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,10) 98.3643 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,11) -2.2528 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,13) -98.2764 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,16) 26.3197 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -98.2489 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,4) -121.0887 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) 0.0947 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,11) -100.5224 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,13) 163.454 calculate D2E/DX2 analytically ! ! D64 D(8,7,9,16) -71.9499 calculate D2E/DX2 analytically ! ! D65 D(12,7,9,3) 2.3055 calculate D2E/DX2 analytically ! ! D66 D(12,7,9,4) -20.5343 calculate D2E/DX2 analytically ! ! D67 D(12,7,9,10) 100.6492 calculate D2E/DX2 analytically ! ! D68 D(12,7,9,11) 0.0321 calculate D2E/DX2 analytically ! ! D69 D(12,7,9,13) -95.9915 calculate D2E/DX2 analytically ! ! D70 D(12,7,9,16) 28.6045 calculate D2E/DX2 analytically ! ! D71 D(14,7,9,3) 98.209 calculate D2E/DX2 analytically ! ! D72 D(14,7,9,4) 75.3692 calculate D2E/DX2 analytically ! ! D73 D(14,7,9,10) -163.4473 calculate D2E/DX2 analytically ! ! D74 D(14,7,9,11) 95.9356 calculate D2E/DX2 analytically ! ! D75 D(14,7,9,13) -0.088 calculate D2E/DX2 analytically ! ! D76 D(14,7,9,16) 124.508 calculate D2E/DX2 analytically ! ! D77 D(15,7,9,3) -26.2693 calculate D2E/DX2 analytically ! ! D78 D(15,7,9,4) -49.1091 calculate D2E/DX2 analytically ! ! D79 D(15,7,9,10) 72.0744 calculate D2E/DX2 analytically ! ! D80 D(15,7,9,11) -28.5428 calculate D2E/DX2 analytically ! ! D81 D(15,7,9,13) -124.5664 calculate D2E/DX2 analytically ! ! D82 D(15,7,9,16) 0.0297 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251823 0.695346 -0.295275 2 6 0 0.447219 1.425622 0.520179 3 6 0 0.407356 -1.434877 0.520765 4 6 0 1.232167 -0.727531 -0.294951 5 1 0 1.823274 1.188651 -1.098524 6 1 0 1.789634 -1.236917 -1.097974 7 6 0 -1.483876 0.696843 -0.253166 8 1 0 -1.948749 1.275864 0.557750 9 6 0 -1.500914 -0.659913 -0.252517 10 1 0 -1.981628 -1.226014 0.558371 11 1 0 0.280142 -2.518698 0.393551 12 1 0 0.349219 2.512326 0.392111 13 1 0 -1.286399 -1.233959 -1.164966 14 1 0 -1.253677 1.264700 -1.165581 15 1 0 0.066486 1.038843 1.476890 16 1 0 0.039049 -1.037731 1.478166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358549 0.000000 3 C 2.432467 2.860777 0.000000 4 C 1.423013 2.432416 1.358692 0.000000 5 H 1.102323 2.137728 3.392613 2.160299 0.000000 6 H 2.160372 3.392582 2.137802 1.102311 2.425801 7 C 2.736023 2.204157 2.952957 3.067161 3.448731 8 H 3.362784 2.400938 3.591757 3.854727 4.120559 9 C 3.068569 2.956643 2.200007 2.734247 3.896555 10 H 3.856882 3.596099 2.398392 3.362309 4.801373 11 H 3.427641 3.949887 1.098651 2.142117 4.283921 12 H 2.142104 1.098604 3.949727 3.427583 2.479304 13 H 3.304716 3.594234 2.398096 2.712300 3.942527 14 H 2.712771 2.400152 3.590336 3.302484 3.078621 15 H 2.159533 1.099933 2.673884 2.760129 3.121138 16 H 2.760339 2.674406 1.099996 2.159560 3.844420 6 7 8 9 10 6 H 0.000000 7 C 3.894740 0.000000 8 H 4.799062 1.099526 0.000000 9 C 3.446076 1.356863 2.145768 0.000000 10 H 4.118982 2.145630 2.502094 1.099589 0.000000 11 H 2.479148 3.724205 4.403818 2.654175 2.610326 12 H 4.283920 2.659436 2.614753 3.728490 4.408591 13 H 3.076764 2.144382 3.115392 1.099140 1.858305 14 H 3.940102 1.099070 1.858257 2.144516 3.115378 15 H 3.844249 2.348123 2.227593 2.886757 3.188734 16 H 3.121013 2.885404 3.186099 2.347232 2.228140 11 12 13 14 15 11 H 0.000000 12 H 5.031498 0.000000 13 H 2.556087 4.374287 0.000000 14 H 4.370079 2.559736 2.498873 0.000000 15 H 3.724966 1.851441 3.738359 2.962515 0.000000 16 H 1.851426 3.725403 2.963354 3.736539 2.076756 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 -1.251823 -0.695346 -0.295275 2 6 0 -0.447219 -1.425622 0.520179 3 6 0 -0.407356 1.434877 0.520765 4 6 0 -1.232167 0.727531 -0.294951 5 1 0 -1.823274 -1.188651 -1.098524 6 1 0 -1.789634 1.236917 -1.097974 7 6 0 1.483876 -0.696843 -0.253166 8 1 0 1.948749 -1.275864 0.557750 9 6 0 1.500914 0.659913 -0.252517 10 1 0 1.981628 1.226014 0.558371 11 1 0 -0.280142 2.518698 0.393551 12 1 0 -0.349219 -2.512326 0.392111 13 1 0 1.286399 1.233959 -1.164966 14 1 0 1.253677 -1.264700 -1.165581 15 1 0 -0.066486 -1.038843 1.476890 16 1 0 -0.039049 1.037731 1.478166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3178417 3.7920944 2.4155292 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9565920563 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.107285184234 A.U. after 13 cycles Convg = 0.6457D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.50D-01 Max=3.84D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.42D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.58D-03 Max=3.54D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.39D-04 Max=7.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.16D-04 Max=8.45D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.11D-05 Max=7.25D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.89D-06 Max=1.56D-05 LinEq1: Iter= 7 NonCon= 44 RMS=3.28D-07 Max=2.98D-06 LinEq1: Iter= 8 NonCon= 5 RMS=4.98D-08 Max=4.53D-07 LinEq1: Iter= 9 NonCon= 0 RMS=8.33D-09 Max=6.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 56.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.36481 -1.17919 -1.11595 -0.88810 -0.80707 Alpha occ. eigenvalues -- -0.68746 -0.62041 -0.58473 -0.53740 -0.51325 Alpha occ. eigenvalues -- -0.50285 -0.46189 -0.45508 -0.43833 -0.42432 Alpha occ. eigenvalues -- -0.33300 -0.32746 Alpha virt. eigenvalues -- 0.02103 0.04202 0.10171 0.15060 0.15444 Alpha virt. eigenvalues -- 0.15571 0.16169 0.16756 0.16921 0.18909 Alpha virt. eigenvalues -- 0.19078 0.19144 0.20783 0.20786 0.21373 Alpha virt. eigenvalues -- 0.21642 0.22295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159564 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.177393 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176912 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.160020 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878456 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878439 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.221640 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893214 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221237 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.893215 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.894242 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894186 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888869 0.000000 0.000000 0.000000 14 H 0.000000 0.888814 0.000000 0.000000 15 H 0.000000 0.000000 0.886877 0.000000 16 H 0.000000 0.000000 0.000000 0.886922 Mulliken atomic charges: 1 1 C -0.159564 2 C -0.177393 3 C -0.176912 4 C -0.160020 5 H 0.121544 6 H 0.121561 7 C -0.221640 8 H 0.106786 9 C -0.221237 10 H 0.106785 11 H 0.105758 12 H 0.105814 13 H 0.111131 14 H 0.111186 15 H 0.113123 16 H 0.113078 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038019 2 C 0.041544 3 C 0.041924 4 C -0.038460 7 C -0.003668 9 C -0.003321 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.169462 2 C -0.070565 3 C -0.069246 4 C -0.170952 5 H 0.100578 6 H 0.100682 7 C -0.149611 8 H 0.078799 9 C -0.149172 10 H 0.078807 11 H 0.084775 12 H 0.084783 13 H 0.066704 14 H 0.066806 15 H 0.058616 16 H 0.058458 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.068884 2 C 0.072835 3 C 0.073987 4 C -0.070270 5 H 0.000000 6 H 0.000000 7 C -0.004005 8 H 0.000000 9 C -0.003660 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3869 Y= -0.0031 Z= 0.1421 Tot= 0.4122 N-N= 1.419565920563D+02 E-N=-2.398166619693D+02 KE=-2.139935190259D+01 Exact polarizability: 54.625 0.257 73.851 14.025 -0.196 41.094 Approx polarizability: 43.202 0.220 61.273 12.512 -0.173 29.404 Calling FoFJK, ICntrl= 100127 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 -0.000001256 0.000060074 -0.000026441 2 6 0.018720393 0.007045889 0.007524413 3 6 0.018890111 -0.007646635 0.007685437 4 6 -0.000001116 -0.000077376 -0.000011728 5 1 0.000017222 -0.000016196 -0.000003535 6 1 0.000014026 0.000024072 -0.000007201 7 6 -0.018792513 -0.007139885 -0.007536520 8 1 -0.000016616 0.000004524 -0.000001948 9 6 -0.018924942 0.007735900 -0.007697580 10 1 -0.000023949 -0.000005569 -0.000000215 11 1 -0.000004088 -0.000006525 -0.000017656 12 1 -0.000006054 0.000005408 -0.000014794 13 1 0.000028249 -0.000043110 0.000040060 14 1 0.000042610 0.000045458 0.000043948 15 1 0.000035284 0.000016877 0.000020096 16 1 0.000022640 -0.000002907 0.000003663 ------------------------------------------------------------------- Cartesian Forces: Max 0.018924942 RMS 0.006240492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005772760 RMS 0.001201460 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00785 0.00085 0.00444 0.00452 0.00549 Eigenvalues --- 0.00722 0.00858 0.00998 0.01121 0.01136 Eigenvalues --- 0.01262 0.01307 0.01493 0.01597 0.02008 Eigenvalues --- 0.02141 0.02323 0.02612 0.02827 0.03710 Eigenvalues --- 0.04208 0.04774 0.05370 0.05581 0.06937 Eigenvalues --- 0.06994 0.08240 0.08926 0.24434 0.24850 Eigenvalues --- 0.27727 0.28137 0.28513 0.28830 0.30314 Eigenvalues --- 0.30448 0.34914 0.35785 0.41158 0.49731 Eigenvalues --- 0.51206 0.71126 RFO step: Lambda=-1.89360284D-02 EMin=-7.85093542D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.350 Iteration 1 RMS(Cart)= 0.01076891 RMS(Int)= 0.00028003 Iteration 2 RMS(Cart)= 0.00018509 RMS(Int)= 0.00019544 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56729 -0.00031 0.00000 -0.01652 -0.01652 2.55077 R2 2.68910 0.00141 0.00000 0.01956 0.01965 2.70875 R3 2.08309 0.00000 0.00000 0.00079 0.00079 2.08388 R4 5.17034 0.00264 0.00000 0.06266 0.06272 5.23305 R5 5.12639 0.00088 0.00000 0.01428 0.01434 5.14073 R6 4.16525 0.00572 0.00000 0.12236 0.12216 4.28741 R7 4.53711 0.00323 0.00000 0.06763 0.06765 4.60477 R8 2.07606 -0.00149 0.00000 -0.00341 -0.00342 2.07264 R9 4.53563 0.00293 0.00000 0.05784 0.05787 4.59350 R10 2.07857 0.00000 0.00000 -0.00068 -0.00052 2.07805 R11 2.56756 -0.00034 0.00000 -0.01664 -0.01664 2.55092 R12 4.15741 0.00577 0.00000 0.12333 0.12314 4.28055 R13 4.53230 0.00325 0.00000 0.06784 0.06788 4.60018 R14 2.07615 -0.00148 0.00000 -0.00341 -0.00343 2.07272 R15 4.53174 0.00308 0.00000 0.05969 0.05968 4.59143 R16 2.07869 -0.00003 0.00000 -0.00079 -0.00062 2.07807 R17 2.08307 0.00000 0.00000 0.00077 0.00077 2.08383 R18 5.16698 0.00268 0.00000 0.06306 0.06312 5.23010 R19 5.12550 0.00087 0.00000 0.01426 0.01432 5.13982 R20 2.07780 -0.00092 0.00000 -0.00199 -0.00199 2.07582 R21 2.56410 -0.00139 0.00000 -0.02090 -0.02099 2.54311 R22 5.02561 0.00281 0.00000 0.08540 0.08538 5.11099 R23 2.07694 -0.00095 0.00000 -0.00110 -0.00113 2.07581 R24 4.43731 0.00295 0.00000 0.04304 0.04300 4.48030 R25 2.07792 -0.00093 0.00000 -0.00211 -0.00212 2.07580 R26 5.01566 0.00283 0.00000 0.08567 0.08566 5.10133 R27 2.07707 -0.00092 0.00000 -0.00105 -0.00109 2.07598 R28 4.43562 0.00296 0.00000 0.04343 0.04339 4.47901 A1 2.12842 0.00079 0.00000 0.01126 0.01117 2.13959 A2 2.09885 -0.00060 0.00000 -0.00197 -0.00191 2.09695 A3 2.04294 -0.00010 0.00000 -0.00703 -0.00710 2.03585 A4 1.55753 -0.00025 0.00000 -0.00364 -0.00361 1.55392 A5 1.76927 -0.00038 0.00000 -0.00220 -0.00236 1.76691 A6 2.12859 -0.00029 0.00000 -0.00409 -0.00422 2.12437 A7 1.72247 0.00005 0.00000 -0.00058 -0.00054 1.72193 A8 2.17352 -0.00166 0.00000 -0.02520 -0.02517 2.14836 A9 2.11131 0.00096 0.00000 0.01056 0.00996 2.12128 A10 2.13894 -0.00024 0.00000 0.00449 0.00357 2.14251 A11 1.54530 -0.00067 0.00000 -0.00988 -0.00975 1.53555 A12 0.79486 -0.00102 0.00000 -0.01373 -0.01373 0.78113 A13 1.17995 -0.00058 0.00000 -0.02668 -0.02668 1.15327 A14 1.49194 -0.00041 0.00000 -0.00826 -0.00821 1.48373 A15 2.00242 0.00007 0.00000 0.00181 0.00097 2.00339 A16 1.91987 -0.00165 0.00000 -0.04108 -0.04098 1.87889 A17 2.17579 -0.00166 0.00000 -0.02542 -0.02539 2.15040 A18 2.11105 0.00092 0.00000 0.01043 0.00983 2.12088 A19 2.13867 -0.00020 0.00000 0.00478 0.00384 2.14251 A20 1.54318 -0.00068 0.00000 -0.01031 -0.01018 1.53300 A21 0.79569 -0.00101 0.00000 -0.01376 -0.01376 0.78193 A22 1.18251 -0.00058 0.00000 -0.02662 -0.02661 1.15590 A23 1.49018 -0.00039 0.00000 -0.00806 -0.00803 1.48215 A24 2.00224 0.00008 0.00000 0.00206 0.00119 2.00343 A25 1.92313 -0.00166 0.00000 -0.04136 -0.04126 1.88187 A26 2.12831 0.00074 0.00000 0.01097 0.01089 2.13920 A27 2.04307 -0.00008 0.00000 -0.00696 -0.00703 2.03604 A28 1.55988 -0.00028 0.00000 -0.00389 -0.00387 1.55601 A29 1.77159 -0.00045 0.00000 -0.00286 -0.00301 1.76859 A30 2.09878 -0.00057 0.00000 -0.00174 -0.00168 2.09710 A31 2.12733 -0.00028 0.00000 -0.00407 -0.00420 2.12312 A32 1.72101 0.00005 0.00000 -0.00058 -0.00054 1.72046 A33 2.02015 -0.00106 0.00000 -0.03032 -0.03019 1.98996 A34 1.58281 0.00026 0.00000 0.00380 0.00377 1.58658 A35 0.81607 -0.00056 0.00000 -0.01364 -0.01361 0.80246 A36 0.86484 -0.00066 0.00000 -0.01336 -0.01342 0.85143 A37 1.91925 0.00025 0.00000 -0.00145 -0.00147 1.91778 A38 2.11871 0.00060 0.00000 0.01198 0.01176 2.13047 A39 1.32119 -0.00066 0.00000 -0.01780 -0.01768 1.30351 A40 2.01389 -0.00028 0.00000 -0.00564 -0.00635 2.00754 A41 1.22288 -0.00040 0.00000 -0.01603 -0.01599 1.20690 A42 2.33387 -0.00023 0.00000 -0.00835 -0.00831 2.32556 A43 2.11725 0.00005 0.00000 0.00658 0.00620 2.12344 A44 1.72498 0.00046 0.00000 0.00431 0.00439 1.72937 A45 1.27066 -0.00054 0.00000 -0.02072 -0.02066 1.25000 A46 0.74763 -0.00075 0.00000 -0.01244 -0.01250 0.73513 A47 1.98026 -0.00132 0.00000 -0.03374 -0.03372 1.94654 A48 1.91931 0.00023 0.00000 -0.00177 -0.00178 1.91753 A49 1.58297 0.00027 0.00000 0.00374 0.00371 1.58667 A50 2.02162 -0.00108 0.00000 -0.03064 -0.03051 1.99111 A51 0.81716 -0.00057 0.00000 -0.01379 -0.01375 0.80341 A52 0.86540 -0.00066 0.00000 -0.01342 -0.01348 0.85192 A53 2.11839 0.00062 0.00000 0.01232 0.01209 2.13048 A54 2.33500 -0.00025 0.00000 -0.00870 -0.00866 2.32634 A55 2.11692 -0.00006 0.00000 0.00569 0.00534 2.12226 A56 1.72447 0.00045 0.00000 0.00386 0.00394 1.72841 A57 1.32153 -0.00066 0.00000 -0.01822 -0.01810 1.30343 A58 2.01378 -0.00018 0.00000 -0.00487 -0.00561 2.00817 A59 1.22410 -0.00040 0.00000 -0.01604 -0.01599 1.20811 A60 1.27171 -0.00046 0.00000 -0.01985 -0.01982 1.25188 A61 0.74887 -0.00075 0.00000 -0.01246 -0.01253 0.73634 A62 1.98229 -0.00127 0.00000 -0.03315 -0.03316 1.94913 D1 -1.00260 -0.00024 0.00000 -0.01227 -0.01237 -1.01497 D2 -2.95983 0.00137 0.00000 0.01578 0.01582 -2.94401 D3 0.45860 -0.00212 0.00000 -0.05949 -0.05966 0.39894 D4 1.96153 0.00034 0.00000 0.00231 0.00230 1.96383 D5 0.00431 0.00195 0.00000 0.03036 0.03049 0.03479 D6 -2.86045 -0.00153 0.00000 -0.04492 -0.04499 -2.90545 D7 0.00025 -0.00001 0.00000 -0.00018 -0.00018 0.00007 D8 2.96942 0.00051 0.00000 0.01449 0.01455 2.98397 D9 0.77049 0.00105 0.00000 0.02421 0.02431 0.79480 D10 1.11955 0.00074 0.00000 0.01935 0.01943 1.13898 D11 -2.96928 -0.00053 0.00000 -0.01473 -0.01479 -2.98407 D12 -0.00011 0.00000 0.00000 -0.00006 -0.00006 -0.00017 D13 -2.19904 0.00053 0.00000 0.00966 0.00970 -2.18934 D14 -1.84998 0.00023 0.00000 0.00480 0.00482 -1.84515 D15 -0.77037 -0.00106 0.00000 -0.02430 -0.02440 -0.79477 D16 2.19879 -0.00054 0.00000 -0.00963 -0.00967 2.18913 D17 -0.00013 0.00000 0.00000 0.00009 0.00009 -0.00004 D18 0.34893 -0.00030 0.00000 -0.00476 -0.00479 0.34414 D19 -1.11910 -0.00073 0.00000 -0.01921 -0.01930 -1.13839 D20 1.85007 -0.00021 0.00000 -0.00454 -0.00456 1.84550 D21 -0.34886 0.00033 0.00000 0.00518 0.00519 -0.34367 D22 0.00020 0.00003 0.00000 0.00032 0.00032 0.00052 D23 2.19490 0.00047 0.00000 0.00513 0.00498 2.19988 D24 0.00027 0.00000 0.00000 -0.00018 -0.00018 0.00009 D25 2.78656 0.00003 0.00000 -0.00002 0.00010 2.78666 D26 1.76384 0.00049 0.00000 0.00429 0.00445 1.76829 D27 -1.96146 0.00006 0.00000 -0.00772 -0.00789 -1.96935 D28 2.12710 -0.00042 0.00000 -0.01303 -0.01305 2.11405 D29 -1.36980 -0.00038 0.00000 -0.01288 -0.01277 -1.38257 D30 -2.39252 0.00007 0.00000 -0.00856 -0.00841 -2.40094 D31 -1.93876 0.00056 0.00000 0.00641 0.00622 -1.93254 D32 1.00489 0.00028 0.00000 0.01282 0.01290 1.01779 D33 -1.95889 -0.00031 0.00000 -0.00186 -0.00187 -1.96076 D34 2.96072 -0.00140 0.00000 -0.01620 -0.01624 2.94448 D35 -0.00305 -0.00199 0.00000 -0.03089 -0.03102 -0.03407 D36 -0.46087 0.00214 0.00000 0.06000 0.06018 -0.40070 D37 2.85854 0.00155 0.00000 0.04531 0.04540 2.90393 D38 0.00027 0.00000 0.00000 -0.00018 -0.00018 0.00009 D39 -2.19461 -0.00049 0.00000 -0.00571 -0.00555 -2.20016 D40 -2.78611 -0.00002 0.00000 0.00014 0.00002 -2.78609 D41 -1.76240 -0.00047 0.00000 -0.00410 -0.00427 -1.76667 D42 -2.12795 0.00041 0.00000 0.01278 0.01279 -2.11516 D43 1.96035 -0.00008 0.00000 0.00725 0.00742 1.96777 D44 1.36885 0.00039 0.00000 0.01309 0.01298 1.38184 D45 2.39257 -0.00005 0.00000 0.00885 0.00870 2.40127 D46 -1.05234 -0.00111 0.00000 -0.02160 -0.02124 -1.07358 D47 0.39849 -0.00034 0.00000 -0.00763 -0.00757 0.39091 D48 -0.00014 0.00000 0.00000 0.00009 0.00009 -0.00005 D49 2.11491 -0.00090 0.00000 -0.03025 -0.03033 2.08458 D50 0.35881 -0.00031 0.00000 -0.00757 -0.00761 0.35120 D51 -1.31712 0.00065 0.00000 0.02369 0.02371 -1.29341 D52 0.85749 -0.00068 0.00000 -0.01331 -0.01339 0.84411 D53 0.00036 0.00001 0.00000 0.00023 0.00023 0.00059 D54 -0.39827 0.00035 0.00000 0.00795 0.00790 -0.39037 D55 1.71678 -0.00055 0.00000 -0.02240 -0.02252 1.69426 D56 -0.03932 0.00004 0.00000 0.00029 0.00020 -0.03912 D57 -1.71525 0.00099 0.00000 0.03154 0.03152 -1.68373 D58 0.45936 -0.00033 0.00000 -0.00545 -0.00558 0.45378 D59 -1.71477 0.00055 0.00000 0.02242 0.02254 -1.69223 D60 -2.11340 0.00089 0.00000 0.03014 0.03021 -2.08319 D61 0.00165 -0.00001 0.00000 -0.00021 -0.00021 0.00144 D62 -1.75445 0.00058 0.00000 0.02248 0.02251 -1.73194 D63 2.85281 0.00154 0.00000 0.05373 0.05383 2.90664 D64 -1.25576 0.00021 0.00000 0.01674 0.01673 -1.23904 D65 0.04024 -0.00002 0.00000 0.00032 0.00042 0.04066 D66 -0.35839 0.00031 0.00000 0.00804 0.00809 -0.35031 D67 1.75666 -0.00058 0.00000 -0.02230 -0.02234 1.73432 D68 0.00056 0.00000 0.00000 0.00038 0.00038 0.00094 D69 -1.67537 0.00096 0.00000 0.03164 0.03170 -1.64366 D70 0.49924 -0.00036 0.00000 -0.00536 -0.00540 0.49385 D71 1.71407 -0.00098 0.00000 -0.03109 -0.03107 1.68300 D72 1.31544 -0.00064 0.00000 -0.02338 -0.02340 1.29204 D73 -2.85269 -0.00154 0.00000 -0.05372 -0.05382 -2.90652 D74 1.67439 -0.00095 0.00000 -0.03104 -0.03111 1.64329 D75 -0.00154 0.00001 0.00000 0.00022 0.00022 -0.00132 D76 2.17307 -0.00132 0.00000 -0.03678 -0.03688 2.13619 D77 -0.45849 0.00034 0.00000 0.00576 0.00588 -0.45260 D78 -0.85712 0.00068 0.00000 0.01347 0.01355 -0.84356 D79 1.25793 -0.00022 0.00000 -0.01687 -0.01687 1.24107 D80 -0.49817 0.00036 0.00000 0.00581 0.00585 -0.49232 D81 -2.17409 0.00132 0.00000 0.03707 0.03717 -2.13692 D82 0.00052 0.00000 0.00000 0.00007 0.00007 0.00059 Item Value Threshold Converged? Maximum Force 0.005773 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.059195 0.001800 NO RMS Displacement 0.010795 0.001200 NO Predicted change in Energy=-5.758705D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253850 0.700379 -0.290279 2 6 0 0.475784 1.438382 0.529446 3 6 0 0.435865 -1.448404 0.530457 4 6 0 1.234179 -0.732897 -0.289875 5 1 0 1.823731 1.186920 -1.099325 6 1 0 1.790277 -1.235531 -1.098638 7 6 0 -1.515201 0.691645 -0.261641 8 1 0 -1.955724 1.280737 0.554176 9 6 0 -1.532197 -0.654005 -0.261157 10 1 0 -1.988619 -1.231191 0.554420 11 1 0 0.296197 -2.528018 0.396399 12 1 0 0.365469 2.521244 0.394565 13 1 0 -1.292565 -1.232977 -1.163492 14 1 0 -1.260027 1.264780 -1.163332 15 1 0 0.063882 1.046743 1.470829 16 1 0 0.036224 -1.045251 1.472278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349810 0.000000 3 C 2.441306 2.887062 0.000000 4 C 1.433411 2.441496 1.349888 0.000000 5 H 1.102742 2.129105 3.395186 2.165289 0.000000 6 H 2.165397 3.395344 2.129247 1.102716 2.422682 7 C 2.769213 2.268801 3.002313 3.096645 3.477855 8 H 3.369167 2.436739 3.628839 3.865569 4.126396 9 C 3.097945 3.005849 2.265169 2.767650 3.918390 10 H 3.867569 3.633254 2.434313 3.368614 4.807925 11 H 3.436738 3.972692 1.096834 2.138513 4.286176 12 H 2.138641 1.096792 3.972597 3.436940 2.477631 13 H 3.314302 3.623432 2.429679 2.719875 3.946051 14 H 2.720358 2.430777 3.620267 3.312809 3.085405 15 H 2.153485 1.099658 2.692290 2.763475 3.118078 16 H 2.763412 2.692690 1.099669 2.153565 3.845895 6 7 8 9 10 6 H 0.000000 7 C 3.916727 0.000000 8 H 4.805821 1.098475 0.000000 9 C 3.475396 1.345758 2.141815 0.000000 10 H 4.124642 2.141817 2.512144 1.098468 0.000000 11 H 2.477484 3.752387 4.427489 2.699505 2.631941 12 H 4.286385 2.704618 2.636716 3.756770 4.432613 13 H 3.083525 2.137071 3.115915 1.098563 1.853569 14 H 3.944628 1.098473 1.853127 2.137693 3.116310 15 H 3.845955 2.370875 2.230205 2.905131 3.200242 16 H 3.118095 2.903481 3.197028 2.370193 2.230924 11 12 13 14 15 11 H 0.000000 12 H 5.049737 0.000000 13 H 2.575763 4.389852 0.000000 14 H 4.386331 2.578368 2.497969 0.000000 15 H 3.739958 1.850258 3.738545 2.956193 0.000000 16 H 1.850324 3.740288 2.957736 3.736702 2.092177 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 -1.248645 -0.704139 -0.305330 2 6 0 -0.477584 -1.439707 0.523156 3 6 0 -0.446107 1.447184 0.523956 4 6 0 -1.233164 0.729189 -0.305032 5 1 0 -1.808079 -1.192500 -1.120547 6 1 0 -1.781707 1.230039 -1.120037 7 6 0 1.519879 -0.687309 -0.245931 8 1 0 1.953029 -1.274953 0.574863 9 6 0 1.532940 0.658386 -0.245563 10 1 0 1.978585 1.237061 0.574905 11 1 0 -0.308111 2.527175 0.391214 12 1 0 -0.362616 -2.522268 0.389754 13 1 0 1.301660 1.236480 -1.150636 14 1 0 1.276415 -1.261361 -1.150271 15 1 0 -0.077312 -1.046683 1.468969 16 1 0 -0.055779 1.045383 1.470251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2740567 3.6995442 2.3677079 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4903478131 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.101812533896 A.U. after 12 cycles Convg = 0.5711D-08 -V/T = 1.0048 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.42D-01 Max=3.78D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.13D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.44D-03 Max=3.74D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.90D-04 Max=6.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=9.94D-05 Max=6.21D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.54D-06 Max=4.66D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.03D-06 Max=5.43D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.62D-07 Max=1.37D-06 LinEq1: Iter= 8 NonCon= 3 RMS=2.66D-08 Max=2.28D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.04D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001275846 -0.001578597 -0.000978996 2 6 0.017580247 0.006608110 0.008754276 3 6 0.017727453 -0.007244165 0.008868267 4 6 0.001290730 0.001602765 -0.000922766 5 1 -0.000038667 -0.000520041 -0.000377295 6 1 -0.000030714 0.000524336 -0.000381067 7 6 -0.020430039 -0.004933204 -0.008089396 8 1 0.000394671 0.000083170 0.000840658 9 6 -0.020560113 0.005646369 -0.008400084 10 1 0.000391855 -0.000107979 0.000838429 11 1 0.000808553 -0.001168031 0.000278258 12 1 0.000848205 0.001143104 0.000260620 13 1 0.000865382 -0.000387515 -0.000001002 14 1 0.000884071 0.000298336 -0.000058490 15 1 -0.000496489 0.000011428 -0.000313734 16 1 -0.000510993 0.000021914 -0.000317679 ------------------------------------------------------------------- Cartesian Forces: Max 0.020560113 RMS 0.006335229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005547397 RMS 0.001205991 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -5.47D-03 DEPred=-5.76D-03 R= 9.50D-01 SS= 1.41D+00 RLast= 3.55D-01 DXNew= 5.0454D-01 1.0664D+00 Trust test= 9.50D-01 RLast= 3.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00077 0.00225 0.00359 0.00378 0.00453 Eigenvalues --- 0.00654 0.00848 0.00934 0.01044 0.01105 Eigenvalues --- 0.01130 0.01299 0.01437 0.01508 0.01988 Eigenvalues --- 0.02117 0.02419 0.02574 0.02808 0.03745 Eigenvalues --- 0.04226 0.04785 0.05442 0.05589 0.06959 Eigenvalues --- 0.06992 0.08310 0.08955 0.24779 0.25251 Eigenvalues --- 0.28145 0.28608 0.29027 0.29229 0.30860 Eigenvalues --- 0.31000 0.34843 0.35739 0.42639 0.51798 Eigenvalues --- 0.52866 0.73087 RFO step: Lambda=-1.36195785D-02 EMin= 7.66591985D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.01898985 RMS(Int)= 0.00063710 Iteration 2 RMS(Cart)= 0.00045136 RMS(Int)= 0.00039400 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00039400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55077 0.00108 0.00000 -0.01485 -0.01496 2.53581 R2 2.70875 0.00007 0.00000 0.01821 0.01828 2.72704 R3 2.08388 0.00003 0.00000 0.00120 0.00120 2.08508 R4 5.23305 0.00308 0.00000 0.11371 0.11379 5.34685 R5 5.14073 0.00109 0.00000 0.03266 0.03277 5.17350 R6 4.28741 0.00549 0.00000 0.19707 0.19666 4.48407 R7 4.60477 0.00315 0.00000 0.11694 0.11708 4.72185 R8 2.07264 -0.00078 0.00000 -0.00230 -0.00251 2.07012 R9 4.59350 0.00286 0.00000 0.09587 0.09598 4.68949 R10 2.07805 -0.00004 0.00000 -0.00111 -0.00087 2.07719 R11 2.55092 0.00107 0.00000 -0.01497 -0.01508 2.53584 R12 4.28055 0.00555 0.00000 0.19860 0.19821 4.47876 R13 4.60018 0.00317 0.00000 0.11715 0.11732 4.71750 R14 2.07272 -0.00077 0.00000 -0.00233 -0.00256 2.07015 R15 4.59143 0.00297 0.00000 0.09807 0.09811 4.68954 R16 2.07807 -0.00006 0.00000 -0.00120 -0.00093 2.07715 R17 2.08383 0.00002 0.00000 0.00119 0.00119 2.08502 R18 5.23010 0.00311 0.00000 0.11416 0.11424 5.34434 R19 5.13982 0.00110 0.00000 0.03262 0.03272 5.17254 R20 2.07582 -0.00033 0.00000 -0.00154 -0.00163 2.07419 R21 2.54311 0.00104 0.00000 -0.01924 -0.01932 2.52380 R22 5.11099 0.00340 0.00000 0.16441 0.16443 5.27542 R23 2.07581 -0.00054 0.00000 -0.00067 -0.00073 2.07509 R24 4.48030 0.00274 0.00000 0.07496 0.07498 4.55529 R25 2.07580 -0.00034 0.00000 -0.00164 -0.00174 2.07407 R26 5.10133 0.00342 0.00000 0.16506 0.16512 5.26645 R27 2.07598 -0.00052 0.00000 -0.00067 -0.00076 2.07522 R28 4.47901 0.00276 0.00000 0.07565 0.07567 4.55469 A1 2.13959 0.00089 0.00000 0.01593 0.01551 2.15509 A2 2.09695 -0.00040 0.00000 -0.00140 -0.00114 2.09580 A3 2.03585 -0.00039 0.00000 -0.01097 -0.01110 2.02475 A4 1.55392 0.00011 0.00000 -0.00309 -0.00303 1.55088 A5 1.76691 0.00001 0.00000 -0.00195 -0.00230 1.76461 A6 2.12437 -0.00030 0.00000 -0.00603 -0.00628 2.11810 A7 1.72193 0.00000 0.00000 0.00078 0.00090 1.72284 A8 2.14836 -0.00159 0.00000 -0.03846 -0.03824 2.11011 A9 2.12128 0.00071 0.00000 0.00939 0.00849 2.12976 A10 2.14251 -0.00024 0.00000 0.00458 0.00278 2.14529 A11 1.53555 -0.00046 0.00000 -0.00044 -0.00031 1.53524 A12 0.78113 -0.00077 0.00000 -0.02064 -0.02060 0.76053 A13 1.15327 -0.00072 0.00000 -0.04155 -0.04170 1.11158 A14 1.48373 -0.00031 0.00000 0.00092 0.00090 1.48464 A15 2.00339 0.00008 0.00000 0.00201 0.00069 2.00408 A16 1.87889 -0.00154 0.00000 -0.06277 -0.06261 1.81628 A17 2.15040 -0.00160 0.00000 -0.03891 -0.03871 2.11169 A18 2.12088 0.00070 0.00000 0.00940 0.00850 2.12938 A19 2.14251 -0.00022 0.00000 0.00476 0.00289 2.14540 A20 1.53300 -0.00048 0.00000 -0.00104 -0.00090 1.53210 A21 0.78193 -0.00077 0.00000 -0.02077 -0.02075 0.76117 A22 1.15590 -0.00072 0.00000 -0.04145 -0.04161 1.11429 A23 1.48215 -0.00030 0.00000 0.00109 0.00105 1.48320 A24 2.00343 0.00009 0.00000 0.00223 0.00086 2.00429 A25 1.88187 -0.00155 0.00000 -0.06319 -0.06303 1.81883 A26 2.13920 0.00086 0.00000 0.01575 0.01535 2.15455 A27 2.03604 -0.00038 0.00000 -0.01094 -0.01109 2.02496 A28 1.55601 0.00009 0.00000 -0.00338 -0.00333 1.55269 A29 1.76859 -0.00003 0.00000 -0.00264 -0.00297 1.76561 A30 2.09710 -0.00038 0.00000 -0.00123 -0.00097 2.09613 A31 2.12312 -0.00029 0.00000 -0.00610 -0.00635 2.11677 A32 1.72046 0.00000 0.00000 0.00069 0.00081 1.72127 A33 1.98996 -0.00087 0.00000 -0.04404 -0.04372 1.94624 A34 1.58658 -0.00010 0.00000 0.00326 0.00321 1.58979 A35 0.80246 -0.00030 0.00000 -0.02356 -0.02322 0.77924 A36 0.85143 -0.00040 0.00000 -0.02125 -0.02128 0.83015 A37 1.91778 0.00003 0.00000 -0.00538 -0.00539 1.91239 A38 2.13047 0.00059 0.00000 0.01296 0.01224 2.14270 A39 1.30351 -0.00067 0.00000 -0.02225 -0.02215 1.28136 A40 2.00754 -0.00022 0.00000 -0.00434 -0.00593 2.00161 A41 1.20690 -0.00053 0.00000 -0.02341 -0.02340 1.18349 A42 2.32556 -0.00037 0.00000 -0.01910 -0.01873 2.30683 A43 2.12344 0.00001 0.00000 0.00812 0.00714 2.13058 A44 1.72937 0.00030 0.00000 0.00403 0.00427 1.73364 A45 1.25000 -0.00064 0.00000 -0.03023 -0.03031 1.21969 A46 0.73513 -0.00066 0.00000 -0.02265 -0.02263 0.71251 A47 1.94654 -0.00134 0.00000 -0.05369 -0.05368 1.89286 A48 1.91753 0.00002 0.00000 -0.00580 -0.00580 1.91173 A49 1.58667 -0.00010 0.00000 0.00321 0.00315 1.58983 A50 1.99111 -0.00088 0.00000 -0.04461 -0.04429 1.94682 A51 0.80341 -0.00031 0.00000 -0.02372 -0.02338 0.78003 A52 0.85192 -0.00041 0.00000 -0.02136 -0.02140 0.83053 A53 2.13048 0.00060 0.00000 0.01329 0.01255 2.14303 A54 2.32634 -0.00038 0.00000 -0.01959 -0.01921 2.30713 A55 2.12226 -0.00005 0.00000 0.00762 0.00671 2.12897 A56 1.72841 0.00029 0.00000 0.00333 0.00357 1.73198 A57 1.30343 -0.00068 0.00000 -0.02300 -0.02290 1.28053 A58 2.00817 -0.00017 0.00000 -0.00382 -0.00551 2.00266 A59 1.20811 -0.00053 0.00000 -0.02352 -0.02351 1.18460 A60 1.25188 -0.00060 0.00000 -0.02939 -0.02954 1.22234 A61 0.73634 -0.00066 0.00000 -0.02273 -0.02272 0.71362 A62 1.94913 -0.00131 0.00000 -0.05322 -0.05327 1.89586 D1 -1.01497 -0.00050 0.00000 -0.02108 -0.02137 -1.03634 D2 -2.94401 0.00096 0.00000 0.00548 0.00533 -2.93868 D3 0.39894 -0.00246 0.00000 -0.09419 -0.09444 0.30450 D4 1.96383 0.00020 0.00000 0.00446 0.00439 1.96822 D5 0.03479 0.00166 0.00000 0.03102 0.03109 0.06588 D6 -2.90545 -0.00176 0.00000 -0.06865 -0.06867 -2.97412 D7 0.00007 -0.00001 0.00000 -0.00026 -0.00026 -0.00019 D8 2.98397 0.00067 0.00000 0.02533 0.02544 3.00941 D9 0.79480 0.00109 0.00000 0.03822 0.03843 0.83323 D10 1.13898 0.00083 0.00000 0.02986 0.03001 1.16899 D11 -2.98407 -0.00069 0.00000 -0.02569 -0.02581 -3.00987 D12 -0.00017 0.00000 0.00000 -0.00010 -0.00011 -0.00028 D13 -2.18934 0.00041 0.00000 0.01279 0.01288 -2.17646 D14 -1.84515 0.00015 0.00000 0.00443 0.00446 -1.84070 D15 -0.79477 -0.00110 0.00000 -0.03829 -0.03850 -0.83327 D16 2.18913 -0.00041 0.00000 -0.01271 -0.01280 2.17632 D17 -0.00004 0.00000 0.00000 0.00018 0.00018 0.00014 D18 0.34414 -0.00026 0.00000 -0.00817 -0.00824 0.33591 D19 -1.13839 -0.00082 0.00000 -0.02971 -0.02987 -1.16827 D20 1.84550 -0.00014 0.00000 -0.00413 -0.00418 1.84133 D21 -0.34367 0.00028 0.00000 0.00876 0.00881 -0.33485 D22 0.00052 0.00002 0.00000 0.00041 0.00039 0.00091 D23 2.19988 0.00031 0.00000 0.00119 0.00088 2.20075 D24 0.00009 -0.00001 0.00000 -0.00038 -0.00039 -0.00030 D25 2.78666 -0.00003 0.00000 -0.00463 -0.00427 2.78238 D26 1.76829 0.00055 0.00000 0.00550 0.00596 1.77425 D27 -1.96935 -0.00020 0.00000 -0.01661 -0.01697 -1.98631 D28 2.11405 -0.00051 0.00000 -0.01817 -0.01823 2.09582 D29 -1.38257 -0.00054 0.00000 -0.02243 -0.02212 -1.40468 D30 -2.40094 0.00005 0.00000 -0.01230 -0.01188 -2.41282 D31 -1.93254 0.00051 0.00000 0.00562 0.00511 -1.92743 D32 1.01779 0.00053 0.00000 0.02172 0.02197 1.03976 D33 -1.96076 -0.00018 0.00000 -0.00396 -0.00394 -1.96470 D34 2.94448 -0.00098 0.00000 -0.00604 -0.00590 2.93858 D35 -0.03407 -0.00169 0.00000 -0.03172 -0.03181 -0.06588 D36 -0.40070 0.00249 0.00000 0.09500 0.09525 -0.30544 D37 2.90393 0.00178 0.00000 0.06932 0.06935 2.97329 D38 0.00009 -0.00001 0.00000 -0.00038 -0.00039 -0.00030 D39 -2.20016 -0.00033 0.00000 -0.00206 -0.00175 -2.20191 D40 -2.78609 0.00004 0.00000 0.00476 0.00440 -2.78170 D41 -1.76667 -0.00055 0.00000 -0.00534 -0.00582 -1.77248 D42 -2.11516 0.00050 0.00000 0.01763 0.01768 -2.09749 D43 1.96777 0.00018 0.00000 0.01595 0.01632 1.98409 D44 1.38184 0.00055 0.00000 0.02277 0.02246 1.40430 D45 2.40127 -0.00004 0.00000 0.01267 0.01225 2.41351 D46 -1.07358 -0.00103 0.00000 -0.03038 -0.02951 -1.10309 D47 0.39091 -0.00014 0.00000 -0.01065 -0.01050 0.38042 D48 -0.00005 0.00000 0.00000 0.00020 0.00020 0.00015 D49 2.08458 -0.00094 0.00000 -0.04772 -0.04782 2.03676 D50 0.35120 -0.00019 0.00000 -0.00988 -0.00991 0.34129 D51 -1.29341 0.00103 0.00000 0.04115 0.04122 -1.25219 D52 0.84411 -0.00047 0.00000 -0.02135 -0.02143 0.82267 D53 0.00059 0.00001 0.00000 0.00043 0.00043 0.00102 D54 -0.39037 0.00015 0.00000 0.01128 0.01112 -0.37925 D55 1.69426 -0.00080 0.00000 -0.03664 -0.03690 1.65736 D56 -0.03912 -0.00005 0.00000 0.00120 0.00101 -0.03811 D57 -1.68373 0.00118 0.00000 0.05223 0.05214 -1.63159 D58 0.45378 -0.00032 0.00000 -0.01027 -0.01051 0.44327 D59 -1.69223 0.00080 0.00000 0.03665 0.03690 -1.65533 D60 -2.08319 0.00094 0.00000 0.04750 0.04759 -2.03560 D61 0.00144 -0.00001 0.00000 -0.00042 -0.00043 0.00101 D62 -1.73194 0.00074 0.00000 0.03742 0.03748 -1.69446 D63 2.90664 0.00197 0.00000 0.08846 0.08861 2.99525 D64 -1.23904 0.00047 0.00000 0.02595 0.02596 -1.21308 D65 0.04066 0.00007 0.00000 0.00004 0.00022 0.04087 D66 -0.35031 0.00021 0.00000 0.01088 0.01091 -0.33939 D67 1.73432 -0.00074 0.00000 -0.03704 -0.03711 1.69722 D68 0.00094 0.00001 0.00000 0.00081 0.00080 0.00174 D69 -1.64366 0.00124 0.00000 0.05184 0.05193 -1.59173 D70 0.49385 -0.00026 0.00000 -0.01066 -0.01072 0.48313 D71 1.68300 -0.00116 0.00000 -0.05143 -0.05134 1.63166 D72 1.29204 -0.00103 0.00000 -0.04059 -0.04064 1.25140 D73 -2.90652 -0.00197 0.00000 -0.08851 -0.08867 -2.99518 D74 1.64329 -0.00122 0.00000 -0.05066 -0.05076 1.59253 D75 -0.00132 0.00000 0.00000 0.00037 0.00038 -0.00094 D76 2.13619 -0.00150 0.00000 -0.06213 -0.06227 2.07392 D77 -0.45260 0.00033 0.00000 0.01086 0.01110 -0.44151 D78 -0.84356 0.00047 0.00000 0.02170 0.02179 -0.82177 D79 1.24107 -0.00047 0.00000 -0.02621 -0.02623 1.21484 D80 -0.49232 0.00028 0.00000 0.01163 0.01168 -0.48064 D81 -2.13692 0.00150 0.00000 0.06266 0.06281 -2.07411 D82 0.00059 0.00000 0.00000 0.00016 0.00016 0.00075 Item Value Threshold Converged? Maximum Force 0.005547 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.104476 0.001800 NO RMS Displacement 0.019024 0.001200 NO Predicted change in Energy=-8.334115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258875 0.705011 -0.285274 2 6 0 0.518619 1.455692 0.544889 3 6 0 0.478626 -1.466924 0.546435 4 6 0 1.239192 -0.737941 -0.284734 5 1 0 1.827722 1.180843 -1.102245 6 1 0 1.794535 -1.229912 -1.101388 7 6 0 -1.570487 0.687263 -0.277093 8 1 0 -1.974343 1.286580 0.549027 9 6 0 -1.587475 -0.648163 -0.276995 10 1 0 -2.007171 -1.237144 0.548579 11 1 0 0.336352 -2.544348 0.408637 12 1 0 0.406039 2.536494 0.406214 13 1 0 -1.305673 -1.233492 -1.162394 14 1 0 -1.273345 1.266556 -1.161358 15 1 0 0.058809 1.057508 1.460456 16 1 0 0.030851 -1.055467 1.462074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341891 0.000000 3 C 2.453127 2.922891 0.000000 4 C 1.443086 2.453472 1.341908 0.000000 5 H 1.103379 2.121873 3.398364 2.167123 0.000000 6 H 2.167234 3.398626 2.122054 1.103344 2.410984 7 C 2.829430 2.372868 3.085059 3.150486 3.531618 8 H 3.389392 2.498696 3.687662 3.888528 4.146515 9 C 3.151644 3.088258 2.370059 2.828103 3.961045 10 H 3.890287 3.692019 2.496396 3.388582 4.824758 11 H 3.448317 4.006508 1.095478 2.135179 4.287656 12 H 2.135372 1.095462 4.006530 3.448691 2.476776 13 H 3.332273 3.670773 2.481595 2.737188 3.956109 14 H 2.737698 2.481569 3.668498 3.331564 3.102815 15 H 2.147553 1.099200 2.717432 2.768145 3.116361 16 H 2.767770 2.717548 1.099179 2.147615 3.847800 6 7 8 9 10 6 H 0.000000 7 C 3.959596 0.000000 8 H 4.822971 1.097613 0.000000 9 C 3.529313 1.335535 2.138974 0.000000 10 H 4.144323 2.139105 2.523937 1.097549 0.000000 11 H 2.476734 3.814390 4.476051 2.786883 2.687093 12 H 4.287960 2.791633 2.692378 3.818758 4.481539 13 H 3.100811 2.131475 3.118789 1.098160 1.849200 14 H 3.955735 1.098088 1.848571 2.132352 3.119439 15 H 3.848127 2.410553 2.239841 2.939099 3.219507 16 H 3.116465 2.937022 3.215531 2.410236 2.240763 11 12 13 14 15 11 H 0.000000 12 H 5.081320 0.000000 13 H 2.623496 4.427559 0.000000 14 H 4.424816 2.624948 2.500258 0.000000 15 H 3.762541 1.849161 3.740299 2.948261 0.000000 16 H 1.849278 3.762683 2.950564 3.738330 2.113160 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 -1.247698 -0.713184 -0.322135 2 6 0 -0.525985 -1.458836 0.528632 3 6 0 -0.504613 1.463976 0.529705 4 6 0 -1.237202 0.729864 -0.321829 5 1 0 -1.790648 -1.192924 -1.154301 6 1 0 -1.772809 1.217994 -1.153828 7 6 0 1.580180 -0.677429 -0.235549 8 1 0 1.964780 -1.273862 0.601771 9 6 0 1.588677 0.658079 -0.235702 10 1 0 1.981579 1.250020 0.600868 11 1 0 -0.365420 2.542233 0.395320 12 1 0 -0.402742 -2.538950 0.393715 13 1 0 1.327814 1.241280 -1.128888 14 1 0 1.311348 -1.258923 -1.127396 15 1 0 -0.094269 -1.057400 1.456376 16 1 0 -0.079786 1.055710 1.457626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2103670 3.5389552 2.2890004 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6720728849 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.939107199338E-01 A.U. after 12 cycles Convg = 0.3459D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.34D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.78D-02 Max=2.99D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.04D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.63D-04 Max=5.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.76D-05 Max=4.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.94D-06 Max=3.86D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.98D-07 Max=3.88D-06 LinEq1: Iter= 7 NonCon= 15 RMS=9.23D-08 Max=4.86D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.07D-08 Max=6.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.32D-09 Max=5.44D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.002686437 -0.003344372 -0.001854931 2 6 0.010900437 0.004414888 0.007287593 3 6 0.010968112 -0.004860239 0.007333427 4 6 0.002738094 0.003376718 -0.001784123 5 1 -0.000028547 -0.000689753 -0.000461471 6 1 -0.000016308 0.000687799 -0.000464733 7 6 -0.015914887 -0.000985919 -0.006254224 8 1 0.000048650 -0.000029768 0.001104995 9 6 -0.016012706 0.001595563 -0.006604492 10 1 0.000053947 0.000007091 0.001104910 11 1 0.001815996 -0.002017684 0.000741808 12 1 0.001876429 0.001954872 0.000709050 13 1 0.000769057 -0.000459605 -0.000179738 14 1 0.000784596 0.000328560 -0.000261109 15 1 -0.000327321 0.000186899 -0.000212001 16 1 -0.000341985 -0.000165050 -0.000204961 ------------------------------------------------------------------- Cartesian Forces: Max 0.016012706 RMS 0.004678362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003757862 RMS 0.000981884 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -7.90D-03 DEPred=-8.33D-03 R= 9.48D-01 SS= 1.41D+00 RLast= 5.87D-01 DXNew= 8.4853D-01 1.7613D+00 Trust test= 9.48D-01 RLast= 5.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Linear search step of 0.992 exceeds DXMaxT= 0.849 but not scaled. Quintic linear search produced a step of 1.96717. Iteration 1 RMS(Cart)= 0.02906439 RMS(Int)= 0.01834045 Iteration 2 RMS(Cart)= 0.01078339 RMS(Int)= 0.00222885 Iteration 3 RMS(Cart)= 0.00005440 RMS(Int)= 0.00222797 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00222797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53581 0.00236 -0.02944 0.00000 -0.03008 2.50573 R2 2.72704 -0.00147 0.03597 0.00000 0.03638 2.76342 R3 2.08508 0.00003 0.00237 0.00000 0.00237 2.08745 R4 5.34685 0.00275 0.22385 0.00000 0.22429 5.57114 R5 5.17350 0.00121 0.06446 0.00000 0.06521 5.23871 R6 4.48407 0.00372 0.38686 0.00000 0.38422 4.86829 R7 4.72185 0.00237 0.23032 0.00000 0.23115 4.95300 R8 2.07012 0.00003 -0.00495 0.00000 -0.00603 2.06409 R9 4.68949 0.00210 0.18882 0.00000 0.18940 4.87889 R10 2.07719 -0.00007 -0.00170 0.00000 -0.00030 2.07689 R11 2.53584 0.00238 -0.02967 0.00000 -0.03022 2.50562 R12 4.47876 0.00376 0.38992 0.00000 0.38739 4.86616 R13 4.71750 0.00238 0.23079 0.00000 0.23181 4.94932 R14 2.07015 0.00003 -0.00504 0.00000 -0.00626 2.06390 R15 4.68954 0.00214 0.19299 0.00000 0.19317 4.88271 R16 2.07715 -0.00007 -0.00182 0.00000 -0.00030 2.07685 R17 2.08502 0.00003 0.00233 0.00000 0.00233 2.08735 R18 5.34434 0.00276 0.22473 0.00000 0.22514 5.56948 R19 5.17254 0.00124 0.06436 0.00000 0.06511 5.23765 R20 2.07419 0.00025 -0.00320 0.00000 -0.00368 2.07051 R21 2.52380 0.00330 -0.03800 0.00000 -0.03841 2.48538 R22 5.27542 0.00317 0.32347 0.00000 0.32354 5.59896 R23 2.07509 -0.00009 -0.00143 0.00000 -0.00165 2.07344 R24 4.55529 0.00206 0.14750 0.00000 0.14779 4.70307 R25 2.07407 0.00026 -0.00341 0.00000 -0.00391 2.07015 R26 5.26645 0.00319 0.32482 0.00000 0.32505 5.59150 R27 2.07522 -0.00007 -0.00150 0.00000 -0.00195 2.07327 R28 4.55469 0.00208 0.14886 0.00000 0.14917 4.70386 A1 2.15509 0.00071 0.03050 0.00000 0.02801 2.18310 A2 2.09580 -0.00013 -0.00224 0.00000 -0.00067 2.09514 A3 2.02475 -0.00051 -0.02184 0.00000 -0.02262 2.00213 A4 1.55088 0.00046 -0.00597 0.00000 -0.00567 1.54521 A5 1.76461 0.00038 -0.00453 0.00000 -0.00647 1.75813 A6 2.11810 -0.00021 -0.01235 0.00000 -0.01380 2.10430 A7 1.72284 -0.00001 0.00178 0.00000 0.00228 1.72512 A8 2.11011 -0.00108 -0.07523 0.00000 -0.07397 2.03614 A9 2.12976 0.00028 0.01670 0.00000 0.01145 2.14121 A10 2.14529 -0.00019 0.00548 0.00000 -0.00483 2.14046 A11 1.53524 0.00001 -0.00061 0.00000 0.00018 1.53541 A12 0.76053 -0.00036 -0.04053 0.00000 -0.04020 0.72033 A13 1.11158 -0.00051 -0.08203 0.00000 -0.08300 1.02858 A14 1.48464 0.00003 0.00178 0.00000 0.00169 1.48633 A15 2.00408 0.00007 0.00136 0.00000 -0.00601 1.99807 A16 1.81628 -0.00088 -0.12317 0.00000 -0.12232 1.69396 A17 2.11169 -0.00110 -0.07615 0.00000 -0.07501 2.03668 A18 2.12938 0.00029 0.01673 0.00000 0.01153 2.14091 A19 2.14540 -0.00020 0.00569 0.00000 -0.00504 2.14036 A20 1.53210 0.00000 -0.00176 0.00000 -0.00094 1.53116 A21 0.76117 -0.00036 -0.04082 0.00000 -0.04060 0.72058 A22 1.11429 -0.00051 -0.08185 0.00000 -0.08287 1.03143 A23 1.48320 0.00003 0.00206 0.00000 0.00185 1.48505 A24 2.00429 0.00007 0.00169 0.00000 -0.00596 1.99833 A25 1.81883 -0.00089 -0.12400 0.00000 -0.12319 1.69565 A26 2.15455 0.00072 0.03019 0.00000 0.02783 2.18238 A27 2.02496 -0.00051 -0.02181 0.00000 -0.02269 2.00227 A28 1.55269 0.00045 -0.00654 0.00000 -0.00622 1.54646 A29 1.76561 0.00038 -0.00585 0.00000 -0.00765 1.75797 A30 2.09613 -0.00013 -0.00191 0.00000 -0.00040 2.09573 A31 2.11677 -0.00022 -0.01249 0.00000 -0.01399 2.10278 A32 1.72127 -0.00002 0.00159 0.00000 0.00208 1.72335 A33 1.94624 -0.00029 -0.08601 0.00000 -0.08419 1.86205 A34 1.58979 -0.00045 0.00631 0.00000 0.00600 1.59579 A35 0.77924 0.00005 -0.04568 0.00000 -0.04381 0.73543 A36 0.83015 -0.00004 -0.04186 0.00000 -0.04195 0.78820 A37 1.91239 -0.00019 -0.01061 0.00000 -0.01063 1.90175 A38 2.14270 0.00032 0.02407 0.00000 0.01989 2.16259 A39 1.28136 -0.00037 -0.04357 0.00000 -0.04298 1.23838 A40 2.00161 -0.00003 -0.01166 0.00000 -0.02047 1.98113 A41 1.18349 -0.00038 -0.04604 0.00000 -0.04599 1.13750 A42 2.30683 -0.00043 -0.03684 0.00000 -0.03480 2.27203 A43 2.13058 -0.00010 0.01404 0.00000 0.00856 2.13914 A44 1.73364 0.00006 0.00840 0.00000 0.00960 1.74324 A45 1.21969 -0.00045 -0.05963 0.00000 -0.06020 1.15949 A46 0.71251 -0.00043 -0.04451 0.00000 -0.04437 0.66814 A47 1.89286 -0.00091 -0.10559 0.00000 -0.10561 1.78725 A48 1.91173 -0.00019 -0.01140 0.00000 -0.01136 1.90037 A49 1.58983 -0.00046 0.00620 0.00000 0.00590 1.59572 A50 1.94682 -0.00029 -0.08712 0.00000 -0.08526 1.86156 A51 0.78003 0.00005 -0.04599 0.00000 -0.04408 0.73595 A52 0.83053 -0.00004 -0.04209 0.00000 -0.04221 0.78831 A53 2.14303 0.00032 0.02468 0.00000 0.02031 2.16333 A54 2.30713 -0.00044 -0.03778 0.00000 -0.03569 2.27144 A55 2.12897 -0.00009 0.01321 0.00000 0.00813 2.13710 A56 1.73198 0.00005 0.00703 0.00000 0.00830 1.74028 A57 1.28053 -0.00038 -0.04504 0.00000 -0.04443 1.23610 A58 2.00266 -0.00004 -0.01084 0.00000 -0.02022 1.98244 A59 1.18460 -0.00039 -0.04625 0.00000 -0.04621 1.13839 A60 1.22234 -0.00044 -0.05811 0.00000 -0.05905 1.16329 A61 0.71362 -0.00044 -0.04470 0.00000 -0.04460 0.66902 A62 1.89586 -0.00091 -0.10479 0.00000 -0.10515 1.79072 D1 -1.03634 -0.00060 -0.04204 0.00000 -0.04365 -1.07999 D2 -2.93868 0.00009 0.01048 0.00000 0.00919 -2.92949 D3 0.30450 -0.00191 -0.18577 0.00000 -0.18638 0.11812 D4 1.96822 0.00004 0.00864 0.00000 0.00833 1.97656 D5 0.06588 0.00073 0.06116 0.00000 0.06117 0.12706 D6 -2.97412 -0.00127 -0.13509 0.00000 -0.13440 -3.10852 D7 -0.00019 -0.00001 -0.00050 0.00000 -0.00052 -0.00070 D8 3.00941 0.00063 0.05005 0.00000 0.05064 3.06005 D9 0.83323 0.00078 0.07560 0.00000 0.07679 0.91001 D10 1.16899 0.00061 0.05903 0.00000 0.05986 1.22885 D11 -3.00987 -0.00064 -0.05076 0.00000 -0.05139 -3.06126 D12 -0.00028 0.00000 -0.00021 0.00000 -0.00023 -0.00051 D13 -2.17646 0.00015 0.02534 0.00000 0.02592 -2.15054 D14 -1.84070 -0.00002 0.00877 0.00000 0.00899 -1.83170 D15 -0.83327 -0.00078 -0.07574 0.00000 -0.07695 -0.91022 D16 2.17632 -0.00014 -0.02519 0.00000 -0.02579 2.15053 D17 0.00014 0.00000 0.00036 0.00000 0.00036 0.00050 D18 0.33591 -0.00016 -0.01621 0.00000 -0.01657 0.31934 D19 -1.16827 -0.00062 -0.05877 0.00000 -0.05973 -1.22800 D20 1.84133 0.00003 -0.00822 0.00000 -0.00857 1.83275 D21 -0.33485 0.00017 0.01733 0.00000 0.01758 -0.31728 D22 0.00091 0.00001 0.00077 0.00000 0.00065 0.00156 D23 2.20075 0.00003 0.00172 0.00000 0.00005 2.20081 D24 -0.00030 -0.00001 -0.00076 0.00000 -0.00082 -0.00112 D25 2.78238 -0.00014 -0.00841 0.00000 -0.00644 2.77595 D26 1.77425 0.00051 0.01173 0.00000 0.01438 1.78863 D27 -1.98631 -0.00034 -0.03337 0.00000 -0.03530 -2.02161 D28 2.09582 -0.00038 -0.03586 0.00000 -0.03617 2.05965 D29 -1.40468 -0.00051 -0.04350 0.00000 -0.04179 -1.44647 D30 -2.41282 0.00013 -0.02337 0.00000 -0.02097 -2.43378 D31 -1.92743 0.00029 0.01005 0.00000 0.00711 -1.92032 D32 1.03976 0.00060 0.04321 0.00000 0.04461 1.08437 D33 -1.96470 -0.00004 -0.00774 0.00000 -0.00766 -1.97236 D34 2.93858 -0.00010 -0.01161 0.00000 -0.01035 2.92823 D35 -0.06588 -0.00074 -0.06257 0.00000 -0.06262 -0.12850 D36 -0.30544 0.00193 0.18738 0.00000 0.18798 -0.11746 D37 2.97329 0.00128 0.13643 0.00000 0.13571 3.10900 D38 -0.00030 -0.00001 -0.00076 0.00000 -0.00082 -0.00112 D39 -2.20191 -0.00004 -0.00344 0.00000 -0.00178 -2.20369 D40 -2.78170 0.00014 0.00865 0.00000 0.00664 -2.77505 D41 -1.77248 -0.00051 -0.01145 0.00000 -0.01421 -1.78669 D42 -2.09749 0.00037 0.03478 0.00000 0.03504 -2.06244 D43 1.98409 0.00034 0.03210 0.00000 0.03408 2.01817 D44 1.40430 0.00052 0.04419 0.00000 0.04251 1.44681 D45 2.41351 -0.00013 0.02409 0.00000 0.02165 2.43517 D46 -1.10309 -0.00064 -0.05805 0.00000 -0.05314 -1.15623 D47 0.38042 0.00011 -0.02065 0.00000 -0.01981 0.36060 D48 0.00015 0.00000 0.00039 0.00000 0.00040 0.00055 D49 2.03676 -0.00058 -0.09408 0.00000 -0.09447 1.94229 D50 0.34129 0.00002 -0.01950 0.00000 -0.01960 0.32169 D51 -1.25219 0.00104 0.08108 0.00000 0.08132 -1.17086 D52 0.82267 -0.00013 -0.04216 0.00000 -0.04259 0.78008 D53 0.00102 0.00001 0.00084 0.00000 0.00081 0.00183 D54 -0.37925 -0.00010 0.02188 0.00000 0.02103 -0.35822 D55 1.65736 -0.00069 -0.07259 0.00000 -0.07384 1.58352 D56 -0.03811 -0.00009 0.00199 0.00000 0.00103 -0.03709 D57 -1.63159 0.00094 0.10257 0.00000 0.10195 -1.52964 D58 0.44327 -0.00024 -0.02067 0.00000 -0.02197 0.42130 D59 -1.65533 0.00069 0.07258 0.00000 0.07376 -1.58157 D60 -2.03560 0.00058 0.09362 0.00000 0.09398 -1.94162 D61 0.00101 -0.00001 -0.00085 0.00000 -0.00089 0.00012 D62 -1.69446 0.00059 0.07373 0.00000 0.07398 -1.62048 D63 2.99525 0.00162 0.17431 0.00000 0.17490 -3.11304 D64 -1.21308 0.00044 0.05107 0.00000 0.05098 -1.16209 D65 0.04087 0.00011 0.00043 0.00000 0.00133 0.04220 D66 -0.33939 0.00000 0.02147 0.00000 0.02154 -0.31785 D67 1.69722 -0.00059 -0.07300 0.00000 -0.07332 1.62389 D68 0.00174 0.00001 0.00158 0.00000 0.00154 0.00329 D69 -1.59173 0.00104 0.10216 0.00000 0.10247 -1.48927 D70 0.48313 -0.00014 -0.02108 0.00000 -0.02145 0.46168 D71 1.63166 -0.00093 -0.10099 0.00000 -0.10037 1.53129 D72 1.25140 -0.00104 -0.07995 0.00000 -0.08015 1.17124 D73 -2.99518 -0.00163 -0.17442 0.00000 -0.17502 3.11298 D74 1.59253 -0.00103 -0.09985 0.00000 -0.10015 1.49238 D75 -0.00094 0.00000 0.00074 0.00000 0.00077 -0.00018 D76 2.07392 -0.00118 -0.12250 0.00000 -0.12315 1.95077 D77 -0.44151 0.00025 0.02183 0.00000 0.02310 -0.41840 D78 -0.82177 0.00014 0.04287 0.00000 0.04332 -0.77845 D79 1.21484 -0.00045 -0.05160 0.00000 -0.05155 1.16328 D80 -0.48064 0.00015 0.02297 0.00000 0.02332 -0.45732 D81 -2.07411 0.00118 0.12356 0.00000 0.12424 -1.94987 D82 0.00075 0.00000 0.00032 0.00000 0.00032 0.00107 Item Value Threshold Converged? Maximum Force 0.003758 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.205278 0.001800 NO RMS Displacement 0.037418 0.001200 NO Predicted change in Energy=-7.051112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268588 0.714257 -0.272821 2 6 0 0.602601 1.485906 0.575252 3 6 0 0.562594 -1.499563 0.577816 4 6 0 1.248855 -0.747947 -0.271993 5 1 0 1.834657 1.168012 -1.105818 6 1 0 1.801970 -1.217871 -1.104656 7 6 0 -1.679116 0.678587 -0.307214 8 1 0 -2.011068 1.293676 0.536558 9 6 0 -1.696062 -0.636511 -0.307929 10 1 0 -2.043648 -1.244329 0.534576 11 1 0 0.416520 -2.571932 0.431124 12 1 0 0.486902 2.561934 0.427502 13 1 0 -1.333269 -1.229402 -1.156781 14 1 0 -1.301431 1.264793 -1.154325 15 1 0 0.050795 1.082432 1.435841 16 1 0 0.022238 -1.079486 1.437697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325975 0.000000 3 C 2.474472 2.985738 0.000000 4 C 1.462337 2.474988 1.325917 0.000000 5 H 1.104632 2.108320 3.401283 2.170098 0.000000 6 H 2.170153 3.401615 2.108581 1.104578 2.386107 7 C 2.948120 2.576188 3.248519 3.257184 3.636468 8 H 3.427384 2.621015 3.798372 3.930532 4.183634 9 C 3.258060 3.250925 2.575059 2.947244 4.044614 10 H 3.931775 3.802430 2.619067 3.426007 4.852992 11 H 3.467073 4.064658 1.092167 2.124636 4.284914 12 H 2.124946 1.092269 4.064982 3.467733 2.471949 13 H 3.365836 3.757716 2.583818 2.771645 3.973154 14 H 2.772207 2.581795 3.757202 3.366540 3.137955 15 H 2.130282 1.099043 2.768546 2.775307 3.106368 16 H 2.774306 2.768008 1.099020 2.130152 3.847802 6 7 8 9 10 6 H 0.000000 7 C 4.043565 0.000000 8 H 4.851877 1.095664 0.000000 9 C 3.634416 1.315207 2.130260 0.000000 10 H 4.180497 2.130516 2.538215 1.095478 0.000000 11 H 2.472160 3.937347 4.565876 2.958894 2.797437 12 H 4.285304 2.962842 2.803609 3.941603 4.571956 13 H 3.135693 2.117025 3.113316 1.097128 1.834543 14 H 3.974567 1.097215 1.833986 2.118272 3.114316 15 H 3.848654 2.488759 2.259339 3.007824 3.257727 16 H 3.106470 3.005018 3.252427 2.489174 2.260682 11 12 13 14 15 11 H 0.000000 12 H 5.134349 0.000000 13 H 2.717644 4.494130 0.000000 14 H 4.492823 2.717146 2.494400 0.000000 15 H 3.807569 1.842787 3.739238 2.927581 0.000000 16 H 1.842835 3.807406 2.931073 3.737154 2.162107 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 -1.248187 -0.727107 -0.350783 2 6 0 -0.625016 -1.491642 0.535419 3 6 0 -0.614740 1.494079 0.536962 4 6 0 -1.242992 0.735220 -0.350445 5 1 0 -1.760377 -1.186915 -1.214755 6 1 0 -1.751400 1.199175 -1.214367 7 6 0 1.696036 -0.662175 -0.213878 8 1 0 1.984457 -1.273479 0.648445 9 6 0 1.699994 0.653025 -0.215079 10 1 0 1.992006 1.264723 0.645518 11 1 0 -0.470996 2.567765 0.397805 12 1 0 -0.490294 -2.566547 0.395845 13 1 0 1.381302 1.241822 -1.084241 14 1 0 1.374032 -1.252564 -1.080847 15 1 0 -0.128170 -1.082239 1.426165 16 1 0 -0.121141 1.079857 1.427257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1069591 3.2465525 2.1433751 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2147765527 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.873231344251E-01 A.U. after 12 cycles Convg = 0.5369D-08 -V/T = 1.0041 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.23D-01 Max=3.56D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.17D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.49D-04 Max=3.60D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.85D-05 Max=2.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.88D-06 Max=2.80D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.02D-07 Max=3.61D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.99D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.18D-09 Max=4.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.80 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.011793934 -0.019293516 -0.010151351 2 6 -0.010680605 0.004212912 0.008671401 3 6 -0.010895493 -0.003961376 0.008627951 4 6 0.012305520 0.019129904 -0.010120315 5 1 0.000380878 -0.000910681 -0.000325385 6 1 0.000402577 0.000881103 -0.000328317 7 6 -0.002984159 0.019886684 -0.001365714 8 1 -0.003454685 0.000224567 0.001792253 9 6 -0.003375620 -0.019549148 -0.001708061 10 1 -0.003477503 -0.000181012 0.001836258 11 1 0.004363838 -0.004991904 0.001953740 12 1 0.004473624 0.004774457 0.001896208 13 1 -0.001224361 -0.001020618 -0.002660179 14 1 -0.001211223 0.000852692 -0.002668913 15 1 0.001791067 0.000669078 0.002254433 16 1 0.001792212 -0.000723141 0.002295989 ------------------------------------------------------------------- Cartesian Forces: Max 0.019886684 RMS 0.007383069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019895277 RMS 0.002524475 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00017 0.00095 0.00099 0.00172 0.00265 Eigenvalues --- 0.00413 0.00424 0.00718 0.00739 0.00985 Eigenvalues --- 0.01121 0.01142 0.01246 0.01324 0.01867 Eigenvalues --- 0.02289 0.02336 0.02434 0.02810 0.03957 Eigenvalues --- 0.04451 0.04945 0.05627 0.05811 0.07078 Eigenvalues --- 0.07195 0.08591 0.09143 0.26091 0.26736 Eigenvalues --- 0.29639 0.30045 0.30618 0.30733 0.32830 Eigenvalues --- 0.32878 0.34355 0.35489 0.42279 0.59218 Eigenvalues --- 0.59837 0.80632 RFO step: Lambda=-5.69136475D-03 EMin= 1.66555168D-04 Quintic linear search produced a step of 0.01086. Iteration 1 RMS(Cart)= 0.02908846 RMS(Int)= 0.00163856 Iteration 2 RMS(Cart)= 0.00113845 RMS(Int)= 0.00027734 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00027733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50573 0.01317 -0.00033 0.02146 0.02087 2.52660 R2 2.76342 -0.00948 0.00039 -0.02873 -0.02856 2.73486 R3 2.08745 0.00007 0.00003 -0.00020 -0.00017 2.08728 R4 5.57114 0.00324 0.00244 0.13316 0.13565 5.70678 R5 5.23871 0.00294 0.00071 0.12625 0.12698 5.36569 R6 4.86829 -0.00109 0.00417 0.09853 0.10287 4.97116 R7 4.95300 0.00046 0.00251 0.14906 0.15172 5.10472 R8 2.06409 0.00269 -0.00007 0.00790 0.00803 2.07212 R9 4.87889 0.00057 0.00206 0.08882 0.09082 4.96971 R10 2.07689 -0.00019 0.00000 -0.00154 -0.00150 2.07539 R11 2.50562 0.01327 -0.00033 0.02157 0.02100 2.52662 R12 4.86616 -0.00109 0.00421 0.09823 0.10261 4.96876 R13 4.94932 0.00047 0.00252 0.14844 0.15112 5.10044 R14 2.06390 0.00273 -0.00007 0.00806 0.00820 2.07209 R15 4.88271 0.00050 0.00210 0.08757 0.08963 4.97234 R16 2.07685 -0.00018 0.00000 -0.00150 -0.00146 2.07539 R17 2.08735 0.00007 0.00003 -0.00012 -0.00009 2.08726 R18 5.56948 0.00321 0.00244 0.13257 0.13505 5.70453 R19 5.23765 0.00304 0.00071 0.12625 0.12700 5.36465 R20 2.07051 0.00263 -0.00004 0.00419 0.00408 2.07458 R21 2.48538 0.01990 -0.00042 0.02675 0.02656 2.51194 R22 5.59896 0.00257 0.00351 0.21685 0.22015 5.81912 R23 2.07344 0.00132 -0.00002 0.00233 0.00228 2.07572 R24 4.70307 0.00192 0.00160 0.07145 0.07300 4.77607 R25 2.07015 0.00270 -0.00004 0.00452 0.00441 2.07456 R26 5.59150 0.00264 0.00353 0.21850 0.22180 5.81330 R27 2.07327 0.00142 -0.00002 0.00250 0.00247 2.07574 R28 4.70386 0.00195 0.00162 0.07209 0.07365 4.77751 A1 2.18310 0.00115 0.00030 -0.00347 -0.00296 2.18014 A2 2.09514 0.00037 -0.00001 0.00074 0.00049 2.09563 A3 2.00213 -0.00147 -0.00025 0.00390 0.00354 2.00567 A4 1.54521 0.00263 -0.00006 0.00550 0.00535 1.55056 A5 1.75813 0.00259 -0.00007 0.00088 0.00081 1.75894 A6 2.10430 -0.00010 -0.00015 0.01447 0.01430 2.11860 A7 1.72512 -0.00011 0.00002 0.02306 0.02290 1.74802 A8 2.03614 -0.00048 -0.00080 0.00514 0.00432 2.04046 A9 2.14121 -0.00023 0.00012 -0.00907 -0.01070 2.13052 A10 2.14046 -0.00016 -0.00005 0.00869 0.00798 2.14844 A11 1.53541 0.00119 0.00000 0.06938 0.06953 1.60494 A12 0.72033 0.00088 -0.00044 -0.01337 -0.01361 0.70672 A13 1.02858 0.00085 -0.00090 -0.00718 -0.00810 1.02048 A14 1.48633 0.00095 0.00002 0.07096 0.07167 1.55800 A15 1.99807 0.00052 -0.00007 0.00695 0.00614 2.00421 A16 1.69396 0.00173 -0.00133 -0.01667 -0.01802 1.67594 A17 2.03668 -0.00050 -0.00081 0.00505 0.00421 2.04089 A18 2.14091 -0.00015 0.00013 -0.00871 -0.01037 2.13055 A19 2.14036 -0.00022 -0.00005 0.00873 0.00799 2.14835 A20 1.53116 0.00121 -0.00001 0.07040 0.07054 1.60170 A21 0.72058 0.00087 -0.00044 -0.01340 -0.01365 0.70692 A22 1.03143 0.00084 -0.00090 -0.00714 -0.00804 1.02338 A23 1.48505 0.00090 0.00002 0.07132 0.07205 1.55710 A24 1.99833 0.00051 -0.00006 0.00680 0.00594 2.00427 A25 1.69565 0.00175 -0.00134 -0.01626 -0.01762 1.67802 A26 2.18238 0.00123 0.00030 -0.00290 -0.00238 2.18000 A27 2.00227 -0.00150 -0.00025 0.00379 0.00342 2.00569 A28 1.54646 0.00267 -0.00007 0.00565 0.00550 1.55196 A29 1.75797 0.00271 -0.00008 0.00148 0.00140 1.75937 A30 2.09573 0.00032 0.00000 0.00027 0.00002 2.09575 A31 2.10278 -0.00012 -0.00015 0.01431 0.01414 2.11692 A32 1.72335 -0.00014 0.00002 0.02290 0.02273 1.74608 A33 1.86205 0.00273 -0.00091 0.02063 0.01972 1.88176 A34 1.59579 -0.00264 0.00007 -0.00574 -0.00559 1.59020 A35 0.73543 0.00227 -0.00048 -0.02112 -0.02139 0.71404 A36 0.78820 0.00202 -0.00046 -0.01319 -0.01362 0.77458 A37 1.90175 -0.00094 -0.00012 -0.01188 -0.01173 1.89002 A38 2.16259 -0.00017 0.00022 -0.01499 -0.01474 2.14786 A39 1.23838 0.00056 -0.00047 0.03491 0.03429 1.27267 A40 1.98113 0.00098 -0.00022 0.01586 0.01548 1.99662 A41 1.13750 0.00020 -0.00050 0.02734 0.02709 1.16459 A42 2.27203 -0.00072 -0.00038 -0.02973 -0.02993 2.24209 A43 2.13914 -0.00082 0.00009 -0.00055 -0.00053 2.13861 A44 1.74324 -0.00067 0.00010 -0.00530 -0.00524 1.73800 A45 1.15949 0.00044 -0.00065 0.01024 0.00973 1.16922 A46 0.66814 0.00024 -0.00048 -0.02390 -0.02440 0.64374 A47 1.78725 0.00061 -0.00115 -0.00954 -0.01071 1.77654 A48 1.90037 -0.00093 -0.00012 -0.01150 -0.01135 1.88902 A49 1.59572 -0.00266 0.00006 -0.00542 -0.00526 1.59046 A50 1.86156 0.00275 -0.00093 0.02047 0.01955 1.88111 A51 0.73595 0.00231 -0.00048 -0.02110 -0.02137 0.71459 A52 0.78831 0.00203 -0.00046 -0.01310 -0.01353 0.77478 A53 2.16333 -0.00021 0.00022 -0.01561 -0.01538 2.14796 A54 2.27144 -0.00071 -0.00039 -0.02947 -0.02969 2.24176 A55 2.13710 -0.00060 0.00009 0.00119 0.00125 2.13836 A56 1.74028 -0.00066 0.00009 -0.00495 -0.00490 1.73538 A57 1.23610 0.00056 -0.00048 0.03494 0.03430 1.27040 A58 1.98244 0.00080 -0.00022 0.01474 0.01434 1.99678 A59 1.13839 0.00018 -0.00050 0.02681 0.02657 1.16496 A60 1.16329 0.00033 -0.00064 0.00936 0.00888 1.17216 A61 0.66902 0.00023 -0.00048 -0.02408 -0.02458 0.64444 A62 1.79072 0.00055 -0.00114 -0.01018 -0.01134 1.77938 D1 -1.07999 -0.00125 -0.00047 -0.00123 -0.00140 -1.08139 D2 -2.92949 -0.00234 0.00010 -0.09487 -0.09437 -3.02387 D3 0.11812 -0.00049 -0.00202 -0.00498 -0.00688 0.11123 D4 1.97656 -0.00051 0.00009 0.01659 0.01686 1.99341 D5 0.12706 -0.00160 0.00066 -0.07705 -0.07612 0.05094 D6 -3.10852 0.00025 -0.00146 0.01285 0.01137 -3.09715 D7 -0.00070 0.00000 -0.00001 0.00017 0.00016 -0.00054 D8 3.06005 0.00078 0.00055 0.01685 0.01729 3.07734 D9 0.91001 -0.00011 0.00083 -0.00342 -0.00274 0.90727 D10 1.22885 -0.00001 0.00065 -0.01138 -0.01070 1.21815 D11 -3.06126 -0.00077 -0.00056 -0.01670 -0.01715 -3.07841 D12 -0.00051 0.00000 0.00000 -0.00002 -0.00002 -0.00053 D13 -2.15054 -0.00088 0.00028 -0.02029 -0.02005 -2.17060 D14 -1.83170 -0.00078 0.00010 -0.02825 -0.02801 -1.85972 D15 -0.91022 0.00012 -0.00084 0.00369 0.00301 -0.90721 D16 2.15053 0.00089 -0.00028 0.02038 0.02014 2.17067 D17 0.00050 0.00001 0.00000 0.00010 0.00011 0.00061 D18 0.31934 0.00011 -0.00018 -0.00786 -0.00785 0.31149 D19 -1.22800 -0.00001 -0.00065 0.01145 0.01077 -1.21722 D20 1.83275 0.00077 -0.00009 0.02814 0.02790 1.86066 D21 -0.31728 -0.00012 0.00019 0.00786 0.00787 -0.30941 D22 0.00156 -0.00002 0.00001 -0.00010 -0.00009 0.00147 D23 2.20081 -0.00054 0.00000 -0.01341 -0.01340 2.18740 D24 -0.00112 0.00000 -0.00001 -0.00024 -0.00026 -0.00138 D25 2.77595 -0.00071 -0.00007 -0.01812 -0.01870 2.75725 D26 1.78863 0.00133 0.00016 0.00060 0.00072 1.78936 D27 -2.02161 -0.00060 -0.00038 -0.00100 -0.00128 -2.02290 D28 2.05965 -0.00007 -0.00039 0.01217 0.01186 2.07151 D29 -1.44647 -0.00077 -0.00045 -0.00571 -0.00658 -1.45305 D30 -2.43378 0.00126 -0.00023 0.01301 0.01284 -2.42094 D31 -1.92032 0.00028 0.00008 -0.00714 -0.00673 -1.92705 D32 1.08437 0.00120 0.00048 0.00068 0.00085 1.08522 D33 -1.97236 0.00046 -0.00008 -0.01698 -0.01724 -1.98960 D34 2.92823 0.00236 -0.00011 0.09578 0.09527 3.02350 D35 -0.12850 0.00162 -0.00068 0.07812 0.07718 -0.05132 D36 -0.11746 0.00048 0.00204 0.00437 0.00630 -0.11117 D37 3.10900 -0.00026 0.00147 -0.01328 -0.01180 3.09720 D38 -0.00112 0.00000 -0.00001 -0.00024 -0.00026 -0.00138 D39 -2.20369 0.00057 -0.00002 0.01350 0.01348 -2.19021 D40 -2.77505 0.00069 0.00007 0.01785 0.01843 -2.75662 D41 -1.78669 -0.00137 -0.00015 -0.00119 -0.00131 -1.78801 D42 -2.06244 0.00007 0.00038 -0.01258 -0.01229 -2.07473 D43 2.01817 0.00064 0.00037 0.00117 0.00146 2.01963 D44 1.44681 0.00076 0.00046 0.00552 0.00641 1.45321 D45 2.43517 -0.00130 0.00024 -0.01352 -0.01334 2.42183 D46 -1.15623 0.00000 -0.00058 0.00070 -0.00013 -1.15636 D47 0.36060 0.00160 -0.00022 -0.00594 -0.00612 0.35448 D48 0.00055 0.00000 0.00000 0.00010 0.00010 0.00066 D49 1.94229 0.00140 -0.00103 0.01701 0.01600 1.95829 D50 0.32169 0.00125 -0.00021 -0.00029 -0.00029 0.32140 D51 -1.17086 0.00165 0.00088 0.00225 0.00321 -1.16765 D52 0.78008 0.00159 -0.00046 -0.01381 -0.01421 0.76587 D53 0.00183 0.00001 0.00001 0.00016 0.00017 0.00200 D54 -0.35822 -0.00160 0.00023 0.00620 0.00640 -0.35182 D55 1.58352 -0.00020 -0.00080 0.02311 0.02230 1.60581 D56 -0.03709 -0.00035 0.00001 0.00582 0.00601 -0.03108 D57 -1.52964 0.00006 0.00111 0.00836 0.00951 -1.52013 D58 0.42130 0.00000 -0.00024 -0.00771 -0.00792 0.41339 D59 -1.58157 0.00020 0.00080 -0.02298 -0.02217 -1.60374 D60 -1.94162 -0.00140 0.00102 -0.01694 -0.01594 -1.95756 D61 0.00012 0.00000 -0.00001 -0.00003 -0.00004 0.00008 D62 -1.62048 -0.00015 0.00080 -0.01733 -0.01633 -1.63682 D63 -3.11304 0.00026 0.00190 -0.01479 -0.01283 -3.12587 D64 -1.16209 0.00019 0.00055 -0.03085 -0.03026 -1.19235 D65 0.04220 0.00037 0.00001 -0.00542 -0.00558 0.03662 D66 -0.31785 -0.00123 0.00023 0.00063 0.00065 -0.31720 D67 1.62389 0.00017 -0.00080 0.01753 0.01654 1.64043 D68 0.00329 0.00002 0.00002 0.00024 0.00025 0.00354 D69 -1.48927 0.00042 0.00111 0.00278 0.00375 -1.48551 D70 0.46168 0.00036 -0.00023 -0.01329 -0.01367 0.44801 D71 1.53129 -0.00007 -0.00109 -0.00823 -0.00936 1.52193 D72 1.17124 -0.00167 -0.00087 -0.00218 -0.00313 1.16811 D73 3.11298 -0.00027 -0.00190 0.01472 0.01276 3.12574 D74 1.49238 -0.00042 -0.00109 -0.00257 -0.00353 1.48885 D75 -0.00018 -0.00002 0.00001 -0.00003 -0.00002 -0.00020 D76 1.95077 -0.00008 -0.00134 -0.01610 -0.01745 1.93332 D77 -0.41840 0.00002 0.00025 0.00810 0.00832 -0.41008 D78 -0.77845 -0.00158 0.00047 0.01415 0.01455 -0.76390 D79 1.16328 -0.00018 -0.00056 0.03105 0.03045 1.19373 D80 -0.45732 -0.00033 0.00025 0.01376 0.01416 -0.44316 D81 -1.94987 0.00007 0.00135 0.01630 0.01766 -1.93221 D82 0.00107 0.00001 0.00000 0.00023 0.00024 0.00131 Item Value Threshold Converged? Maximum Force 0.019895 0.000450 NO RMS Force 0.002524 0.000300 NO Maximum Displacement 0.170188 0.001800 NO RMS Displacement 0.029891 0.001200 NO Predicted change in Energy=-3.797776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290199 0.706590 -0.282602 2 6 0 0.615470 1.481592 0.572812 3 6 0 0.575358 -1.495647 0.575132 4 6 0 1.270512 -0.740499 -0.281700 5 1 0 1.871454 1.163549 -1.103176 6 1 0 1.838661 -1.214137 -1.101981 7 6 0 -1.729454 0.686527 -0.315661 8 1 0 -2.078685 1.289330 0.532796 9 6 0 -1.746407 -0.642624 -0.316648 10 1 0 -2.110955 -1.237669 0.530828 11 1 0 0.506580 -2.584736 0.468000 12 1 0 0.576795 2.572045 0.464335 13 1 0 -1.381301 -1.237189 -1.165025 14 1 0 -1.349177 1.273078 -1.162938 15 1 0 0.055322 1.083132 1.429324 16 1 0 0.026755 -1.080789 1.431332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337019 0.000000 3 C 2.469120 2.977510 0.000000 4 C 1.447223 2.469202 1.337030 0.000000 5 H 1.104541 2.118391 3.401163 2.159016 0.000000 6 H 2.159024 3.401188 2.118464 1.104530 2.377912 7 C 3.019900 2.630623 3.296597 3.322251 3.716755 8 H 3.514802 2.701302 3.847315 4.000091 4.277361 9 C 3.323028 3.298771 2.629356 3.018709 4.119442 10 H 4.001207 3.850913 2.699035 3.513075 4.929036 11 H 3.465587 4.069136 1.096505 2.132335 4.287320 12 H 2.132318 1.096517 4.069201 3.465654 2.473276 13 H 3.419629 3.794594 2.631247 2.838852 4.043239 14 H 2.839402 2.629855 3.793489 3.419626 3.223047 15 H 2.144154 1.098249 2.765897 2.780274 3.117428 16 H 2.780033 2.765762 1.098249 2.144110 3.855346 6 7 8 9 10 6 H 0.000000 7 C 4.118527 0.000000 8 H 4.928026 1.097822 0.000000 9 C 3.714308 1.329259 2.136448 0.000000 10 H 4.273884 2.136497 2.527206 1.097811 0.000000 11 H 2.473423 4.039200 4.657916 3.076268 2.944491 12 H 4.287286 3.079343 2.949850 4.042437 4.662869 13 H 3.220662 2.131505 3.122858 1.098433 1.846161 14 H 4.043793 1.098422 1.846066 2.131645 3.122980 15 H 3.855548 2.527388 2.323846 3.045140 3.299419 16 H 3.117444 3.042969 3.295104 2.528147 2.324935 11 12 13 14 15 11 H 0.000000 12 H 5.157261 0.000000 13 H 2.836679 4.582491 0.000000 14 H 4.581105 2.836318 2.510474 0.000000 15 H 3.818512 1.849325 3.765425 2.954406 0.000000 16 H 1.849351 3.818484 2.957728 3.763524 2.164110 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 -1.271747 -0.720623 -0.359726 2 6 0 -0.641176 -1.487899 0.535420 3 6 0 -0.633194 1.489601 0.536776 4 6 0 -1.267664 0.726595 -0.359282 5 1 0 -1.797896 -1.184213 -1.213109 6 1 0 -1.790725 1.193689 -1.212638 7 6 0 1.744078 -0.668059 -0.211977 8 1 0 2.048325 -1.266655 0.656545 9 6 0 1.746810 0.661197 -0.213449 10 1 0 2.053563 1.260545 0.653659 11 1 0 -0.569805 2.579315 0.432723 12 1 0 -0.584388 -2.577924 0.430685 13 1 0 1.426802 1.251384 -1.082832 14 1 0 1.421523 -1.259082 -1.079837 15 1 0 -0.137619 -1.083014 1.423479 16 1 0 -0.132424 1.081090 1.424750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1079926 3.1003430 2.0821481 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3674161213 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.834529285019E-01 A.U. after 11 cycles Convg = 0.5508D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.35D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.23D-03 Max=2.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.56D-04 Max=3.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.02D-05 Max=3.05D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.92D-06 Max=2.95D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.90D-07 Max=3.39D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.73D-08 Max=3.27D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.61D-09 Max=3.99D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.002047433 -0.000242482 -0.000491270 2 6 0.000851799 0.000826646 0.000649154 3 6 0.000816843 -0.000846016 0.000625426 4 6 0.002041631 0.000199854 -0.000466835 5 1 0.000153821 0.000044066 0.000077507 6 1 0.000151879 -0.000052391 0.000078641 7 6 -0.002571213 -0.000173725 -0.000663779 8 1 -0.001566929 -0.000293318 -0.000083887 9 6 -0.002557879 0.000264874 -0.000712029 10 1 -0.001557199 0.000330667 -0.000083662 11 1 0.001774649 -0.000961747 0.000856744 12 1 0.001786619 0.000905853 0.000845757 13 1 -0.001129539 0.000063423 -0.000539230 14 1 -0.001134756 -0.000049706 -0.000555690 15 1 0.000446403 0.000150404 0.000227766 16 1 0.000446440 -0.000166402 0.000235388 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571213 RMS 0.000969747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001375111 RMS 0.000296818 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -3.87D-03 DEPred=-3.80D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 5.82D-01 DXNew= 1.4270D+00 1.7464D+00 Trust test= 1.02D+00 RLast= 5.82D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00069 0.00070 0.00141 0.00209 Eigenvalues --- 0.00298 0.00300 0.00667 0.00692 0.00958 Eigenvalues --- 0.01087 0.01098 0.01224 0.01316 0.01948 Eigenvalues --- 0.02284 0.02336 0.02428 0.02835 0.04032 Eigenvalues --- 0.04497 0.05051 0.05626 0.05813 0.07161 Eigenvalues --- 0.07196 0.08760 0.09261 0.26319 0.26948 Eigenvalues --- 0.29233 0.29363 0.30029 0.30685 0.32405 Eigenvalues --- 0.32467 0.34620 0.35502 0.44827 0.57152 Eigenvalues --- 0.57875 0.77111 RFO step: Lambda=-2.45697715D-03 EMin= 1.98121011D-04 Quintic linear search produced a step of 0.64965. Iteration 1 RMS(Cart)= 0.03950795 RMS(Int)= 0.01577223 Iteration 2 RMS(Cart)= 0.00968687 RMS(Int)= 0.00071031 Iteration 3 RMS(Cart)= 0.00002932 RMS(Int)= 0.00070920 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00070920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52660 0.00075 0.01356 -0.01496 -0.00269 2.52391 R2 2.73486 0.00042 -0.01855 0.02092 0.00170 2.73655 R3 2.08728 0.00004 -0.00011 0.00062 0.00051 2.08779 R4 5.70678 0.00096 0.08812 0.19165 0.27952 5.98631 R5 5.36569 0.00079 0.08249 0.15394 0.23616 5.60185 R6 4.97116 0.00070 0.06683 0.16056 0.22766 5.19881 R7 5.10472 0.00093 0.09857 0.19216 0.29081 5.39553 R8 2.07212 0.00007 0.00522 -0.00386 0.00138 2.07350 R9 4.96971 0.00059 0.05900 0.09429 0.15397 5.12367 R10 2.07539 0.00000 -0.00098 0.00055 0.00097 2.07636 R11 2.52662 0.00074 0.01364 -0.01506 -0.00263 2.52399 R12 4.96876 0.00070 0.06666 0.16023 0.22716 5.19592 R13 5.10044 0.00093 0.09817 0.19095 0.28925 5.38969 R14 2.07209 0.00008 0.00532 -0.00395 0.00138 2.07347 R15 4.97234 0.00058 0.05823 0.09467 0.15352 5.12585 R16 2.07539 0.00000 -0.00095 0.00051 0.00098 2.07637 R17 2.08726 0.00004 -0.00006 0.00058 0.00052 2.08778 R18 5.70453 0.00096 0.08773 0.19132 0.27876 5.98329 R19 5.36465 0.00078 0.08251 0.15287 0.23527 5.59993 R20 2.07458 0.00008 0.00265 -0.00238 -0.00010 2.07448 R21 2.51194 0.00075 0.01725 -0.02007 -0.00214 2.50980 R22 5.81912 0.00137 0.14302 0.16822 0.31099 6.13011 R23 2.07572 0.00002 0.00148 -0.00165 -0.00066 2.07506 R24 4.77607 0.00056 0.04742 0.00169 0.04931 4.82538 R25 2.07456 0.00008 0.00286 -0.00257 -0.00008 2.07448 R26 5.81330 0.00138 0.14409 0.16747 0.31133 6.12463 R27 2.07574 0.00002 0.00160 -0.00179 -0.00060 2.07513 R28 4.77751 0.00057 0.04785 0.00138 0.04942 4.82692 A1 2.18014 -0.00001 -0.00192 0.00797 0.00612 2.18627 A2 2.09563 -0.00001 0.00032 -0.00182 -0.00127 2.09436 A3 2.00567 0.00002 0.00230 -0.00507 -0.00359 2.00208 A4 1.55056 0.00003 0.00347 -0.00289 0.00057 1.55112 A5 1.75894 0.00000 0.00053 -0.00876 -0.00790 1.75104 A6 2.11860 0.00008 0.00929 0.03187 0.04157 2.16017 A7 1.74802 0.00014 0.01488 0.04505 0.05952 1.80754 A8 2.04046 -0.00007 0.00280 0.00921 0.01247 2.05293 A9 2.13052 -0.00002 -0.00695 0.00620 -0.00384 2.12667 A10 2.14844 -0.00001 0.00518 -0.00383 0.00149 2.14994 A11 1.60494 0.00039 0.04517 0.01487 0.05958 1.66452 A12 0.70672 -0.00007 -0.00884 -0.02422 -0.03208 0.67464 A13 1.02048 -0.00002 -0.00526 -0.05870 -0.06455 0.95593 A14 1.55800 0.00043 0.04656 0.01849 0.06598 1.62398 A15 2.00421 0.00003 0.00399 -0.00255 0.00227 2.00648 A16 1.67594 -0.00008 -0.01171 -0.08196 -0.09348 1.58246 A17 2.04089 -0.00007 0.00273 0.00930 0.01244 2.05333 A18 2.13055 -0.00002 -0.00673 0.00597 -0.00381 2.12674 A19 2.14835 0.00000 0.00519 -0.00373 0.00151 2.14985 A20 1.60170 0.00039 0.04583 0.01450 0.05990 1.66160 A21 0.70692 -0.00007 -0.00887 -0.02402 -0.03195 0.67497 A22 1.02338 -0.00002 -0.00522 -0.05845 -0.06426 0.95912 A23 1.55710 0.00043 0.04681 0.01869 0.06638 1.62348 A24 2.00427 0.00002 0.00386 -0.00244 0.00222 2.00650 A25 1.67802 -0.00008 -0.01145 -0.08182 -0.09310 1.58492 A26 2.18000 -0.00001 -0.00154 0.00770 0.00634 2.18634 A27 2.00569 0.00002 0.00222 -0.00501 -0.00365 2.00204 A28 1.55196 0.00003 0.00357 -0.00299 0.00061 1.55258 A29 1.75937 0.00000 0.00091 -0.00926 -0.00790 1.75147 A30 2.09575 -0.00001 0.00001 -0.00160 -0.00142 2.09433 A31 2.11692 0.00008 0.00919 0.03186 0.04144 2.15837 A32 1.74608 0.00014 0.01476 0.04500 0.05935 1.80543 A33 1.88176 0.00020 0.01281 0.00247 0.01574 1.89750 A34 1.59020 -0.00003 -0.00363 0.00275 -0.00087 1.58933 A35 0.71404 -0.00002 -0.01390 -0.02502 -0.03736 0.67668 A36 0.77458 0.00001 -0.00885 -0.02677 -0.03559 0.73899 A37 1.89002 0.00000 -0.00762 -0.00479 -0.01197 1.87805 A38 2.14786 -0.00010 -0.00957 0.00553 -0.00401 2.14385 A39 1.27267 0.00017 0.02227 0.02318 0.04471 1.31738 A40 1.99662 0.00012 0.01006 -0.00762 0.00260 1.99922 A41 1.16459 0.00014 0.01760 0.02590 0.04423 1.20882 A42 2.24209 -0.00010 -0.01945 -0.01716 -0.03541 2.20669 A43 2.13861 -0.00001 -0.00034 0.00201 0.00143 2.14004 A44 1.73800 0.00002 -0.00340 0.00588 0.00268 1.74068 A45 1.16922 0.00006 0.00632 -0.01744 -0.01109 1.15813 A46 0.64374 -0.00015 -0.01585 -0.02135 -0.03751 0.60623 A47 1.77654 -0.00008 -0.00696 -0.03646 -0.04419 1.73235 A48 1.88902 0.00001 -0.00737 -0.00458 -0.01149 1.87754 A49 1.59046 -0.00003 -0.00342 0.00312 -0.00031 1.59015 A50 1.88111 0.00019 0.01270 0.00210 0.01528 1.89639 A51 0.71459 -0.00002 -0.01388 -0.02507 -0.03737 0.67721 A52 0.77478 0.00001 -0.00879 -0.02669 -0.03545 0.73933 A53 2.14796 -0.00010 -0.00999 0.00585 -0.00415 2.14380 A54 2.24176 -0.00010 -0.01929 -0.01692 -0.03500 2.20676 A55 2.13836 -0.00001 0.00081 0.00103 0.00187 2.14022 A56 1.73538 0.00002 -0.00318 0.00581 0.00285 1.73823 A57 1.27040 0.00017 0.02228 0.02263 0.04418 1.31458 A58 1.99678 0.00011 0.00931 -0.00696 0.00231 1.99908 A59 1.16496 0.00014 0.01726 0.02570 0.04368 1.20865 A60 1.17216 0.00006 0.00577 -0.01675 -0.01102 1.16114 A61 0.64444 -0.00015 -0.01597 -0.02120 -0.03748 0.60695 A62 1.77938 -0.00008 -0.00737 -0.03589 -0.04406 1.73531 D1 -1.08139 0.00001 -0.00091 0.01854 0.01840 -1.06299 D2 -3.02387 -0.00047 -0.06131 -0.01547 -0.07606 -3.09992 D3 0.11123 -0.00006 -0.00447 -0.05002 -0.05423 0.05700 D4 1.99341 0.00010 0.01095 0.03899 0.05019 2.04360 D5 0.05094 -0.00038 -0.04945 0.00498 -0.04427 0.00667 D6 -3.09715 0.00003 0.00739 -0.02957 -0.02245 -3.11959 D7 -0.00054 0.00000 0.00010 -0.00005 0.00005 -0.00049 D8 3.07734 0.00008 0.01123 0.01959 0.03035 3.10769 D9 0.90727 -0.00003 -0.00178 -0.01365 -0.01629 0.89098 D10 1.21815 -0.00008 -0.00695 -0.02559 -0.03264 1.18551 D11 -3.07841 -0.00008 -0.01114 -0.01964 -0.03031 -3.10872 D12 -0.00053 0.00000 -0.00001 0.00000 -0.00001 -0.00054 D13 -2.17060 -0.00011 -0.01303 -0.03324 -0.04665 -2.21725 D14 -1.85972 -0.00017 -0.01820 -0.04518 -0.06300 -1.92272 D15 -0.90721 0.00003 0.00196 0.01365 0.01646 -0.89075 D16 2.17067 0.00011 0.01309 0.03329 0.04675 2.21743 D17 0.00061 0.00000 0.00007 0.00004 0.00012 0.00072 D18 0.31149 -0.00005 -0.00510 -0.01190 -0.01623 0.29525 D19 -1.21722 0.00008 0.00700 0.02585 0.03291 -1.18432 D20 1.86066 0.00017 0.01813 0.04549 0.06321 1.92386 D21 -0.30941 0.00005 0.00511 0.01224 0.01657 -0.29284 D22 0.00147 0.00000 -0.00006 0.00030 0.00022 0.00169 D23 2.18740 -0.00008 -0.00871 0.00756 -0.00100 2.18640 D24 -0.00138 0.00000 -0.00017 -0.00016 -0.00035 -0.00172 D25 2.75725 -0.00016 -0.01215 0.00693 -0.00588 2.75137 D26 1.78936 0.00007 0.00047 0.01105 0.01253 1.80188 D27 -2.02290 -0.00001 -0.00083 0.00937 0.00879 -2.01410 D28 2.07151 0.00007 0.00771 0.00166 0.00944 2.08096 D29 -1.45305 -0.00009 -0.00428 0.00874 0.00391 -1.44914 D30 -2.42094 0.00014 0.00834 0.01287 0.02232 -2.39862 D31 -1.92705 -0.00003 -0.00437 0.00326 0.00023 -1.92681 D32 1.08522 -0.00001 0.00055 -0.01806 -0.01833 1.06689 D33 -1.98960 -0.00010 -0.01120 -0.03855 -0.05006 -2.03966 D34 3.02350 0.00047 0.06190 0.01525 0.07646 3.09996 D35 -0.05132 0.00038 0.05014 -0.00524 0.04473 -0.00659 D36 -0.11117 0.00006 0.00409 0.05017 0.05399 -0.05717 D37 3.09720 -0.00003 -0.00766 0.02967 0.02226 3.11947 D38 -0.00138 0.00000 -0.00017 -0.00016 -0.00035 -0.00172 D39 -2.19021 0.00007 0.00876 -0.00828 0.00035 -2.18986 D40 -2.75662 0.00016 0.01198 -0.00683 0.00578 -2.75083 D41 -1.78801 -0.00007 -0.00085 -0.01074 -0.01264 -1.80065 D42 -2.07473 -0.00007 -0.00798 -0.00200 -0.01008 -2.08481 D43 2.01963 0.00000 0.00095 -0.01013 -0.00939 2.01024 D44 1.45321 0.00009 0.00416 -0.00868 -0.00395 1.44926 D45 2.42183 -0.00014 -0.00867 -0.01258 -0.02238 2.39944 D46 -1.15636 -0.00001 -0.00009 -0.01788 -0.01856 -1.17492 D47 0.35448 0.00005 -0.00398 -0.02046 -0.02355 0.33093 D48 0.00066 0.00000 0.00007 0.00006 0.00013 0.00079 D49 1.95829 0.00019 0.01039 0.00653 0.01744 1.97573 D50 0.32140 0.00010 -0.00019 -0.01945 -0.01810 0.30329 D51 -1.16765 0.00008 0.00209 0.01295 0.01562 -1.15203 D52 0.76587 0.00000 -0.00923 -0.02743 -0.03672 0.72915 D53 0.00200 0.00000 0.00011 0.00024 0.00034 0.00234 D54 -0.35182 -0.00005 0.00416 0.02075 0.02401 -0.32781 D55 1.60581 0.00014 0.01448 0.02723 0.04133 1.64714 D56 -0.03108 0.00005 0.00390 0.00124 0.00578 -0.02530 D57 -1.52013 0.00003 0.00618 0.03365 0.03951 -1.48062 D58 0.41339 -0.00005 -0.00514 -0.00673 -0.01284 0.40055 D59 -1.60374 -0.00014 -0.01440 -0.02703 -0.04107 -1.64480 D60 -1.95756 -0.00019 -0.01035 -0.00652 -0.01739 -1.97495 D61 0.00008 0.00000 -0.00003 -0.00005 -0.00008 -0.00001 D62 -1.63682 -0.00009 -0.01061 -0.02603 -0.03563 -1.67244 D63 -3.12587 -0.00010 -0.00834 0.00637 -0.00190 -3.12777 D64 -1.19235 -0.00019 -0.01966 -0.03401 -0.05425 -1.24659 D65 0.03662 -0.00005 -0.00363 -0.00068 -0.00497 0.03165 D66 -0.31720 -0.00010 0.00042 0.01983 0.01870 -0.29850 D67 1.64043 0.00009 0.01075 0.02630 0.03601 1.67645 D68 0.00354 0.00000 0.00016 0.00032 0.00047 0.00401 D69 -1.48551 -0.00001 0.00244 0.03272 0.03420 -1.45132 D70 0.44801 -0.00010 -0.00888 -0.00766 -0.01815 0.42986 D71 1.52193 -0.00003 -0.00608 -0.03342 -0.03923 1.48270 D72 1.16811 -0.00008 -0.00203 -0.01291 -0.01555 1.15256 D73 3.12574 0.00010 0.00829 -0.00644 0.00176 3.12750 D74 1.48885 0.00002 -0.00229 -0.03242 -0.03379 1.45506 D75 -0.00020 0.00000 -0.00002 -0.00001 -0.00006 -0.00026 D76 1.93332 -0.00009 -0.01133 -0.04040 -0.05240 1.88092 D77 -0.41008 0.00006 0.00541 0.00724 0.01360 -0.39648 D78 -0.76390 0.00000 0.00945 0.02775 0.03727 -0.72663 D79 1.19373 0.00019 0.01978 0.03422 0.05458 1.24832 D80 -0.44316 0.00010 0.00920 0.00824 0.01904 -0.42412 D81 -1.93221 0.00009 0.01147 0.04064 0.05277 -1.87945 D82 0.00131 0.00000 0.00015 0.00026 0.00042 0.00173 Item Value Threshold Converged? Maximum Force 0.001375 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.207254 0.001800 NO RMS Displacement 0.048636 0.001200 NO Predicted change in Energy=-2.331451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.343204 0.706339 -0.282327 2 6 0 0.660197 1.487447 0.558615 3 6 0 0.619744 -1.502694 0.561086 4 6 0 1.323406 -0.741646 -0.281288 5 1 0 1.961627 1.159206 -1.077983 6 1 0 1.928781 -1.212348 -1.076624 7 6 0 -1.824433 0.687311 -0.310243 8 1 0 -2.187799 1.286275 0.534921 9 6 0 -1.841062 -0.640712 -0.311564 10 1 0 -2.219339 -1.232029 0.532443 11 1 0 0.616079 -2.597427 0.487119 12 1 0 0.686469 2.581777 0.483069 13 1 0 -1.465005 -1.236677 -1.153739 14 1 0 -1.433304 1.275154 -1.151209 15 1 0 0.045737 1.093959 1.380130 16 1 0 0.016824 -1.091380 1.382423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335595 0.000000 3 C 2.472765 2.990416 0.000000 4 C 1.448121 2.472679 1.335638 0.000000 5 H 1.104809 2.116581 3.401898 2.157612 0.000000 6 H 2.157584 3.401795 2.116595 1.104807 2.371782 7 C 3.167817 2.751094 3.395488 3.457116 3.891832 8 H 3.670450 2.855190 3.957440 4.136088 4.453688 9 C 3.457593 3.397436 2.749563 3.166222 4.276394 10 H 4.136766 3.960803 2.852100 3.667925 5.078578 11 H 3.469240 4.085738 1.097235 2.129480 4.286297 12 H 2.129413 1.097248 4.085761 3.469160 2.467107 13 H 3.524303 3.856099 2.712484 2.963353 4.181842 14 H 2.964372 2.711330 3.855308 3.524726 3.397699 15 H 2.144163 1.098763 2.782611 2.786072 3.117244 16 H 2.786122 2.782614 1.098766 2.144157 3.860181 6 7 8 9 10 6 H 0.000000 7 C 4.275823 0.000000 8 H 5.078034 1.097768 0.000000 9 C 3.888933 1.328127 2.133082 0.000000 10 H 4.449312 2.133057 2.518503 1.097769 0.000000 11 H 2.467169 4.169099 4.790319 3.241014 3.147374 12 H 4.286183 3.243913 3.153162 4.171845 4.794921 13 H 3.394749 2.131292 3.120784 1.098114 1.847228 14 H 4.182923 1.098074 1.847274 2.131153 3.120657 15 H 3.860123 2.553480 2.395840 3.070981 3.355497 16 H 3.117231 3.069053 3.351398 2.554297 2.396388 11 12 13 14 15 11 H 0.000000 12 H 5.179684 0.000000 13 H 2.979089 4.678523 0.000000 14 H 4.677710 2.978517 2.512033 0.000000 15 H 3.840454 1.851717 3.759615 2.937358 0.000000 16 H 1.851716 3.840488 2.940927 3.758011 2.185532 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 -1.324860 -0.722053 -0.356033 2 6 0 -0.681327 -1.494784 0.522924 3 6 0 -0.675673 1.495626 0.524322 4 6 0 -1.321904 0.726065 -0.355502 5 1 0 -1.892190 -1.182443 -1.184755 6 1 0 -1.886912 1.189333 -1.184204 7 6 0 1.838886 -0.666252 -0.205482 8 1 0 2.160962 -1.260561 0.659478 9 6 0 1.840198 0.661874 -0.207352 10 1 0 2.163455 1.257938 0.655961 11 1 0 -0.680512 2.590293 0.449453 12 1 0 -0.690640 -2.589380 0.447244 13 1 0 1.505319 1.253039 -1.070042 14 1 0 1.502587 -1.258990 -1.066488 15 1 0 -0.118723 -1.093804 1.377308 16 1 0 -0.115269 1.091725 1.378779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1169316 2.8508183 1.9555294 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.0326985914 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.809381954583E-01 A.U. after 12 cycles Convg = 0.1952D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.24D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=2.82D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.12D-04 Max=3.29D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.46D-05 Max=2.85D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.45D-06 Max=2.82D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.34D-07 Max=3.26D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.43D-08 Max=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.46D-09 Max=3.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001542498 -0.000645354 -0.000985758 2 6 0.001127754 0.001179718 0.001727155 3 6 0.001131180 -0.001152853 0.001709954 4 6 0.001539325 0.000557347 -0.000971553 5 1 0.000226994 0.000097838 0.000122698 6 1 0.000225878 -0.000107119 0.000122166 7 6 -0.001855890 -0.000392591 -0.000276164 8 1 -0.000920549 0.000040540 0.000008115 9 6 -0.001859552 0.000413856 -0.000275267 10 1 -0.000923412 -0.000021268 0.000011750 11 1 0.000140251 -0.000375640 0.000169498 12 1 0.000150018 0.000368937 0.000175642 13 1 -0.000508090 -0.000087326 -0.000280842 14 1 -0.000507980 0.000133486 -0.000300243 15 1 0.000250762 0.000271678 -0.000477538 16 1 0.000240813 -0.000281250 -0.000479615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001859552 RMS 0.000785652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001278248 RMS 0.000236176 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -2.51D-03 DEPred=-2.33D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 9.69D-01 DXNew= 2.4000D+00 2.9083D+00 Trust test= 1.08D+00 RLast= 9.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00007 0.00023 0.00027 0.00073 0.00139 Eigenvalues --- 0.00174 0.00191 0.00643 0.00664 0.00951 Eigenvalues --- 0.01060 0.01091 0.01214 0.01310 0.01938 Eigenvalues --- 0.02320 0.02345 0.02410 0.02806 0.04107 Eigenvalues --- 0.04488 0.05168 0.05689 0.05904 0.07165 Eigenvalues --- 0.07195 0.08855 0.09327 0.26453 0.27112 Eigenvalues --- 0.29016 0.29267 0.30390 0.31173 0.32476 Eigenvalues --- 0.32541 0.34619 0.35468 0.45353 0.58146 Eigenvalues --- 0.59348 0.77609 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.56016214D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.45876 -1.45876 Iteration 1 RMS(Cart)= 0.08671435 RMS(Int)= 0.10056087 Iteration 2 RMS(Cart)= 0.04287860 RMS(Int)= 0.03674242 Iteration 3 RMS(Cart)= 0.02321616 RMS(Int)= 0.00818330 Iteration 4 RMS(Cart)= 0.00018198 RMS(Int)= 0.00817913 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00817913 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52391 0.00128 -0.00393 0.00245 0.00112 2.52503 R2 2.73655 0.00059 0.00247 0.00126 0.00116 2.73771 R3 2.08779 0.00008 0.00074 0.00016 0.00090 2.08869 R4 5.98631 0.00083 0.40776 0.39472 0.78935 6.77566 R5 5.60185 0.00050 0.34450 0.03832 0.38167 5.98352 R6 5.19881 0.00058 0.33210 0.09024 0.42549 5.62430 R7 5.39553 0.00053 0.42422 0.45867 0.87016 6.26569 R8 2.07350 0.00005 0.00201 -0.00119 0.00160 2.07510 R9 5.12367 0.00038 0.22460 -0.32112 -0.09116 5.03251 R10 2.07636 -0.00035 0.00142 -0.00218 0.02669 2.10305 R11 2.52399 0.00123 -0.00384 0.00230 0.00113 2.52512 R12 5.19592 0.00058 0.33137 0.08100 0.41542 5.61135 R13 5.38969 0.00054 0.42195 0.44572 0.85567 6.24536 R14 2.07347 0.00005 0.00201 -0.00117 0.00138 2.07485 R15 5.12585 0.00038 0.22394 -0.32442 -0.09519 5.03067 R16 2.07637 -0.00035 0.00143 -0.00221 0.02530 2.10167 R17 2.08778 0.00008 0.00076 0.00014 0.00090 2.08869 R18 5.98329 0.00082 0.40664 0.38661 0.78006 6.76335 R19 5.59993 0.00049 0.34321 0.02908 0.37332 5.97324 R20 2.07448 0.00019 -0.00015 0.00088 0.00796 2.08244 R21 2.50980 0.00047 -0.00312 -0.00141 -0.00196 2.50784 R22 6.13011 0.00053 0.45366 0.00850 0.46006 6.59017 R23 2.07506 0.00014 -0.00096 0.00244 0.00574 2.08080 R24 4.82538 0.00023 0.07193 -0.26460 -0.18235 4.64302 R25 2.07448 0.00019 -0.00012 0.00084 0.00763 2.08212 R26 6.12463 0.00052 0.45415 -0.01063 0.44167 6.56630 R27 2.07513 0.00011 -0.00088 0.00227 0.00704 2.08217 R28 4.82692 0.00023 0.07209 -0.26153 -0.17972 4.64720 A1 2.18627 0.00005 0.00893 0.00017 -0.00065 2.18562 A2 2.09436 -0.00003 -0.00185 -0.00103 0.01814 2.11250 A3 2.00208 -0.00002 -0.00523 0.00067 -0.01701 1.98507 A4 1.55112 -0.00001 0.00083 -0.00120 -0.00046 1.55066 A5 1.75104 -0.00002 -0.01153 -0.00277 -0.01500 1.73604 A6 2.16017 0.00007 0.06064 0.12217 0.18211 2.34228 A7 1.80754 0.00009 0.08683 0.14632 0.23236 2.03989 A8 2.05293 -0.00016 0.01819 0.11536 0.13069 2.18361 A9 2.12667 0.00016 -0.00561 0.00790 -0.01462 2.11205 A10 2.14994 -0.00017 0.00218 -0.00239 0.01162 2.16156 A11 1.66452 -0.00005 0.08691 -0.04321 0.03998 1.70449 A12 0.67464 0.00000 -0.04680 -0.02043 -0.07845 0.59619 A13 0.95593 -0.00011 -0.09416 -0.13393 -0.22303 0.73290 A14 1.62398 0.00002 0.09625 -0.03817 0.05853 1.68251 A15 2.00648 0.00001 0.00332 -0.00483 0.00303 2.00951 A16 1.58246 -0.00014 -0.13636 -0.15916 -0.30401 1.27845 A17 2.05333 -0.00015 0.01814 0.11680 0.13202 2.18534 A18 2.12674 0.00015 -0.00555 0.00780 -0.01364 2.11310 A19 2.14985 -0.00015 0.00220 -0.00235 0.01145 2.16130 A20 1.66160 -0.00005 0.08738 -0.05066 0.03373 1.69533 A21 0.67497 0.00000 -0.04661 -0.01882 -0.07664 0.59833 A22 0.95912 -0.00011 -0.09374 -0.12695 -0.21591 0.74321 A23 1.62348 0.00002 0.09684 -0.04278 0.05378 1.67727 A24 2.00650 0.00001 0.00324 -0.00475 0.00223 2.00873 A25 1.58492 -0.00014 -0.13582 -0.15229 -0.29640 1.28853 A26 2.18634 0.00004 0.00925 -0.00023 0.00063 2.18697 A27 2.00204 -0.00001 -0.00532 0.00080 -0.01758 1.98446 A28 1.55258 -0.00001 0.00090 0.00323 0.00439 1.55697 A29 1.75147 -0.00003 -0.01153 0.00073 -0.01042 1.74105 A30 2.09433 -0.00002 -0.00208 -0.00076 0.01743 2.11175 A31 2.15837 0.00007 0.06046 0.11705 0.17673 2.33510 A32 1.80543 0.00010 0.08658 0.14059 0.22620 2.03162 A33 1.89750 0.00014 0.02296 0.15190 0.17567 2.07318 A34 1.58933 0.00000 -0.00127 -0.00183 -0.00302 1.58631 A35 0.67668 0.00016 -0.05450 -0.01953 -0.06786 0.60883 A36 0.73899 0.00003 -0.05191 -0.04411 -0.10664 0.63235 A37 1.87805 0.00014 -0.01746 -0.00475 -0.02366 1.85439 A38 2.14385 0.00000 -0.00585 0.00311 -0.01091 2.13293 A39 1.31738 -0.00004 0.06522 0.16500 0.22661 1.54399 A40 1.99922 0.00003 0.00380 -0.00391 0.01705 2.01626 A41 1.20882 0.00006 0.06452 0.19058 0.26876 1.47758 A42 2.20669 0.00013 -0.05165 -0.00116 -0.05031 2.15638 A43 2.14004 -0.00003 0.00208 0.00069 -0.00622 2.13382 A44 1.74068 0.00015 0.00391 0.01071 0.01079 1.75147 A45 1.15813 -0.00004 -0.01618 -0.18301 -0.20126 0.95687 A46 0.60623 -0.00012 -0.05472 -0.00613 -0.06823 0.53800 A47 1.73235 -0.00019 -0.06446 -0.20165 -0.27768 1.45467 A48 1.87754 0.00014 -0.01676 -0.00463 -0.02282 1.85471 A49 1.59015 0.00001 -0.00046 -0.00020 -0.00091 1.58924 A50 1.89639 0.00014 0.02229 0.15053 0.17384 2.07023 A51 0.67721 0.00015 -0.05452 -0.01800 -0.06659 0.61062 A52 0.73933 0.00003 -0.05171 -0.04305 -0.10510 0.63423 A53 2.14380 0.00000 -0.00606 0.00342 -0.01138 2.13242 A54 2.20676 0.00012 -0.05106 0.00078 -0.04804 2.15872 A55 2.14022 -0.00004 0.00273 -0.00013 -0.00397 2.13626 A56 1.73823 0.00015 0.00416 0.00769 0.00816 1.74639 A57 1.31458 -0.00004 0.06444 0.16096 0.22247 1.53705 A58 1.99908 0.00004 0.00336 -0.00339 0.01526 2.01435 A59 1.20865 0.00007 0.06372 0.19007 0.26698 1.47563 A60 1.16114 -0.00003 -0.01608 -0.17996 -0.19838 0.96276 A61 0.60695 -0.00011 -0.05468 -0.00349 -0.06525 0.54170 A62 1.73531 -0.00019 -0.06428 -0.19766 -0.27310 1.46222 D1 -1.06299 0.00008 0.02685 0.12014 0.15360 -0.90939 D2 -3.09992 0.00017 -0.11095 0.06644 -0.03986 -3.13978 D3 0.05700 -0.00017 -0.07911 0.01019 -0.06743 -0.01043 D4 2.04360 0.00009 0.07321 0.11310 0.18809 2.23170 D5 0.00667 0.00018 -0.06458 0.05940 -0.00536 0.00130 D6 -3.11959 -0.00016 -0.03275 0.00314 -0.03294 3.13065 D7 -0.00049 0.00000 0.00007 -0.00307 -0.00301 -0.00351 D8 3.10769 0.00001 0.04427 -0.00963 0.03003 3.13772 D9 0.89098 -0.00006 -0.02376 -0.14603 -0.17179 0.71919 D10 1.18551 -0.00008 -0.04762 -0.17329 -0.22296 0.96255 D11 -3.10872 -0.00001 -0.04421 0.00368 -0.03591 3.13856 D12 -0.00054 0.00000 -0.00002 -0.00289 -0.00286 -0.00340 D13 -2.21725 -0.00007 -0.06805 -0.13928 -0.20468 -2.42192 D14 -1.92272 -0.00009 -0.09190 -0.16655 -0.25585 -2.17857 D15 -0.89075 0.00006 0.02401 0.14337 0.16942 -0.72133 D16 2.21743 0.00007 0.06820 0.13681 0.20247 2.41990 D17 0.00072 0.00000 0.00017 0.00041 0.00065 0.00137 D18 0.29525 -0.00002 -0.02368 -0.02685 -0.05053 0.24473 D19 -1.18432 0.00008 0.04800 0.17203 0.22188 -0.96244 D20 1.92386 0.00009 0.09220 0.16546 0.25492 2.17879 D21 -0.29284 0.00002 0.02417 0.02907 0.05310 -0.23974 D22 0.00169 0.00000 0.00032 0.00180 0.00193 0.00362 D23 2.18640 0.00004 -0.00146 0.04149 0.04529 2.23169 D24 -0.00172 0.00000 -0.00051 -0.00110 -0.00197 -0.00369 D25 2.75137 -0.00008 -0.00858 0.05936 0.05105 2.80242 D26 1.80188 0.00021 0.01827 0.02771 0.05203 1.85391 D27 -2.01410 0.00004 0.01283 0.08456 0.10625 -1.90785 D28 2.08096 0.00000 0.01378 0.04197 0.05899 2.13995 D29 -1.44914 -0.00008 0.00571 0.10242 0.11202 -1.33712 D30 -2.39862 0.00021 0.03256 0.07078 0.11300 -2.28563 D31 -1.92681 0.00003 0.00034 -0.02675 -0.00434 -1.93115 D32 1.06689 -0.00008 -0.02674 -0.11084 -0.14455 0.92234 D33 -2.03966 -0.00009 -0.07302 -0.10398 -0.17921 -2.21887 D34 3.09996 -0.00017 0.11153 -0.06722 0.04010 3.14006 D35 -0.00659 -0.00018 0.06525 -0.06036 0.00544 -0.00114 D36 -0.05717 0.00017 0.07876 -0.01015 0.06714 0.00997 D37 3.11947 0.00016 0.03248 -0.00329 0.03248 -3.13124 D38 -0.00172 0.00000 -0.00051 -0.00110 -0.00198 -0.00370 D39 -2.18986 -0.00004 0.00051 -0.04439 -0.04934 -2.23920 D40 -2.75083 0.00007 0.00844 -0.05752 -0.04960 -2.80043 D41 -1.80065 -0.00021 -0.01845 -0.02299 -0.04703 -1.84768 D42 -2.08481 0.00000 -0.01471 -0.04594 -0.06445 -2.14926 D43 2.01024 -0.00004 -0.01370 -0.08922 -0.11182 1.89842 D44 1.44926 0.00008 -0.00577 -0.10236 -0.11207 1.33719 D45 2.39944 -0.00021 -0.03265 -0.06783 -0.10950 2.28994 D46 -1.17492 -0.00005 -0.02708 -0.04913 -0.09290 -1.26782 D47 0.33093 0.00012 -0.03435 -0.04418 -0.07258 0.25836 D48 0.00079 0.00000 0.00019 0.00045 0.00071 0.00150 D49 1.97573 0.00018 0.02544 0.18596 0.21228 2.18801 D50 0.30329 0.00015 -0.02641 -0.04889 -0.06669 0.23661 D51 -1.15203 0.00015 0.02279 0.19602 0.21859 -0.93343 D52 0.72915 0.00001 -0.05357 -0.04503 -0.10954 0.61961 D53 0.00234 0.00000 0.00050 0.00280 0.00309 0.00543 D54 -0.32781 -0.00012 0.03503 0.04743 0.07638 -0.25143 D55 1.64714 0.00006 0.06029 0.23294 0.28795 1.93509 D56 -0.02530 0.00002 0.00843 -0.00191 0.00898 -0.01632 D57 -1.48062 0.00003 0.05764 0.24300 0.29426 -1.18636 D58 0.40055 -0.00011 -0.01873 0.00195 -0.03387 0.36668 D59 -1.64480 -0.00006 -0.05991 -0.23011 -0.28504 -1.92985 D60 -1.97495 -0.00018 -0.02537 -0.18548 -0.21176 -2.18671 D61 -0.00001 0.00000 -0.00012 0.00003 -0.00019 -0.00019 D62 -1.67244 -0.00003 -0.05197 -0.23483 -0.27915 -1.95160 D63 -3.12777 -0.00003 -0.00277 0.01009 0.00613 -3.12164 D64 -1.24659 -0.00017 -0.07913 -0.23097 -0.32201 -1.56860 D65 0.03165 -0.00003 -0.00725 0.00916 -0.00118 0.03047 D66 -0.29850 -0.00015 0.02728 0.05379 0.07210 -0.22640 D67 1.67645 0.00003 0.05253 0.23930 0.28368 1.96012 D68 0.00401 0.00000 0.00068 0.00445 0.00471 0.00872 D69 -1.45132 0.00000 0.04988 0.24936 0.28999 -1.16133 D70 0.42986 -0.00014 -0.02648 0.00831 -0.03814 0.39171 D71 1.48270 -0.00003 -0.05722 -0.24019 -0.29171 1.19100 D72 1.15256 -0.00015 -0.02269 -0.19556 -0.21842 0.93414 D73 3.12750 0.00003 0.00257 -0.01005 -0.00685 3.12065 D74 1.45506 0.00000 -0.04928 -0.24491 -0.28582 1.16925 D75 -0.00026 0.00000 -0.00008 0.00001 -0.00054 -0.00079 D76 1.88092 -0.00014 -0.07644 -0.24105 -0.32867 1.55225 D77 -0.39648 0.00011 0.01984 0.00336 0.04067 -0.35581 D78 -0.72663 -0.00001 0.05437 0.04799 0.11396 -0.61267 D79 1.24832 0.00017 0.07963 0.23350 0.32553 1.57384 D80 -0.42412 0.00014 0.02777 -0.00135 0.04656 -0.37756 D81 -1.87945 0.00014 0.07697 0.24356 0.33184 -1.54760 D82 0.00173 0.00000 0.00061 0.00251 0.00371 0.00544 Item Value Threshold Converged? Maximum Force 0.001278 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.705187 0.001800 NO RMS Displacement 0.144012 0.001200 NO Predicted change in Energy=-2.685569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538993 0.704625 -0.286224 2 6 0 0.745856 1.488303 0.450104 3 6 0 0.702485 -1.503081 0.454167 4 6 0 1.516379 -0.743933 -0.285293 5 1 0 2.291981 1.137390 -0.969879 6 1 0 2.253358 -1.200220 -0.971090 7 6 0 -2.045527 0.688446 -0.202959 8 1 0 -2.560968 1.279100 0.571515 9 6 0 -2.060227 -0.638558 -0.207149 10 1 0 -2.588613 -1.221956 0.563847 11 1 0 0.743999 -2.598867 0.398901 12 1 0 0.821336 2.582346 0.393663 13 1 0 -1.530708 -1.232427 -0.969367 14 1 0 -1.501880 1.272568 -0.961703 15 1 0 -0.033635 1.103445 1.144940 16 1 0 -0.061703 -1.094627 1.151354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336188 0.000000 3 C 2.474245 2.991701 0.000000 4 C 1.448735 2.473336 1.336237 0.000000 5 H 1.105287 2.128379 3.395068 2.146996 0.000000 6 H 2.146577 3.394188 2.127978 1.105285 2.337929 7 C 3.585524 2.976253 3.575776 3.840008 4.427606 8 H 4.227933 3.315658 4.290038 4.631581 5.093829 9 C 3.842496 3.581845 2.969397 3.579011 4.762086 10 H 4.633731 4.298502 3.304903 4.219064 5.633740 11 H 3.466190 4.087491 1.097964 2.122610 4.269593 12 H 2.122054 1.098095 4.087603 3.465285 2.471830 13 H 3.693497 3.820996 2.662114 3.160905 4.497664 14 H 3.166344 2.663091 3.816823 3.692383 3.796277 15 H 2.163434 1.112887 2.795178 2.803732 3.143581 16 H 2.804669 2.795610 1.112154 2.162703 3.875740 6 7 8 9 10 6 H 0.000000 7 C 4.757888 0.000000 8 H 5.630666 1.101981 0.000000 9 C 4.416569 1.327091 2.129430 0.000000 10 H 5.079487 2.128983 2.501221 1.101808 0.000000 11 H 2.472095 4.353173 5.098159 3.474736 3.609624 12 H 4.268612 3.487366 3.629058 4.363324 5.111695 13 H 3.784203 2.131238 3.121462 1.101839 1.862799 14 H 4.496285 1.101111 1.863457 2.129203 3.119446 15 H 3.874893 2.456983 2.597515 2.994961 3.503294 16 H 3.142519 2.991500 3.495300 2.459192 2.597431 11 12 13 14 15 11 H 0.000000 12 H 5.181793 0.000000 13 H 2.985566 4.684277 0.000000 14 H 4.677951 2.991633 2.505173 0.000000 15 H 3.855957 1.866157 3.488240 2.573381 0.000000 16 H 1.864960 3.856681 2.583490 3.484643 2.198261 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 -1.527492 -0.719899 -0.281497 2 6 0 -0.725464 -1.495592 0.453655 3 6 0 -0.711991 1.496076 0.457628 4 6 0 -1.519358 0.728813 -0.280611 5 1 0 -2.277135 -1.160184 -0.964024 6 1 0 -2.261883 1.177695 -0.965313 7 6 0 2.056807 -0.667887 -0.203577 8 1 0 2.579281 -1.253341 0.570133 9 6 0 2.058235 0.659197 -0.207800 10 1 0 2.581912 1.247867 0.562403 11 1 0 -0.764539 2.591392 0.402415 12 1 0 -0.790088 -2.590336 0.397335 13 1 0 1.521670 1.247726 -0.969232 14 1 0 1.517895 -1.257432 -0.961505 15 1 0 0.051176 -1.102945 1.147324 16 1 0 0.057281 1.095299 1.153678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3158508 2.3548735 1.6773137 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5014863266 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.782409603720E-01 A.U. after 12 cycles Convg = 0.9765D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.00D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=3.32D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.72D-04 Max=2.98D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.09D-06 Max=2.23D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.01D-07 Max=2.77D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.80D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.48D-09 Max=4.13D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001034167 -0.000972949 0.001848389 2 6 -0.002768058 -0.000428048 0.002696923 3 6 -0.002481370 0.000662185 0.002540117 4 6 -0.000823734 0.000765663 0.001678560 5 1 -0.000813412 0.002001196 0.000962496 6 1 -0.000835746 -0.002002692 0.000934282 7 6 -0.001569448 0.000713808 0.000615779 8 1 0.001057918 -0.000366763 -0.002763944 9 6 -0.001557103 -0.001086604 0.000493413 10 1 0.000966674 0.000281216 -0.002635874 11 1 -0.000845443 -0.000018902 0.000900261 12 1 -0.000935135 -0.000026038 0.000995440 13 1 -0.001968973 0.000412710 0.001768671 14 1 -0.001828674 0.000110331 0.001474370 15 1 0.007953079 0.002865043 -0.005885051 16 1 0.007483593 -0.002910156 -0.005623834 ------------------------------------------------------------------- Cartesian Forces: Max 0.007953079 RMS 0.002463074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006818525 RMS 0.001048045 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -2.70D-03 DEPred=-2.69D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 2.62D+00 DXNew= 4.0363D+00 7.8653D+00 Trust test= 1.00D+00 RLast= 2.62D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00034 0.00039 0.00050 0.00054 Eigenvalues --- 0.00212 0.00264 0.00677 0.00681 0.00982 Eigenvalues --- 0.01102 0.01126 0.01208 0.01293 0.01839 Eigenvalues --- 0.02177 0.02338 0.02494 0.02667 0.03974 Eigenvalues --- 0.04032 0.05300 0.05557 0.05853 0.06781 Eigenvalues --- 0.06994 0.08588 0.09063 0.23787 0.24385 Eigenvalues --- 0.28905 0.29108 0.30359 0.30598 0.30631 Eigenvalues --- 0.31140 0.34610 0.35375 0.46328 0.57535 Eigenvalues --- 0.60320 0.78238 RFO step: Lambda=-1.76670550D-03 EMin= 6.40889325D-05 Quintic linear search produced a step of 0.02906. Iteration 1 RMS(Cart)= 0.02711460 RMS(Int)= 0.00045664 Iteration 2 RMS(Cart)= 0.00028609 RMS(Int)= 0.00033145 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00033145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52503 -0.00128 0.00003 -0.00163 -0.00172 2.52331 R2 2.73771 0.00280 0.00003 0.00147 0.00146 2.73917 R3 2.08869 -0.00037 0.00003 -0.00014 -0.00011 2.08858 R4 6.77566 -0.00085 0.02294 0.15389 0.17646 6.95212 R5 5.98352 0.00042 0.01109 0.14327 0.15412 6.13765 R6 5.62430 0.00038 0.01236 0.13584 0.14816 5.77246 R7 6.26569 -0.00088 0.02529 0.15401 0.17872 6.44440 R8 2.07510 0.00002 0.00005 -0.00106 -0.00095 2.07415 R9 5.03251 0.00070 -0.00265 0.10082 0.09876 5.13128 R10 2.10305 -0.00682 0.00078 -0.02834 -0.02708 2.07598 R11 2.52512 -0.00139 0.00003 -0.00172 -0.00181 2.52331 R12 5.61135 0.00037 0.01207 0.13660 0.14863 5.75998 R13 6.24536 -0.00080 0.02487 0.15517 0.17946 6.42483 R14 2.07485 0.00008 0.00004 -0.00080 -0.00073 2.07413 R15 5.03067 0.00074 -0.00277 0.09951 0.09733 5.12799 R16 2.10167 -0.00650 0.00074 -0.02684 -0.02564 2.07603 R17 2.08869 -0.00031 0.00003 -0.00013 -0.00010 2.08858 R18 6.76335 -0.00082 0.02267 0.15535 0.17763 6.94098 R19 5.97324 0.00045 0.01085 0.14151 0.15225 6.12550 R20 2.08244 -0.00212 0.00023 -0.00772 -0.00731 2.07513 R21 2.50784 0.00110 -0.00006 -0.00068 -0.00069 2.50715 R22 6.59017 -0.00023 0.01337 0.11001 0.12312 6.71329 R23 2.08080 -0.00145 0.00017 -0.00416 -0.00390 2.07690 R24 4.64302 0.00190 -0.00530 0.11284 0.10858 4.75161 R25 2.08212 -0.00198 0.00022 -0.00737 -0.00697 2.07514 R26 6.56630 -0.00020 0.01283 0.11180 0.12441 6.69071 R27 2.08217 -0.00186 0.00020 -0.00559 -0.00524 2.07693 R28 4.64720 0.00179 -0.00522 0.11089 0.10670 4.75390 A1 2.18562 0.00044 -0.00002 0.00776 0.00721 2.19282 A2 2.11250 -0.00090 0.00053 -0.02049 -0.01895 2.09355 A3 1.98507 0.00046 -0.00049 0.01272 0.01174 1.99681 A4 1.55066 -0.00012 -0.00001 0.00087 0.00083 1.55150 A5 1.73604 -0.00015 -0.00044 -0.00235 -0.00278 1.73326 A6 2.34228 -0.00032 0.00529 -0.00010 0.00528 2.34756 A7 2.03989 -0.00016 0.00675 0.00816 0.01483 2.05473 A8 2.18361 -0.00052 0.00380 0.00352 0.00755 2.19116 A9 2.11205 0.00133 -0.00042 0.01618 0.01536 2.12741 A10 2.16156 -0.00142 0.00034 -0.01264 -0.01220 2.14936 A11 1.70449 -0.00043 0.00116 -0.01087 -0.00984 1.69466 A12 0.59619 -0.00063 -0.00228 -0.02297 -0.02516 0.57103 A13 0.73290 0.00033 -0.00648 0.00206 -0.00471 0.72818 A14 1.68251 -0.00006 0.00170 -0.00438 -0.00290 1.67961 A15 2.00951 0.00010 0.00009 -0.00349 -0.00312 2.00640 A16 1.27845 -0.00046 -0.00883 -0.02187 -0.03114 1.24731 A17 2.18534 -0.00045 0.00384 0.00388 0.00794 2.19328 A18 2.11310 0.00123 -0.00040 0.01517 0.01440 2.12751 A19 2.16130 -0.00133 0.00033 -0.01238 -0.01195 2.14935 A20 1.69533 -0.00042 0.00098 -0.01009 -0.00921 1.68613 A21 0.59833 -0.00066 -0.00223 -0.02291 -0.02505 0.57328 A22 0.74321 0.00033 -0.00627 0.00121 -0.00536 0.73785 A23 1.67727 0.00001 0.00156 -0.00307 -0.00177 1.67550 A24 2.00873 0.00011 0.00006 -0.00274 -0.00242 2.00630 A25 1.28853 -0.00051 -0.00861 -0.02302 -0.03206 1.25647 A26 2.18697 0.00039 0.00002 0.00638 0.00592 2.19289 A27 1.98446 0.00049 -0.00051 0.01336 0.01233 1.99679 A28 1.55697 -0.00013 0.00013 -0.00041 -0.00028 1.55669 A29 1.74105 -0.00023 -0.00030 -0.00418 -0.00440 1.73665 A30 2.11175 -0.00088 0.00051 -0.01974 -0.01825 2.09350 A31 2.33510 -0.00033 0.00514 0.00072 0.00593 2.34103 A32 2.03162 -0.00010 0.00657 0.00945 0.01593 2.04756 A33 2.07318 -0.00028 0.00511 0.00554 0.01081 2.08399 A34 1.58631 0.00014 -0.00009 -0.00034 -0.00042 1.58589 A35 0.60883 0.00011 -0.00197 -0.01022 -0.01190 0.59693 A36 0.63235 -0.00166 -0.00310 -0.02876 -0.03172 0.60064 A37 1.85439 0.00017 -0.00069 -0.00451 -0.00523 1.84916 A38 2.13293 0.00019 -0.00032 0.01033 0.00968 2.14262 A39 1.54399 -0.00041 0.00659 0.01169 0.01822 1.56221 A40 2.01626 -0.00065 0.00050 -0.01611 -0.01494 2.00132 A41 1.47758 0.00116 0.00781 0.03381 0.04173 1.51931 A42 2.15638 0.00024 -0.00146 -0.00851 -0.00984 2.14654 A43 2.13382 0.00046 -0.00018 0.00588 0.00534 2.13916 A44 1.75147 0.00024 0.00031 -0.00171 -0.00180 1.74967 A45 0.95687 0.00016 -0.00585 -0.01051 -0.01649 0.94038 A46 0.53800 -0.00111 -0.00198 -0.01742 -0.01912 0.51888 A47 1.45467 -0.00127 -0.00807 -0.02961 -0.03769 1.41699 A48 1.85471 0.00014 -0.00066 -0.00418 -0.00488 1.84983 A49 1.58924 0.00012 -0.00003 -0.00011 -0.00014 1.58910 A50 2.07023 -0.00029 0.00505 0.00550 0.01072 2.08095 A51 0.61062 0.00008 -0.00194 -0.01062 -0.01225 0.59837 A52 0.63423 -0.00161 -0.00305 -0.02875 -0.03166 0.60257 A53 2.13242 0.00023 -0.00033 0.01082 0.01014 2.14256 A54 2.15872 0.00021 -0.00140 -0.00841 -0.00968 2.14904 A55 2.13626 0.00031 -0.00012 0.00347 0.00311 2.13936 A56 1.74639 0.00023 0.00024 -0.00098 -0.00114 1.74525 A57 1.53705 -0.00040 0.00646 0.01204 0.01847 1.55551 A58 2.01435 -0.00054 0.00044 -0.01420 -0.01317 2.00118 A59 1.47563 0.00111 0.00776 0.03378 0.04164 1.51726 A60 0.96276 0.00019 -0.00576 -0.01086 -0.01681 0.94595 A61 0.54170 -0.00105 -0.00190 -0.01739 -0.01901 0.52269 A62 1.46222 -0.00119 -0.00794 -0.03032 -0.03830 1.42392 D1 -0.90939 0.00042 0.00446 0.01166 0.01673 -0.89266 D2 -3.13978 0.00007 -0.00116 0.00456 0.00324 -3.13654 D3 -0.01043 0.00016 -0.00196 0.01069 0.00831 -0.00213 D4 2.23170 0.00016 0.00547 0.00719 0.01308 2.24477 D5 0.00130 -0.00019 -0.00016 0.00010 -0.00041 0.00089 D6 3.13065 -0.00010 -0.00096 0.00622 0.00465 3.13531 D7 -0.00351 0.00000 -0.00009 0.00027 0.00018 -0.00333 D8 3.13772 -0.00025 0.00087 -0.00389 -0.00327 3.13445 D9 0.71919 -0.00001 -0.00499 -0.01085 -0.01626 0.70293 D10 0.96255 -0.00022 -0.00648 -0.01941 -0.02613 0.93642 D11 3.13856 0.00025 -0.00104 0.00446 0.00367 -3.14096 D12 -0.00340 0.00000 -0.00008 0.00030 0.00022 -0.00318 D13 -2.42192 0.00024 -0.00595 -0.00665 -0.01278 -2.43470 D14 -2.17857 0.00002 -0.00744 -0.01522 -0.02265 -2.20122 D15 -0.72133 0.00000 0.00492 0.01092 0.01627 -0.70506 D16 2.41990 -0.00025 0.00588 0.00675 0.01282 2.43272 D17 0.00137 0.00000 0.00002 -0.00020 -0.00017 0.00120 D18 0.24473 -0.00022 -0.00147 -0.00876 -0.01005 0.23468 D19 -0.96244 0.00019 0.00645 0.01928 0.02597 -0.93646 D20 2.17879 -0.00006 0.00741 0.01512 0.02252 2.20131 D21 -0.23974 0.00018 0.00154 0.00817 0.00953 -0.23021 D22 0.00362 -0.00004 0.00006 -0.00040 -0.00034 0.00328 D23 2.23169 0.00021 0.00132 0.01537 0.01705 2.24874 D24 -0.00369 0.00001 -0.00006 0.00045 0.00039 -0.00331 D25 2.80242 0.00004 0.00148 0.00584 0.00729 2.80971 D26 1.85391 0.00088 0.00151 0.00909 0.01074 1.86465 D27 -1.90785 0.00057 0.00309 0.03565 0.03927 -1.86858 D28 2.13995 0.00037 0.00171 0.02073 0.02261 2.16256 D29 -1.33712 0.00041 0.00326 0.02612 0.02952 -1.30760 D30 -2.28563 0.00124 0.00328 0.02936 0.03296 -2.25266 D31 -1.93115 0.00099 -0.00013 0.01798 0.01891 -1.91224 D32 0.92234 -0.00040 -0.00420 -0.01229 -0.01711 0.90523 D33 -2.21887 -0.00013 -0.00521 -0.00785 -0.01349 -2.23236 D34 3.14006 -0.00009 0.00117 -0.00490 -0.00356 3.13650 D35 -0.00114 0.00018 0.00016 -0.00046 0.00006 -0.00109 D36 0.00997 -0.00018 0.00195 -0.01035 -0.00799 0.00198 D37 -3.13124 0.00008 0.00094 -0.00591 -0.00437 -3.13561 D38 -0.00370 0.00001 -0.00006 0.00045 0.00039 -0.00331 D39 -2.23920 -0.00022 -0.00143 -0.01521 -0.01700 -2.25620 D40 -2.80043 -0.00006 -0.00144 -0.00558 -0.00701 -2.80744 D41 -1.84768 -0.00080 -0.00137 -0.00842 -0.00990 -1.85758 D42 -2.14926 -0.00038 -0.00187 -0.01971 -0.02177 -2.17103 D43 1.89842 -0.00061 -0.00325 -0.03537 -0.03915 1.85927 D44 1.33719 -0.00045 -0.00326 -0.02574 -0.02916 1.30803 D45 2.28994 -0.00119 -0.00318 -0.02858 -0.03206 2.25789 D46 -1.26782 -0.00083 -0.00270 -0.02185 -0.02533 -1.29315 D47 0.25836 -0.00023 -0.00211 -0.01171 -0.01341 0.24494 D48 0.00150 0.00000 0.00002 -0.00022 -0.00019 0.00131 D49 2.18801 -0.00017 0.00617 0.01174 0.01830 2.20631 D50 0.23661 0.00001 -0.00194 -0.00921 -0.01071 0.22590 D51 -0.93343 -0.00046 0.00635 0.00640 0.01312 -0.92032 D52 0.61961 -0.00169 -0.00318 -0.02989 -0.03291 0.58670 D53 0.00543 -0.00002 0.00009 -0.00049 -0.00040 0.00503 D54 -0.25143 0.00021 0.00222 0.01100 0.01282 -0.23861 D55 1.93509 0.00004 0.00837 0.02296 0.03131 1.96640 D56 -0.01632 0.00023 0.00026 0.00200 0.00231 -0.01401 D57 -1.18636 -0.00024 0.00855 0.01762 0.02613 -1.16023 D58 0.36668 -0.00147 -0.00098 -0.01868 -0.01989 0.34679 D59 -1.92985 -0.00007 -0.00828 -0.02329 -0.03155 -1.96140 D60 -2.18671 0.00016 -0.00615 -0.01180 -0.01833 -2.20504 D61 -0.00019 -0.00001 -0.00001 0.00016 0.00016 -0.00003 D62 -1.95160 0.00018 -0.00811 -0.02080 -0.02885 -1.98044 D63 -3.12164 -0.00029 0.00018 -0.00518 -0.00502 -3.12666 D64 -1.56860 -0.00152 -0.00936 -0.04148 -0.05105 -1.61965 D65 0.03047 -0.00028 -0.00003 -0.00341 -0.00349 0.02697 D66 -0.22640 -0.00005 0.00210 0.00808 0.00973 -0.21666 D67 1.96012 -0.00023 0.00824 0.02004 0.02822 1.98834 D68 0.00872 -0.00004 0.00014 -0.00092 -0.00078 0.00793 D69 -1.16133 -0.00051 0.00843 0.01470 0.02304 -1.13829 D70 0.39171 -0.00174 -0.00111 -0.02160 -0.02298 0.36873 D71 1.19100 0.00022 -0.00848 -0.01747 -0.02593 1.16507 D72 0.93414 0.00045 -0.00635 -0.00597 -0.01270 0.92143 D73 3.12065 0.00028 -0.00020 0.00599 0.00579 3.12644 D74 1.16925 0.00046 -0.00831 -0.01497 -0.02322 1.14603 D75 -0.00079 -0.00001 -0.00002 0.00065 0.00060 -0.00019 D76 1.55225 -0.00123 -0.00955 -0.03565 -0.04542 1.50683 D77 -0.35581 0.00151 0.00118 0.01799 0.01940 -0.33641 D78 -0.61267 0.00174 0.00331 0.02948 0.03262 -0.58005 D79 1.57384 0.00157 0.00946 0.04144 0.05111 1.62496 D80 -0.37756 0.00175 0.00135 0.02048 0.02211 -0.35545 D81 -1.54760 0.00128 0.00964 0.03610 0.04593 -1.50167 D82 0.00544 0.00006 0.00011 -0.00020 -0.00009 0.00534 Item Value Threshold Converged? Maximum Force 0.006819 0.000450 NO RMS Force 0.001048 0.000300 NO Maximum Displacement 0.122673 0.001800 NO RMS Displacement 0.027178 0.001200 NO Predicted change in Energy=-1.183843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.576771 0.704143 -0.278922 2 6 0 0.775921 1.494774 0.439759 3 6 0 0.732809 -1.510576 0.443947 4 6 0 1.554806 -0.745196 -0.278188 5 1 0 2.334725 1.149098 -0.949036 6 1 0 2.296791 -1.213543 -0.950231 7 6 0 -2.101160 0.688924 -0.195796 8 1 0 -2.625793 1.286814 0.561260 9 6 0 -2.115790 -0.637717 -0.199638 10 1 0 -2.653528 -1.228216 0.554029 11 1 0 0.766592 -2.606465 0.393267 12 1 0 0.843118 2.589090 0.388145 13 1 0 -1.578309 -1.233273 -0.950885 14 1 0 -1.550424 1.276618 -0.943598 15 1 0 0.001679 1.109334 1.117120 16 1 0 -0.027081 -1.101254 1.123594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335276 0.000000 3 C 2.477860 3.005662 0.000000 4 C 1.449505 2.477817 1.335277 0.000000 5 H 1.105230 2.116155 3.402999 2.155611 0.000000 6 H 2.155598 3.402955 2.116129 1.105230 2.362946 7 C 3.678901 3.054656 3.643960 3.928049 4.522854 8 H 4.325154 3.410231 4.372569 4.723468 5.187167 9 C 3.929615 3.649431 3.048048 3.673009 4.854008 10 H 4.724748 4.380509 3.399871 4.316940 5.726561 11 H 3.473953 4.101514 1.097581 2.129896 4.285449 12 H 2.129848 1.097591 4.101529 3.473897 2.467088 13 H 3.762929 3.862452 2.713617 3.241473 4.581215 14 H 3.247902 2.715355 3.860943 3.764698 3.887246 15 H 2.143369 1.098560 2.802078 2.792556 3.116679 16 H 2.792642 2.802107 1.098589 2.143394 3.864972 6 7 8 9 10 6 H 0.000000 7 C 4.850827 0.000000 8 H 5.724354 1.098111 0.000000 9 C 4.512852 1.326727 2.131406 0.000000 10 H 5.173845 2.131378 2.515193 1.098118 0.000000 11 H 2.467129 4.408014 5.166636 3.540569 3.690886 12 H 4.285374 3.552519 3.709344 4.417342 5.179370 13 H 3.875150 2.130346 3.120040 1.099066 1.849564 14 H 4.582795 1.099046 1.849627 2.130210 3.119922 15 H 3.864872 2.514443 2.691485 3.044621 3.582085 16 H 3.116687 3.040942 3.573849 2.515653 2.690492 11 12 13 14 15 11 H 0.000000 12 H 5.196121 0.000000 13 H 3.031660 4.718767 0.000000 14 H 4.715306 3.037295 2.510057 0.000000 15 H 3.862152 1.851783 3.501544 2.585259 0.000000 16 H 1.851744 3.862223 2.593684 3.499733 2.210785 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 -1.561632 -0.720909 -0.277415 2 6 0 -0.752422 -1.502982 0.441267 3 6 0 -0.741262 1.502657 0.445455 4 6 0 -1.555076 0.728581 -0.276680 5 1 0 -2.314813 -1.173897 -0.947528 6 1 0 -2.301998 1.189014 -0.948723 7 6 0 2.115929 -0.666590 -0.194288 8 1 0 2.646889 -1.258870 0.562768 9 6 0 2.116455 0.660131 -0.198130 10 1 0 2.647885 1.256313 0.555537 11 1 0 -0.786694 2.598125 0.394775 12 1 0 -0.807981 -2.597950 0.389652 13 1 0 1.572672 1.249939 -0.949377 14 1 0 1.571472 -1.260107 -0.942090 15 1 0 0.017679 -1.109333 1.118628 16 1 0 0.022936 1.101436 1.125102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3151191 2.2481885 1.6151107 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8221173887 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.770539929439E-01 A.U. after 11 cycles Convg = 0.2689D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.96D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.62D-04 Max=2.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.83D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.94D-06 Max=2.28D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.98D-07 Max=2.81D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.82D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.33D-09 Max=4.18D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000618691 -0.000362526 -0.000093333 2 6 0.000765882 0.000393462 -0.000067570 3 6 0.000734390 -0.000392262 -0.000044678 4 6 0.000639683 0.000333999 -0.000109868 5 1 0.000024445 0.000207432 0.000175610 6 1 0.000021083 -0.000207896 0.000175018 7 6 -0.000876044 -0.000219712 0.000007197 8 1 -0.000419172 0.000042263 -0.000193683 9 6 -0.000892782 0.000223242 0.000016887 10 1 -0.000423096 -0.000031359 -0.000192325 11 1 0.000122072 -0.000122436 0.000030130 12 1 0.000116887 0.000114498 0.000034457 13 1 -0.000390855 -0.000044035 0.000020028 14 1 -0.000398718 0.000076796 0.000002338 15 1 0.000172599 0.000034033 0.000129860 16 1 0.000184936 -0.000045499 0.000109934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000892782 RMS 0.000329631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000317632 RMS 0.000084903 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -1.19D-03 DEPred=-1.18D-03 R= 1.00D+00 SS= 1.41D+00 RLast= 5.88D-01 DXNew= 5.0454D+00 1.7633D+00 Trust test= 1.00D+00 RLast= 5.88D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00001 0.00011 0.00012 0.00024 0.00056 Eigenvalues --- 0.00132 0.00161 0.00656 0.00666 0.00968 Eigenvalues --- 0.01047 0.01107 0.01164 0.01267 0.01764 Eigenvalues --- 0.02215 0.02339 0.02489 0.02681 0.03951 Eigenvalues --- 0.03972 0.05286 0.05577 0.05871 0.06731 Eigenvalues --- 0.06962 0.08593 0.09030 0.25391 0.25909 Eigenvalues --- 0.29254 0.29468 0.30804 0.31031 0.31101 Eigenvalues --- 0.31536 0.34637 0.35397 0.46244 0.57876 Eigenvalues --- 0.60748 0.78377 RFO step: Lambda=-8.57901885D-04 EMin=-1.44842407D-05 Quintic linear search produced a step of 0.52885. Iteration 1 RMS(Cart)= 0.04179319 RMS(Int)= 0.01993808 Iteration 2 RMS(Cart)= 0.01376691 RMS(Int)= 0.00081171 Iteration 3 RMS(Cart)= 0.00006868 RMS(Int)= 0.00080802 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00080802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52331 0.00012 -0.00091 0.00072 -0.00003 2.52327 R2 2.73917 0.00016 0.00077 -0.00067 0.00000 2.73916 R3 2.08858 -0.00001 -0.00006 0.00017 0.00011 2.08869 R4 6.95212 0.00031 0.09332 0.24937 0.34179 7.29391 R5 6.13765 0.00028 0.08151 0.20094 0.28140 6.41905 R6 5.77246 0.00028 0.07835 0.15889 0.23706 6.00952 R7 6.44440 0.00029 0.09451 0.22750 0.32110 6.76550 R8 2.07415 -0.00002 -0.00050 0.00055 0.00000 2.07415 R9 5.13128 0.00018 0.05223 0.08364 0.13746 5.26874 R10 2.07598 0.00009 -0.01432 0.01429 0.00138 2.07736 R11 2.52331 0.00012 -0.00096 0.00076 -0.00005 2.52326 R12 5.75998 0.00028 0.07860 0.15994 0.23833 5.99831 R13 6.42483 0.00029 0.09491 0.22823 0.32224 6.74707 R14 2.07413 -0.00001 -0.00038 0.00045 -0.00001 2.07412 R15 5.12799 0.00018 0.05147 0.08248 0.13555 5.26354 R16 2.07603 0.00007 -0.01356 0.01351 0.00147 2.07750 R17 2.08858 0.00000 -0.00005 0.00016 0.00010 2.08869 R18 6.94098 0.00032 0.09394 0.24959 0.34255 7.28353 R19 6.12550 0.00028 0.08052 0.20082 0.28054 6.40604 R20 2.07513 -0.00004 -0.00387 0.00375 0.00002 2.07514 R21 2.50715 0.00013 -0.00036 -0.00026 -0.00052 2.50663 R22 6.71329 0.00022 0.06511 0.15469 0.21936 6.93265 R23 2.07690 -0.00003 -0.00206 0.00206 -0.00019 2.07671 R24 4.75161 0.00022 0.05742 0.01836 0.07811 4.82972 R25 2.07514 -0.00004 -0.00369 0.00356 0.00002 2.07516 R26 6.69071 0.00022 0.06579 0.15746 0.22283 6.91354 R27 2.07693 -0.00005 -0.00277 0.00273 -0.00013 2.07681 R28 4.75390 0.00022 0.05643 0.01784 0.07661 4.83051 A1 2.19282 0.00005 0.00381 -0.00272 -0.00032 2.19250 A2 2.09355 -0.00008 -0.01002 0.00802 0.00081 2.09435 A3 1.99681 0.00003 0.00621 -0.00528 -0.00048 1.99633 A4 1.55150 0.00000 0.00044 0.00093 0.00130 1.55280 A5 1.73326 -0.00001 -0.00147 -0.00567 -0.00692 1.72634 A6 2.34756 0.00000 0.00279 0.04126 0.04442 2.39198 A7 2.05473 0.00002 0.00784 0.05397 0.06147 2.11620 A8 2.19116 -0.00003 0.00399 0.03572 0.04035 2.23152 A9 2.12741 0.00009 0.00812 -0.00747 -0.00045 2.12697 A10 2.14936 -0.00006 -0.00645 0.00606 0.00011 2.14947 A11 1.69466 -0.00003 -0.00520 0.00637 0.00072 1.69538 A12 0.57103 -0.00005 -0.01331 -0.02330 -0.03571 0.53532 A13 0.72818 0.00002 -0.00249 -0.05201 -0.05502 0.67316 A14 1.67961 0.00000 -0.00153 0.00905 0.00697 1.68657 A15 2.00640 -0.00003 -0.00165 0.00139 0.00032 2.00672 A16 1.24731 -0.00004 -0.01647 -0.07634 -0.09326 1.15405 A17 2.19328 -0.00003 0.00420 0.03527 0.04006 2.23334 A18 2.12751 0.00008 0.00762 -0.00703 -0.00049 2.12702 A19 2.14935 -0.00006 -0.00632 0.00593 0.00010 2.14945 A20 1.68613 -0.00003 -0.00487 0.00770 0.00239 1.68852 A21 0.57328 -0.00005 -0.01325 -0.02347 -0.03589 0.53738 A22 0.73785 0.00002 -0.00284 -0.05311 -0.05646 0.68139 A23 1.67550 0.00001 -0.00093 0.00967 0.00811 1.68361 A24 2.00630 -0.00003 -0.00128 0.00108 0.00038 2.00669 A25 1.25647 -0.00004 -0.01695 -0.07718 -0.09461 1.16186 A26 2.19289 0.00004 0.00313 -0.00215 -0.00034 2.19255 A27 1.99679 0.00004 0.00652 -0.00555 -0.00048 1.99631 A28 1.55669 0.00000 -0.00015 0.00033 0.00020 1.55689 A29 1.73665 -0.00001 -0.00233 -0.00584 -0.00777 1.72888 A30 2.09350 -0.00008 -0.00965 0.00771 0.00082 2.09432 A31 2.34103 0.00000 0.00314 0.04200 0.04549 2.38652 A32 2.04756 0.00002 0.00843 0.05473 0.06277 2.11033 A33 2.08399 0.00003 0.00572 0.02138 0.02760 2.11158 A34 1.58589 0.00000 -0.00022 -0.00087 -0.00105 1.58484 A35 0.59693 0.00001 -0.00629 -0.02008 -0.02554 0.57138 A36 0.60064 -0.00001 -0.01677 -0.03532 -0.05191 0.54873 A37 1.84916 0.00002 -0.00277 -0.00926 -0.01196 1.83720 A38 2.14262 0.00003 0.00512 -0.00415 0.00058 2.14320 A39 1.56221 0.00001 0.00964 0.04071 0.05009 1.61229 A40 2.00132 -0.00005 -0.00790 0.00664 -0.00034 2.00098 A41 1.51931 0.00004 0.02207 0.05274 0.07534 1.59465 A42 2.14654 0.00001 -0.00520 -0.01635 -0.02109 2.12545 A43 2.13916 0.00002 0.00283 -0.00247 -0.00020 2.13896 A44 1.74967 0.00002 -0.00095 -0.00212 -0.00414 1.74553 A45 0.94038 -0.00003 -0.00872 -0.02664 -0.03547 0.90491 A46 0.51888 -0.00002 -0.01011 -0.02094 -0.03033 0.48855 A47 1.41699 -0.00005 -0.01993 -0.04870 -0.06860 1.34839 A48 1.84983 0.00002 -0.00258 -0.00828 -0.01081 1.83902 A49 1.58910 0.00000 -0.00007 -0.00039 -0.00045 1.58865 A50 2.08095 0.00003 0.00567 0.02121 0.02740 2.10835 A51 0.59837 0.00000 -0.00648 -0.02026 -0.02587 0.57250 A52 0.60257 -0.00002 -0.01674 -0.03541 -0.05197 0.55060 A53 2.14256 0.00003 0.00536 -0.00434 0.00058 2.14314 A54 2.14904 0.00001 -0.00512 -0.01570 -0.02036 2.12868 A55 2.13936 0.00001 0.00164 -0.00150 -0.00008 2.13928 A56 1.74525 0.00002 -0.00061 -0.00047 -0.00214 1.74311 A57 1.55551 0.00001 0.00977 0.04094 0.05045 1.60596 A58 2.00118 -0.00004 -0.00697 0.00586 -0.00045 2.00072 A59 1.51726 0.00005 0.02202 0.05215 0.07472 1.59199 A60 0.94595 -0.00003 -0.00889 -0.02776 -0.03687 0.90908 A61 0.52269 -0.00002 -0.01005 -0.02147 -0.03084 0.49186 A62 1.42392 -0.00005 -0.02025 -0.04996 -0.07025 1.35367 D1 -0.89266 0.00005 0.00885 0.04361 0.05422 -0.83844 D2 -3.13654 0.00002 0.00172 -0.00632 -0.00486 -3.14140 D3 -0.00213 0.00004 0.00439 -0.01001 -0.00657 -0.00870 D4 2.24477 0.00004 0.00692 0.04813 0.05616 2.30094 D5 0.00089 0.00001 -0.00022 -0.00181 -0.00291 -0.00202 D6 3.13531 0.00003 0.00246 -0.00550 -0.00463 3.13068 D7 -0.00333 0.00000 0.00010 0.00026 0.00037 -0.00296 D8 3.13445 -0.00001 -0.00173 0.00460 0.00225 3.13670 D9 0.70293 -0.00003 -0.00860 -0.04360 -0.05323 0.64971 D10 0.93642 -0.00005 -0.01382 -0.05532 -0.06944 0.86698 D11 -3.14096 0.00002 0.00194 -0.00406 -0.00148 3.14074 D12 -0.00318 0.00000 0.00011 0.00027 0.00040 -0.00279 D13 -2.43470 -0.00001 -0.00676 -0.04793 -0.05508 -2.48978 D14 -2.20122 -0.00004 -0.01198 -0.05964 -0.07129 -2.27251 D15 -0.70506 0.00003 0.00860 0.04375 0.05339 -0.65167 D16 2.43272 0.00001 0.00678 0.04809 0.05528 2.48799 D17 0.00120 0.00000 -0.00009 -0.00011 -0.00020 0.00100 D18 0.23468 -0.00002 -0.00531 -0.01183 -0.01641 0.21827 D19 -0.93646 0.00005 0.01374 0.05520 0.06923 -0.86723 D20 2.20131 0.00003 0.01191 0.05954 0.07111 2.27242 D21 -0.23021 0.00002 0.00504 0.01134 0.01564 -0.21457 D22 0.00328 0.00000 -0.00018 -0.00038 -0.00058 0.00270 D23 2.24874 0.00005 0.00901 0.00458 0.01407 2.26280 D24 -0.00331 0.00000 0.00020 0.00020 0.00042 -0.00289 D25 2.80971 0.00001 0.00386 0.01424 0.01819 2.82790 D26 1.86465 0.00003 0.00568 0.01288 0.01880 1.88346 D27 -1.86858 0.00010 0.02077 0.02402 0.04587 -1.82271 D28 2.16256 0.00005 0.01196 0.01964 0.03222 2.19478 D29 -1.30760 0.00006 0.01561 0.03368 0.04999 -1.25761 D30 -2.25266 0.00008 0.01743 0.03232 0.05060 -2.20206 D31 -1.91224 0.00008 0.01000 0.00889 0.02103 -1.89121 D32 0.90523 -0.00005 -0.00905 -0.04514 -0.05598 0.84925 D33 -2.23236 -0.00003 -0.00713 -0.04967 -0.05795 -2.29031 D34 3.13650 -0.00002 -0.00188 0.00656 0.00496 3.14146 D35 -0.00109 -0.00001 0.00003 0.00202 0.00299 0.00190 D36 0.00198 -0.00004 -0.00423 0.00999 0.00669 0.00866 D37 -3.13561 -0.00003 -0.00231 0.00546 0.00471 -3.13089 D38 -0.00331 0.00000 0.00020 0.00020 0.00042 -0.00290 D39 -2.25620 -0.00005 -0.00899 -0.00426 -0.01365 -2.26985 D40 -2.80744 -0.00001 -0.00371 -0.01458 -0.01843 -2.82587 D41 -1.85758 -0.00003 -0.00524 -0.01386 -0.01943 -1.87701 D42 -2.17103 -0.00005 -0.01151 -0.01865 -0.03074 -2.20177 D43 1.85927 -0.00010 -0.02070 -0.02311 -0.04481 1.81446 D44 1.30803 -0.00006 -0.01542 -0.03343 -0.04959 1.25844 D45 2.25789 -0.00008 -0.01695 -0.03271 -0.05059 2.20730 D46 -1.29315 -0.00009 -0.01339 -0.02302 -0.03779 -1.33094 D47 0.24494 -0.00001 -0.00709 -0.01995 -0.02603 0.21891 D48 0.00131 0.00000 -0.00010 -0.00012 -0.00022 0.00109 D49 2.20631 0.00005 0.00968 0.02473 0.03522 2.24153 D50 0.22590 0.00000 -0.00566 -0.01888 -0.02342 0.20248 D51 -0.92032 0.00002 0.00694 0.02316 0.03094 -0.88938 D52 0.58670 -0.00002 -0.01740 -0.03701 -0.05412 0.53258 D53 0.00503 0.00000 -0.00021 -0.00054 -0.00076 0.00427 D54 -0.23861 0.00001 0.00678 0.01928 0.02505 -0.21356 D55 1.96640 0.00007 0.01656 0.04414 0.06049 2.02689 D56 -0.01401 0.00001 0.00122 0.00053 0.00185 -0.01216 D57 -1.16023 0.00004 0.01382 0.04256 0.05621 -1.10403 D58 0.34679 -0.00001 -0.01052 -0.01761 -0.02885 0.31794 D59 -1.96140 -0.00007 -0.01669 -0.04472 -0.06119 -2.02259 D60 -2.20504 -0.00005 -0.00969 -0.02489 -0.03538 -2.24042 D61 -0.00003 0.00000 0.00008 -0.00004 0.00005 0.00002 D62 -1.98044 -0.00006 -0.01526 -0.04364 -0.05859 -2.03903 D63 -3.12666 -0.00003 -0.00266 -0.00161 -0.00423 -3.13089 D64 -1.61965 -0.00007 -0.02700 -0.06178 -0.08928 -1.70893 D65 0.02697 -0.00001 -0.00185 -0.00193 -0.00386 0.02311 D66 -0.21666 0.00000 0.00515 0.01790 0.02195 -0.19471 D67 1.98834 0.00005 0.01492 0.04275 0.05739 2.04573 D68 0.00793 0.00000 -0.00041 -0.00086 -0.00125 0.00668 D69 -1.13829 0.00003 0.01218 0.04118 0.05311 -1.08518 D70 0.36873 -0.00002 -0.01216 -0.01899 -0.03195 0.33678 D71 1.16507 -0.00004 -0.01371 -0.04310 -0.05667 1.10840 D72 0.92143 -0.00002 -0.00672 -0.02327 -0.03086 0.89057 D73 3.12644 0.00003 0.00306 0.00158 0.00457 3.13101 D74 1.14603 -0.00003 -0.01228 -0.04203 -0.05406 1.09196 D75 -0.00019 0.00000 0.00032 0.00001 0.00030 0.00010 D76 1.50683 -0.00005 -0.02402 -0.06016 -0.08476 1.42206 D77 -0.33641 0.00000 0.01026 0.01674 0.02767 -0.30875 D78 -0.58005 0.00002 0.01725 0.03656 0.05348 -0.52658 D79 1.62496 0.00007 0.02703 0.06142 0.08891 1.71387 D80 -0.35545 0.00001 0.01169 0.01781 0.03027 -0.32518 D81 -1.50167 0.00004 0.02429 0.05985 0.08463 -1.41704 D82 0.00534 0.00000 -0.00005 -0.00033 -0.00043 0.00492 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.233459 0.001800 NO RMS Displacement 0.053298 0.001200 NO Predicted change in Energy=-8.434994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657626 0.702977 -0.269371 2 6 0 0.821386 1.493419 0.407991 3 6 0 0.779031 -1.511204 0.411872 4 6 0 1.636209 -0.746368 -0.268695 5 1 0 2.449308 1.147301 -0.899828 6 1 0 2.412655 -1.214433 -0.900914 7 6 0 -2.200856 0.690561 -0.170380 8 1 0 -2.749334 1.289508 0.568741 9 6 0 -2.215312 -0.635809 -0.173731 10 1 0 -2.776795 -1.226334 0.562407 11 1 0 0.818777 -2.607152 0.367239 12 1 0 0.893596 2.587687 0.362457 13 1 0 -1.657069 -1.231724 -0.909292 14 1 0 -1.629707 1.277551 -0.903127 15 1 0 0.010189 1.107736 1.041747 16 1 0 -0.018577 -1.101161 1.047714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335259 0.000000 3 C 2.477623 3.004924 0.000000 4 C 1.449503 2.477597 1.335253 0.000000 5 H 1.105287 2.116676 3.402650 2.155328 0.000000 6 H 2.155313 3.402621 2.116650 1.105285 2.362019 7 C 3.859771 3.180102 3.750535 4.098475 4.729136 8 H 4.524129 3.580149 4.507544 4.907043 5.403961 9 C 4.098919 3.754138 3.174167 3.854277 5.046323 10 H 4.906952 4.513071 3.570393 4.516160 5.923211 11 H 3.473599 4.100775 1.097576 2.129583 4.284858 12 H 2.129573 1.097593 4.100789 3.473579 2.467451 13 H 3.890985 3.912081 2.785348 3.389928 4.745754 14 H 3.396813 2.788098 3.912594 3.894221 4.081096 15 H 2.144040 1.099290 2.801197 2.792651 3.117784 16 H 2.792720 2.801184 1.099367 2.144091 3.865095 6 7 8 9 10 6 H 0.000000 7 C 5.044519 0.000000 8 H 5.922477 1.098119 0.000000 9 C 4.720347 1.326453 2.131500 0.000000 10 H 5.391831 2.131471 2.516000 1.098127 0.000000 11 H 2.467454 4.503568 5.287341 3.658488 3.856538 12 H 4.284829 3.668602 3.872824 4.510403 5.297028 13 H 4.069769 2.129994 3.119973 1.098999 1.849246 14 H 4.748756 1.098948 1.849352 2.129765 3.119782 15 H 3.865002 2.555779 2.805663 3.077368 3.666733 16 H 3.117832 3.075120 3.660840 2.556194 2.803383 11 12 13 14 15 11 H 0.000000 12 H 5.195380 0.000000 13 H 3.106629 4.765620 0.000000 14 H 4.764433 3.112109 2.509431 0.000000 15 H 3.861239 1.852592 3.472661 2.549634 0.000000 16 H 1.852624 3.861249 2.555694 3.472721 2.209093 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 -1.637430 -0.722215 -0.258724 2 6 0 -0.788099 -1.502793 0.413772 3 6 0 -0.780492 1.502120 0.417003 4 6 0 -1.632783 0.727280 -0.258366 5 1 0 -2.427642 -1.175797 -0.884415 6 1 0 -2.418328 1.186203 -0.886032 7 6 0 2.221169 -0.665135 -0.182620 8 1 0 2.780913 -1.257547 0.553315 9 6 0 2.220255 0.661313 -0.186232 10 1 0 2.779222 1.258443 0.546484 11 1 0 -0.833182 2.597526 0.372462 12 1 0 -0.847910 -2.597832 0.368812 13 1 0 1.650802 1.250581 -0.918548 14 1 0 1.652516 -1.258841 -0.911889 15 1 0 0.022324 -1.107622 1.042654 16 1 0 0.025563 1.101462 1.048158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782481 2.0672241 1.5122342 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6900126393 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.761941627007E-01 A.U. after 11 cycles Convg = 0.8909D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.88D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.63D-03 Max=3.24D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.51D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.90D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.95D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.54D-09 Max=3.80D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000285297 -0.000196494 -0.000019194 2 6 0.000380777 0.000177409 -0.000109188 3 6 0.000333723 -0.000157269 -0.000071303 4 6 0.000304158 0.000188795 -0.000030157 5 1 -0.000005032 0.000263747 0.000271978 6 1 -0.000008907 -0.000264465 0.000270458 7 6 -0.000563970 -0.000107394 0.000115496 8 1 -0.000301315 0.000000303 -0.000118412 9 6 -0.000573683 0.000079396 0.000131053 10 1 -0.000304589 0.000009182 -0.000111166 11 1 0.000046107 -0.000110169 0.000052961 12 1 0.000047114 0.000100895 0.000054499 13 1 -0.000206358 -0.000059044 0.000033291 14 1 -0.000196145 0.000108686 0.000015796 15 1 0.000364919 0.000166831 -0.000225778 16 1 0.000397903 -0.000200409 -0.000260334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573683 RMS 0.000222658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000342648 RMS 0.000077278 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -8.60D-04 DEPred=-8.43D-04 R= 1.02D+00 SS= 1.41D+00 RLast= 1.04D+00 DXNew= 5.0454D+00 3.1144D+00 Trust test= 1.02D+00 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- -0.00006 0.00002 0.00010 0.00020 0.00037 Eigenvalues --- 0.00093 0.00118 0.00664 0.00668 0.00968 Eigenvalues --- 0.01037 0.01104 0.01135 0.01253 0.01722 Eigenvalues --- 0.02189 0.02340 0.02537 0.02702 0.03860 Eigenvalues --- 0.03951 0.05283 0.05557 0.05849 0.06589 Eigenvalues --- 0.06880 0.08514 0.08951 0.24918 0.25366 Eigenvalues --- 0.29284 0.29686 0.30576 0.30815 0.31162 Eigenvalues --- 0.31555 0.34659 0.35387 0.46428 0.57397 Eigenvalues --- 0.60790 0.78631 Use linear search instead of GDIIS. RFO step: Lambda=-2.55093683D-04 EMin=-6.00434435D-05 Quintic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08122258 RMS(Int)= 0.09133674 Iteration 2 RMS(Cart)= 0.03615232 RMS(Int)= 0.03650738 Iteration 3 RMS(Cart)= 0.02453288 RMS(Int)= 0.00853667 Iteration 4 RMS(Cart)= 0.00040623 RMS(Int)= 0.00852093 Iteration 5 RMS(Cart)= 0.00000282 RMS(Int)= 0.00852093 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00852093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52327 -0.00004 -0.00007 -0.00071 0.01029 2.53357 R2 2.73916 0.00034 -0.00001 0.00046 0.00106 2.74023 R3 2.08869 -0.00005 0.00022 -0.00007 0.00014 2.08884 R4 7.29391 0.00015 0.68359 0.07959 0.75101 8.04492 R5 6.41905 0.00016 0.56280 0.08680 0.63800 7.05704 R6 6.00952 0.00017 0.47411 -0.01751 0.45444 6.46396 R7 6.76550 0.00019 0.64220 -0.00241 0.63288 7.39839 R8 2.07415 0.00002 0.00001 0.00022 0.00223 2.07638 R9 5.26874 0.00010 0.27493 -0.03861 0.24912 5.51786 R10 2.07736 -0.00022 0.00276 -0.00289 0.02750 2.10486 R11 2.52326 -0.00004 -0.00009 -0.00067 0.01003 2.53330 R12 5.99831 0.00016 0.47666 -0.01753 0.45673 6.45504 R13 6.74707 0.00018 0.64448 -0.00152 0.63621 7.38328 R14 2.07412 0.00003 -0.00002 0.00028 0.00215 2.07627 R15 5.26354 0.00011 0.27110 -0.03909 0.24520 5.50875 R16 2.07750 -0.00026 0.00294 -0.00322 0.02777 2.10527 R17 2.08869 -0.00005 0.00021 -0.00006 0.00015 2.08884 R18 7.28353 0.00015 0.68510 0.07986 0.75216 8.03568 R19 6.40604 0.00017 0.56108 0.08739 0.63840 7.04443 R20 2.07514 -0.00003 0.00003 0.00006 0.00233 2.07748 R21 2.50663 0.00017 -0.00104 0.00035 -0.00129 2.50534 R22 6.93265 0.00013 0.43873 -0.00557 0.42679 7.35944 R23 2.07671 0.00004 -0.00037 0.00070 -0.00157 2.07514 R24 4.82972 0.00015 0.15623 -0.15535 0.02667 4.85639 R25 2.07516 -0.00002 0.00003 0.00006 0.00229 2.07745 R26 6.91354 0.00013 0.44567 -0.00653 0.43286 7.34640 R27 2.07681 0.00001 -0.00025 0.00050 -0.00096 2.07585 R28 4.83051 0.00016 0.15322 -0.15399 0.02492 4.85543 A1 2.19250 0.00005 -0.00064 0.00284 -0.01348 2.17903 A2 2.09435 -0.00009 0.00161 -0.00443 0.02981 2.12416 A3 1.99633 0.00005 -0.00096 0.00159 -0.01633 1.98000 A4 1.55280 -0.00001 0.00260 0.00003 0.00205 1.55484 A5 1.72634 -0.00001 -0.01384 -0.00225 -0.01502 1.71132 A6 2.39198 0.00001 0.08884 0.05354 0.14212 2.53410 A7 2.11620 0.00001 0.12295 0.05574 0.17522 2.29142 A8 2.23152 -0.00001 0.08071 0.04667 0.12735 2.35887 A9 2.12697 0.00012 -0.00089 0.00150 -0.01488 2.11209 A10 2.14947 -0.00010 0.00022 -0.00062 0.01007 2.15953 A11 1.69538 -0.00003 0.00145 0.00497 0.00212 1.69750 A12 0.53532 -0.00002 -0.07142 -0.00067 -0.06872 0.46660 A13 0.67316 -0.00003 -0.11004 -0.06911 -0.17077 0.50239 A14 1.68657 -0.00001 0.01393 0.00671 0.01581 1.70238 A15 2.00672 -0.00002 0.00065 -0.00085 0.00473 2.01145 A16 1.15405 -0.00006 -0.18652 -0.07398 -0.25998 0.89407 A17 2.23334 -0.00001 0.08013 0.04686 0.12662 2.35997 A18 2.12702 0.00011 -0.00098 0.00154 -0.01485 2.11217 A19 2.14945 -0.00009 0.00019 -0.00053 0.00999 2.15945 A20 1.68852 -0.00003 0.00478 0.00492 0.00542 1.69394 A21 0.53738 -0.00002 -0.07179 -0.00069 -0.06965 0.46773 A22 0.68139 -0.00003 -0.11292 -0.06855 -0.17323 0.50816 A23 1.68361 0.00000 0.01622 0.00571 0.01653 1.70014 A24 2.00669 -0.00002 0.00077 -0.00098 0.00479 2.01147 A25 1.16186 -0.00006 -0.18921 -0.07315 -0.26189 0.89997 A26 2.19255 0.00004 -0.00067 0.00283 -0.01297 2.17958 A27 1.99631 0.00005 -0.00096 0.00163 -0.01641 1.97990 A28 1.55689 -0.00001 0.00040 0.00031 0.00064 1.55753 A29 1.72888 -0.00001 -0.01555 -0.00161 -0.01503 1.71385 A30 2.09432 -0.00009 0.00165 -0.00445 0.02938 2.12370 A31 2.38652 0.00001 0.09099 0.05285 0.14354 2.53006 A32 2.11033 0.00001 0.12554 0.05521 0.17685 2.28717 A33 2.11158 0.00000 0.05519 -0.00475 0.05284 2.16442 A34 1.58484 0.00001 -0.00210 0.00009 -0.00166 1.58319 A35 0.57138 0.00000 -0.05109 -0.00392 -0.05088 0.52050 A36 0.54873 -0.00009 -0.10381 -0.02636 -0.13460 0.41413 A37 1.83720 0.00002 -0.02392 0.00179 -0.02349 1.81371 A38 2.14320 0.00000 0.00116 -0.00127 -0.00289 2.14031 A39 1.61229 0.00000 0.10017 0.00639 0.10464 1.71693 A40 2.00098 -0.00003 -0.00067 0.00037 0.00589 2.00687 A41 1.59465 0.00008 0.15067 0.01488 0.17416 1.76881 A42 2.12545 0.00002 -0.04217 0.00150 -0.03948 2.08598 A43 2.13896 0.00003 -0.00040 0.00089 -0.00295 2.13600 A44 1.74553 0.00002 -0.00828 0.00772 -0.01057 1.73496 A45 0.90491 -0.00001 -0.07094 -0.00938 -0.07889 0.82601 A46 0.48855 -0.00005 -0.06066 -0.01254 -0.06881 0.41974 A47 1.34839 -0.00008 -0.13719 -0.02380 -0.16210 1.18629 A48 1.83902 0.00002 -0.02162 0.00170 -0.02150 1.81752 A49 1.58865 0.00001 -0.00089 -0.00043 -0.00103 1.58762 A50 2.10835 0.00000 0.05480 -0.00424 0.05310 2.16144 A51 0.57250 0.00001 -0.05173 -0.00392 -0.05134 0.52116 A52 0.55060 -0.00009 -0.10394 -0.02612 -0.13451 0.41609 A53 2.14314 0.00000 0.00116 -0.00122 -0.00311 2.14002 A54 2.12868 0.00002 -0.04072 0.00147 -0.03817 2.09051 A55 2.13928 0.00002 -0.00017 0.00038 -0.00079 2.13849 A56 1.74311 0.00003 -0.00427 0.00808 -0.00636 1.73675 A57 1.60596 0.00000 0.10090 0.00725 0.10632 1.71228 A58 2.00072 -0.00002 -0.00091 0.00084 0.00395 2.00467 A59 1.59199 0.00008 0.14945 0.01473 0.17308 1.76507 A60 0.90908 -0.00001 -0.07375 -0.01009 -0.08297 0.82611 A61 0.49186 -0.00006 -0.06167 -0.01203 -0.06956 0.42229 A62 1.35367 -0.00009 -0.14050 -0.02377 -0.16541 1.18826 D1 -0.83844 0.00011 0.10844 0.08469 0.20792 -0.63052 D2 -3.14140 0.00000 -0.00972 0.00080 -0.01006 3.13173 D3 -0.00870 0.00003 -0.01315 0.00418 -0.01782 -0.02652 D4 2.30094 0.00009 0.11233 0.08724 0.20876 2.50969 D5 -0.00202 -0.00002 -0.00583 0.00335 -0.00922 -0.01124 D6 3.13068 0.00001 -0.00926 0.00673 -0.01699 3.11369 D7 -0.00296 0.00000 0.00073 -0.00092 -0.00002 -0.00298 D8 3.13670 -0.00002 0.00449 0.00150 0.00079 3.13749 D9 0.64971 -0.00005 -0.10646 -0.06497 -0.17326 0.47645 D10 0.86698 -0.00006 -0.13888 -0.06708 -0.20387 0.66311 D11 3.14074 0.00002 -0.00297 -0.00334 -0.00084 3.13990 D12 -0.00279 0.00000 0.00079 -0.00092 -0.00003 -0.00282 D13 -2.48978 -0.00003 -0.11016 -0.06739 -0.17408 -2.66387 D14 -2.27251 -0.00004 -0.14258 -0.06949 -0.20470 -2.47721 D15 -0.65167 0.00005 0.10679 0.06370 0.17251 -0.47916 D16 2.48799 0.00003 0.11055 0.06612 0.17332 2.66131 D17 0.00100 0.00000 -0.00040 -0.00035 -0.00073 0.00027 D18 0.21827 0.00000 -0.03283 -0.00246 -0.03134 0.18693 D19 -0.86723 0.00006 0.13846 0.06548 0.20188 -0.66536 D20 2.27242 0.00003 0.14222 0.06790 0.20269 2.47511 D21 -0.21457 0.00000 0.03127 0.00143 0.02864 -0.18593 D22 0.00270 0.00000 -0.00115 -0.00068 -0.00197 0.00073 D23 2.26280 0.00001 0.02813 -0.00302 0.02652 2.28932 D24 -0.00289 0.00000 0.00083 0.00099 0.00203 -0.00086 D25 2.82790 0.00002 0.03639 0.02701 0.06382 2.89172 D26 1.88346 0.00007 0.03761 0.02985 0.07408 1.95754 D27 -1.82271 0.00008 0.09173 0.04012 0.13950 -1.68322 D28 2.19478 0.00007 0.06443 0.04412 0.11501 2.30979 D29 -1.25761 0.00010 0.09998 0.07015 0.17679 -1.08082 D30 -2.20206 0.00015 0.10121 0.07299 0.18706 -2.01500 D31 -1.89121 0.00010 0.04206 0.02480 0.08265 -1.80856 D32 0.84925 -0.00011 -0.11196 -0.08405 -0.21117 0.63807 D33 -2.29031 -0.00009 -0.11591 -0.08661 -0.21200 -2.50231 D34 3.14146 0.00000 0.00992 -0.00096 0.01039 -3.13133 D35 0.00190 0.00002 0.00597 -0.00351 0.00957 0.01147 D36 0.00866 -0.00003 0.01337 -0.00436 0.01745 0.02611 D37 -3.13089 -0.00001 0.00942 -0.00691 0.01662 -3.11427 D38 -0.00290 0.00000 0.00083 0.00099 0.00204 -0.00086 D39 -2.26985 -0.00001 -0.02731 0.00509 -0.02302 -2.29287 D40 -2.82587 -0.00002 -0.03686 -0.02672 -0.06420 -2.89007 D41 -1.87701 -0.00008 -0.03886 -0.02851 -0.07440 -1.95141 D42 -2.20177 -0.00007 -0.06148 -0.04196 -0.10951 -2.31128 D43 1.81446 -0.00008 -0.08962 -0.03785 -0.13456 1.67990 D44 1.25844 -0.00010 -0.09917 -0.06966 -0.17575 1.08269 D45 2.20730 -0.00015 -0.10117 -0.07146 -0.18594 2.02136 D46 -1.33094 -0.00009 -0.07558 -0.02461 -0.11118 -1.44211 D47 0.21891 -0.00003 -0.05206 -0.01888 -0.06467 0.15424 D48 0.00109 0.00000 -0.00044 -0.00038 -0.00079 0.00029 D49 2.24153 0.00001 0.07043 -0.00692 0.06648 2.30801 D50 0.20248 -0.00001 -0.04685 -0.01859 -0.05845 0.14403 D51 -0.88938 -0.00001 0.06187 -0.00677 0.05847 -0.83092 D52 0.53258 -0.00010 -0.10824 -0.03000 -0.14182 0.39076 D53 0.00427 0.00000 -0.00152 -0.00073 -0.00232 0.00195 D54 -0.21356 0.00003 0.05010 0.01777 0.06156 -0.15200 D55 2.02689 0.00004 0.12097 0.01123 0.12884 2.15572 D56 -0.01216 0.00002 0.00369 -0.00044 0.00390 -0.00826 D57 -1.10403 0.00002 0.11241 0.01138 0.12082 -0.98321 D58 0.31794 -0.00007 -0.05770 -0.01185 -0.07946 0.23847 D59 -2.02259 -0.00004 -0.12238 -0.01210 -0.13112 -2.15372 D60 -2.24042 -0.00001 -0.07076 0.00640 -0.06725 -2.30767 D61 0.00002 0.00000 0.00011 -0.00014 0.00003 0.00005 D62 -2.03903 -0.00002 -0.11717 -0.01181 -0.12490 -2.16393 D63 -3.13089 -0.00003 -0.00845 0.00001 -0.00799 -3.13888 D64 -1.70893 -0.00012 -0.17857 -0.02322 -0.20827 -1.91720 D65 0.02311 -0.00002 -0.00771 -0.00179 -0.01018 0.01293 D66 -0.19471 0.00001 0.04391 0.01671 0.05369 -0.14102 D67 2.04573 0.00002 0.11477 0.01018 0.12097 2.16670 D68 0.00668 0.00000 -0.00251 -0.00150 -0.00396 0.00272 D69 -1.08518 0.00000 0.10621 0.01032 0.11295 -0.97223 D70 0.33678 -0.00009 -0.06390 -0.01291 -0.08733 0.24945 D71 1.10840 -0.00002 -0.11334 -0.01250 -0.12301 0.98539 D72 0.89057 0.00001 -0.06172 0.00599 -0.05914 0.83144 D73 3.13101 0.00003 0.00915 -0.00054 0.00814 3.13915 D74 1.09196 0.00000 -0.10813 -0.01221 -0.11679 0.97517 D75 0.00010 0.00000 0.00059 -0.00040 0.00012 0.00023 D76 1.42206 -0.00009 -0.16953 -0.02363 -0.20016 1.22191 D77 -0.30875 0.00007 0.05533 0.01094 0.07577 -0.23298 D78 -0.52658 0.00010 0.10695 0.02944 0.13964 -0.38693 D79 1.71387 0.00011 0.17782 0.02291 0.20692 1.92078 D80 -0.32518 0.00008 0.06054 0.01123 0.08199 -0.24320 D81 -1.41704 0.00008 0.16926 0.02305 0.19890 -1.21814 D82 0.00492 -0.00001 -0.00086 -0.00018 -0.00138 0.00354 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.550571 0.001800 NO RMS Displacement 0.129668 0.001200 NO Predicted change in Energy=-1.008444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848680 0.700879 -0.235826 2 6 0 0.900112 1.480592 0.302465 3 6 0 0.859454 -1.501926 0.304732 4 6 0 1.827904 -0.749037 -0.235982 5 1 0 2.738749 1.128022 -0.732972 6 1 0 2.704005 -1.201284 -0.735734 7 6 0 -2.405905 0.693913 -0.087092 8 1 0 -2.997475 1.292359 0.620358 9 6 0 -2.420222 -0.631779 -0.088539 10 1 0 -3.024731 -1.218581 0.617706 11 1 0 0.912914 -2.598981 0.276645 12 1 0 0.984432 2.575775 0.274745 13 1 0 -1.826484 -1.228101 -0.794626 14 1 0 -1.798852 1.276303 -0.792903 15 1 0 -0.021863 1.087221 0.788124 16 1 0 -0.049592 -1.082819 0.793728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340705 0.000000 3 C 2.474494 2.982796 0.000000 4 C 1.450065 2.474261 1.340563 0.000000 5 H 1.105364 2.139398 3.394880 2.144759 0.000000 6 H 2.144694 3.394753 2.139000 1.105365 2.329567 7 C 4.257189 3.420579 3.954466 4.475423 5.203179 8 H 4.956624 3.915057 4.773212 5.308945 5.895997 9 C 4.474505 3.954695 3.415859 4.252301 5.488824 10 H 5.306880 4.773814 3.907061 4.949476 6.367777 11 H 3.468049 4.079675 1.098716 2.126567 4.271248 12 H 2.126698 1.098774 4.079726 3.467948 2.487792 13 H 4.188084 3.996868 2.915104 3.727752 5.137750 14 H 3.734426 2.919927 3.998744 4.191125 4.540419 15 H 2.167179 1.113842 2.777421 2.800406 3.152202 16 H 2.800892 2.777472 1.114061 2.167188 3.872141 6 7 8 9 10 6 H 0.000000 7 C 5.488504 0.000000 8 H 6.368996 1.099354 0.000000 9 C 5.196239 1.325770 2.130273 0.000000 10 H 5.886468 2.130098 2.511089 1.099340 0.000000 11 H 2.487263 4.689351 5.527369 3.887549 4.186511 12 H 4.271320 3.894447 4.197879 4.691700 5.530655 13 H 4.530950 2.128490 3.118673 1.098492 1.852179 14 H 5.139789 1.098117 1.853176 2.126737 3.117217 15 H 3.871660 2.569893 2.987389 3.078250 3.789852 16 H 3.152076 3.079745 3.789663 2.569381 2.983432 11 12 13 14 15 11 H 0.000000 12 H 5.175251 0.000000 13 H 3.245186 4.849152 0.000000 14 H 4.849272 3.251949 2.504558 0.000000 15 H 3.837122 1.868684 3.335037 2.386020 0.000000 16 H 1.868834 3.837168 2.387744 3.338078 2.170224 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 -1.817152 -0.724174 -0.192295 2 6 0 -0.845752 -1.491750 0.322195 3 6 0 -0.842730 1.491044 0.323874 4 6 0 -1.814704 0.725889 -0.192761 5 1 0 -2.713810 -1.162613 -0.667274 6 1 0 -2.708572 1.166946 -0.670568 7 6 0 2.439385 -0.663439 -0.149122 8 1 0 3.055831 -1.254243 0.543355 9 6 0 2.436914 0.662328 -0.150736 10 1 0 3.051291 1.256841 0.540382 11 1 0 -0.910724 2.587332 0.297277 12 1 0 -0.916892 -2.587915 0.296421 13 1 0 1.818362 1.250980 -0.841797 14 1 0 1.822420 -1.253573 -0.839743 15 1 0 0.082941 -1.086680 0.784895 16 1 0 0.083385 1.083538 0.790116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6059578 1.7481158 1.3217678 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5991313911 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.757396057035E-01 A.U. after 12 cycles Convg = 0.6176D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.16D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.98D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.34D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.93D-09 Max=4.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.006983051 0.001275509 0.003694880 2 6 0.001039859 -0.003655479 -0.001616284 3 6 0.000903341 0.003667248 -0.001420511 4 6 -0.006809697 -0.001036355 0.003593261 5 1 -0.001648578 0.002868359 0.001562030 6 1 -0.001695679 -0.002811736 0.001545572 7 6 -0.000877849 0.000565104 0.000813441 8 1 0.000475522 -0.000095418 -0.000726232 9 6 -0.000959458 -0.000909308 0.000898588 10 1 0.000417202 0.000093034 -0.000648945 11 1 -0.001143796 0.000798096 0.000636496 12 1 -0.001155172 -0.000800683 0.000647444 13 1 -0.000135284 -0.000466198 -0.000107745 14 1 -0.000047544 0.000830417 -0.000187340 15 1 0.009315242 0.003135587 -0.004291551 16 1 0.009304943 -0.003458177 -0.004393103 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315242 RMS 0.002987994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006470067 RMS 0.001276962 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= -4.55D-04 DEPred=-1.01D-03 R= 4.51D-01 Trust test= 4.51D-01 RLast= 2.30D+00 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00014 0.00005 0.00008 0.00034 0.00038 Eigenvalues --- 0.00152 0.00210 0.00681 0.00743 0.00989 Eigenvalues --- 0.01058 0.01091 0.01149 0.01242 0.01680 Eigenvalues --- 0.02099 0.02376 0.02732 0.02831 0.03609 Eigenvalues --- 0.03860 0.05068 0.05424 0.05665 0.06028 Eigenvalues --- 0.06547 0.08118 0.08670 0.21381 0.21705 Eigenvalues --- 0.28580 0.29289 0.30046 0.30091 0.31154 Eigenvalues --- 0.31344 0.34660 0.35331 0.45813 0.53333 Eigenvalues --- 0.58340 0.79253 RFO step: Lambda=-1.16118749D-03 EMin=-1.37847268D-04 Quintic linear search produced a step of -0.29430. Iteration 1 RMS(Cart)= 0.06891993 RMS(Int)= 0.01412643 Iteration 2 RMS(Cart)= 0.01020009 RMS(Int)= 0.00415830 Iteration 3 RMS(Cart)= 0.00011299 RMS(Int)= 0.00415614 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00415614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53357 -0.00606 -0.00303 -0.00779 -0.01148 2.52208 R2 2.74023 0.00264 -0.00031 -0.00046 -0.00301 2.73722 R3 2.08884 -0.00092 -0.00004 -0.00040 -0.00044 2.08839 R4 8.04492 -0.00297 -0.22102 0.01605 -0.20476 7.84016 R5 7.05704 -0.00151 -0.18776 -0.23789 -0.42130 6.63574 R6 6.46396 0.00035 -0.13374 0.12980 -0.00237 6.46159 R7 7.39839 -0.00003 -0.18626 -0.03678 -0.22739 7.17099 R8 2.07638 -0.00038 -0.00066 -0.00157 -0.00265 2.07373 R9 5.51786 0.00121 -0.07332 -0.11279 -0.17973 5.33813 R10 2.10486 -0.00638 -0.00809 -0.02079 -0.03756 2.06730 R11 2.53330 -0.00592 -0.00295 -0.00703 -0.01449 2.51880 R12 6.45504 0.00031 -0.13442 0.13725 0.00438 6.45942 R13 7.38328 -0.00001 -0.18724 0.40812 0.21495 7.59822 R14 2.07627 -0.00034 -0.00063 -0.00118 -0.00146 2.07482 R15 5.50875 0.00121 -0.07216 0.23024 0.16265 5.67139 R16 2.10527 -0.00647 -0.00817 -0.02029 -0.03681 2.06846 R17 2.08884 -0.00089 -0.00004 -0.00015 -0.00019 2.08864 R18 8.03568 -0.00295 -0.22136 0.28228 0.06225 8.09793 R19 7.04443 -0.00139 -0.18788 0.43972 0.25381 7.29824 R20 2.07748 -0.00090 -0.00069 -0.00146 -0.00016 2.07732 R21 2.50534 0.00149 0.00038 0.00067 0.00358 2.50892 R22 7.35944 -0.00081 -0.12560 0.23138 0.10664 7.46608 R23 2.07514 0.00037 0.00046 0.00117 0.00724 2.08238 R24 4.85639 0.00369 -0.00785 0.12198 0.11008 4.96648 R25 2.07745 -0.00083 -0.00067 -0.00146 0.00164 2.07909 R26 7.34640 -0.00083 -0.12739 0.00608 -0.12066 7.22574 R27 2.07585 0.00014 0.00028 0.00037 0.00249 2.07834 R28 4.85543 0.00368 -0.00733 0.09540 0.08206 4.93748 A1 2.17903 0.00025 0.00397 0.00808 0.01660 2.19562 A2 2.12416 -0.00091 -0.00877 -0.02016 -0.03829 2.08587 A3 1.98000 0.00066 0.00481 0.01208 0.02169 2.00169 A4 1.55484 -0.00009 -0.00060 -0.05527 -0.05659 1.49826 A5 1.71132 0.00008 0.00442 -0.07355 -0.07142 1.63990 A6 2.53410 -0.00041 -0.04183 0.03548 -0.00671 2.52739 A7 2.29142 -0.00064 -0.05157 0.04994 -0.00001 2.29142 A8 2.35887 0.00042 -0.03748 -0.04653 -0.08450 2.27437 A9 2.11209 0.00071 0.00438 0.01207 0.02117 2.13326 A10 2.15953 -0.00083 -0.00296 -0.00929 -0.01231 2.14722 A11 1.69750 -0.00054 -0.00062 0.04150 0.04339 1.74089 A12 0.46660 -0.00013 0.02022 -0.00271 0.01825 0.48485 A13 0.50239 -0.00009 0.05026 -0.01959 0.02669 0.52908 A14 1.70238 -0.00062 -0.00465 0.09690 0.09560 1.79798 A15 2.01145 0.00013 -0.00139 -0.00263 -0.00875 2.00270 A16 0.89407 -0.00046 0.07651 -0.03166 0.04467 0.93874 A17 2.35997 0.00040 -0.03727 0.05490 0.01726 2.37723 A18 2.11217 0.00075 0.00437 0.00915 0.01916 2.13132 A19 2.15945 -0.00087 -0.00294 -0.00484 -0.01280 2.14665 A20 1.69394 -0.00054 -0.00160 -0.04586 -0.04659 1.64735 A21 0.46773 -0.00016 0.02050 -0.04211 -0.02017 0.44756 A22 0.50816 -0.00009 0.05098 -0.00355 0.04251 0.55067 A23 1.70014 -0.00060 -0.00486 -0.09893 -0.09879 1.60135 A24 2.01147 0.00012 -0.00141 -0.00427 -0.00629 2.00518 A25 0.89997 -0.00049 0.07707 -0.03518 0.04040 0.94037 A26 2.17958 0.00029 0.00382 0.01072 0.01678 2.19636 A27 1.97990 0.00064 0.00483 0.01432 0.02898 2.00888 A28 1.55753 -0.00006 -0.00019 0.05609 0.05337 1.61090 A29 1.71385 0.00009 0.00442 0.07117 0.07017 1.78402 A30 2.12370 -0.00093 -0.00865 -0.02505 -0.04576 2.07794 A31 2.53006 -0.00041 -0.04224 -0.01672 -0.06104 2.46902 A32 2.28717 -0.00061 -0.05205 -0.01612 -0.06812 2.21906 A33 2.16442 -0.00063 -0.01555 -0.08316 -0.10112 2.06330 A34 1.58319 0.00010 0.00049 0.16674 0.16865 1.75184 A35 0.52050 -0.00050 0.01497 -0.00318 0.01014 0.53065 A36 0.41413 -0.00182 0.03961 0.00669 0.04485 0.45899 A37 1.81371 -0.00037 0.00691 0.18076 0.18913 2.00284 A38 2.14031 0.00007 0.00085 0.00145 0.00232 2.14263 A39 1.71693 -0.00004 -0.03080 -0.09403 -0.12355 1.59338 A40 2.00687 -0.00055 -0.00173 -0.00431 -0.01559 1.99128 A41 1.76881 0.00106 -0.05126 -0.09077 -0.14369 1.62512 A42 2.08598 -0.00034 0.01162 0.16630 0.17853 2.26450 A43 2.13600 0.00048 0.00087 0.00287 0.01327 2.14928 A44 1.73496 -0.00036 0.00311 0.20211 0.20687 1.94183 A45 0.82601 0.00042 0.02322 -0.08290 -0.05477 0.77124 A46 0.41974 -0.00072 0.02025 -0.03615 -0.01763 0.40211 A47 1.18629 -0.00060 0.04771 -0.13167 -0.08034 1.10594 A48 1.81752 -0.00039 0.00633 -0.18656 -0.17795 1.63957 A49 1.58762 0.00005 0.00030 -0.16756 -0.16555 1.42207 A50 2.16144 -0.00060 -0.01563 0.13201 0.11382 2.27526 A51 0.52116 -0.00047 0.01511 -0.01566 -0.00157 0.51959 A52 0.41609 -0.00182 0.03958 -0.05678 -0.01622 0.39988 A53 2.14002 0.00009 0.00092 0.00120 0.00796 2.14799 A54 2.09051 -0.00035 0.01123 -0.18063 -0.16795 1.92256 A55 2.13849 0.00046 0.00023 0.00173 0.00142 2.13991 A56 1.73675 -0.00035 0.00187 -0.19856 -0.19203 1.54473 A57 1.71228 -0.00003 -0.03129 0.15714 0.12510 1.83738 A58 2.00467 -0.00055 -0.00116 -0.00293 -0.00940 1.99527 A59 1.76507 0.00107 -0.05094 0.18459 0.12908 1.89415 A60 0.82611 0.00041 0.02442 0.01512 0.04498 0.87109 A61 0.42229 -0.00073 0.02047 0.00528 0.02305 0.44534 A62 1.18826 -0.00063 0.04868 0.03046 0.08149 1.26975 D1 -0.63052 0.00096 -0.06119 0.04086 -0.01801 -0.64853 D2 3.13173 -0.00035 0.00296 0.00625 0.00941 3.14114 D3 -0.02652 0.00005 0.00525 0.01817 0.02355 -0.00297 D4 2.50969 0.00047 -0.06144 0.04471 -0.01480 2.49489 D5 -0.01124 -0.00084 0.00271 0.01010 0.01262 0.00138 D6 3.11369 -0.00044 0.00500 0.02202 0.02676 3.14045 D7 -0.00298 0.00000 0.00001 0.04587 0.04504 0.04207 D8 3.13749 -0.00046 -0.00023 0.04184 0.04273 -3.10296 D9 0.47645 -0.00036 0.05099 0.00180 0.05016 0.52660 D10 0.66311 -0.00022 0.06000 -0.01062 0.04582 0.70892 D11 3.13990 0.00046 0.00025 0.04233 0.04201 -3.10128 D12 -0.00282 0.00000 0.00001 0.03829 0.03970 0.03688 D13 -2.66387 0.00010 0.05123 -0.00175 0.04713 -2.61674 D14 -2.47721 0.00023 0.06024 -0.01416 0.04279 -2.43442 D15 -0.47916 0.00036 -0.05077 0.04962 0.00067 -0.47848 D16 2.66131 -0.00010 -0.05101 0.04559 -0.00164 2.65967 D17 0.00027 0.00000 0.00021 0.00555 0.00579 0.00605 D18 0.18693 0.00013 0.00922 -0.00687 0.00145 0.18837 D19 -0.66536 0.00020 -0.05941 0.05377 -0.00213 -0.66749 D20 2.47511 -0.00027 -0.05965 0.04973 -0.00445 2.47067 D21 -0.18593 -0.00017 -0.00843 0.00970 0.00298 -0.18295 D22 0.00073 -0.00003 0.00058 -0.00272 -0.00136 -0.00064 D23 2.28932 -0.00018 -0.00780 0.08499 0.06917 2.35850 D24 -0.00086 0.00001 -0.00060 -0.01783 -0.01899 -0.01985 D25 2.89172 0.00033 -0.01878 0.01251 -0.00531 2.88641 D26 1.95754 0.00049 -0.02180 0.10243 0.07319 2.03073 D27 -1.68322 0.00057 -0.04105 0.05027 0.00269 -1.68052 D28 2.30979 0.00076 -0.03385 -0.05255 -0.08547 2.22431 D29 -1.08082 0.00107 -0.05203 -0.02221 -0.07179 -1.15261 D30 -2.01500 0.00124 -0.05505 0.06771 0.00671 -2.00829 D31 -1.80856 0.00105 -0.02432 -0.03172 -0.07026 -1.87882 D32 0.63807 -0.00100 0.06215 -0.03081 0.03276 0.67083 D33 -2.50231 -0.00050 0.06239 -0.02649 0.03511 -2.46720 D34 -3.13133 0.00036 -0.00306 -0.00348 -0.00730 -3.13863 D35 0.01147 0.00085 -0.00282 0.00085 -0.00495 0.00652 D36 0.02611 -0.00007 -0.00513 -0.00678 -0.01375 0.01236 D37 -3.11427 0.00043 -0.00489 -0.00246 -0.01140 -3.12568 D38 -0.00086 0.00001 -0.00060 -0.01781 -0.01822 -0.01908 D39 -2.29287 0.00021 0.00677 0.05186 0.06350 -2.22937 D40 -2.89007 -0.00034 0.01890 -0.01927 -0.00001 -2.89008 D41 -1.95141 -0.00055 0.02189 0.04651 0.07063 -1.88077 D42 -2.31128 -0.00073 0.03223 -0.13493 -0.09961 -2.41089 D43 1.67990 -0.00053 0.03960 -0.06525 -0.01789 1.66201 D44 1.08269 -0.00108 0.05172 -0.13638 -0.08139 1.00130 D45 2.02136 -0.00129 0.05472 -0.07061 -0.01075 2.01061 D46 -1.44211 -0.00055 0.03272 -0.06805 -0.02528 -1.46740 D47 0.15424 -0.00053 0.01903 -0.01502 0.00482 0.15907 D48 0.00029 0.00000 0.00023 0.00607 0.00647 0.00677 D49 2.30801 -0.00070 -0.01957 0.03525 0.02263 2.33064 D50 0.14403 -0.00035 0.01720 -0.01365 0.00460 0.14862 D51 -0.83092 -0.00083 -0.01721 0.03663 0.02693 -0.80398 D52 0.39076 -0.00181 0.04174 -0.04994 -0.00167 0.38909 D53 0.00195 -0.00001 0.00068 -0.01210 -0.01162 -0.00967 D54 -0.15200 0.00052 -0.01812 0.00899 -0.00997 -0.16197 D55 2.15572 -0.00018 -0.03792 0.03818 0.00618 2.16191 D56 -0.00826 0.00017 -0.00115 -0.01073 -0.01185 -0.02011 D57 -0.98321 -0.00031 -0.03556 0.03956 0.01049 -0.97272 D58 0.23847 -0.00129 0.02339 -0.04702 -0.01812 0.22036 D59 -2.15372 0.00017 0.03859 -0.05139 -0.01872 -2.17244 D60 -2.30767 0.00070 0.01979 -0.03030 -0.01707 -2.32474 D61 0.00005 0.00000 -0.00001 -0.00112 -0.00092 -0.00086 D62 -2.16393 0.00035 0.03676 -0.05002 -0.01895 -2.18288 D63 -3.13888 -0.00013 0.00235 0.00026 0.00339 -3.13549 D64 -1.91720 -0.00111 0.06129 -0.08631 -0.02522 -1.94242 D65 0.01293 -0.00020 0.00300 -0.01065 -0.00795 0.00498 D66 -0.14102 0.00033 -0.01580 0.01043 -0.00630 -0.14731 D67 2.16670 -0.00037 -0.03560 0.03962 0.00986 2.17656 D68 0.00272 -0.00002 0.00117 -0.00929 -0.00817 -0.00546 D69 -0.97223 -0.00050 -0.03324 0.04100 0.01416 -0.95806 D70 0.24945 -0.00148 0.02570 -0.04558 -0.01444 0.23501 D71 0.98539 0.00030 0.03620 -0.04685 -0.01706 0.96833 D72 0.83144 0.00083 0.01740 -0.02576 -0.01541 0.81603 D73 3.13915 0.00014 -0.00240 0.00343 0.00075 3.13990 D74 0.97517 0.00049 0.03437 -0.04548 -0.01728 0.95789 D75 0.00023 0.00001 -0.00004 0.00481 0.00505 0.00528 D76 1.22191 -0.00098 0.05891 -0.08177 -0.02355 1.19835 D77 -0.23298 0.00126 -0.02230 -0.01486 -0.04328 -0.27627 D78 -0.38693 0.00179 -0.04110 0.00623 -0.04163 -0.42857 D79 1.92078 0.00110 -0.06090 0.03542 -0.02548 1.89531 D80 -0.24320 0.00144 -0.02413 -0.01349 -0.04351 -0.28671 D81 -1.21814 0.00097 -0.05854 0.03680 -0.02117 -1.23932 D82 0.00354 -0.00002 0.00041 -0.04978 -0.04978 -0.04624 Item Value Threshold Converged? Maximum Force 0.006470 0.000450 NO RMS Force 0.001277 0.000300 NO Maximum Displacement 0.353797 0.001800 NO RMS Displacement 0.076054 0.001200 NO Predicted change in Energy=-6.604933D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839224 0.742790 -0.236814 2 6 0 0.949997 1.556050 0.336874 3 6 0 0.816281 -1.450620 0.290652 4 6 0 1.785219 -0.704673 -0.239748 5 1 0 2.709220 1.173319 -0.765081 6 1 0 2.636642 -1.204617 -0.736478 7 6 0 -2.304322 0.596191 -0.087219 8 1 0 -2.822857 1.261580 0.617605 9 6 0 -2.498058 -0.717052 -0.110580 10 1 0 -3.188835 -1.234233 0.571924 11 1 0 0.838849 -2.547777 0.255701 12 1 0 1.049074 2.648424 0.303299 13 1 0 -1.973659 -1.381093 -0.813175 14 1 0 -1.611631 1.115242 -0.769169 15 1 0 0.068394 1.192451 0.872910 16 1 0 -0.062411 -1.023428 0.784128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334628 0.000000 3 C 2.477031 3.009997 0.000000 4 C 1.448474 2.478096 1.332892 0.000000 5 H 1.105131 2.110842 3.403358 2.157917 0.000000 6 H 2.162853 3.408539 2.104573 1.105263 2.379215 7 C 4.148836 3.419324 3.751051 4.294166 5.091972 8 H 4.768036 3.794727 4.550412 5.082871 5.702937 9 C 4.578109 4.154069 3.418180 4.285242 5.578316 10 H 5.462971 4.997085 4.020807 5.067589 6.509296 11 H 3.474356 4.106134 1.097945 2.130285 4.287987 12 H 2.132487 1.097372 4.105669 3.475640 2.464438 13 H 4.402403 4.300836 3.001172 3.862063 5.334481 14 H 3.511484 2.824815 3.688038 3.889855 4.321243 15 H 2.137644 1.093967 2.807879 2.790086 3.107627 16 H 2.788917 2.806904 1.094582 2.136273 3.861046 6 7 8 9 10 6 H 0.000000 7 C 5.298828 0.000000 8 H 6.141807 1.099271 0.000000 9 C 5.195634 1.327662 2.133244 0.000000 10 H 5.970676 2.137120 2.522916 1.100209 0.000000 11 H 2.453682 4.458885 5.296250 3.823698 4.248251 12 H 4.295048 3.950877 4.124800 4.907124 5.753873 13 H 4.614315 2.132136 3.122817 1.099811 1.848437 14 H 4.840520 1.101949 1.847059 2.139344 3.131475 15 H 3.864190 2.628147 2.903324 3.346660 4.072951 16 H 3.103217 2.899755 3.587346 2.612804 3.140700 11 12 13 14 15 11 H 0.000000 12 H 5.200670 0.000000 13 H 3.227050 5.159500 0.000000 14 H 4.524701 3.252720 2.522834 0.000000 15 H 3.868314 1.845548 3.692695 2.350504 0.000000 16 H 1.848011 3.866406 2.516381 3.063776 2.221511 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 -1.867113 -0.599746 -0.218296 2 6 0 -1.028092 -1.491661 0.312518 3 6 0 -0.677038 1.497585 0.347922 4 6 0 -1.708063 0.839504 -0.181717 5 1 0 -2.776499 -0.950567 -0.739119 6 1 0 -2.530635 1.414049 -0.645268 7 6 0 2.278283 -0.756822 -0.156180 8 1 0 2.761043 -1.478472 0.518030 9 6 0 2.566498 0.539146 -0.146875 10 1 0 3.306559 0.984706 0.534480 11 1 0 -0.620456 2.594065 0.344345 12 1 0 -1.206994 -2.572570 0.250434 13 1 0 2.077837 1.259810 -0.818767 14 1 0 1.536188 -1.204125 -0.836993 15 1 0 -0.111844 -1.208633 0.838967 16 1 0 0.177951 0.993700 0.809664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779563 1.7643504 1.3309590 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.7523505567 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.751979071890E-01 A.U. after 12 cycles Convg = 0.7812D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.24D-01 Max=3.63D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.77D-02 Max=2.40D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.90D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.08D-04 Max=2.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.44D-05 Max=4.11D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.73D-06 Max=7.05D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.92D-07 Max=5.11D-06 LinEq1: Iter= 7 NonCon= 5 RMS=7.94D-08 Max=4.75D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.80D-09 Max=6.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.001319949 0.000797611 -0.000747355 2 6 0.001341565 0.000769965 -0.000694492 3 6 -0.000716790 -0.002297310 0.000457601 4 6 0.002565662 -0.000347015 -0.001456621 5 1 0.000408144 -0.000419954 -0.000236316 6 1 0.001022317 0.001274913 -0.000214960 7 6 -0.000535547 -0.000576483 -0.000120411 8 1 -0.000034751 -0.000682870 -0.000267994 9 6 0.000384848 0.001215089 0.000164236 10 1 0.000660525 0.001316381 -0.000736482 11 1 0.000318501 0.000030798 -0.000161296 12 1 0.000625185 0.000220659 -0.000296687 13 1 -0.000346475 0.000649323 0.000244827 14 1 -0.001121791 -0.001866477 0.000899533 15 1 -0.002890742 -0.001155159 0.001710092 16 1 -0.003000600 0.001070531 0.001456326 ------------------------------------------------------------------- Cartesian Forces: Max 0.003000600 RMS 0.001127162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002859700 RMS 0.000512721 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -5.42D-04 DEPred=-6.60D-04 R= 8.20D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 5.0454D+00 3.0415D+00 Trust test= 8.20D-01 RLast= 1.01D+00 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00034 -0.00016 -0.00002 0.00006 0.00026 Eigenvalues --- 0.00040 0.00079 0.00678 0.00691 0.00972 Eigenvalues --- 0.00992 0.01027 0.01106 0.01200 0.01537 Eigenvalues --- 0.02139 0.02463 0.02666 0.02769 0.03591 Eigenvalues --- 0.03782 0.05074 0.05282 0.05582 0.06001 Eigenvalues --- 0.06548 0.08084 0.08647 0.23397 0.24115 Eigenvalues --- 0.27493 0.28119 0.30395 0.30555 0.31187 Eigenvalues --- 0.31993 0.34734 0.35405 0.46435 0.54940 Eigenvalues --- 0.60352 0.78081 RFO step: Lambda=-5.11232754D-04 EMin=-3.39309117D-04 Quintic linear search produced a step of -0.28160. Iteration 1 RMS(Cart)= 0.06044774 RMS(Int)= 0.01368504 Iteration 2 RMS(Cart)= 0.00989842 RMS(Int)= 0.00663152 Iteration 3 RMS(Cart)= 0.00025239 RMS(Int)= 0.00662669 Iteration 4 RMS(Cart)= 0.00001208 RMS(Int)= 0.00662668 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00662668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52208 0.00066 0.00323 -0.00229 0.00139 2.52347 R2 2.73722 -0.00012 0.00085 0.00185 0.00367 2.74089 R3 2.08839 0.00027 0.00012 0.00016 0.00028 2.08868 R4 7.84016 0.00079 0.05766 0.11317 0.16865 8.00882 R5 6.63574 0.00044 0.11864 0.03104 0.14841 6.78415 R6 6.46159 0.00024 0.00067 0.08101 0.08130 6.54288 R7 7.17099 0.00008 0.06403 0.04304 0.10862 7.27962 R8 2.07373 0.00002 0.00075 -0.00014 0.00114 2.07488 R9 5.33813 0.00025 0.05061 -0.00083 0.04907 5.38720 R10 2.06730 0.00238 0.01058 -0.00101 0.00974 2.07703 R11 2.51880 0.00235 0.00408 -0.00048 0.00793 2.52673 R12 6.45942 0.00008 -0.00123 0.13373 0.12968 6.58910 R13 7.59822 -0.00053 -0.06053 0.22774 0.16761 7.76584 R14 2.07482 -0.00019 0.00041 -0.00129 0.00411 2.07893 R15 5.67139 -0.00032 -0.04580 0.14172 0.09786 5.76925 R16 2.06846 0.00220 0.01037 -0.00003 0.04855 2.11701 R17 2.08864 0.00031 0.00005 -0.00034 -0.00029 2.08835 R18 8.09793 0.00115 -0.01753 0.30440 0.27913 8.37707 R19 7.29824 0.00057 -0.07147 0.37699 0.29967 7.59792 R20 2.07732 -0.00056 0.00004 -0.00197 -0.00227 2.07505 R21 2.50892 -0.00286 -0.00101 -0.00153 -0.00332 2.50560 R22 7.46608 0.00036 -0.03003 0.02615 -0.00398 7.46210 R23 2.08238 -0.00165 -0.00204 -0.00295 -0.00747 2.07491 R24 4.96648 -0.00093 -0.03100 0.11629 0.08631 5.05278 R25 2.07909 -0.00108 -0.00046 -0.00351 -0.00476 2.07433 R26 7.22574 0.00033 0.03398 0.18400 0.20723 7.43297 R27 2.07834 -0.00046 -0.00070 -0.00085 -0.00444 2.07391 R28 4.93748 -0.00114 -0.02311 -0.20951 -0.20764 4.72984 A1 2.19562 -0.00010 -0.00467 0.00189 -0.00377 2.19185 A2 2.08587 0.00015 0.01078 -0.00447 0.00505 2.09091 A3 2.00169 -0.00005 -0.00611 0.00257 -0.00130 2.00039 A4 1.49826 0.00003 0.01593 0.02439 0.03939 1.53765 A5 1.63990 -0.00029 0.02011 0.02112 0.04101 1.68091 A6 2.52739 0.00001 0.00189 -0.02135 -0.02112 2.50627 A7 2.29142 0.00036 0.00000 -0.01042 -0.01276 2.27866 A8 2.27437 -0.00001 0.02380 0.01800 0.04085 2.31522 A9 2.13326 -0.00027 -0.00596 -0.00007 -0.00623 2.12703 A10 2.14722 0.00032 0.00347 -0.00095 0.00219 2.14941 A11 1.74089 0.00016 -0.01222 -0.02467 -0.03667 1.70422 A12 0.48485 -0.00021 -0.00514 -0.00578 -0.01148 0.47337 A13 0.52908 0.00011 -0.00751 0.02564 0.01793 0.54701 A14 1.79798 0.00044 -0.02692 -0.02363 -0.05133 1.74665 A15 2.00270 -0.00005 0.00246 0.00104 0.00404 2.00675 A16 0.93874 -0.00011 -0.01258 0.01376 0.00161 0.94035 A17 2.37723 -0.00050 -0.00486 0.07846 0.06925 2.44648 A18 2.13132 -0.00002 -0.00539 0.00449 -0.01886 2.11247 A19 2.14665 0.00008 0.00360 -0.00488 0.00556 2.15221 A20 1.64735 0.00030 0.01312 0.03025 0.03844 1.68579 A21 0.44756 -0.00009 0.00568 -0.02150 -0.01572 0.43184 A22 0.55067 -0.00002 -0.01197 -0.17042 -0.15354 0.39713 A23 1.60135 0.00033 0.02782 0.04160 0.06304 1.66439 A24 2.00518 -0.00006 0.00177 0.00039 0.01327 2.01845 A25 0.94037 0.00001 -0.01138 -0.21581 -0.21615 0.72422 A26 2.19636 -0.00032 -0.00472 -0.00201 -0.02288 2.17348 A27 2.00888 -0.00013 -0.00816 -0.00311 -0.02672 1.98216 A28 1.61090 -0.00038 -0.01503 -0.02732 -0.04057 1.57033 A29 1.78402 -0.00049 -0.01976 -0.03938 -0.05634 1.72768 A30 2.07794 0.00044 0.01289 0.00511 0.04956 2.12751 A31 2.46902 0.00045 0.01719 0.13764 0.15446 2.62348 A32 2.21906 0.00057 0.01918 0.14664 0.16723 2.38629 A33 2.06330 0.00011 0.02847 -0.02622 0.00311 2.06641 A34 1.75184 0.00028 -0.04749 0.04996 0.00053 1.75236 A35 0.53065 0.00000 -0.00286 -0.00628 -0.00889 0.52175 A36 0.45899 0.00043 -0.01263 -0.00925 -0.01993 0.43906 A37 2.00284 0.00029 -0.05326 0.04914 -0.00593 1.99691 A38 2.14263 -0.00022 -0.00065 0.00051 0.00125 2.14388 A39 1.59338 0.00010 0.03479 -0.01485 0.02031 1.61369 A40 1.99128 0.00069 0.00439 0.00441 0.01017 2.00145 A41 1.62512 -0.00024 0.04046 -0.01536 0.02410 1.64922 A42 2.26450 0.00027 -0.05027 0.05079 -0.00186 2.26264 A43 2.14928 -0.00047 -0.00374 -0.00492 -0.01143 2.13785 A44 1.94183 0.00023 -0.05825 0.04771 -0.01083 1.93100 A45 0.77124 -0.00012 0.01542 -0.03931 -0.02563 0.74562 A46 0.40211 0.00028 0.00496 0.01009 0.01463 0.41674 A47 1.10594 0.00010 0.02262 -0.03778 -0.01567 1.09028 A48 1.63957 0.00028 0.05011 -0.05376 -0.00554 1.63404 A49 1.42207 0.00007 0.04662 -0.04773 -0.00082 1.42125 A50 2.27526 0.00033 -0.03205 0.02578 -0.00580 2.26946 A51 0.51959 0.00019 0.00044 -0.01990 -0.01982 0.49977 A52 0.39988 0.00061 0.00457 -0.10485 -0.10418 0.29570 A53 2.14799 -0.00025 -0.00224 -0.00209 -0.00919 2.13880 A54 1.92256 0.00022 0.04730 -0.06284 -0.01635 1.90621 A55 2.13991 -0.00025 -0.00040 -0.00063 0.00091 2.14082 A56 1.54473 0.00024 0.05407 -0.04991 -0.00146 1.54327 A57 1.83738 0.00013 -0.03523 0.05674 0.02225 1.85963 A58 1.99527 0.00050 0.00265 0.00275 0.00829 2.00356 A59 1.89415 -0.00027 -0.03635 0.11438 0.08511 1.97925 A60 0.87109 -0.00013 -0.01267 0.01860 0.00645 0.87755 A61 0.44534 0.00019 -0.00649 -0.05490 -0.05433 0.39101 A62 1.26975 0.00011 -0.02295 -0.05185 -0.07489 1.19486 D1 -0.64853 -0.00013 0.00507 -0.02625 -0.02376 -0.67229 D2 3.14114 0.00007 -0.00265 -0.00261 -0.00492 3.13622 D3 -0.00297 0.00019 -0.00663 0.00605 -0.00171 -0.00468 D4 2.49489 -0.00013 0.00417 -0.01917 -0.01758 2.47732 D5 0.00138 0.00007 -0.00355 0.00446 0.00127 0.00264 D6 3.14045 0.00019 -0.00754 0.01313 0.00447 -3.13826 D7 0.04207 -0.00007 -0.01268 0.20223 0.18587 0.22794 D8 -3.10296 0.00012 -0.01203 0.19976 0.17962 -2.92335 D9 0.52660 -0.00002 -0.01412 0.02999 0.01673 0.54333 D10 0.70892 -0.00010 -0.01290 0.03053 0.01836 0.72728 D11 -3.10128 -0.00007 -0.01183 0.19544 0.17997 -2.92130 D12 0.03688 0.00012 -0.01118 0.19297 0.17372 0.21060 D13 -2.61674 -0.00001 -0.01327 0.02321 0.01083 -2.60591 D14 -2.43442 -0.00010 -0.01205 0.02375 0.01246 -2.42196 D15 -0.47848 -0.00005 -0.00019 0.18926 0.18444 -0.29404 D16 2.65967 0.00013 0.00046 0.18679 0.17819 2.83786 D17 0.00605 0.00000 -0.00163 0.01702 0.01530 0.02135 D18 0.18837 -0.00008 -0.00041 0.01757 0.01693 0.20531 D19 -0.66749 0.00012 0.00060 0.20045 0.19615 -0.47134 D20 2.47067 0.00031 0.00125 0.19798 0.18989 2.66056 D21 -0.18295 0.00017 -0.00084 0.02822 0.02700 -0.15595 D22 -0.00064 0.00009 0.00038 0.02876 0.02864 0.02800 D23 2.35850 0.00003 -0.01948 -0.02938 -0.04794 2.31056 D24 -0.01985 -0.00002 0.00535 -0.05678 -0.05279 -0.07265 D25 2.88641 0.00000 0.00150 -0.00768 -0.00713 2.87927 D26 2.03073 -0.00043 -0.02061 -0.04315 -0.06347 1.96726 D27 -1.68052 0.00000 -0.00076 -0.00353 -0.00412 -1.68464 D28 2.22431 -0.00005 0.02407 -0.03093 -0.00898 2.21533 D29 -1.15261 -0.00003 0.02022 0.01817 0.03668 -1.11593 D30 -2.00829 -0.00046 -0.00189 -0.01730 -0.01966 -2.02794 D31 -1.87882 -0.00085 0.01978 -0.01790 0.00652 -1.87229 D32 0.67083 0.00011 -0.00922 -0.27807 -0.28963 0.38121 D33 -2.46720 -0.00008 -0.00989 -0.27549 -0.28273 -2.74993 D34 -3.13863 -0.00029 0.00206 -0.00060 0.00346 -3.13517 D35 0.00652 -0.00048 0.00139 0.00197 0.01036 0.01688 D36 0.01236 -0.00007 0.00387 -0.00025 0.00606 0.01841 D37 -3.12568 -0.00026 0.00321 0.00232 0.01296 -3.11272 D38 -0.01908 -0.00001 0.00513 -0.05411 -0.04996 -0.06904 D39 -2.22937 0.00012 -0.01788 -0.01746 -0.03402 -2.26339 D40 -2.89008 0.00020 0.00000 -0.07924 -0.07735 -2.96743 D41 -1.88077 0.00003 -0.01989 -0.12954 -0.16957 -2.05035 D42 -2.41089 0.00034 0.02805 -0.18965 -0.16730 -2.57819 D43 1.66201 0.00047 0.00504 -0.15300 -0.15136 1.51065 D44 1.00130 0.00055 0.02292 -0.21478 -0.19469 0.80661 D45 2.01061 0.00037 0.00303 -0.26508 -0.28692 1.72369 D46 -1.46740 0.00008 0.00712 -0.08265 -0.08021 -1.54761 D47 0.15907 0.00020 -0.00136 -0.02137 -0.02183 0.13724 D48 0.00677 0.00000 -0.00182 0.01916 0.01724 0.02401 D49 2.33064 0.00037 -0.00637 0.01491 0.00576 2.33640 D50 0.14862 0.00017 -0.00129 -0.00203 -0.00210 0.14653 D51 -0.80398 0.00021 -0.00758 0.00880 -0.00106 -0.80504 D52 0.38909 0.00059 0.00047 -0.08915 -0.09449 0.29460 D53 -0.00967 0.00013 0.00327 -0.01091 -0.00639 -0.01606 D54 -0.16197 -0.00006 0.00281 0.02963 0.03268 -0.12929 D55 2.16191 0.00030 -0.00174 0.02538 0.02120 2.18310 D56 -0.02011 0.00011 0.00334 0.00843 0.01334 -0.00677 D57 -0.97272 0.00015 -0.00295 0.01927 0.01438 -0.95834 D58 0.22036 0.00052 0.00510 -0.07869 -0.07906 0.14130 D59 -2.17244 -0.00006 0.00527 -0.03634 -0.02806 -2.20050 D60 -2.32474 -0.00026 0.00481 0.00420 0.01100 -2.31373 D61 -0.00086 0.00010 0.00026 -0.00005 -0.00047 -0.00134 D62 -2.18288 -0.00009 0.00534 -0.01700 -0.00833 -2.19121 D63 -3.13549 -0.00005 -0.00095 -0.00616 -0.00730 3.14040 D64 -1.94242 0.00032 0.00710 -0.10411 -0.10073 -2.04314 D65 0.00498 0.00018 0.00224 0.00554 0.00993 0.01491 D66 -0.14731 -0.00002 0.00177 0.04607 0.04899 -0.09832 D67 2.17656 0.00034 -0.00278 0.04182 0.03751 2.21407 D68 -0.00546 0.00015 0.00230 0.02488 0.02966 0.02420 D69 -0.95806 0.00019 -0.00399 0.03571 0.03069 -0.92737 D70 0.23501 0.00057 0.00407 -0.06224 -0.06274 0.17227 D71 0.96833 -0.00018 0.00480 -0.03801 -0.03049 0.93784 D72 0.81603 -0.00038 0.00434 0.00253 0.00858 0.82461 D73 3.13990 -0.00001 -0.00021 -0.00173 -0.00290 3.13700 D74 0.95789 -0.00021 0.00487 -0.01867 -0.01076 0.94713 D75 0.00528 -0.00017 -0.00142 -0.00784 -0.00972 -0.00444 D76 1.19835 0.00021 0.00663 -0.10579 -0.10315 1.09520 D77 -0.27627 -0.00035 0.01219 -0.01800 -0.00366 -0.27993 D78 -0.42857 -0.00054 0.01172 0.02253 0.03541 -0.39316 D79 1.89531 -0.00018 0.00717 0.01828 0.02393 1.91924 D80 -0.28671 -0.00037 0.01225 0.00133 0.01607 -0.27064 D81 -1.23932 -0.00033 0.00596 0.01217 0.01711 -1.22221 D82 -0.04624 0.00004 0.01402 -0.08578 -0.07632 -0.12257 Item Value Threshold Converged? Maximum Force 0.002860 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.496273 0.001800 NO RMS Displacement 0.068181 0.001200 NO Predicted change in Energy=-6.576013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.876257 0.732753 -0.243728 2 6 0 0.962688 1.533389 0.310861 3 6 0 0.833264 -1.457805 0.207664 4 6 0 1.873160 -0.716612 -0.188629 5 1 0 2.728182 1.170657 -0.795186 6 1 0 2.823659 -1.173412 -0.519012 7 6 0 -2.355220 0.608909 -0.042204 8 1 0 -2.863657 1.271066 0.671098 9 6 0 -2.558382 -0.700855 -0.077919 10 1 0 -3.249355 -1.210116 0.606282 11 1 0 0.896156 -2.555841 0.232704 12 1 0 1.027654 2.626829 0.235204 13 1 0 -2.049433 -1.359856 -0.792842 14 1 0 -1.660663 1.116829 -0.724260 15 1 0 0.096306 1.157724 0.873285 16 1 0 -0.149491 -1.021104 0.521511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335363 0.000000 3 C 2.467819 2.995771 0.000000 4 C 1.450415 2.478095 1.337086 0.000000 5 H 1.105280 2.114682 3.391937 2.158879 0.000000 6 H 2.146349 3.388019 2.137898 1.105110 2.362213 7 C 4.238082 3.462345 3.807909 4.433694 5.169479 8 H 4.857311 3.852207 4.618304 5.208400 5.781758 9 C 4.663555 4.188190 3.486803 4.432953 5.653741 10 H 5.546995 5.035415 4.109504 5.207263 6.585070 11 H 3.464453 4.090519 1.100121 2.124811 4.277811 12 H 2.130030 1.097978 4.089350 3.474639 2.464535 13 H 4.482363 4.319943 3.052958 4.020644 5.406395 14 H 3.590017 2.850784 3.703633 4.017003 4.389748 15 H 2.143955 1.099119 2.797705 2.792491 3.116205 16 H 2.786621 2.794056 1.120275 2.165210 3.849482 6 7 8 9 10 6 H 0.000000 7 C 5.497709 0.000000 8 H 6.303761 1.098071 0.000000 9 C 5.420723 1.325908 2.131359 0.000000 10 H 6.176499 2.128112 2.511818 1.097689 0.000000 11 H 2.488264 4.545620 5.382714 3.933357 4.374449 12 H 4.270399 3.948771 4.143718 4.902161 5.757834 13 H 4.884340 2.129084 3.118948 1.097464 1.849265 14 H 5.039491 1.097995 1.848785 2.127823 3.115920 15 H 3.848524 2.673818 2.969025 3.377348 4.107482 16 H 3.153650 2.799992 3.555716 2.502924 3.106777 11 12 13 14 15 11 H 0.000000 12 H 5.184339 0.000000 13 H 3.340452 5.139942 0.000000 14 H 4.576200 3.229198 2.507950 0.000000 15 H 3.852360 1.852789 3.703835 2.375029 0.000000 16 H 1.879417 3.843834 2.334964 2.899369 2.220687 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 -1.888774 -0.625493 -0.214289 2 6 0 -1.004978 -1.490078 0.290282 3 6 0 -0.717504 1.491805 0.270795 4 6 0 -1.806144 0.819295 -0.117009 5 1 0 -2.777651 -1.000488 -0.753659 6 1 0 -2.739254 1.335766 -0.406543 7 6 0 2.347133 -0.732400 -0.130567 8 1 0 2.838284 -1.442157 0.548237 9 6 0 2.619491 0.565229 -0.133833 10 1 0 3.355141 1.015906 0.544864 11 1 0 -0.720474 2.590345 0.329674 12 1 0 -1.130754 -2.575699 0.184627 13 1 0 2.127614 1.271913 -0.814335 14 1 0 1.608035 -1.181614 -0.806980 15 1 0 -0.104726 -1.178309 0.838379 16 1 0 0.248440 0.994191 0.543469 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6794736 1.6884659 1.2836681 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.2711672504 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.752048285045E-01 A.U. after 12 cycles Convg = 0.4425D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.58D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=2.31D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=3.10D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.01D-04 Max=2.50D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.35D-05 Max=4.06D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.91D-06 Max=4.13D-05 LinEq1: Iter= 6 NonCon= 50 RMS=1.04D-06 Max=5.41D-06 LinEq1: Iter= 7 NonCon= 5 RMS=9.18D-08 Max=4.78D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.32D-08 Max=6.89D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.66D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000034744 0.001577260 -0.000109710 2 6 0.000328988 -0.000061058 -0.000166118 3 6 -0.004379424 0.001915115 0.001201412 4 6 -0.004022280 0.002617067 0.001188854 5 1 0.000067401 -0.000066094 0.000049738 6 1 -0.001693501 -0.002454343 0.001185339 7 6 -0.000080463 0.000221226 0.000229671 8 1 -0.000118245 0.000012959 0.000085220 9 6 -0.001191692 0.000294632 0.000709482 10 1 -0.000341883 -0.000525869 0.000099794 11 1 -0.001844940 0.001894440 0.000431947 12 1 -0.000018045 -0.000187414 0.000053541 13 1 0.000101644 -0.000658037 -0.000663150 14 1 0.000440154 0.000636343 -0.000457623 15 1 0.000212285 0.000109393 -0.000204424 16 1 0.012574745 -0.005325620 -0.003633972 ------------------------------------------------------------------- Cartesian Forces: Max 0.012574745 RMS 0.002384513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007476449 RMS 0.000862906 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 6.92D-06 DEPred=-6.58D-04 R=-1.05D-02 Trust test=-1.05D-02 RLast= 1.14D+00 DXMaxT set to 1.50D+00 ITU= -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- -0.00012 -0.00003 0.00010 0.00013 0.00055 Eigenvalues --- 0.00069 0.00188 0.00689 0.00702 0.00929 Eigenvalues --- 0.00998 0.01058 0.01156 0.01310 0.01591 Eigenvalues --- 0.02241 0.02537 0.02727 0.02903 0.03607 Eigenvalues --- 0.03778 0.04815 0.05251 0.05458 0.05744 Eigenvalues --- 0.06486 0.07872 0.08678 0.18772 0.23658 Eigenvalues --- 0.27571 0.27924 0.30017 0.30756 0.31265 Eigenvalues --- 0.32061 0.34709 0.35375 0.45516 0.52392 Eigenvalues --- 0.59384 0.78751 Use linear search instead of GDIIS. RFO step: Lambda=-7.61862784D-04 EMin=-1.20504886D-04 Quintic linear search produced a step of -0.39001. Iteration 1 RMS(Cart)= 0.05374129 RMS(Int)= 0.01139309 Iteration 2 RMS(Cart)= 0.00676884 RMS(Int)= 0.00380855 Iteration 3 RMS(Cart)= 0.00005473 RMS(Int)= 0.00380766 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00380766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52347 -0.00057 -0.00054 -0.00012 -0.00049 2.52298 R2 2.74089 0.00119 -0.00143 0.00082 -0.00175 2.73914 R3 2.08868 0.00000 -0.00011 -0.00052 -0.00063 2.08805 R4 8.00882 -0.00043 -0.06578 0.05479 -0.01430 7.99452 R5 6.78415 -0.00027 -0.05788 -0.24544 -0.29570 6.48845 R6 6.54288 0.00006 -0.03171 0.13702 0.10343 6.64632 R7 7.27962 0.00004 -0.04236 0.15457 0.10927 7.38889 R8 2.07488 -0.00018 -0.00045 -0.00038 -0.00048 2.07439 R9 5.38720 0.00007 -0.01914 -0.16103 -0.17345 5.21375 R10 2.07703 -0.00032 -0.00380 0.00306 -0.00066 2.07637 R11 2.52673 -0.00207 -0.00309 -0.00071 -0.00702 2.51971 R12 6.58910 -0.00040 -0.05058 0.19500 0.14577 6.73487 R13 7.76584 -0.00007 -0.06537 0.43436 0.36213 8.12797 R14 2.07893 -0.00104 -0.00160 -0.00292 -0.00593 2.07299 R15 5.76925 0.00037 -0.03817 0.14443 0.10893 5.87818 R16 2.11701 -0.00748 -0.01894 -0.01908 -0.05303 2.06399 R17 2.08835 -0.00080 0.00011 -0.00039 -0.00028 2.08808 R18 8.37707 -0.00180 -0.10887 0.25638 0.14764 8.52470 R19 7.59792 -0.00087 -0.11688 0.23762 0.12421 7.72213 R20 2.07505 0.00008 0.00088 -0.00044 0.00179 2.07684 R21 2.50560 0.00104 0.00129 -0.00083 0.00191 2.50751 R22 7.46210 0.00007 0.00155 0.14187 0.14179 7.60388 R23 2.07491 0.00076 0.00291 -0.00062 0.01294 2.08785 R24 5.05278 0.00002 -0.03366 0.22747 0.19403 5.24681 R25 2.07433 0.00050 0.00186 -0.00060 0.00646 2.08079 R26 7.43297 -0.00165 -0.08082 0.14289 0.06639 7.49936 R27 2.07391 0.00046 0.00173 0.00045 0.00437 2.07828 R28 4.72984 0.00577 0.08098 0.16009 0.23262 4.96246 A1 2.19185 -0.00035 0.00147 -0.00772 -0.00537 2.18648 A2 2.09091 0.00001 -0.00197 0.00723 0.00722 2.09813 A3 2.00039 0.00034 0.00051 0.00048 -0.00184 1.99855 A4 1.53765 -0.00047 -0.01536 -0.01764 -0.03165 1.50600 A5 1.68091 -0.00031 -0.01599 -0.02513 -0.04138 1.63953 A6 2.50627 0.00014 0.00824 -0.02610 -0.01953 2.48673 A7 2.27866 -0.00002 0.00498 -0.00008 0.00753 2.28619 A8 2.31522 -0.00005 -0.01593 -0.04367 -0.05996 2.25527 A9 2.12703 0.00004 0.00243 0.00022 0.00308 2.13011 A10 2.14941 -0.00008 -0.00085 -0.00257 -0.00274 2.14667 A11 1.70422 0.00007 0.01430 0.00594 0.01960 1.72382 A12 0.47337 0.00009 0.00448 -0.03080 -0.02716 0.44621 A13 0.54701 -0.00016 -0.00699 0.05817 0.05343 0.60043 A14 1.74665 -0.00011 0.02002 0.03108 0.05356 1.80021 A15 2.00675 0.00004 -0.00158 0.00234 -0.00036 2.00639 A16 0.94035 -0.00001 -0.00063 0.02761 0.02454 0.96489 A17 2.44648 0.00016 -0.02701 0.01371 -0.01437 2.43211 A18 2.11247 0.00043 0.00735 0.00589 0.02034 2.13281 A19 2.15221 -0.00071 -0.00217 -0.00050 -0.00503 2.14718 A20 1.68579 -0.00047 -0.01499 -0.01138 -0.02352 1.66227 A21 0.43184 0.00011 0.00613 -0.04874 -0.04146 0.39038 A22 0.39713 0.00045 0.05988 -0.00684 0.03908 0.43621 A23 1.66439 -0.00051 -0.02459 -0.02313 -0.04598 1.61842 A24 2.01845 0.00028 -0.00518 -0.00535 -0.01528 2.00317 A25 0.72422 0.00016 0.08430 -0.05069 0.02903 0.75325 A26 2.17348 0.00052 0.00892 0.00428 0.01748 2.19095 A27 1.98216 0.00028 0.01042 0.00843 0.02809 2.01025 A28 1.57033 0.00045 0.01582 0.01156 0.02465 1.59498 A29 1.72768 0.00056 0.02197 0.00955 0.02919 1.75688 A30 2.12751 -0.00080 -0.01933 -0.01274 -0.04555 2.08195 A31 2.62348 -0.00076 -0.06024 0.01115 -0.04994 2.57354 A32 2.38629 -0.00089 -0.06522 0.02201 -0.04544 2.34085 A33 2.06641 -0.00008 -0.00121 0.02108 0.01777 2.08418 A34 1.75236 -0.00010 -0.00021 0.09904 0.09903 1.85140 A35 0.52175 -0.00006 0.00347 -0.00533 -0.00176 0.51999 A36 0.43906 -0.00012 0.00777 0.01804 0.02394 0.46300 A37 1.99691 -0.00011 0.00231 0.10774 0.11033 2.10725 A38 2.14388 0.00011 -0.00049 -0.00185 -0.01191 2.13197 A39 1.61369 0.00000 -0.00792 0.01199 0.00269 1.61638 A40 2.00145 -0.00023 -0.00397 0.00318 -0.00226 1.99919 A41 1.64922 0.00000 -0.00940 0.01057 0.00184 1.65106 A42 2.26264 -0.00015 0.00072 0.09997 0.10105 2.36369 A43 2.13785 0.00013 0.00446 -0.00133 0.01417 2.15202 A44 1.93100 -0.00005 0.00422 0.11961 0.12330 2.05430 A45 0.74562 0.00008 0.01000 -0.13609 -0.12188 0.62374 A46 0.41674 -0.00010 -0.00571 0.00109 -0.00422 0.41252 A47 1.09028 0.00007 0.00611 -0.14581 -0.13916 0.95112 A48 1.63404 -0.00004 0.00216 -0.11215 -0.10876 1.52528 A49 1.42125 0.00011 0.00032 -0.09646 -0.09567 1.32558 A50 2.26946 -0.00019 0.00226 0.14258 0.14438 2.41384 A51 0.49977 -0.00019 0.00773 -0.01584 -0.00783 0.49194 A52 0.29570 -0.00096 0.04063 -0.04623 -0.00343 0.29227 A53 2.13880 -0.00018 0.00358 -0.00093 0.00869 2.14749 A54 1.90621 -0.00009 0.00638 -0.11654 -0.10959 1.79662 A55 2.14082 0.00056 -0.00036 0.00133 -0.00545 2.13537 A56 1.54327 0.00006 0.00057 -0.12097 -0.11673 1.42654 A57 1.85963 0.00000 -0.00868 0.14490 0.13621 1.99584 A58 2.00356 -0.00038 -0.00323 -0.00040 -0.00324 2.00032 A59 1.97925 0.00068 -0.03319 0.18783 0.15087 2.13012 A60 0.87755 0.00040 -0.00252 -0.02480 -0.02654 0.85100 A61 0.39101 -0.00053 0.02119 -0.01357 0.00315 0.39415 A62 1.19486 -0.00041 0.02921 -0.04377 -0.01358 1.18128 D1 -0.67229 0.00027 0.00927 -0.07905 -0.06610 -0.73838 D2 3.13622 0.00012 0.00192 0.00020 0.00026 3.13649 D3 -0.00468 0.00001 0.00067 0.00358 0.00419 -0.00049 D4 2.47732 0.00022 0.00685 -0.07744 -0.06687 2.41045 D5 0.00264 0.00008 -0.00049 0.00182 -0.00051 0.00213 D6 -3.13826 -0.00003 -0.00174 0.00520 0.00342 -3.13485 D7 0.22794 0.00000 -0.07249 0.12381 0.05249 0.28042 D8 -2.92335 -0.00032 -0.07005 0.11969 0.05379 -2.86956 D9 0.54333 0.00000 -0.00652 0.07416 0.06767 0.61101 D10 0.72728 0.00011 -0.00716 0.06492 0.05774 0.78502 D11 -2.92130 0.00005 -0.07019 0.12230 0.05326 -2.86804 D12 0.21060 -0.00028 -0.06775 0.11818 0.05456 0.26516 D13 -2.60591 0.00004 -0.00422 0.07265 0.06845 -2.53746 D14 -2.42196 0.00015 -0.00486 0.06340 0.05851 -2.36344 D15 -0.29404 0.00007 -0.07193 0.07262 0.00136 -0.29269 D16 2.83786 -0.00025 -0.06950 0.06850 0.00265 2.84052 D17 0.02135 0.00006 -0.00597 0.02296 0.01654 0.03790 D18 0.20531 0.00018 -0.00660 0.01372 0.00661 0.21191 D19 -0.47134 0.00001 -0.07650 0.10115 0.02816 -0.44319 D20 2.66056 -0.00031 -0.07406 0.09703 0.02946 2.69002 D21 -0.15595 0.00000 -0.01053 0.05149 0.04334 -0.11260 D22 0.02800 0.00011 -0.01117 0.04225 0.03341 0.06141 D23 2.31056 -0.00019 0.01870 0.03028 0.05029 2.36085 D24 -0.07265 -0.00017 0.02059 -0.08182 -0.06176 -0.13441 D25 2.87927 -0.00006 0.00278 -0.02477 -0.02235 2.85693 D26 1.96726 0.00002 0.02475 -0.02464 -0.00046 1.96680 D27 -1.68464 -0.00017 0.00161 -0.02971 -0.02583 -1.71047 D28 2.21533 -0.00015 0.00350 -0.14180 -0.13788 2.07745 D29 -1.11593 -0.00004 -0.01431 -0.08476 -0.09847 -1.21440 D30 -2.02794 0.00005 0.00767 -0.08463 -0.07658 -2.10452 D31 -1.87229 0.00038 -0.00254 -0.04356 -0.05542 -1.92771 D32 0.38121 -0.00020 0.11296 -0.04799 0.06444 0.44565 D33 -2.74993 0.00014 0.11027 -0.04366 0.06269 -2.68724 D34 -3.13517 0.00026 -0.00135 -0.01166 -0.01371 3.13430 D35 0.01688 0.00060 -0.00404 -0.00734 -0.01547 0.00141 D36 0.01841 0.00027 -0.00236 -0.01532 -0.01832 0.00009 D37 -3.11272 0.00061 -0.00505 -0.01099 -0.02007 -3.13279 D38 -0.06904 -0.00017 0.01948 -0.07580 -0.05554 -0.12458 D39 -2.26339 0.00005 0.01327 -0.04485 -0.03129 -2.29468 D40 -2.96743 -0.00001 0.03017 -0.03047 0.00017 -2.96726 D41 -2.05035 -0.00153 0.06614 -0.04346 0.03200 -2.01834 D42 -2.57819 -0.00056 0.06525 -0.16317 -0.09438 -2.67257 D43 1.51065 -0.00033 0.05903 -0.13222 -0.07013 1.44051 D44 0.80661 -0.00039 0.07593 -0.11784 -0.03868 0.76793 D45 1.72369 -0.00191 0.11190 -0.13083 -0.00684 1.71685 D46 -1.54761 -0.00012 0.03128 -0.06517 -0.03395 -1.58157 D47 0.13724 -0.00001 0.00851 0.02303 0.03173 0.16896 D48 0.02401 0.00007 -0.00672 0.02660 0.02030 0.04431 D49 2.33640 -0.00015 -0.00225 0.13369 0.13500 2.47140 D50 0.14653 0.00011 0.00082 0.04053 0.04099 0.18751 D51 -0.80504 -0.00030 0.00041 0.13282 0.13613 -0.66891 D52 0.29460 -0.00097 0.03685 -0.01066 0.02945 0.32404 D53 -0.01606 0.00006 0.00249 0.02468 0.02736 0.01130 D54 -0.12929 0.00014 -0.01274 0.02825 0.01594 -0.11335 D55 2.18310 -0.00008 -0.00827 0.13534 0.13063 2.31374 D56 -0.00677 0.00018 -0.00520 0.04218 0.03662 0.02985 D57 -0.95834 -0.00023 -0.00561 0.13447 0.13177 -0.82657 D58 0.14130 -0.00090 0.03083 -0.00901 0.02508 0.16638 D59 -2.20050 0.00012 0.01094 -0.11281 -0.10382 -2.30432 D60 -2.31373 0.00021 -0.00429 -0.10923 -0.11525 -2.42898 D61 -0.00134 -0.00001 0.00019 -0.00214 -0.00055 -0.00189 D62 -2.19121 0.00025 0.00325 -0.09531 -0.09456 -2.28578 D63 3.14040 -0.00016 0.00285 -0.00301 0.00059 3.14099 D64 -2.04314 -0.00083 0.03928 -0.14650 -0.10610 -2.14925 D65 0.01491 0.00009 -0.00387 0.05051 0.04787 0.06278 D66 -0.09832 0.00017 -0.01911 0.05409 0.03645 -0.06188 D67 2.21407 -0.00005 -0.01463 0.16118 0.15114 2.36521 D68 0.02420 0.00021 -0.01157 0.06801 0.05713 0.08133 D69 -0.92737 -0.00020 -0.01197 0.16031 0.15228 -0.77509 D70 0.17227 -0.00087 0.02447 0.01682 0.04559 0.21786 D71 0.93784 0.00023 0.01189 -0.11133 -0.10379 0.83405 D72 0.82461 0.00032 -0.00335 -0.10776 -0.11521 0.70940 D73 3.13700 0.00009 0.00113 -0.00067 -0.00052 3.13649 D74 0.94713 0.00035 0.00420 -0.09383 -0.09453 0.85260 D75 -0.00444 -0.00006 0.00379 -0.00154 0.00062 -0.00382 D76 1.09520 -0.00073 0.04023 -0.14502 -0.10607 0.98913 D77 -0.27993 0.00015 0.00143 -0.00112 -0.00132 -0.28124 D78 -0.39316 0.00023 -0.01381 0.00246 -0.01274 -0.40590 D79 1.91924 0.00001 -0.00933 0.10955 0.10196 2.02119 D80 -0.27064 0.00027 -0.00627 0.01638 0.00795 -0.26269 D81 -1.22221 -0.00014 -0.00667 0.10868 0.10309 -1.11911 D82 -0.12257 -0.00081 0.02977 -0.03481 -0.00360 -0.12616 Item Value Threshold Converged? Maximum Force 0.007476 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.373403 0.001800 NO RMS Displacement 0.057957 0.001200 NO Predicted change in Energy=-5.302968D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885195 0.762247 -0.272274 2 6 0 1.013554 1.576590 0.327384 3 6 0 0.839984 -1.427197 0.216813 4 6 0 1.868347 -0.685085 -0.195034 5 1 0 2.706859 1.179185 -0.882143 6 1 0 2.799382 -1.184031 -0.519336 7 6 0 -2.332495 0.550465 -0.020283 8 1 0 -2.868335 1.237139 0.649935 9 6 0 -2.641556 -0.737096 -0.106154 10 1 0 -3.446951 -1.201843 0.483578 11 1 0 0.884809 -2.522844 0.247051 12 1 0 1.079052 2.668579 0.236466 13 1 0 -2.107891 -1.426945 -0.776093 14 1 0 -1.522294 1.020233 -0.606435 15 1 0 0.183907 1.212024 0.948728 16 1 0 -0.110442 -0.998865 0.542627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335104 0.000000 3 C 2.474943 3.010829 0.000000 4 C 1.449490 2.473614 1.333372 0.000000 5 H 1.104947 2.118530 3.389123 2.156553 0.000000 6 H 2.164434 3.395165 2.107198 1.104964 2.392693 7 C 4.230515 3.517080 3.745929 4.382259 5.151036 8 H 4.865393 3.910030 4.586711 5.181224 5.782163 9 C 4.771489 4.347520 3.563940 4.511078 5.734094 10 H 5.732430 5.257395 4.301135 5.383303 6.738239 11 H 3.473082 4.102242 1.096980 2.130762 4.277846 12 H 2.131381 1.097723 4.102794 3.472210 2.473730 13 H 4.581609 4.470157 3.110600 4.086375 5.475854 14 H 3.433541 2.759000 3.499715 3.817565 4.241110 15 H 2.141852 1.098768 2.816315 2.782904 3.117444 16 H 2.783550 2.818274 1.092215 2.134996 3.835499 6 7 8 9 10 6 H 0.000000 7 C 5.440008 0.000000 8 H 6.273139 1.099017 0.000000 9 C 5.474876 1.326916 2.126195 0.000000 10 H 6.326360 2.136931 2.512191 1.101107 0.000000 11 H 2.458731 4.457325 5.327841 3.968488 4.534881 12 H 4.286417 4.023801 4.219222 5.055584 5.960363 13 H 4.919986 2.128813 3.115955 1.099776 1.852168 14 H 4.852138 1.104844 1.854007 2.142716 3.135292 15 H 3.838880 2.776495 3.066935 3.590973 4.384775 16 H 3.103083 2.766732 3.552070 2.626019 3.343199 11 12 13 14 15 11 H 0.000000 12 H 5.195066 0.000000 13 H 3.347249 5.287267 0.000000 14 H 4.367606 3.192887 2.521981 0.000000 15 H 3.864306 1.852067 3.897629 2.316558 0.000000 16 H 1.844018 3.867657 2.431476 2.718534 2.267067 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 -1.923490 -0.571408 -0.249500 2 6 0 -1.116311 -1.487820 0.290084 3 6 0 -0.667390 1.489340 0.299020 4 6 0 -1.770347 0.863480 -0.112887 5 1 0 -2.795533 -0.884026 -0.851762 6 1 0 -2.658948 1.459472 -0.388795 7 6 0 2.300670 -0.758560 -0.112743 8 1 0 2.787256 -1.520275 0.512448 9 6 0 2.725693 0.497761 -0.154219 10 1 0 3.585472 0.860318 0.430390 11 1 0 -0.609488 2.582088 0.375929 12 1 0 -1.285224 -2.564145 0.155961 13 1 0 2.241574 1.262423 -0.779063 14 1 0 1.435733 -1.125828 -0.693843 15 1 0 -0.240895 -1.228539 0.901403 16 1 0 0.247109 0.961751 0.578796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6901294 1.6453643 1.2614709 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9912647098 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.747588315542E-01 A.U. after 12 cycles Convg = 0.4448D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.18D-01 Max=3.56D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.90D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.12D-03 Max=2.98D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.60D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.36D-05 Max=4.34D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.16D-06 Max=6.80D-05 LinEq1: Iter= 6 NonCon= 50 RMS=1.03D-06 Max=5.19D-06 LinEq1: Iter= 7 NonCon= 5 RMS=9.16D-08 Max=4.58D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.29D-08 Max=6.39D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.59D-09 Max=9.07D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.71 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000185573 -0.000038683 0.000008286 2 6 0.000213995 0.000096272 -0.000062373 3 6 0.001508171 -0.002089280 -0.000135283 4 6 0.001984216 -0.000796763 -0.000615037 5 1 0.000011004 0.000231271 0.000122236 6 1 0.000859673 0.001224842 -0.000459468 7 6 0.000505053 0.000637814 -0.000159023 8 1 0.000463559 0.000337233 -0.000397997 9 6 0.000442921 -0.000000569 -0.000457768 10 1 0.001431180 0.001316614 -0.001118218 11 1 0.000649032 -0.000691795 -0.000069028 12 1 0.000111554 -0.000100324 -0.000108629 13 1 -0.000561291 0.000112095 0.000470883 14 1 -0.002892387 -0.002448691 0.001847737 15 1 0.000081761 -0.000020891 -0.000061373 16 1 -0.004994014 0.002230855 0.001195055 ------------------------------------------------------------------- Cartesian Forces: Max 0.004994014 RMS 0.001220096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003112394 RMS 0.000490384 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -4.39D-04 DEPred=-5.30D-04 R= 8.28D-01 SS= 1.41D+00 RLast= 1.65D+00 DXNew= 2.5227D+00 4.9521D+00 Trust test= 8.28D-01 RLast= 1.65D+00 DXMaxT set to 2.52D+00 ITU= 1 -1 1 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00047 0.00001 0.00007 0.00011 0.00033 Eigenvalues --- 0.00049 0.00086 0.00659 0.00730 0.00882 Eigenvalues --- 0.00993 0.01057 0.01142 0.01244 0.01480 Eigenvalues --- 0.02120 0.02377 0.02655 0.02802 0.03427 Eigenvalues --- 0.03700 0.04674 0.04892 0.05259 0.05609 Eigenvalues --- 0.06578 0.07791 0.08802 0.21108 0.24114 Eigenvalues --- 0.24362 0.26220 0.30434 0.30666 0.31251 Eigenvalues --- 0.32017 0.34766 0.35426 0.45921 0.52535 Eigenvalues --- 0.60941 0.77532 RFO step: Lambda=-5.86566589D-04 EMin=-4.65300939D-04 Quintic linear search produced a step of 0.30646. Iteration 1 RMS(Cart)= 0.06203206 RMS(Int)= 0.02854200 Iteration 2 RMS(Cart)= 0.01711565 RMS(Int)= 0.01483422 Iteration 3 RMS(Cart)= 0.00107699 RMS(Int)= 0.01477530 Iteration 4 RMS(Cart)= 0.00021601 RMS(Int)= 0.01477422 Iteration 5 RMS(Cart)= 0.00002988 RMS(Int)= 0.01477420 Iteration 6 RMS(Cart)= 0.00000525 RMS(Int)= 0.01477420 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.01477420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52298 -0.00017 0.00028 -0.00107 0.00503 2.52801 R2 2.73914 -0.00009 0.00059 0.00215 0.00309 2.74223 R3 2.08805 0.00003 -0.00011 0.00002 -0.00009 2.08796 R4 7.99452 -0.00006 0.04730 0.12442 0.16507 8.15958 R5 6.48845 0.00082 -0.04514 0.20431 0.15990 6.64835 R6 6.64632 -0.00011 0.05661 0.02527 0.08100 6.72731 R7 7.38889 -0.00038 0.06678 -0.05533 0.01202 7.40091 R8 2.07439 -0.00007 0.00020 -0.00057 0.00036 2.07476 R9 5.21375 0.00095 -0.03812 0.10098 0.06799 5.28175 R10 2.07637 0.00010 0.00278 -0.00283 0.00328 2.07965 R11 2.51971 0.00137 0.00028 0.00158 0.00222 2.52192 R12 6.73487 0.00034 0.08441 0.02387 0.10218 6.83705 R13 8.12797 -0.00072 0.16235 0.00233 0.15908 8.28705 R14 2.07299 0.00032 -0.00056 0.00117 0.00813 2.08112 R15 5.87818 0.00005 0.06337 0.08067 0.15330 6.03148 R16 2.06399 0.00311 -0.00137 0.01644 0.09588 2.15987 R17 2.08808 0.00031 -0.00017 -0.00031 -0.00049 2.08759 R18 8.52470 0.00081 0.13079 0.16510 0.28098 8.80568 R19 7.72213 0.00061 0.12991 0.27222 0.38624 8.10837 R20 2.07684 -0.00005 -0.00015 -0.00124 -0.00036 2.07648 R21 2.50751 -0.00134 -0.00043 -0.00082 0.00109 2.50860 R22 7.60388 -0.00017 0.04223 0.02098 0.06236 7.66624 R23 2.08785 -0.00284 0.00168 -0.01196 -0.01064 2.07721 R24 5.24681 0.00007 0.08591 -0.10320 -0.01194 5.23487 R25 2.08079 -0.00161 0.00052 -0.00626 -0.00429 2.07650 R26 7.49936 0.00074 0.08385 0.03704 0.10208 7.60143 R27 2.07828 -0.00022 -0.00002 -0.00144 -0.01408 2.06420 R28 4.96246 -0.00222 0.00765 -0.22284 -0.16546 4.79700 A1 2.18648 0.00024 -0.00280 0.00009 -0.00545 2.18103 A2 2.09813 -0.00008 0.00376 -0.00295 0.00201 2.10015 A3 1.99855 -0.00016 -0.00096 0.00283 0.00339 2.00194 A4 1.50600 0.00028 0.00237 0.00408 0.00507 1.51107 A5 1.63953 -0.00014 -0.00011 -0.00121 -0.00262 1.63690 A6 2.48673 -0.00011 -0.01246 0.05165 0.03341 2.52015 A7 2.28619 0.00033 -0.00160 0.04569 0.04019 2.32638 A8 2.25527 0.00010 -0.00585 0.05342 0.04237 2.29764 A9 2.13011 -0.00002 -0.00096 0.00050 -0.00107 2.12905 A10 2.14667 0.00001 -0.00017 -0.00160 0.00031 2.14698 A11 1.72382 -0.00007 -0.00523 -0.00072 -0.00605 1.71777 A12 0.44621 -0.00030 -0.01184 0.01508 0.00143 0.44764 A13 0.60043 0.00019 0.02187 -0.07603 -0.05101 0.54942 A14 1.80021 0.00046 0.00068 -0.00117 -0.00055 1.79966 A15 2.00639 0.00001 0.00113 0.00108 0.00075 2.00714 A16 0.96489 -0.00035 0.00801 -0.06853 -0.05971 0.90518 A17 2.43211 -0.00053 0.01682 0.07570 0.08899 2.52110 A18 2.13281 0.00019 0.00046 -0.00034 -0.03811 2.09470 A19 2.14718 -0.00016 0.00016 -0.00692 0.02036 2.16755 A20 1.66227 0.00025 0.00457 0.00378 0.00318 1.66545 A21 0.39038 -0.00015 -0.01752 0.00536 -0.01119 0.37919 A22 0.43621 -0.00014 -0.03508 -0.12962 -0.07713 0.35909 A23 1.61842 0.00019 0.00523 0.01595 0.01145 1.62987 A24 2.00317 -0.00003 -0.00062 0.00722 0.01777 2.02094 A25 0.75325 -0.00013 -0.05735 -0.18230 -0.18353 0.56971 A26 2.19095 -0.00024 -0.00166 -0.00864 -0.04204 2.14892 A27 2.01025 -0.00008 0.00042 -0.01257 -0.03167 1.97858 A28 1.59498 -0.00043 -0.00488 -0.00486 -0.00913 1.58585 A29 1.75688 -0.00045 -0.00832 -0.01265 -0.02032 1.73655 A30 2.08195 0.00033 0.00123 0.02120 0.07357 2.15553 A31 2.57354 0.00051 0.03203 0.09877 0.11552 2.68905 A32 2.34085 0.00056 0.03732 0.10811 0.13725 2.47810 A33 2.08418 -0.00016 0.00640 -0.05859 -0.05024 2.03394 A34 1.85140 0.00018 0.03051 0.01215 0.04036 1.89175 A35 0.51999 -0.00002 -0.00326 -0.00633 -0.00855 0.51144 A36 0.46300 0.00000 0.00123 -0.03352 -0.02982 0.43318 A37 2.10725 0.00017 0.03200 0.00969 0.03906 2.14631 A38 2.13197 0.00017 -0.00327 0.01298 0.00698 2.13895 A39 1.61638 -0.00018 0.00705 -0.03788 -0.03011 1.58627 A40 1.99919 0.00032 0.00243 -0.00142 -0.00209 1.99710 A41 1.65106 -0.00010 0.00795 -0.03682 -0.02824 1.62282 A42 2.36369 0.00016 0.03040 0.00899 0.03623 2.39993 A43 2.15202 -0.00049 0.00084 -0.01156 -0.00489 2.14713 A44 2.05430 0.00015 0.03447 0.01474 0.04648 2.10078 A45 0.62374 -0.00007 -0.04521 0.04175 -0.00326 0.62047 A46 0.41252 0.00004 0.00319 -0.01512 -0.01159 0.40093 A47 0.95112 -0.00027 -0.04745 0.02294 -0.02466 0.92645 A48 1.52528 0.00013 -0.03503 -0.00993 -0.04987 1.47541 A49 1.32558 -0.00002 -0.02957 -0.01158 -0.03941 1.28617 A50 2.41384 0.00026 0.04247 -0.04780 -0.00472 2.40912 A51 0.49194 0.00018 -0.00848 -0.01018 -0.02233 0.46961 A52 0.29227 0.00039 -0.03298 -0.10699 -0.13238 0.15989 A53 2.14749 -0.00013 -0.00015 -0.00401 -0.00962 2.13788 A54 1.79662 0.00014 -0.03860 -0.01239 -0.05443 1.74219 A55 2.13537 -0.00003 -0.00139 0.00548 0.00370 2.13907 A56 1.42654 0.00000 -0.03622 -0.00827 -0.05739 1.36914 A57 1.99584 0.00009 0.04856 -0.01344 0.04054 2.03638 A58 2.00032 0.00016 0.00155 -0.00147 0.00592 2.00623 A59 2.13012 -0.00011 0.07232 0.04456 0.11911 2.24923 A60 0.85100 -0.00015 -0.00616 0.03821 0.03494 0.88595 A61 0.39415 0.00024 -0.01569 -0.03258 -0.02010 0.37405 A62 1.18128 0.00016 -0.02711 -0.02792 -0.03560 1.14568 D1 -0.73838 -0.00014 -0.02754 0.09670 0.06426 -0.67412 D2 3.13649 -0.00013 -0.00143 -0.00099 -0.00318 3.13331 D3 -0.00049 0.00012 0.00076 0.00125 -0.00264 -0.00313 D4 2.41045 -0.00016 -0.02588 0.10156 0.06979 2.48024 D5 0.00213 -0.00015 0.00023 0.00387 0.00235 0.00448 D6 -3.13485 0.00010 0.00242 0.00611 0.00288 -3.13196 D7 0.28042 -0.00004 0.07305 0.08976 0.14866 0.42909 D8 -2.86956 0.00015 0.07153 0.08737 0.13859 -2.73097 D9 0.61101 -0.00001 0.02587 -0.06439 -0.03458 0.57642 D10 0.78502 -0.00009 0.02332 -0.05878 -0.03339 0.75164 D11 -2.86804 -0.00003 0.07148 0.08513 0.14341 -2.72463 D12 0.26516 0.00016 0.06996 0.08274 0.13334 0.39850 D13 -2.53746 0.00001 0.02430 -0.06903 -0.03984 -2.57729 D14 -2.36344 -0.00007 0.02175 -0.06341 -0.03864 -2.40208 D15 -0.29269 -0.00005 0.05694 0.15445 0.19209 -0.10060 D16 2.84052 0.00014 0.05542 0.15206 0.18202 3.02254 D17 0.03790 -0.00002 0.00976 0.00030 0.00884 0.04674 D18 0.21191 -0.00010 0.00721 0.00591 0.01004 0.22195 D19 -0.44319 0.00019 0.06874 0.14380 0.19510 -0.24808 D20 2.69002 0.00038 0.06722 0.14141 0.18504 2.87505 D21 -0.11260 0.00022 0.02156 -0.01035 0.01186 -0.10074 D22 0.06141 0.00015 0.01902 -0.00474 0.01306 0.07447 D23 2.36085 0.00031 0.00072 -0.03821 -0.03674 2.32411 D24 -0.13441 -0.00002 -0.03511 -0.00421 -0.03927 -0.17369 D25 2.85693 0.00008 -0.00904 0.02622 0.01354 2.87046 D26 1.96680 -0.00005 -0.01959 0.03305 0.01300 1.97980 D27 -1.71047 0.00035 -0.00918 0.01952 0.01095 -1.69952 D28 2.07745 0.00002 -0.04501 0.05353 0.00842 2.08588 D29 -1.21440 0.00012 -0.01894 0.08395 0.06124 -1.15316 D30 -2.10452 -0.00001 -0.02949 0.09078 0.06070 -2.04382 D31 -1.92771 -0.00075 -0.01498 0.02068 0.00531 -1.92239 D32 0.44565 0.00005 -0.06901 -0.28637 -0.34940 0.09625 D33 -2.68724 -0.00014 -0.06743 -0.28373 -0.33779 -3.02502 D34 3.13430 -0.00016 -0.00314 0.01799 0.01615 -3.13273 D35 0.00141 -0.00036 -0.00157 0.02062 0.02777 0.02918 D36 0.00009 0.00003 -0.00376 0.02601 0.00659 0.00668 D37 -3.13279 -0.00016 -0.00218 0.02865 0.01820 -3.11459 D38 -0.12458 0.00000 -0.03233 -0.00336 -0.03415 -0.15873 D39 -2.29468 0.00010 -0.02001 0.03887 0.02804 -2.26665 D40 -2.96726 0.00008 -0.02365 -0.06695 -0.08429 -3.05156 D41 -2.01834 0.00046 -0.04216 -0.16126 -0.23877 -2.25711 D42 -2.67257 0.00027 -0.08020 -0.18539 -0.27391 -2.94649 D43 1.44051 0.00037 -0.06788 -0.14316 -0.21173 1.22878 D44 0.76793 0.00035 -0.07152 -0.24898 -0.32406 0.44387 D45 1.71685 0.00073 -0.09003 -0.34328 -0.47853 1.23832 D46 -1.58157 -0.00030 -0.03499 -0.08106 -0.11495 -1.69652 D47 0.16896 0.00010 0.00303 -0.04298 -0.03663 0.13233 D48 0.04431 0.00000 0.01150 0.00070 0.01169 0.05600 D49 2.47140 0.00026 0.04314 -0.06861 -0.02316 2.44824 D50 0.18751 0.00009 0.01192 -0.03221 -0.01819 0.16932 D51 -0.66891 0.00019 0.04139 -0.06914 -0.02347 -0.69238 D52 0.32404 0.00042 -0.01993 -0.11628 -0.12717 0.19687 D53 0.01130 0.00013 0.00643 -0.02232 -0.01452 -0.00322 D54 -0.11335 0.00003 0.01490 0.02135 0.03380 -0.07955 D55 2.31374 0.00029 0.04653 -0.04795 -0.00105 2.31268 D56 0.02985 0.00013 0.01531 -0.01155 0.00392 0.03377 D57 -0.82657 0.00022 0.04479 -0.04849 -0.00136 -0.82793 D58 0.16638 0.00045 -0.01654 -0.09563 -0.10506 0.06132 D59 -2.30432 -0.00009 -0.04042 0.02513 -0.01421 -2.31854 D60 -2.42898 -0.00019 -0.03195 0.06880 0.03411 -2.39487 D61 -0.00189 0.00007 -0.00031 -0.00050 -0.00074 -0.00263 D62 -2.28578 -0.00010 -0.03153 0.03590 0.00422 -2.28155 D63 3.14099 -0.00001 -0.00206 -0.00103 -0.00105 3.13993 D64 -2.14925 0.00023 -0.06339 -0.04818 -0.10475 -2.25400 D65 0.06278 0.00015 0.01771 -0.02135 -0.00100 0.06178 D66 -0.06188 0.00006 0.02618 0.02232 0.04733 -0.01455 D67 2.36521 0.00032 0.05782 -0.04698 0.01248 2.37769 D68 0.08133 0.00015 0.02660 -0.01058 0.01744 0.09877 D69 -0.77509 0.00024 0.05607 -0.04752 0.01216 -0.76293 D70 0.21786 0.00048 -0.00526 -0.09466 -0.09153 0.12632 D71 0.83405 -0.00034 -0.04115 0.02835 -0.01545 0.81860 D72 0.70940 -0.00044 -0.03268 0.07203 0.03288 0.74227 D73 3.13649 -0.00018 -0.00105 0.00272 -0.00198 3.13451 D74 0.85260 -0.00034 -0.03227 0.03912 0.00299 0.85559 D75 -0.00382 -0.00025 -0.00279 0.00219 -0.00229 -0.00611 D76 0.98913 -0.00002 -0.06412 -0.04495 -0.10599 0.88314 D77 -0.28124 0.00005 -0.00152 -0.00370 -0.00474 -0.28598 D78 -0.40590 -0.00005 0.00695 0.03997 0.04358 -0.36231 D79 2.02119 0.00021 0.03858 -0.02933 0.00873 2.02992 D80 -0.26269 0.00004 0.00736 0.00707 0.01370 -0.24900 D81 -1.11911 0.00014 0.03684 -0.02987 0.00842 -1.11070 D82 -0.12616 0.00037 -0.02449 -0.07701 -0.09528 -0.22144 Item Value Threshold Converged? Maximum Force 0.003112 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.591007 0.001800 NO RMS Displacement 0.076697 0.001200 NO Predicted change in Energy=-6.263182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.943629 0.757210 -0.256096 2 6 0 1.033789 1.571575 0.290360 3 6 0 0.839927 -1.400723 0.102307 4 6 0 1.943143 -0.689050 -0.137374 5 1 0 2.783797 1.172176 -0.841527 6 1 0 2.940586 -1.140938 -0.283254 7 6 0 -2.358409 0.523543 0.029956 8 1 0 -2.843114 1.224756 0.723337 9 6 0 -2.715595 -0.751677 -0.062074 10 1 0 -3.517026 -1.185941 0.551572 11 1 0 0.899800 -2.496796 0.190970 12 1 0 1.085803 2.662210 0.175353 13 1 0 -2.234857 -1.448481 -0.752388 14 1 0 -1.553869 0.965412 -0.574804 15 1 0 0.185125 1.206924 0.888612 16 1 0 -0.201604 -0.947643 0.229879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337765 0.000000 3 C 2.450161 2.984544 0.000000 4 C 1.451125 2.473926 1.334545 0.000000 5 H 1.104901 2.122078 3.359950 2.160253 0.000000 6 H 2.144208 3.364913 2.151491 1.104706 2.384691 7 C 4.317865 3.559941 3.733281 4.472329 5.255710 8 H 4.908239 3.916392 4.565481 5.226064 5.840693 9 C 4.901302 4.424883 3.618013 4.659767 5.878101 10 H 5.852087 5.327479 4.385318 5.525847 6.870357 11 H 3.446448 4.071790 1.101282 2.112894 4.251688 12 H 2.133316 1.097915 4.071022 3.473295 2.477383 13 H 4.750908 4.570788 3.191720 4.290764 5.662391 14 H 3.518155 2.794980 3.433269 3.893287 4.350774 15 H 2.145911 1.100502 2.801226 2.781725 3.122128 16 H 2.782935 2.806477 1.142954 2.191275 3.814992 6 7 8 9 10 6 H 0.000000 7 C 5.563088 0.000000 8 H 6.329370 1.098825 0.000000 9 C 5.673873 1.327494 2.130591 0.000000 10 H 6.511506 2.129980 2.509008 1.098834 0.000000 11 H 2.495606 4.445705 5.304976 4.022505 4.621333 12 H 4.256110 4.056801 4.219355 5.114844 6.011309 13 H 5.205754 2.125136 3.113508 1.092327 1.847483 14 H 4.972106 1.099212 1.847859 2.135626 3.122664 15 H 3.805035 2.770174 3.032799 3.626858 4.421009 16 H 3.189676 2.618428 3.455487 2.538462 3.339504 11 12 13 14 15 11 H 0.000000 12 H 5.162382 0.000000 13 H 3.437290 5.365190 0.000000 14 H 4.312051 3.226411 2.514390 0.000000 15 H 3.836014 1.854135 3.949729 2.285610 0.000000 16 H 1.901178 3.832940 2.312964 2.477078 2.285967 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 -1.979052 -0.554547 -0.227835 2 6 0 -1.136103 -1.481060 0.241872 3 6 0 -0.660028 1.465002 0.202151 4 6 0 -1.834185 0.876251 -0.033942 5 1 0 -2.873484 -0.854344 -0.803093 6 1 0 -2.787015 1.428660 -0.119595 7 6 0 2.332144 -0.748747 -0.087010 8 1 0 2.767781 -1.530368 0.550724 9 6 0 2.808621 0.489695 -0.125366 10 1 0 3.667278 0.810805 0.480468 11 1 0 -0.610205 2.555178 0.349983 12 1 0 -1.297523 -2.553693 0.072113 13 1 0 2.376598 1.266385 -0.760414 14 1 0 1.469932 -1.077611 -0.684260 15 1 0 -0.237713 -1.232792 0.826991 16 1 0 0.335971 0.908215 0.267865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8626314 1.5757833 1.2201826 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6195374170 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.761710192758E-01 A.U. after 12 cycles Convg = 0.5552D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.13D-01 Max=3.44D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.24D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.33D-03 Max=2.39D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.11D-04 Max=3.30D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.92D-05 Max=4.91D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.66D-06 Max=5.03D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.09D-06 Max=5.45D-06 LinEq1: Iter= 7 NonCon= 5 RMS=1.04D-07 Max=4.48D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.45D-08 Max=6.97D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.74D-09 Max=1.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001653660 0.005326089 0.001443740 2 6 0.002288332 -0.002020211 -0.001455929 3 6 -0.014743938 0.000082697 0.003195215 4 6 -0.004958531 0.007567620 -0.000594962 5 1 -0.000193350 0.000364973 0.000257601 6 1 -0.002913882 -0.003650956 0.001250129 7 6 -0.000964959 -0.000817080 0.000845975 8 1 0.000062677 -0.000129321 -0.000157648 9 6 -0.001601436 0.004527738 0.002709340 10 1 0.000111343 -0.000096888 -0.000391597 11 1 -0.003876606 0.002308443 -0.000109360 12 1 0.000055657 -0.000377824 -0.000029015 13 1 0.001395479 -0.003093635 -0.002734404 14 1 -0.000149755 -0.000334355 -0.000405728 15 1 0.001258066 0.000257261 -0.000716695 16 1 0.025884562 -0.009914551 -0.003106661 ------------------------------------------------------------------- Cartesian Forces: Max 0.025884562 RMS 0.005064020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013638914 RMS 0.001646934 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= 1.41D-03 DEPred=-6.26D-04 R=-2.25D+00 Trust test=-2.25D+00 RLast= 1.29D+00 DXMaxT set to 1.26D+00 ITU= -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quintic linear search produced a step of -0.60860. Iteration 1 RMS(Cart)= 0.04261843 RMS(Int)= 0.01163152 Iteration 2 RMS(Cart)= 0.00653767 RMS(Int)= 0.00301664 Iteration 3 RMS(Cart)= 0.00017162 RMS(Int)= 0.00301089 Iteration 4 RMS(Cart)= 0.00000522 RMS(Int)= 0.00301089 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00301089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52801 -0.00320 -0.00306 0.00000 -0.00390 2.52411 R2 2.74223 0.00277 -0.00188 0.00000 -0.00234 2.73989 R3 2.08796 -0.00015 0.00005 0.00000 0.00005 2.08801 R4 8.15958 -0.00128 -0.10046 0.00000 -0.09963 8.05995 R5 6.64835 -0.00112 -0.09731 0.00000 -0.09721 6.55114 R6 6.72731 0.00045 -0.04930 0.00000 -0.04928 6.67803 R7 7.40091 0.00029 -0.00732 0.00000 -0.00746 7.39345 R8 2.07476 -0.00039 -0.00022 0.00000 -0.00036 2.07440 R9 5.28175 0.00065 -0.04138 0.00000 -0.04198 5.23977 R10 2.07965 -0.00077 -0.00199 0.00000 -0.00244 2.07721 R11 2.52192 0.00029 -0.00135 0.00000 -0.00032 2.52161 R12 6.83705 -0.00181 -0.06219 0.00000 -0.06143 6.77562 R13 8.28705 -0.00128 -0.09682 0.00000 -0.09643 8.19062 R14 2.08112 -0.00101 -0.00495 0.00000 -0.00659 2.07453 R15 6.03148 -0.00060 -0.09330 0.00000 -0.09518 5.93629 R16 2.15987 -0.01364 -0.05836 0.00000 -0.07317 2.08670 R17 2.08759 -0.00130 0.00030 0.00000 0.00030 2.08789 R18 8.80568 -0.00291 -0.17101 0.00000 -0.16884 8.63684 R19 8.10837 -0.00121 -0.23507 0.00000 -0.23249 7.87588 R20 2.07648 -0.00036 0.00022 0.00000 0.00012 2.07659 R21 2.50860 -0.00076 -0.00066 0.00000 -0.00075 2.50785 R22 7.66624 0.00012 -0.03795 0.00000 -0.03786 7.62838 R23 2.07721 -0.00034 0.00648 0.00000 0.00702 2.08423 R24 5.23487 0.00059 0.00727 0.00000 0.00638 5.24125 R25 2.07650 0.00078 0.00261 0.00000 0.00292 2.07942 R26 7.60143 -0.00314 -0.06212 0.00000 -0.05803 7.54340 R27 2.06420 0.00293 0.00857 0.00000 0.01057 2.07477 R28 4.79700 0.01225 0.10070 0.00000 0.09346 4.89046 A1 2.18103 -0.00077 0.00331 0.00000 0.00355 2.18459 A2 2.10015 -0.00002 -0.00123 0.00000 -0.00137 2.09877 A3 2.00194 0.00079 -0.00206 0.00000 -0.00215 1.99979 A4 1.51107 -0.00090 -0.00309 0.00000 -0.00306 1.50802 A5 1.63690 -0.00095 0.00160 0.00000 0.00143 1.63833 A6 2.52015 0.00003 -0.02034 0.00000 -0.01932 2.50083 A7 2.32638 0.00004 -0.02446 0.00000 -0.02349 2.30288 A8 2.29764 0.00020 -0.02579 0.00000 -0.02499 2.27265 A9 2.12905 -0.00011 0.00065 0.00000 0.00085 2.12990 A10 2.14698 0.00015 -0.00019 0.00000 -0.00056 2.14642 A11 1.71777 -0.00007 0.00368 0.00000 0.00362 1.72139 A12 0.44764 -0.00013 -0.00087 0.00000 -0.00070 0.44693 A13 0.54942 -0.00008 0.03105 0.00000 0.03063 0.58005 A14 1.79966 0.00001 0.00033 0.00000 0.00065 1.80031 A15 2.00714 -0.00005 -0.00046 0.00000 -0.00029 2.00685 A16 0.90518 -0.00026 0.03634 0.00000 0.03605 0.94122 A17 2.52110 -0.00088 -0.05416 0.00000 -0.05403 2.46707 A18 2.09470 0.00135 0.02319 0.00000 0.03046 2.12517 A19 2.16755 -0.00229 -0.01239 0.00000 -0.01578 2.15177 A20 1.66545 -0.00052 -0.00193 0.00000 -0.00016 1.66529 A21 0.37919 0.00053 0.00681 0.00000 0.00667 0.38586 A22 0.35909 0.00157 0.04694 0.00000 0.02752 0.38661 A23 1.62987 -0.00111 -0.00697 0.00000 -0.00483 1.62505 A24 2.02094 0.00093 -0.01081 0.00000 -0.01469 2.00624 A25 0.56971 0.00239 0.11170 0.00000 0.10209 0.67180 A26 2.14892 0.00107 0.02558 0.00000 0.03209 2.18101 A27 1.97858 0.00126 0.01927 0.00000 0.02433 2.00292 A28 1.58585 0.00047 0.00556 0.00000 0.00561 1.59146 A29 1.73655 0.00092 0.01237 0.00000 0.01248 1.74903 A30 2.15553 -0.00233 -0.04478 0.00000 -0.05632 2.09921 A31 2.68905 -0.00182 -0.07030 0.00000 -0.06886 2.62019 A32 2.47810 -0.00231 -0.08353 0.00000 -0.08352 2.39459 A33 2.03394 -0.00032 0.03058 0.00000 0.03033 2.06428 A34 1.89175 0.00045 -0.02456 0.00000 -0.02404 1.86771 A35 0.51144 -0.00038 0.00520 0.00000 0.00509 0.51653 A36 0.43318 -0.00045 0.01815 0.00000 0.01785 0.45103 A37 2.14631 0.00010 -0.02377 0.00000 -0.02316 2.12315 A38 2.13895 -0.00008 -0.00425 0.00000 -0.00454 2.13441 A39 1.58627 -0.00001 0.01833 0.00000 0.01811 1.60438 A40 1.99710 -0.00008 0.00127 0.00000 0.00165 1.99875 A41 1.62282 0.00017 0.01719 0.00000 0.01710 1.63992 A42 2.39993 0.00007 -0.02205 0.00000 -0.02141 2.37852 A43 2.14713 0.00016 0.00298 0.00000 0.00289 2.15002 A44 2.10078 0.00008 -0.02829 0.00000 -0.02764 2.07315 A45 0.62047 0.00005 0.00198 0.00000 0.00212 0.62259 A46 0.40093 -0.00018 0.00705 0.00000 0.00693 0.40786 A47 0.92645 -0.00017 0.01501 0.00000 0.01490 0.94135 A48 1.47541 0.00023 0.03035 0.00000 0.03147 1.50688 A49 1.28617 -0.00002 0.02398 0.00000 0.02346 1.30963 A50 2.40912 0.00017 0.00287 0.00000 0.00334 2.41246 A51 0.46961 0.00029 0.01359 0.00000 0.01452 0.48412 A52 0.15989 0.00023 0.08057 0.00000 0.08170 0.24159 A53 2.13788 -0.00032 0.00585 0.00000 0.00736 2.14524 A54 1.74219 0.00025 0.03312 0.00000 0.03388 1.77607 A55 2.13907 0.00123 -0.00225 0.00000 -0.00270 2.13637 A56 1.36914 0.00049 0.03493 0.00000 0.03855 1.40769 A57 2.03638 -0.00001 -0.02467 0.00000 -0.02534 2.01104 A58 2.00623 -0.00091 -0.00360 0.00000 -0.00466 2.00157 A59 2.24923 -0.00006 -0.07249 0.00000 -0.07509 2.17415 A60 0.88595 0.00064 -0.02127 0.00000 -0.02201 0.86394 A61 0.37405 -0.00025 0.01223 0.00000 0.00626 0.38032 A62 1.14568 0.00061 0.02167 0.00000 0.01890 1.16459 D1 -0.67412 0.00024 -0.03911 0.00000 -0.03850 -0.71262 D2 3.13331 0.00023 0.00194 0.00000 0.00200 3.13531 D3 -0.00313 0.00021 0.00161 0.00000 0.00248 -0.00066 D4 2.48024 -0.00006 -0.04247 0.00000 -0.04168 2.43856 D5 0.00448 -0.00007 -0.00143 0.00000 -0.00118 0.00330 D6 -3.13196 -0.00009 -0.00175 0.00000 -0.00070 -3.13267 D7 0.42909 -0.00069 -0.09048 0.00000 -0.08803 0.34105 D8 -2.73097 -0.00076 -0.08435 0.00000 -0.08066 -2.81162 D9 0.57642 -0.00015 0.02105 0.00000 0.02030 0.59672 D10 0.75164 0.00013 0.02032 0.00000 0.01990 0.77153 D11 -2.72463 -0.00041 -0.08728 0.00000 -0.08501 -2.80964 D12 0.39850 -0.00048 -0.08115 0.00000 -0.07763 0.32087 D13 -2.57729 0.00013 0.02424 0.00000 0.02332 -2.55397 D14 -2.40208 0.00041 0.02352 0.00000 0.02292 -2.37916 D15 -0.10060 -0.00057 -0.11691 0.00000 -0.11364 -0.21424 D16 3.02254 -0.00065 -0.11078 0.00000 -0.10627 2.91627 D17 0.04674 -0.00003 -0.00538 0.00000 -0.00532 0.04142 D18 0.22195 0.00025 -0.00611 0.00000 -0.00572 0.21624 D19 -0.24808 -0.00060 -0.11874 0.00000 -0.11560 -0.36368 D20 2.87505 -0.00068 -0.11261 0.00000 -0.10823 2.76682 D21 -0.10074 -0.00006 -0.00722 0.00000 -0.00727 -0.10802 D22 0.07447 0.00022 -0.00795 0.00000 -0.00767 0.06679 D23 2.32411 0.00015 0.02236 0.00000 0.02256 2.34667 D24 -0.17369 0.00009 0.02390 0.00000 0.02401 -0.14967 D25 2.87046 -0.00001 -0.00824 0.00000 -0.00785 2.86262 D26 1.97980 -0.00032 -0.00791 0.00000 -0.00783 1.97197 D27 -1.69952 0.00020 -0.00667 0.00000 -0.00650 -1.70601 D28 2.08588 0.00014 -0.00513 0.00000 -0.00505 2.08083 D29 -1.15316 0.00004 -0.03727 0.00000 -0.03691 -1.19007 D30 -2.04382 -0.00027 -0.03694 0.00000 -0.03689 -2.08071 D31 -1.92239 -0.00013 -0.00323 0.00000 -0.00375 -1.92614 D32 0.09625 0.00085 0.21265 0.00000 0.21334 0.30958 D33 -3.02502 0.00089 0.20558 0.00000 0.20467 -2.82035 D34 -3.13273 -0.00011 -0.00983 0.00000 -0.01049 3.13996 D35 0.02918 -0.00007 -0.01690 0.00000 -0.01916 0.01002 D36 0.00668 -0.00052 -0.00401 0.00000 -0.00474 0.00194 D37 -3.11459 -0.00048 -0.01108 0.00000 -0.01340 -3.12799 D38 -0.15873 0.00009 0.02078 0.00000 0.02080 -0.13793 D39 -2.26665 0.00054 -0.01706 0.00000 -0.01852 -2.28517 D40 -3.05156 0.00021 0.05130 0.00000 0.05014 -3.00142 D41 -2.25711 -0.00279 0.14531 0.00000 0.15626 -2.10085 D42 -2.94649 -0.00014 0.16671 0.00000 0.16827 -2.77822 D43 1.22878 0.00032 0.12886 0.00000 0.12895 1.35773 D44 0.44387 -0.00001 0.19722 0.00000 0.19761 0.64148 D45 1.23832 -0.00301 0.29124 0.00000 0.30373 1.54205 D46 -1.69652 -0.00009 0.06996 0.00000 0.06990 -1.62661 D47 0.13233 0.00022 0.02229 0.00000 0.02184 0.15417 D48 0.05600 0.00004 -0.00712 0.00000 -0.00711 0.04889 D49 2.44824 0.00016 0.01409 0.00000 0.01426 2.46250 D50 0.16932 0.00017 0.01107 0.00000 0.01046 0.17978 D51 -0.69238 -0.00040 0.01428 0.00000 0.01366 -0.67873 D52 0.19687 -0.00001 0.07740 0.00000 0.07799 0.27486 D53 -0.00322 0.00030 0.00884 0.00000 0.00858 0.00536 D54 -0.07955 0.00013 -0.02057 0.00000 -0.02038 -0.09993 D55 2.31268 0.00024 0.00064 0.00000 0.00100 2.31369 D56 0.03377 0.00025 -0.00238 0.00000 -0.00280 0.03096 D57 -0.82793 -0.00032 0.00083 0.00000 0.00039 -0.82754 D58 0.06132 0.00008 0.06394 0.00000 0.06473 0.12605 D59 -2.31854 0.00024 0.00865 0.00000 0.00824 -2.31030 D60 -2.39487 0.00007 -0.02076 0.00000 -0.02071 -2.41558 D61 -0.00263 0.00018 0.00045 0.00000 0.00067 -0.00197 D62 -2.28155 0.00020 -0.00257 0.00000 -0.00314 -2.28469 D63 3.13993 -0.00037 0.00064 0.00000 0.00006 3.13999 D64 -2.25400 0.00002 0.06375 0.00000 0.06439 -2.18960 D65 0.06178 0.00018 0.00061 0.00000 0.00012 0.06190 D66 -0.01455 0.00001 -0.02880 0.00000 -0.02883 -0.04338 D67 2.37769 0.00012 -0.00759 0.00000 -0.00746 2.37023 D68 0.09877 0.00014 -0.01062 0.00000 -0.01126 0.08751 D69 -0.76293 -0.00043 -0.00740 0.00000 -0.00806 -0.77099 D70 0.12632 -0.00004 0.05571 0.00000 0.05627 0.18260 D71 0.81860 0.00038 0.00940 0.00000 0.00950 0.82810 D72 0.74227 0.00021 -0.02001 0.00000 -0.01946 0.72282 D73 3.13451 0.00032 0.00120 0.00000 0.00192 3.13643 D74 0.85559 0.00034 -0.00182 0.00000 -0.00188 0.85371 D75 -0.00611 -0.00023 0.00139 0.00000 0.00131 -0.00479 D76 0.88314 0.00016 0.06450 0.00000 0.06565 0.94879 D77 -0.28598 0.00051 0.00289 0.00000 0.00255 -0.28344 D78 -0.36231 0.00033 -0.02653 0.00000 -0.02641 -0.38872 D79 2.02992 0.00045 -0.00531 0.00000 -0.00503 2.02489 D80 -0.24900 0.00046 -0.00834 0.00000 -0.00883 -0.25783 D81 -1.11070 -0.00011 -0.00512 0.00000 -0.00564 -1.11633 D82 -0.22144 0.00028 0.05799 0.00000 0.05870 -0.16274 Item Value Threshold Converged? Maximum Force 0.013639 0.000450 NO RMS Force 0.001647 0.000300 NO Maximum Displacement 0.356462 0.001800 NO RMS Displacement 0.046314 0.001200 NO Predicted change in Energy=-7.922777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.908028 0.762671 -0.265956 2 6 0 1.021164 1.577091 0.312220 3 6 0 0.839719 -1.420916 0.170755 4 6 0 1.897966 -0.684171 -0.172588 5 1 0 2.737496 1.178770 -0.865718 6 1 0 2.857730 -1.170712 -0.423291 7 6 0 -2.343041 0.541262 0.000196 8 1 0 -2.858823 1.233839 0.679796 9 6 0 -2.671312 -0.741562 -0.088045 10 1 0 -3.475349 -1.195529 0.510517 11 1 0 0.890695 -2.516260 0.223396 12 1 0 1.081165 2.668576 0.211919 13 1 0 -2.158228 -1.434809 -0.767442 14 1 0 -1.534962 0.999896 -0.594033 15 1 0 0.184328 1.212442 0.924591 16 1 0 -0.145450 -0.988032 0.418511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335700 0.000000 3 C 2.469829 3.006822 0.000000 4 C 1.449887 2.473282 1.334378 0.000000 5 H 1.104929 2.119432 3.381449 2.157727 0.000000 6 H 2.159782 3.385908 2.118458 1.104863 2.393797 7 C 4.265143 3.533861 3.742885 4.417881 5.193079 8 H 4.882553 3.912447 4.581055 5.199266 5.806069 9 C 4.823352 4.378441 3.585504 4.570420 5.792033 10 H 5.780849 5.286339 4.334288 5.440646 6.791963 11 H 3.467827 4.096393 1.097792 2.127898 4.272012 12 H 2.131792 1.097724 4.096820 3.472163 2.474723 13 H 4.649177 4.510626 3.141352 4.167735 5.550546 14 H 3.466712 2.772766 3.476254 3.846906 4.284822 15 H 2.142624 1.099210 2.816448 2.781636 3.118494 16 H 2.783924 2.819955 1.104232 2.148785 3.828270 6 7 8 9 10 6 H 0.000000 7 C 5.491649 0.000000 8 H 6.299020 1.098887 0.000000 9 C 5.555796 1.327096 2.127663 0.000000 10 H 6.401602 2.135179 2.512088 1.100381 0.000000 11 H 2.469399 4.455929 5.322634 3.991797 4.570461 12 H 4.277827 4.036765 4.219109 5.079379 5.981829 13 H 5.034682 2.127976 3.115609 1.097920 1.850742 14 H 4.902697 1.102925 1.852020 2.140091 3.131297 15 H 3.826655 2.773550 3.053056 3.605307 4.400342 16 H 3.124275 2.709821 3.516728 2.587919 3.337626 11 12 13 14 15 11 H 0.000000 12 H 5.188346 0.000000 13 H 3.383375 5.318889 0.000000 14 H 4.349178 3.205958 2.519191 0.000000 15 H 3.859254 1.852713 3.918990 2.303769 0.000000 16 H 1.856649 3.862388 2.378522 2.628278 2.281876 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 -1.945725 -0.566273 -0.240495 2 6 0 -1.124174 -1.486925 0.270924 3 6 0 -0.663517 1.484382 0.260315 4 6 0 -1.796008 0.867095 -0.081716 5 1 0 -2.827356 -0.873634 -0.831363 6 1 0 -2.711998 1.452643 -0.278740 7 6 0 2.312976 -0.755706 -0.102564 8 1 0 2.779647 -1.525467 0.527706 9 6 0 2.758718 0.493642 -0.142898 10 1 0 3.618598 0.841093 0.449319 11 1 0 -0.608985 2.575867 0.364405 12 1 0 -1.290108 -2.561908 0.123023 13 1 0 2.294802 1.263807 -0.773023 14 1 0 1.448754 -1.107631 -0.690537 15 1 0 -0.239731 -1.232026 0.871799 16 1 0 0.282755 0.949966 0.456016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7483530 1.6177644 1.2439316 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8326210662 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.745692619189E-01 A.U. after 12 cycles Convg = 0.2599D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.17D-01 Max=3.52D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.99D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.20D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.74D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.54D-05 Max=4.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.35D-06 Max=5.66D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=5.38D-06 LinEq1: Iter= 7 NonCon= 5 RMS=9.73D-08 Max=4.56D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-08 Max=6.53D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=9.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000342143 0.001156479 0.000370878 2 6 0.000685701 -0.000446201 -0.000374892 3 6 -0.001946400 -0.000529858 0.001141605 4 6 -0.000432029 0.000404727 -0.000039089 5 1 -0.000034647 0.000217539 0.000144791 6 1 -0.000048846 0.000084972 0.000049671 7 6 0.000016256 0.000043566 0.000139458 8 1 0.000327760 0.000199246 -0.000287968 9 6 -0.000153938 0.001177954 0.000265787 10 1 0.001042679 0.000913560 -0.000868361 11 1 -0.000265239 -0.000014140 -0.000029680 12 1 0.000088904 -0.000141195 -0.000082983 13 1 -0.000045421 -0.000666698 -0.000317321 14 1 -0.001953747 -0.001711287 0.001134430 15 1 0.000347245 0.000045503 -0.000248889 16 1 0.002713864 -0.000734168 -0.000997437 ------------------------------------------------------------------- Cartesian Forces: Max 0.002713864 RMS 0.000795650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001890107 RMS 0.000320031 Search for a local minimum. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00006 0.00007 0.00028 0.00046 Eigenvalues --- 0.00076 0.00095 0.00651 0.00728 0.00846 Eigenvalues --- 0.01000 0.01066 0.01174 0.01270 0.01510 Eigenvalues --- 0.02139 0.02422 0.02664 0.02856 0.03415 Eigenvalues --- 0.03819 0.04593 0.04834 0.05267 0.05503 Eigenvalues --- 0.06519 0.07701 0.08770 0.19180 0.23873 Eigenvalues --- 0.24350 0.25834 0.30470 0.30631 0.31425 Eigenvalues --- 0.32159 0.34768 0.35424 0.45374 0.51439 Eigenvalues --- 0.60553 0.77355 RFO step: Lambda=-2.43955457D-04 EMin= 1.88387588D-05 Quintic linear search produced a step of -0.01746. Iteration 1 RMS(Cart)= 0.03274730 RMS(Int)= 0.00078654 Iteration 2 RMS(Cart)= 0.00057874 RMS(Int)= 0.00058628 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00058628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52411 -0.00099 -0.00002 -0.00158 -0.00133 2.52278 R2 2.73989 0.00052 -0.00001 0.00090 0.00097 2.74086 R3 2.08801 -0.00002 0.00000 0.00007 0.00007 2.08808 R4 8.05995 -0.00036 -0.00114 0.16041 0.15837 8.21833 R5 6.55114 0.00034 -0.00109 0.15112 0.14970 6.70084 R6 6.67803 0.00002 -0.00055 0.13529 0.13434 6.81237 R7 7.39345 -0.00023 -0.00008 0.10054 0.10013 7.49358 R8 2.07440 -0.00012 0.00000 -0.00029 0.00013 2.07453 R9 5.23977 0.00083 -0.00045 0.11345 0.11371 5.35348 R10 2.07721 -0.00019 -0.00001 -0.00095 0.00137 2.07858 R11 2.52161 0.00027 -0.00003 0.00074 0.00113 2.52274 R12 6.77562 -0.00008 -0.00071 0.10476 0.10388 6.87950 R13 8.19062 -0.00076 -0.00109 0.12844 0.12700 8.31762 R14 2.07453 0.00006 -0.00003 -0.00029 -0.00013 2.07440 R15 5.93629 0.00009 -0.00101 0.13903 0.13855 6.07485 R16 2.08670 -0.00148 -0.00040 -0.00698 -0.00543 2.08127 R17 2.08789 -0.00009 0.00000 0.00011 0.00011 2.08800 R18 8.63684 -0.00027 -0.00196 0.15867 0.15622 8.79306 R19 7.87588 0.00007 -0.00269 0.20264 0.19946 8.07534 R20 2.07659 -0.00010 0.00000 -0.00115 -0.00095 2.07564 R21 2.50785 -0.00131 -0.00001 -0.00171 -0.00183 2.50602 R22 7.62838 -0.00009 -0.00043 0.17104 0.16988 7.79826 R23 2.08423 -0.00189 0.00006 -0.00681 -0.00671 2.07752 R24 5.24125 0.00014 0.00010 0.03052 0.03227 5.27352 R25 2.07942 -0.00102 0.00002 -0.00407 -0.00403 2.07539 R26 7.54340 -0.00016 -0.00077 0.05658 0.05545 7.59885 R27 2.07477 0.00063 0.00006 0.00146 0.00129 2.07605 R28 4.89046 0.00120 0.00126 0.08068 0.08351 4.97397 A1 2.18459 0.00001 0.00003 0.00100 -0.00020 2.18439 A2 2.09877 -0.00007 -0.00001 -0.00163 0.00000 2.09878 A3 1.99979 0.00006 -0.00002 0.00063 0.00019 1.99998 A4 1.50802 -0.00001 -0.00004 -0.02005 -0.02011 1.48791 A5 1.63833 -0.00028 0.00002 -0.02869 -0.02847 1.60987 A6 2.50083 -0.00004 -0.00025 0.04777 0.04759 2.54842 A7 2.30288 0.00023 -0.00029 0.05436 0.05406 2.35694 A8 2.27265 0.00015 -0.00030 0.01117 0.01019 2.28284 A9 2.12990 -0.00003 0.00000 -0.00059 -0.00157 2.12832 A10 2.14642 0.00001 0.00000 -0.00052 -0.00056 2.14587 A11 1.72139 -0.00005 0.00004 0.02516 0.02488 1.74627 A12 0.44693 -0.00019 -0.00001 -0.00746 -0.00721 0.43973 A13 0.58005 0.00006 0.00036 -0.06096 -0.06018 0.51987 A14 1.80031 0.00028 0.00000 0.03374 0.03327 1.83358 A15 2.00685 0.00002 -0.00001 0.00111 0.00213 2.00899 A16 0.94122 -0.00031 0.00041 -0.07056 -0.06974 0.87148 A17 2.46707 -0.00037 -0.00061 0.02637 0.02574 2.49281 A18 2.12517 0.00033 0.00013 0.00317 0.00240 2.12757 A19 2.15177 -0.00068 -0.00008 -0.00498 -0.00389 2.14788 A20 1.66529 0.00001 -0.00005 -0.01867 -0.01874 1.64656 A21 0.38586 0.00003 0.00008 -0.00702 -0.00673 0.37912 A22 0.38661 0.00020 0.00087 -0.00357 -0.00023 0.38637 A23 1.62505 -0.00018 -0.00012 -0.02254 -0.02258 1.60247 A24 2.00624 0.00035 -0.00005 0.00180 0.00146 2.00771 A25 0.67180 0.00012 0.00142 -0.02982 -0.02711 0.64469 A26 2.18101 -0.00003 0.00017 0.00416 0.00359 2.18460 A27 2.00292 0.00007 0.00013 -0.00308 -0.00343 1.99949 A28 1.59146 -0.00022 0.00006 0.01861 0.01866 1.61012 A29 1.74903 -0.00011 0.00014 0.01539 0.01549 1.76452 A30 2.09921 -0.00004 -0.00030 -0.00106 -0.00015 2.09906 A31 2.62019 0.00014 -0.00081 0.00390 0.00224 2.62244 A32 2.39459 0.00003 -0.00094 0.01077 0.00940 2.40398 A33 2.06428 -0.00023 0.00035 -0.02640 -0.02604 2.03823 A34 1.86771 0.00018 -0.00028 0.02172 0.02172 1.88944 A35 0.51653 -0.00012 0.00006 -0.01134 -0.01105 0.50548 A36 0.45103 -0.00015 0.00021 -0.02640 -0.02586 0.42517 A37 2.12315 0.00009 -0.00028 0.02232 0.02190 2.14505 A38 2.13441 0.00015 -0.00004 0.00759 0.00732 2.14173 A39 1.60438 -0.00013 0.00021 -0.01003 -0.00998 1.59439 A40 1.99875 0.00021 0.00001 0.00124 0.00118 1.99993 A41 1.63992 -0.00005 0.00019 -0.00941 -0.00881 1.63111 A42 2.37852 0.00008 -0.00026 0.01344 0.01326 2.39178 A43 2.15002 -0.00036 0.00004 -0.00883 -0.00849 2.14153 A44 2.07315 0.00009 -0.00033 0.03743 0.03621 2.10935 A45 0.62259 0.00001 0.00002 -0.00421 -0.00388 0.61871 A46 0.40786 -0.00002 0.00008 -0.02695 -0.02650 0.38137 A47 0.94135 -0.00018 0.00017 -0.03324 -0.03269 0.90866 A48 1.50688 0.00011 0.00032 -0.02831 -0.02831 1.47857 A49 1.30963 0.00004 0.00028 -0.02111 -0.02109 1.28854 A50 2.41246 0.00011 0.00002 0.00584 0.00590 2.41835 A51 0.48412 0.00010 0.00014 -0.00955 -0.00949 0.47464 A52 0.24159 -0.00019 0.00089 -0.03744 -0.03614 0.20544 A53 2.14524 -0.00022 0.00004 -0.00259 -0.00235 2.14288 A54 1.77607 0.00013 0.00036 -0.02913 -0.02915 1.74693 A55 2.13637 0.00036 -0.00002 0.00384 0.00356 2.13994 A56 1.40769 0.00004 0.00033 -0.03508 -0.03483 1.37286 A57 2.01104 0.00005 -0.00027 0.02150 0.02136 2.03240 A58 2.00157 -0.00014 -0.00002 -0.00125 -0.00121 2.00037 A59 2.17415 0.00028 -0.00077 0.04170 0.04071 2.21486 A60 0.86394 0.00010 -0.00023 0.01821 0.01834 0.88227 A61 0.38032 0.00001 0.00024 -0.00101 -0.00010 0.38022 A62 1.16459 0.00002 0.00029 0.00618 0.00706 1.17165 D1 -0.71262 0.00005 -0.00045 0.08036 0.07990 -0.63272 D2 3.13531 -0.00005 0.00002 0.00053 0.00038 3.13569 D3 -0.00066 0.00014 0.00000 0.00040 0.00006 -0.00060 D4 2.43856 -0.00003 -0.00049 0.08110 0.08035 2.51891 D5 0.00330 -0.00012 -0.00002 0.00126 0.00083 0.00413 D6 -3.13267 0.00006 -0.00004 0.00113 0.00051 -3.13216 D7 0.34105 -0.00009 -0.00106 -0.00745 -0.00885 0.33220 D8 -2.81162 -0.00004 -0.00101 -0.00595 -0.00726 -2.81888 D9 0.59672 -0.00006 0.00025 -0.04259 -0.04258 0.55414 D10 0.77153 -0.00002 0.00024 -0.04328 -0.04328 0.72826 D11 -2.80964 -0.00001 -0.00102 -0.00815 -0.00928 -2.81892 D12 0.32087 0.00003 -0.00097 -0.00666 -0.00769 0.31318 D13 -2.55397 0.00002 0.00029 -0.04330 -0.04301 -2.59698 D14 -2.37916 0.00006 0.00027 -0.04399 -0.04371 -2.42287 D15 -0.21424 -0.00003 -0.00137 0.03724 0.03569 -0.17855 D16 2.91627 0.00001 -0.00132 0.03873 0.03729 2.95355 D17 0.04142 0.00000 -0.00006 0.00209 0.00197 0.04339 D18 0.21624 0.00004 -0.00008 0.00140 0.00127 0.21750 D19 -0.36368 0.00010 -0.00139 0.03899 0.03737 -0.32632 D20 2.76682 0.00014 -0.00134 0.04048 0.03896 2.80579 D21 -0.10802 0.00013 -0.00008 0.00384 0.00364 -0.10437 D22 0.06679 0.00017 -0.00009 0.00315 0.00294 0.06974 D23 2.34667 0.00015 0.00025 -0.00280 -0.00280 2.34387 D24 -0.14967 -0.00007 0.00027 -0.01143 -0.01116 -0.16083 D25 2.86262 0.00007 -0.00010 0.02217 0.02179 2.88440 D26 1.97197 -0.00011 -0.00009 0.05638 0.05772 2.02969 D27 -1.70601 0.00022 -0.00008 0.01125 0.01103 -1.69498 D28 2.08083 0.00000 -0.00006 0.00261 0.00267 2.08350 D29 -1.19007 0.00014 -0.00042 0.03622 0.03562 -1.15445 D30 -2.08071 -0.00004 -0.00042 0.07043 0.07156 -2.00915 D31 -1.92614 -0.00048 -0.00003 0.01749 0.01767 -1.90848 D32 0.30958 0.00000 0.00238 -0.06094 -0.05969 0.24989 D33 -2.82035 -0.00004 0.00232 -0.06251 -0.06135 -2.88171 D34 3.13996 -0.00009 -0.00010 -0.00039 -0.00044 3.13952 D35 0.01002 -0.00014 -0.00015 -0.00196 -0.00210 0.00792 D36 0.00194 0.00029 -0.00003 0.00446 0.00544 0.00738 D37 -3.12799 0.00025 -0.00008 0.00289 0.00377 -3.12422 D38 -0.13793 -0.00006 0.00023 -0.01048 -0.01021 -0.14814 D39 -2.28517 0.00019 -0.00017 0.01567 0.01557 -2.26960 D40 -3.00142 0.00002 0.00060 -0.01831 -0.01767 -3.01909 D41 -2.10085 -0.00046 0.00144 -0.01713 -0.01654 -2.11739 D42 -2.77822 0.00003 0.00185 -0.07945 -0.07755 -2.85577 D43 1.35773 0.00028 0.00145 -0.05330 -0.05177 1.30596 D44 0.64148 0.00011 0.00221 -0.08729 -0.08501 0.55647 D45 1.54205 -0.00037 0.00305 -0.08610 -0.08389 1.45816 D46 -1.62661 -0.00022 0.00079 -0.01795 -0.01708 -1.64369 D47 0.15417 0.00007 0.00026 -0.00749 -0.00709 0.14708 D48 0.04889 0.00003 -0.00008 0.00304 0.00293 0.05182 D49 2.46250 0.00013 0.00016 -0.00479 -0.00437 2.45813 D50 0.17978 0.00010 0.00014 -0.00376 -0.00353 0.17625 D51 -0.67873 -0.00001 0.00017 -0.00565 -0.00522 -0.68394 D52 0.27486 -0.00018 0.00086 -0.03120 -0.03008 0.24478 D53 0.00536 0.00017 0.00010 0.01198 0.01206 0.01742 D54 -0.09993 0.00012 -0.00023 0.02251 0.02208 -0.07785 D55 2.31369 0.00022 0.00000 0.01468 0.01478 2.32846 D56 0.03096 0.00019 -0.00002 0.01571 0.01561 0.04658 D57 -0.82754 0.00008 0.00002 0.01382 0.01393 -0.81361 D58 0.12605 -0.00009 0.00070 -0.01173 -0.01094 0.11511 D59 -2.31030 0.00002 0.00010 -0.00144 -0.00140 -2.31170 D60 -2.41558 -0.00002 -0.00023 0.00909 0.00862 -2.40696 D61 -0.00197 0.00007 0.00000 0.00126 0.00132 -0.00065 D62 -2.28469 0.00004 -0.00002 0.00229 0.00215 -2.28254 D63 3.13999 -0.00007 0.00002 0.00040 0.00047 3.14046 D64 -2.18960 -0.00024 0.00070 -0.02515 -0.02440 -2.21400 D65 0.06190 0.00019 0.00002 0.01697 0.01677 0.07867 D66 -0.04338 0.00015 -0.00032 0.02750 0.02679 -0.01659 D67 2.37023 0.00024 -0.00009 0.01967 0.01948 2.38972 D68 0.08751 0.00021 -0.00011 0.02070 0.02032 0.10783 D69 -0.77099 0.00010 -0.00007 0.01881 0.01864 -0.75236 D70 0.18260 -0.00007 0.00062 -0.00674 -0.00623 0.17637 D71 0.82810 -0.00010 0.00010 0.00161 0.00146 0.82956 D72 0.72282 -0.00015 -0.00023 0.01214 0.01148 0.73430 D73 3.13643 -0.00005 0.00000 0.00431 0.00418 3.14061 D74 0.85371 -0.00008 -0.00002 0.00534 0.00501 0.85872 D75 -0.00479 -0.00019 0.00002 0.00345 0.00333 -0.00147 D76 0.94879 -0.00036 0.00070 -0.02210 -0.02154 0.92726 D77 -0.28344 0.00018 0.00004 0.02788 0.02866 -0.25478 D78 -0.38872 0.00014 -0.00030 0.03841 0.03868 -0.35004 D79 2.02489 0.00023 -0.00006 0.03058 0.03137 2.05627 D80 -0.25783 0.00021 -0.00008 0.03161 0.03221 -0.22562 D81 -1.11633 0.00010 -0.00005 0.02972 0.03053 -1.08581 D82 -0.16274 -0.00007 0.00064 0.00417 0.00566 -0.15708 Item Value Threshold Converged? Maximum Force 0.001890 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.145029 0.001800 NO RMS Displacement 0.032896 0.001200 NO Predicted change in Energy=-1.619967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.954394 0.770756 -0.251548 2 6 0 1.052001 1.593814 0.287419 3 6 0 0.848597 -1.405636 0.144459 4 6 0 1.924554 -0.676451 -0.160114 5 1 0 2.814242 1.178365 -0.813213 6 1 0 2.889054 -1.170301 -0.376233 7 6 0 -2.378291 0.516729 0.025393 8 1 0 -2.871755 1.213409 0.716460 9 6 0 -2.727066 -0.758605 -0.077020 10 1 0 -3.532061 -1.204832 0.522158 11 1 0 0.886375 -2.501452 0.196993 12 1 0 1.129267 2.684529 0.189846 13 1 0 -2.233014 -1.453725 -0.769584 14 1 0 -1.571631 0.961881 -0.574411 15 1 0 0.184681 1.236931 0.862094 16 1 0 -0.138221 -0.962857 0.352131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334998 0.000000 3 C 2.473113 3.009736 0.000000 4 C 1.450400 2.473001 1.334975 0.000000 5 H 1.104967 2.118839 3.384960 2.158338 0.000000 6 H 2.157971 3.384601 2.118954 1.104924 2.390142 7 C 4.348951 3.604951 3.757987 4.469067 5.301265 8 H 4.942134 3.965431 4.585586 5.229199 5.888266 9 C 4.928029 4.466323 3.640476 4.653087 5.916073 10 H 5.882410 5.375978 4.401493 5.524429 6.909298 11 H 3.471195 4.099611 1.097725 2.129781 4.275306 12 H 2.130302 1.097793 4.100034 3.471475 2.472610 13 H 4.769807 4.603919 3.214672 4.273286 5.692503 14 H 3.545930 2.832937 3.461129 3.883179 4.397700 15 H 2.142288 1.099937 2.817614 2.780845 3.118441 16 H 2.783681 2.820883 1.101359 2.144636 3.828824 6 7 8 9 10 6 H 0.000000 7 C 5.545475 0.000000 8 H 6.329531 1.098382 0.000000 9 C 5.639133 1.326126 2.130584 0.000000 10 H 6.483750 2.131135 2.514289 1.098248 0.000000 11 H 2.472099 4.449371 5.309762 4.021138 4.616224 12 H 4.275162 4.126664 4.295310 5.176648 6.079928 13 H 5.144962 2.129738 3.119282 1.098601 1.848801 14 H 4.948048 1.099374 1.849307 2.131314 3.120960 15 H 3.826468 2.790624 3.059994 3.652721 4.460038 16 H 3.120568 2.704411 3.512986 2.632110 3.406700 11 12 13 14 15 11 H 0.000000 12 H 5.191670 0.000000 13 H 3.429663 5.417618 0.000000 14 H 4.316425 3.293395 2.512106 0.000000 15 H 3.861378 1.854642 3.968281 2.285570 0.000000 16 H 1.855031 3.864748 2.426386 2.572500 2.281095 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 -1.996325 -0.547607 -0.225049 2 6 0 -1.170492 -1.487415 0.240765 3 6 0 -0.655755 1.477978 0.239886 4 6 0 -1.811158 0.881766 -0.062987 5 1 0 -2.910495 -0.833279 -0.776080 6 1 0 -2.724030 1.483960 -0.220731 7 6 0 2.345203 -0.760391 -0.086344 8 1 0 2.782373 -1.540235 0.551753 9 6 0 2.823554 0.475403 -0.137370 10 1 0 3.688379 0.803144 0.454924 11 1 0 -0.576045 2.567451 0.348025 12 1 0 -1.365332 -2.557475 0.091915 13 1 0 2.385591 1.253839 -0.777018 14 1 0 1.478818 -1.086857 -0.679152 15 1 0 -0.253870 -1.253589 0.802005 16 1 0 0.284447 0.924634 0.390959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8011925 1.5611145 1.2091166 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.4095703253 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.743994176084E-01 A.U. after 11 cycles Convg = 0.7090D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.16D-01 Max=3.52D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.28D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.27D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.96D-04 Max=3.20D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.72D-05 Max=4.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.32D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.05D-06 Max=5.23D-06 LinEq1: Iter= 7 NonCon= 5 RMS=9.73D-08 Max=4.57D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-08 Max=6.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=9.47D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000180662 -0.000094291 0.000107837 2 6 -0.000192708 -0.000020245 0.000152173 3 6 -0.000084753 0.000093174 -0.000025432 4 6 -0.000265408 0.000063714 0.000082480 5 1 -0.000056956 0.000130343 0.000118663 6 1 -0.000085680 -0.000116637 0.000104028 7 6 -0.000138699 0.000101182 0.000191206 8 1 0.000008236 -0.000019386 -0.000034981 9 6 -0.000157802 -0.000007998 0.000014528 10 1 -0.000048618 0.000033655 -0.000005212 11 1 -0.000048433 0.000052102 0.000034610 12 1 -0.000095282 -0.000145520 0.000079796 13 1 -0.000048427 -0.000095618 -0.000065636 14 1 -0.000048263 -0.000054645 -0.000002879 15 1 0.000692594 0.000343783 -0.000482676 16 1 0.000750859 -0.000263613 -0.000268505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750859 RMS 0.000202813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000537818 RMS 0.000079542 Search for a local minimum. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.70D-04 DEPred=-1.62D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 5.93D-01 DXNew= 2.1213D+00 1.7790D+00 Trust test= 1.05D+00 RLast= 5.93D-01 DXMaxT set to 1.78D+00 ITU= 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- -0.00002 0.00003 0.00008 0.00018 0.00029 Eigenvalues --- 0.00065 0.00083 0.00639 0.00725 0.00811 Eigenvalues --- 0.00999 0.01049 0.01174 0.01238 0.01491 Eigenvalues --- 0.02110 0.02421 0.02686 0.02837 0.03366 Eigenvalues --- 0.03912 0.04511 0.04795 0.05280 0.05474 Eigenvalues --- 0.06447 0.07626 0.08713 0.18916 0.23197 Eigenvalues --- 0.24408 0.25818 0.30426 0.30838 0.31702 Eigenvalues --- 0.32223 0.34756 0.35414 0.44827 0.50557 Eigenvalues --- 0.60780 0.77507 Use linear search instead of GDIIS. RFO step: Lambda=-1.08628877D-04 EMin=-1.90907801D-05 Quintic linear search produced a step of 0.81299. Iteration 1 RMS(Cart)= 0.05311684 RMS(Int)= 0.01332290 Iteration 2 RMS(Cart)= 0.00823978 RMS(Int)= 0.00292071 Iteration 3 RMS(Cart)= 0.00003867 RMS(Int)= 0.00292025 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00292025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52278 -0.00013 -0.00108 0.00081 0.00082 2.52360 R2 2.74086 0.00013 0.00079 -0.00123 -0.00017 2.74069 R3 2.08808 -0.00006 0.00006 0.00005 0.00011 2.08820 R4 8.21833 -0.00011 0.12876 0.13049 0.25537 8.47370 R5 6.70084 -0.00005 0.12170 0.19053 0.31044 7.01128 R6 6.81237 0.00001 0.10922 0.10627 0.21407 7.02644 R7 7.49358 -0.00002 0.08140 0.06248 0.14314 7.63672 R8 2.07453 -0.00011 0.00011 -0.00044 0.00202 2.07655 R9 5.35348 0.00007 0.09244 0.15113 0.24448 5.59796 R10 2.07858 -0.00054 0.00112 -0.00337 0.01035 2.08893 R11 2.52274 -0.00020 0.00092 -0.00127 0.00348 2.52622 R12 6.87950 0.00001 0.08446 0.01602 0.10010 6.97961 R13 8.31762 0.00002 0.10325 -0.00281 0.09946 8.41708 R14 2.07440 -0.00003 -0.00010 0.00008 0.00075 2.07515 R15 6.07485 0.00008 0.11264 0.06918 0.18454 6.25939 R16 2.08127 -0.00040 -0.00441 0.00261 0.00607 2.08734 R17 2.08800 -0.00004 0.00009 0.00008 0.00017 2.08818 R18 8.79306 -0.00011 0.12700 0.08420 0.20821 9.00127 R19 8.07534 -0.00003 0.16216 0.14521 0.30472 8.38006 R20 2.07564 -0.00003 -0.00078 0.00058 0.00068 2.07632 R21 2.50602 0.00010 -0.00149 0.00158 -0.00052 2.50549 R22 7.79826 -0.00007 0.13811 0.15276 0.28693 8.08520 R23 2.07752 -0.00004 -0.00546 0.00499 -0.00131 2.07621 R24 5.27352 0.00028 0.02623 -0.01026 0.02521 5.29872 R25 2.07539 -0.00001 -0.00328 0.00336 -0.00091 2.07448 R26 7.59885 -0.00005 0.04508 -0.03866 0.00536 7.60421 R27 2.07605 0.00008 0.00105 -0.00100 -0.00114 2.07491 R28 4.97397 0.00036 0.06789 -0.00355 0.07094 5.04491 A1 2.18439 0.00003 -0.00016 0.00279 -0.00355 2.18084 A2 2.09878 -0.00004 0.00000 -0.00260 0.00646 2.10524 A3 1.99998 0.00001 0.00015 -0.00019 -0.00290 1.99708 A4 1.48791 -0.00001 -0.01635 -0.02265 -0.03915 1.44876 A5 1.60987 -0.00002 -0.02314 -0.02468 -0.04757 1.56229 A6 2.54842 0.00001 0.03869 0.05730 0.09624 2.64466 A7 2.35694 0.00000 0.04395 0.05175 0.09664 2.45358 A8 2.28284 -0.00002 0.00829 0.00889 0.01344 2.29628 A9 2.12832 0.00007 -0.00128 0.00175 -0.00465 2.12367 A10 2.14587 -0.00006 -0.00046 0.00092 -0.00015 2.14571 A11 1.74627 -0.00002 0.02022 0.03120 0.04916 1.79543 A12 0.43973 0.00000 -0.00586 0.00369 -0.00205 0.43768 A13 0.51987 -0.00003 -0.04893 -0.07982 -0.12437 0.39550 A14 1.83358 0.00001 0.02705 0.02887 0.05395 1.88753 A15 2.00899 -0.00001 0.00173 -0.00268 0.00481 2.01379 A16 0.87148 -0.00005 -0.05670 -0.07131 -0.12624 0.74524 A17 2.49281 0.00002 0.02092 0.04162 0.05990 2.55271 A18 2.12757 0.00002 0.00195 -0.00207 -0.00456 2.12301 A19 2.14788 -0.00008 -0.00317 0.00408 0.00843 2.15630 A20 1.64656 -0.00003 -0.01523 -0.02709 -0.04182 1.60474 A21 0.37912 0.00001 -0.00547 0.00708 0.00156 0.38069 A22 0.38637 0.00005 -0.00019 0.00480 0.01555 0.40193 A23 1.60247 -0.00004 -0.01836 -0.03008 -0.04807 1.55439 A24 2.00771 0.00006 0.00119 -0.00196 -0.00388 2.00382 A25 0.64469 0.00001 -0.02204 -0.01785 -0.03402 0.61067 A26 2.18460 0.00001 0.00292 -0.00014 -0.00034 2.18426 A27 1.99949 0.00003 -0.00279 0.00293 -0.00117 1.99832 A28 1.61012 0.00001 0.01517 0.02436 0.03965 1.64976 A29 1.76452 0.00002 0.01259 0.02234 0.03506 1.79958 A30 2.09906 -0.00004 -0.00012 -0.00279 0.00153 2.10059 A31 2.62244 -0.00004 0.00182 -0.00722 -0.01108 2.61136 A32 2.40398 -0.00005 0.00764 -0.00025 0.00393 2.40791 A33 2.03823 -0.00002 -0.02117 -0.03240 -0.05369 1.98455 A34 1.88944 0.00000 0.01766 0.00764 0.02598 1.91542 A35 0.50548 -0.00001 -0.00898 -0.00856 -0.01687 0.48861 A36 0.42517 -0.00009 -0.02103 -0.02645 -0.04580 0.37937 A37 2.14505 0.00000 0.01780 0.00596 0.02337 2.16842 A38 2.14173 0.00001 0.00595 -0.00560 -0.00051 2.14121 A39 1.59439 -0.00001 -0.00812 -0.01441 -0.02316 1.57123 A40 1.99993 0.00002 0.00096 -0.00089 0.00087 2.00080 A41 1.63111 0.00005 -0.00716 -0.01769 -0.02152 1.60959 A42 2.39178 -0.00001 0.01078 -0.00070 0.01069 2.40248 A43 2.14153 -0.00003 -0.00690 0.00649 -0.00036 2.14117 A44 2.10935 0.00001 0.02944 0.01661 0.04244 2.15179 A45 0.61871 0.00004 -0.00316 0.03056 0.02815 0.64686 A46 0.38137 -0.00008 -0.02154 -0.03172 -0.05112 0.33025 A47 0.90866 -0.00007 -0.02658 0.00590 -0.02016 0.88849 A48 1.47857 -0.00001 -0.02302 -0.01163 -0.03640 1.44217 A49 1.28854 0.00000 -0.01714 -0.00708 -0.02496 1.26359 A50 2.41835 -0.00002 0.00479 -0.03424 -0.02908 2.38927 A51 0.47464 -0.00002 -0.00771 -0.00633 -0.01453 0.46010 A52 0.20544 -0.00008 -0.02938 -0.03597 -0.06345 0.14199 A53 2.14288 -0.00002 -0.00191 0.00146 -0.00037 2.14251 A54 1.74693 -0.00001 -0.02370 -0.00804 -0.03374 1.71319 A55 2.13994 0.00005 0.00290 -0.00237 -0.00028 2.13966 A56 1.37286 -0.00002 -0.02832 -0.01838 -0.04776 1.32510 A57 2.03240 0.00001 0.01736 -0.01264 0.00567 2.03807 A58 2.00037 -0.00003 -0.00098 0.00091 0.00065 2.00101 A59 2.21486 0.00006 0.03310 0.00045 0.03287 2.24773 A60 0.88227 0.00004 0.01491 0.02349 0.03964 0.92192 A61 0.38022 -0.00001 -0.00008 0.00771 0.00934 0.38956 A62 1.17165 0.00000 0.00574 0.01863 0.02623 1.19788 D1 -0.63272 0.00006 0.06495 0.10495 0.16807 -0.46465 D2 3.13569 -0.00001 0.00031 -0.00071 -0.00102 3.13467 D3 -0.00060 -0.00002 0.00005 -0.00089 -0.00185 -0.00245 D4 2.51891 0.00005 0.06532 0.10479 0.16715 2.68605 D5 0.00413 -0.00002 0.00067 -0.00088 -0.00194 0.00219 D6 -3.13216 -0.00003 0.00042 -0.00105 -0.00278 -3.13493 D7 0.33220 0.00001 -0.00720 -0.02079 -0.03052 0.30169 D8 -2.81888 -0.00002 -0.00590 -0.02091 -0.02705 -2.84592 D9 0.55414 -0.00002 -0.03461 -0.06251 -0.09725 0.45689 D10 0.72826 -0.00001 -0.03518 -0.06109 -0.09666 0.63159 D11 -2.81892 0.00002 -0.00755 -0.02065 -0.02959 -2.84852 D12 0.31318 -0.00001 -0.00625 -0.02077 -0.02612 0.28706 D13 -2.59698 -0.00001 -0.03496 -0.06237 -0.09633 -2.69331 D14 -2.42287 0.00000 -0.03553 -0.06095 -0.09574 -2.51861 D15 -0.17855 0.00003 0.02901 0.03465 0.06128 -0.11727 D16 2.95355 0.00000 0.03031 0.03453 0.06475 3.01830 D17 0.04339 0.00000 0.00160 -0.00706 -0.00545 0.03794 D18 0.21750 0.00001 0.00103 -0.00564 -0.00487 0.21264 D19 -0.32632 0.00002 0.03038 0.02585 0.05443 -0.27189 D20 2.80579 -0.00001 0.03168 0.02573 0.05790 2.86369 D21 -0.10437 -0.00001 0.00296 -0.01587 -0.01231 -0.11668 D22 0.06974 0.00000 0.00239 -0.01445 -0.01172 0.05802 D23 2.34387 0.00000 -0.00228 -0.01484 -0.01649 2.32738 D24 -0.16083 0.00000 -0.00907 0.02469 0.01601 -0.14482 D25 2.88440 0.00001 0.01771 0.02722 0.04363 2.92803 D26 2.02969 0.00014 0.04693 0.08145 0.13630 2.16600 D27 -1.69498 0.00001 0.00897 0.00503 0.01451 -1.68047 D28 2.08350 0.00001 0.00217 0.04456 0.04701 2.13051 D29 -1.15445 0.00001 0.02896 0.04709 0.07463 -1.07982 D30 -2.00915 0.00015 0.05818 0.10131 0.16730 -1.84185 D31 -1.90848 0.00001 0.01436 0.04637 0.06204 -1.84643 D32 0.24989 -0.00007 -0.04853 -0.08923 -0.14413 0.10576 D33 -2.88171 -0.00004 -0.04988 -0.08913 -0.14778 -3.02949 D34 3.13952 0.00002 -0.00036 0.00073 0.00051 3.14003 D35 0.00792 0.00005 -0.00171 0.00083 -0.00314 0.00478 D36 0.00738 0.00005 0.00442 -0.00674 0.00207 0.00945 D37 -3.12422 0.00008 0.00307 -0.00664 -0.00158 -3.12580 D38 -0.14814 0.00000 -0.00830 0.02198 0.01417 -0.13397 D39 -2.26960 0.00004 0.01266 0.04002 0.05074 -2.21886 D40 -3.01909 -0.00001 -0.01437 -0.02077 -0.03445 -3.05354 D41 -2.11739 -0.00008 -0.01345 0.00010 -0.01655 -2.13394 D42 -2.85577 -0.00003 -0.06305 -0.06630 -0.12677 -2.98255 D43 1.30596 0.00000 -0.04209 -0.04826 -0.09020 1.21576 D44 0.55647 -0.00004 -0.06911 -0.10904 -0.17539 0.38108 D45 1.45816 -0.00012 -0.06820 -0.08818 -0.15749 1.30067 D46 -1.64369 -0.00003 -0.01389 -0.01025 -0.02435 -1.66804 D47 0.14708 -0.00002 -0.00576 -0.02601 -0.03067 0.11642 D48 0.05182 0.00000 0.00238 -0.00840 -0.00604 0.04577 D49 2.45813 -0.00002 -0.00355 -0.05435 -0.05675 2.40138 D50 0.17625 -0.00001 -0.00287 -0.02939 -0.03153 0.14472 D51 -0.68394 -0.00003 -0.00424 -0.05345 -0.05681 -0.74075 D52 0.24478 -0.00008 -0.02446 -0.04321 -0.06595 0.17883 D53 0.01742 0.00000 0.00981 -0.01302 -0.00315 0.01427 D54 -0.07785 0.00002 0.01795 0.00458 0.02147 -0.05638 D55 2.32846 -0.00001 0.01201 -0.04137 -0.02924 2.29922 D56 0.04658 0.00001 0.01269 -0.01641 -0.00402 0.04256 D57 -0.81361 -0.00002 0.01132 -0.04046 -0.02930 -0.84291 D58 0.11511 -0.00006 -0.00889 -0.03022 -0.03844 0.07668 D59 -2.31170 0.00000 -0.00114 0.02783 0.02751 -2.28418 D60 -2.40696 0.00002 0.00701 0.04543 0.05214 -2.35483 D61 -0.00065 -0.00001 0.00107 -0.00052 0.00143 0.00078 D62 -2.28254 0.00001 0.00175 0.02444 0.02665 -2.25588 D63 3.14046 -0.00002 0.00038 0.00039 0.00137 -3.14135 D64 -2.21400 -0.00006 -0.01984 0.01063 -0.00777 -2.22177 D65 0.07867 -0.00001 0.01363 -0.02310 -0.01013 0.06854 D66 -0.01659 0.00000 0.02178 -0.00550 0.01449 -0.00210 D67 2.38972 -0.00002 0.01584 -0.05144 -0.03622 2.35350 D68 0.10783 -0.00001 0.01652 -0.02648 -0.01099 0.09684 D69 -0.75236 -0.00003 0.01515 -0.05054 -0.03627 -0.78863 D70 0.17637 -0.00008 -0.00506 -0.04030 -0.04541 0.13095 D71 0.82956 0.00002 0.00119 0.02810 0.02936 0.85892 D72 0.73430 0.00004 0.00933 0.04570 0.05398 0.78828 D73 3.14061 0.00001 0.00339 -0.00025 0.00327 -3.13931 D74 0.85872 0.00003 0.00408 0.02471 0.02850 0.88722 D75 -0.00147 0.00000 0.00270 0.00066 0.00321 0.00175 D76 0.92726 -0.00005 -0.01751 0.01090 -0.00592 0.92133 D77 -0.25478 0.00011 0.02330 0.01181 0.03791 -0.21687 D78 -0.35004 0.00013 0.03144 0.02942 0.06253 -0.28751 D79 2.05627 0.00010 0.02551 -0.01653 0.01182 2.06809 D80 -0.22562 0.00011 0.02619 0.00843 0.03705 -0.18857 D81 -1.08581 0.00009 0.02482 -0.01563 0.01177 -1.07404 D82 -0.15708 0.00004 0.00460 -0.00539 0.00263 -0.15446 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.266295 0.001800 NO RMS Displacement 0.058804 0.001200 NO Predicted change in Energy=-1.072533D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.034609 0.782620 -0.214109 2 6 0 1.101254 1.620918 0.243587 3 6 0 0.847082 -1.367244 0.087024 4 6 0 1.961274 -0.663866 -0.138630 5 1 0 2.955159 1.169371 -0.687496 6 1 0 2.926241 -1.180137 -0.291479 7 6 0 -2.431014 0.475602 0.052367 8 1 0 -2.879051 1.169463 0.776973 9 6 0 -2.799282 -0.794359 -0.044860 10 1 0 -3.576543 -1.237763 0.591026 11 1 0 0.857526 -2.464428 0.131216 12 1 0 1.215432 2.710911 0.163716 13 1 0 -2.350387 -1.486554 -0.769399 14 1 0 -1.654392 0.918610 -0.586150 15 1 0 0.169664 1.276362 0.728732 16 1 0 -0.146447 -0.906952 0.232311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335434 0.000000 3 C 2.474433 3.003037 0.000000 4 C 1.450309 2.471025 1.336818 0.000000 5 H 1.105026 2.123152 3.387962 2.156344 0.000000 6 H 2.157175 3.385673 2.121597 1.105016 2.382824 7 C 4.484090 3.718229 3.760744 4.541702 5.480837 8 H 5.027519 4.041180 4.560151 5.256250 6.015203 9 C 5.087437 4.596841 3.693449 4.763267 6.114148 10 H 6.017908 5.493137 4.454126 5.615084 7.077573 11 H 3.471036 4.094152 1.098123 2.129107 4.274909 12 H 2.128876 1.098864 4.095475 3.469411 2.475390 13 H 4.968470 4.753562 3.312326 4.434535 5.933756 14 H 3.710207 2.962311 3.454803 3.972095 4.617479 15 H 2.147267 1.105416 2.803452 2.779689 3.126681 16 H 2.794808 2.819045 1.104571 2.153874 3.844102 6 7 8 9 10 6 H 0.000000 7 C 5.617818 0.000000 8 H 6.353237 1.098743 0.000000 9 C 5.743802 1.325849 2.130345 0.000000 10 H 6.562647 2.130260 2.513127 1.097766 0.000000 11 H 2.471367 4.411857 5.252064 4.023976 4.623538 12 H 4.274848 4.278502 4.417798 5.333701 6.223957 13 H 5.307081 2.128815 3.118522 1.097997 1.848272 14 H 5.047154 1.098682 1.849547 2.130266 3.119351 15 H 3.830657 2.803963 3.050969 3.701483 4.513740 16 H 3.128961 2.676393 3.474950 2.669651 3.464631 11 12 13 14 15 11 H 0.000000 12 H 5.187802 0.000000 13 H 3.472471 5.586098 0.000000 14 H 4.274259 3.465622 2.510538 0.000000 15 H 3.850155 1.863010 4.028493 2.276857 0.000000 16 H 1.855779 3.866310 2.489320 2.505285 2.261243 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 -2.082610 -0.510573 -0.185194 2 6 0 -1.247503 -1.483381 0.188472 3 6 0 -0.627096 1.454871 0.190738 4 6 0 -1.826879 0.908689 -0.031276 5 1 0 -3.058509 -0.751888 -0.643965 6 1 0 -2.724088 1.547911 -0.117718 7 6 0 2.392496 -0.771242 -0.073235 8 1 0 2.772649 -1.557526 0.593455 9 6 0 2.913297 0.447393 -0.112865 10 1 0 3.759221 0.752581 0.516710 11 1 0 -0.499046 2.540314 0.296991 12 1 0 -1.499350 -2.544228 0.051805 13 1 0 2.532087 1.232128 -0.779549 14 1 0 1.547173 -1.075957 -0.705437 15 1 0 -0.265560 -1.285932 0.656175 16 1 0 0.305194 0.868049 0.271692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9171279 1.4835391 1.1619733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8209094484 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.743431157926E-01 A.U. after 12 cycles Convg = 0.3041D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.15D-01 Max=3.50D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.28D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.39D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.38D-04 Max=3.52D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.03D-05 Max=4.97D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.32D-06 Max=4.92D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.04D-06 Max=5.15D-06 LinEq1: Iter= 7 NonCon= 4 RMS=9.44D-08 Max=4.61D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.31D-08 Max=6.18D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.61D-09 Max=9.09D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001109437 -0.000591725 0.000443176 2 6 -0.001730967 -0.000199413 0.000896100 3 6 0.000495415 0.001117943 -0.000524812 4 6 -0.002814342 -0.000897313 0.000728238 5 1 -0.000429127 0.000641482 0.000329050 6 1 -0.000439308 -0.000344492 0.000096257 7 6 -0.000253990 0.000530556 0.000532199 8 1 0.000145897 -0.000096536 -0.000219219 9 6 -0.000079663 -0.000050575 0.000021025 10 1 -0.000247810 -0.000174823 0.000225458 11 1 -0.000146981 0.000233927 0.000107921 12 1 -0.000745182 -0.000915728 0.000384511 13 1 0.000102867 -0.000368986 -0.000306346 14 1 0.000194821 0.000172411 -0.000165311 15 1 0.003918864 0.001704965 -0.002041230 16 1 0.003138944 -0.000761694 -0.000507017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003918864 RMS 0.001056867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002720445 RMS 0.000394459 Search for a local minimum. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -5.63D-05 DEPred=-1.07D-04 R= 5.25D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 2.9919D+00 3.0022D+00 Trust test= 5.25D-01 RLast= 1.00D+00 DXMaxT set to 2.99D+00 ITU= 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00003 0.00006 0.00010 0.00020 0.00035 Eigenvalues --- 0.00075 0.00100 0.00586 0.00714 0.00774 Eigenvalues --- 0.01001 0.01011 0.01191 0.01208 0.01511 Eigenvalues --- 0.02083 0.02509 0.02733 0.02821 0.03340 Eigenvalues --- 0.04050 0.04404 0.04861 0.05233 0.05576 Eigenvalues --- 0.06479 0.07570 0.08642 0.18082 0.21562 Eigenvalues --- 0.24916 0.25616 0.30102 0.31154 0.32016 Eigenvalues --- 0.32446 0.34738 0.35390 0.43241 0.49293 Eigenvalues --- 0.60813 0.77571 RFO step: Lambda=-1.74329235D-04 EMin=-2.78210182D-05 Quintic linear search produced a step of -0.26475. Iteration 1 RMS(Cart)= 0.00829546 RMS(Int)= 0.00065983 Iteration 2 RMS(Cart)= 0.00011503 RMS(Int)= 0.00063573 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00063573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52360 -0.00049 -0.00022 -0.00087 -0.00120 2.52241 R2 2.74069 0.00058 0.00005 -0.00034 -0.00035 2.74033 R3 2.08820 -0.00027 -0.00003 0.00002 -0.00001 2.08819 R4 8.47370 -0.00074 -0.06761 0.08009 0.01324 8.48695 R5 7.01128 -0.00044 -0.08219 0.10057 0.01879 7.03006 R6 7.02644 -0.00017 -0.05667 0.07899 0.02258 7.04902 R7 7.63672 -0.00023 -0.03790 0.03668 -0.00110 7.63562 R8 2.07655 -0.00056 -0.00054 -0.00183 -0.00289 2.07366 R9 5.59796 0.00007 -0.06473 0.09305 0.02826 5.62622 R10 2.08893 -0.00272 -0.00274 -0.00996 -0.01545 2.07349 R11 2.52622 -0.00164 -0.00092 -0.00288 -0.00486 2.52136 R12 6.97961 0.00008 -0.02650 0.06599 0.03950 7.01911 R13 8.41708 0.00019 -0.02633 0.06536 0.03923 8.45631 R14 2.07515 -0.00013 -0.00020 -0.00055 -0.00085 2.07430 R15 6.25939 0.00043 -0.04886 0.10690 0.05750 6.31689 R16 2.08734 -0.00158 -0.00161 -0.00650 -0.00931 2.07803 R17 2.08818 -0.00024 -0.00005 0.00008 0.00003 2.08821 R18 9.00127 -0.00107 -0.05512 0.08866 0.03416 9.03543 R19 8.38006 -0.00069 -0.08067 0.13953 0.05937 8.43942 R20 2.07632 -0.00018 -0.00018 -0.00069 -0.00105 2.07527 R21 2.50549 0.00060 0.00014 0.00042 0.00073 2.50622 R22 8.08520 -0.00063 -0.07597 0.09788 0.02279 8.10798 R23 2.07621 0.00007 0.00035 0.00054 0.00114 2.07734 R24 5.29872 0.00170 -0.00667 0.03681 0.02824 5.32696 R25 2.07448 0.00017 0.00024 0.00075 0.00126 2.07574 R26 7.60421 -0.00017 -0.00142 0.03806 0.03667 7.64088 R27 2.07491 0.00034 0.00030 0.00087 0.00137 2.07629 R28 5.04491 0.00160 -0.01878 0.06502 0.04501 5.08992 A1 2.18084 0.00009 0.00094 0.00514 0.00743 2.18827 A2 2.10524 -0.00019 -0.00171 -0.00730 -0.01102 2.09421 A3 1.99708 0.00010 0.00077 0.00216 0.00358 2.00066 A4 1.44876 -0.00009 0.01037 -0.01030 0.00012 1.44888 A5 1.56229 -0.00006 0.01260 -0.01394 -0.00134 1.56095 A6 2.64466 -0.00003 -0.02548 0.02798 0.00240 2.64706 A7 2.45358 -0.00010 -0.02559 0.02803 0.00220 2.45578 A8 2.29628 -0.00015 -0.00356 -0.00217 -0.00500 2.29128 A9 2.12367 0.00030 0.00123 0.00402 0.00635 2.13002 A10 2.14571 -0.00030 0.00004 0.00033 0.00061 2.14632 A11 1.79543 -0.00009 -0.01302 0.01438 0.00192 1.79735 A12 0.43768 0.00002 0.00054 0.00145 0.00199 0.43967 A13 0.39550 -0.00006 0.03293 -0.04101 -0.00937 0.38613 A14 1.88753 -0.00008 -0.01428 0.01706 0.00318 1.89071 A15 2.01379 0.00000 -0.00127 -0.00435 -0.00696 2.00683 A16 0.74524 -0.00010 0.03342 -0.03759 -0.00454 0.74070 A17 2.55271 0.00017 -0.01586 0.01046 -0.00466 2.54805 A18 2.12301 -0.00005 0.00121 0.00319 0.00511 2.12812 A19 2.15630 -0.00010 -0.00223 -0.00494 -0.00882 2.14748 A20 1.60474 -0.00010 0.01107 -0.00999 0.00090 1.60564 A21 0.38069 0.00004 -0.00041 -0.00005 -0.00040 0.38029 A22 0.40193 0.00023 -0.00412 0.00746 0.00161 0.40353 A23 1.55439 -0.00018 0.01273 -0.01258 -0.00002 1.55438 A24 2.00382 0.00015 0.00103 0.00178 0.00374 2.00757 A25 0.61067 0.00014 0.00901 -0.01375 -0.00562 0.60505 A26 2.18426 0.00006 0.00009 0.00333 0.00382 2.18808 A27 1.99832 0.00014 0.00031 0.00090 0.00141 1.99974 A28 1.64976 0.00010 -0.01050 0.00992 -0.00063 1.64913 A29 1.79958 0.00017 -0.00928 0.00822 -0.00113 1.79844 A30 2.10059 -0.00021 -0.00041 -0.00424 -0.00526 2.09534 A31 2.61136 -0.00024 0.00293 -0.00222 0.00194 2.61330 A32 2.40791 -0.00031 -0.00104 0.00406 0.00383 2.41174 A33 1.98455 -0.00002 0.01421 -0.02720 -0.01293 1.97162 A34 1.91542 -0.00009 -0.00688 0.01558 0.00857 1.92399 A35 0.48861 -0.00003 0.00447 -0.00489 -0.00054 0.48807 A36 0.37937 -0.00033 0.01213 -0.01359 -0.00177 0.37760 A37 2.16842 -0.00010 -0.00619 0.01553 0.00939 2.17782 A38 2.14121 0.00005 0.00014 0.00075 0.00107 2.14228 A39 1.57123 0.00000 0.00613 -0.01654 -0.01025 1.56098 A40 2.00080 -0.00001 -0.00023 -0.00046 -0.00091 1.99989 A41 1.60959 0.00028 0.00570 -0.01725 -0.01231 1.59728 A42 2.40248 -0.00013 -0.00283 0.01119 0.00820 2.41068 A43 2.14117 -0.00003 0.00010 -0.00029 -0.00015 2.14101 A44 2.15179 -0.00009 -0.01124 0.02363 0.01312 2.16491 A45 0.64686 0.00017 -0.00745 0.01341 0.00582 0.65268 A46 0.33025 -0.00028 0.01353 -0.01918 -0.00614 0.32410 A47 0.88849 -0.00020 0.00534 -0.00539 -0.00005 0.88844 A48 1.44217 -0.00004 0.00964 -0.01745 -0.00749 1.43468 A49 1.26359 0.00009 0.00661 -0.01474 -0.00798 1.25561 A50 2.38927 -0.00015 0.00770 -0.01217 -0.00461 2.38466 A51 0.46010 -0.00014 0.00385 -0.00574 -0.00182 0.45828 A52 0.14199 -0.00024 0.01680 -0.02473 -0.00820 0.13379 A53 2.14251 -0.00005 0.00010 -0.00029 -0.00030 2.14221 A54 1.71319 -0.00004 0.00893 -0.01826 -0.00893 1.70426 A55 2.13966 0.00026 0.00007 0.00072 0.00094 2.14060 A56 1.32510 0.00000 0.01264 -0.01978 -0.00707 1.31803 A57 2.03807 0.00001 -0.00150 0.00354 0.00189 2.03995 A58 2.00101 -0.00021 -0.00017 -0.00043 -0.00063 2.00038 A59 2.24773 0.00009 -0.00870 0.01179 0.00322 2.25095 A60 0.92192 0.00016 -0.01050 0.02081 0.01006 0.93198 A61 0.38956 -0.00005 -0.00247 0.00026 -0.00229 0.38727 A62 1.19788 0.00009 -0.00694 0.01272 0.00563 1.20351 D1 -0.46465 0.00014 -0.04450 0.05693 0.01292 -0.45173 D2 3.13467 -0.00003 0.00027 0.00097 0.00141 3.13608 D3 -0.00245 -0.00010 0.00049 0.00143 0.00209 -0.00036 D4 2.68605 0.00007 -0.04425 0.05793 0.01436 2.70041 D5 0.00219 -0.00010 0.00051 0.00197 0.00284 0.00503 D6 -3.13493 -0.00017 0.00073 0.00243 0.00353 -3.13140 D7 0.30169 0.00006 0.00808 -0.00103 0.00763 0.30932 D8 -2.84592 -0.00005 0.00716 -0.00236 0.00465 -2.84128 D9 0.45689 -0.00002 0.02575 -0.03060 -0.00494 0.45195 D10 0.63159 0.00002 0.02559 -0.03031 -0.00477 0.62682 D11 -2.84852 0.00012 0.00783 -0.00202 0.00619 -2.84232 D12 0.28706 0.00001 0.00692 -0.00335 0.00321 0.29027 D13 -2.69331 0.00004 0.02550 -0.03159 -0.00638 -2.69969 D14 -2.51861 0.00009 0.02535 -0.03130 -0.00621 -2.52482 D15 -0.11727 0.00008 -0.01622 0.02775 0.01217 -0.10510 D16 3.01830 -0.00003 -0.01714 0.02642 0.00919 3.02749 D17 0.03794 0.00000 0.00144 -0.00182 -0.00040 0.03753 D18 0.21264 0.00005 0.00129 -0.00153 -0.00023 0.21240 D19 -0.27189 0.00002 -0.01441 0.02437 0.01047 -0.26142 D20 2.86369 -0.00009 -0.01533 0.02304 0.00748 2.87117 D21 -0.11668 -0.00006 0.00326 -0.00520 -0.00211 -0.11879 D22 0.05802 -0.00001 0.00310 -0.00491 -0.00194 0.05608 D23 2.32738 0.00001 0.00437 -0.00667 -0.00247 2.32490 D24 -0.14482 0.00006 -0.00424 0.00488 0.00058 -0.14425 D25 2.92803 -0.00003 -0.01155 0.01598 0.00469 2.93272 D26 2.16600 0.00064 -0.03609 0.05836 0.02029 2.18629 D27 -1.68047 0.00002 -0.00384 0.01429 0.01036 -1.67011 D28 2.13051 0.00007 -0.01245 0.02584 0.01341 2.14392 D29 -1.07982 -0.00001 -0.01976 0.03694 0.01752 -1.06230 D30 -1.84185 0.00066 -0.04429 0.07932 0.03312 -1.80873 D31 -1.84643 0.00021 -0.01643 0.01857 0.00187 -1.84456 D32 0.10576 -0.00026 0.03816 -0.07134 -0.03149 0.07427 D33 -3.02949 -0.00015 0.03912 -0.06996 -0.02837 -3.05786 D34 3.14003 0.00008 -0.00013 -0.00017 -0.00032 3.13971 D35 0.00478 0.00019 0.00083 0.00121 0.00279 0.00757 D36 0.00945 0.00006 -0.00055 -0.00393 -0.00555 0.00390 D37 -3.12580 0.00018 0.00042 -0.00255 -0.00243 -3.12823 D38 -0.13397 0.00005 -0.00375 0.00476 0.00091 -0.13306 D39 -2.21886 0.00006 -0.01343 0.02354 0.01068 -2.20818 D40 -3.05354 -0.00005 0.00912 -0.01669 -0.00771 -3.06124 D41 -2.13394 -0.00009 0.00438 -0.04215 -0.03731 -2.17125 D42 -2.98255 -0.00003 0.03356 -0.04889 -0.01609 -2.99863 D43 1.21576 -0.00002 0.02388 -0.03011 -0.00632 1.20944 D44 0.38108 -0.00013 0.04643 -0.07034 -0.02471 0.35637 D45 1.30067 -0.00017 0.04169 -0.09580 -0.05431 1.24636 D46 -1.66804 -0.00006 0.00645 -0.02725 -0.02073 -1.68877 D47 0.11642 -0.00009 0.00812 -0.01233 -0.00447 0.11195 D48 0.04577 0.00000 0.00160 -0.00183 -0.00024 0.04553 D49 2.40138 -0.00014 0.01503 -0.02529 -0.01052 2.39086 D50 0.14472 -0.00008 0.00835 -0.01267 -0.00450 0.14021 D51 -0.74075 -0.00016 0.01504 -0.02517 -0.01026 -0.75102 D52 0.17883 -0.00024 0.01746 -0.02719 -0.00999 0.16884 D53 0.01427 -0.00006 0.00083 -0.00314 -0.00235 0.01192 D54 -0.05638 0.00003 -0.00568 0.00736 0.00187 -0.05451 D55 2.29922 -0.00011 0.00774 -0.01610 -0.00840 2.29082 D56 0.04256 -0.00005 0.00106 -0.00348 -0.00239 0.04017 D57 -0.84291 -0.00013 0.00776 -0.01598 -0.00815 -0.85106 D58 0.07668 -0.00021 0.01018 -0.01800 -0.00788 0.06880 D59 -2.28418 0.00001 -0.00728 0.01240 0.00487 -2.27931 D60 -2.35483 0.00009 -0.01380 0.02289 0.00909 -2.34573 D61 0.00078 -0.00005 -0.00038 -0.00056 -0.00118 -0.00040 D62 -2.25588 0.00002 -0.00706 0.01205 0.00483 -2.25105 D63 -3.14135 -0.00006 -0.00036 -0.00044 -0.00093 3.14090 D64 -2.22177 -0.00015 0.00206 -0.00247 -0.00065 -2.22242 D65 0.06854 -0.00014 0.00268 -0.00476 -0.00197 0.06657 D66 -0.00210 -0.00005 -0.00384 0.00574 0.00225 0.00015 D67 2.35350 -0.00019 0.00959 -0.01772 -0.00802 2.34548 D68 0.09684 -0.00013 0.00291 -0.00510 -0.00201 0.09483 D69 -0.78863 -0.00021 0.00960 -0.01760 -0.00777 -0.79640 D70 0.13095 -0.00029 0.01202 -0.01962 -0.00750 0.12346 D71 0.85892 0.00011 -0.00777 0.01298 0.00510 0.86402 D72 0.78828 0.00019 -0.01429 0.02348 0.00932 0.79760 D73 -3.13931 0.00006 -0.00087 0.00002 -0.00095 -3.14026 D74 0.88722 0.00012 -0.00754 0.01264 0.00506 0.89228 D75 0.00175 0.00004 -0.00085 0.00014 -0.00070 0.00105 D76 0.92133 -0.00004 0.00157 -0.00188 -0.00043 0.92090 D77 -0.21687 0.00041 -0.01004 0.01100 0.00037 -0.21650 D78 -0.28751 0.00049 -0.01655 0.02150 0.00459 -0.28292 D79 2.06809 0.00036 -0.00313 -0.00196 -0.00568 2.06241 D80 -0.18857 0.00042 -0.00981 0.01066 0.00033 -0.18824 D81 -1.07404 0.00034 -0.00311 -0.00183 -0.00543 -1.07947 D82 -0.15446 0.00026 -0.00070 -0.00386 -0.00516 -0.15962 Item Value Threshold Converged? Maximum Force 0.002720 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.050272 0.001800 NO RMS Displacement 0.008328 0.001200 NO Predicted change in Energy=-8.400694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.036978 0.782429 -0.208405 2 6 0 1.106104 1.626980 0.240930 3 6 0 0.853776 -1.371921 0.077437 4 6 0 1.964898 -0.663950 -0.133269 5 1 0 2.959011 1.173953 -0.674924 6 1 0 2.931382 -1.180310 -0.276029 7 6 0 -2.435633 0.471355 0.054170 8 1 0 -2.871521 1.167606 0.783041 9 6 0 -2.813744 -0.796198 -0.041936 10 1 0 -3.588248 -1.235487 0.601277 11 1 0 0.863882 -2.468635 0.122160 12 1 0 1.219763 2.715409 0.160025 13 1 0 -2.376990 -1.491275 -0.772216 14 1 0 -1.661243 0.910148 -0.590969 15 1 0 0.177520 1.292363 0.720204 16 1 0 -0.134811 -0.909914 0.213334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334801 0.000000 3 C 2.474449 3.013936 0.000000 4 C 1.450122 2.475058 1.334246 0.000000 5 H 1.105022 2.115960 3.388146 2.158595 0.000000 6 H 2.157979 3.388179 2.116152 1.105034 2.387976 7 C 4.491098 3.730180 3.770732 4.548485 5.488843 8 H 5.022419 4.040595 4.563432 5.252158 6.010058 9 C 5.103850 4.617035 3.714353 4.781344 6.132444 10 H 6.030816 5.510037 4.474886 5.630599 7.092298 11 H 3.472009 4.104490 1.097672 2.129406 4.277073 12 H 2.130726 1.097334 4.104514 3.472940 2.469455 13 H 4.997072 4.783505 3.342755 4.465950 5.965384 14 H 3.720149 2.977266 3.461204 3.979469 4.628540 15 H 2.140077 1.097242 2.822921 2.783935 3.114015 16 H 2.785419 2.824263 1.099647 2.142291 3.834480 6 7 8 9 10 6 H 0.000000 7 C 5.625111 0.000000 8 H 6.348859 1.098188 0.000000 9 C 5.762709 1.326234 2.130833 0.000000 10 H 6.578623 2.131000 2.514277 1.098432 0.000000 11 H 2.468378 4.419838 5.254736 4.043379 4.644531 12 H 4.277430 4.290560 4.418422 5.351762 6.238691 13 H 5.340573 2.130321 3.119780 1.098724 1.849069 14 H 5.055829 1.099283 1.849043 2.131036 3.120665 15 H 3.832798 2.818905 3.052239 3.727011 4.537090 16 H 3.116749 2.688312 3.482849 2.693470 3.490376 11 12 13 14 15 11 H 0.000000 12 H 5.196384 0.000000 13 H 3.501199 5.612655 0.000000 14 H 4.277965 3.481832 2.512365 0.000000 15 H 3.869607 1.850711 4.062201 2.290483 0.000000 16 H 1.853459 3.870489 2.517272 2.507893 2.281336 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 -2.085409 -0.508708 -0.181413 2 6 0 -1.254949 -1.488082 0.183083 3 6 0 -0.632360 1.460848 0.182452 4 6 0 -1.829640 0.910217 -0.026210 5 1 0 -3.063167 -0.753565 -0.634302 6 1 0 -2.727363 1.550058 -0.102333 7 6 0 2.396702 -0.770474 -0.071329 8 1 0 2.763524 -1.558936 0.599331 9 6 0 2.928205 0.444020 -0.108833 10 1 0 3.771073 0.743550 0.528669 11 1 0 -0.503012 2.545517 0.290372 12 1 0 -1.507081 -2.546994 0.044238 13 1 0 2.560334 1.231514 -0.780934 14 1 0 1.553952 -1.069408 -0.710729 15 1 0 -0.277467 -1.301183 0.645183 16 1 0 0.293911 0.872525 0.254009 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9028166 1.4747909 1.1552283 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.7272220797 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.742579206395E-01 A.U. after 10 cycles Convg = 0.6640D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.15D-01 Max=3.51D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=2.24D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.38D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.34D-04 Max=3.48D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.94D-05 Max=4.85D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.22D-06 Max=4.47D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.03D-06 Max=5.00D-06 LinEq1: Iter= 7 NonCon= 4 RMS=9.50D-08 Max=4.59D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.33D-08 Max=6.01D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=9.02D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000201463 0.000170474 -0.000070186 2 6 0.000504676 0.000005515 -0.000253501 3 6 -0.000323613 -0.000348359 0.000130534 4 6 0.000743358 0.000350692 -0.000120844 5 1 0.000103550 -0.000110945 -0.000027507 6 1 0.000093209 0.000067785 0.000017883 7 6 0.000073692 -0.000131019 -0.000071233 8 1 -0.000024125 0.000022424 0.000051153 9 6 -0.000021353 0.000060654 0.000074438 10 1 0.000062075 0.000035437 -0.000059196 11 1 -0.000004291 -0.000033724 -0.000011473 12 1 0.000177504 0.000205441 -0.000065768 13 1 -0.000039616 0.000063832 0.000068260 14 1 -0.000063840 -0.000049709 0.000051862 15 1 -0.000943619 -0.000365239 0.000354025 16 1 -0.000539068 0.000056737 -0.000068447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943619 RMS 0.000248345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000610893 RMS 0.000087236 Search for a local minimum. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -8.52D-05 DEPred=-8.40D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 1.79D-01 DXNew= 5.0318D+00 5.3754D-01 Trust test= 1.01D+00 RLast= 1.79D-01 DXMaxT set to 2.99D+00 ITU= 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- -0.00006 0.00000 0.00002 0.00011 0.00015 Eigenvalues --- 0.00042 0.00074 0.00556 0.00712 0.00760 Eigenvalues --- 0.00971 0.01001 0.01170 0.01186 0.01454 Eigenvalues --- 0.02116 0.02515 0.02728 0.02821 0.03323 Eigenvalues --- 0.04057 0.04403 0.04872 0.05222 0.05598 Eigenvalues --- 0.06491 0.07532 0.08598 0.18430 0.22257 Eigenvalues --- 0.24961 0.25617 0.30317 0.31275 0.32185 Eigenvalues --- 0.32481 0.34747 0.35402 0.43603 0.49515 Eigenvalues --- 0.61044 0.77367 Use linear search instead of GDIIS. RFO step: Lambda=-1.19509110D-04 EMin=-5.69003909D-05 Quintic linear search produced a step of -0.12655. Iteration 1 RMS(Cart)= 0.06271459 RMS(Int)= 0.01526472 Iteration 2 RMS(Cart)= 0.01010388 RMS(Int)= 0.00613547 Iteration 3 RMS(Cart)= 0.00018643 RMS(Int)= 0.00612526 Iteration 4 RMS(Cart)= 0.00001136 RMS(Int)= 0.00612525 Iteration 5 RMS(Cart)= 0.00000034 RMS(Int)= 0.00612525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52241 0.00002 0.00015 0.00006 0.00279 2.52519 R2 2.74033 -0.00010 0.00004 -0.00052 0.00020 2.74053 R3 2.08819 0.00006 0.00000 0.00024 0.00024 2.08843 R4 8.48695 0.00016 -0.00168 0.13528 0.12682 8.61376 R5 7.03006 0.00010 -0.00238 0.32561 0.32418 7.35424 R6 7.04902 0.00006 -0.00286 0.05348 0.04862 7.09764 R7 7.63562 0.00006 0.00014 -0.08520 -0.08605 7.54957 R8 2.07366 0.00012 0.00037 0.00019 0.00492 2.07858 R9 5.62622 0.00000 -0.00358 0.21936 0.21704 5.84326 R10 2.07349 0.00061 0.00195 0.00120 0.02854 2.10203 R11 2.52136 0.00044 0.00062 0.00054 -0.00145 2.51991 R12 7.01911 -0.00004 -0.00500 -0.00852 -0.01552 7.00359 R13 8.45631 -0.00007 -0.00496 -0.08725 -0.09360 8.36271 R14 2.07430 0.00003 0.00011 0.00009 0.00267 2.07697 R15 6.31689 -0.00012 -0.00728 0.12593 0.12277 6.43966 R16 2.07803 0.00027 0.00118 0.00023 0.01715 2.09518 R17 2.08821 0.00005 0.00000 0.00022 0.00022 2.08843 R18 9.03543 0.00027 -0.00432 0.07658 0.06803 9.10346 R19 8.43942 0.00020 -0.00751 0.24253 0.23107 8.67049 R20 2.07527 0.00003 0.00013 -0.00002 0.00192 2.07720 R21 2.50622 -0.00013 -0.00009 0.00005 0.00013 2.50635 R22 8.10798 0.00015 -0.00288 0.12983 0.11995 8.22793 R23 2.07734 -0.00002 -0.00014 -0.00035 0.00057 2.07792 R24 5.32696 -0.00042 -0.00357 -0.18576 -0.17068 5.15628 R25 2.07574 -0.00003 -0.00016 -0.00009 -0.00027 2.07546 R26 7.64088 -0.00001 -0.00464 -0.07839 -0.08789 7.55299 R27 2.07629 -0.00006 -0.00017 -0.00009 -0.00412 2.07217 R28 5.08992 -0.00030 -0.00570 -0.03264 -0.03140 5.05852 A1 2.18827 -0.00002 -0.00094 0.00273 -0.00834 2.17992 A2 2.09421 0.00005 0.00140 -0.00137 0.02365 2.11786 A3 2.00066 -0.00003 -0.00045 -0.00134 -0.01527 1.98539 A4 1.44888 0.00002 -0.00002 -0.02991 -0.02915 1.41973 A5 1.56095 0.00001 0.00017 -0.03711 -0.03702 1.52394 A6 2.64706 0.00002 -0.00030 0.12670 0.12511 2.77217 A7 2.45578 0.00004 -0.00028 0.11169 0.11500 2.57078 A8 2.29128 0.00005 0.00063 0.03352 0.02690 2.31819 A9 2.13002 -0.00006 -0.00080 -0.00085 -0.01193 2.11809 A10 2.14632 0.00006 -0.00008 0.00110 0.00355 2.14987 A11 1.79735 0.00001 -0.00024 0.04107 0.03660 1.83395 A12 0.43967 -0.00001 -0.00025 0.02725 0.02472 0.46439 A13 0.38613 -0.00002 0.00119 -0.17935 -0.15381 0.23232 A14 1.89071 0.00002 -0.00040 0.04799 0.04477 1.93549 A15 2.00683 0.00000 0.00088 -0.00023 0.00838 2.01521 A16 0.74070 -0.00002 0.00057 -0.16207 -0.15572 0.58499 A17 2.54805 -0.00004 0.00059 0.04129 0.03775 2.58580 A18 2.12812 0.00003 -0.00065 -0.00089 -0.01018 2.11794 A19 2.14748 -0.00004 0.00112 0.00187 0.00950 2.15698 A20 1.60564 0.00001 -0.00011 -0.03179 -0.03154 1.57410 A21 0.38029 -0.00001 0.00005 0.02112 0.02003 0.40032 A22 0.40353 0.00000 -0.00020 0.01937 0.03754 0.44108 A23 1.55438 0.00003 0.00000 -0.04375 -0.04569 1.50868 A24 2.00757 0.00001 -0.00047 -0.00097 0.00069 2.00826 A25 0.60505 -0.00003 0.00071 -0.03920 -0.01945 0.58560 A26 2.18808 -0.00001 -0.00048 0.00294 -0.00647 2.18161 A27 1.99974 -0.00004 -0.00018 -0.00097 -0.00051 1.99922 A28 1.64913 -0.00002 0.00008 0.03326 0.03180 1.68094 A29 1.79844 -0.00004 0.00014 0.03396 0.03278 1.83123 A30 2.09534 0.00005 0.00067 -0.00196 0.00701 2.10235 A31 2.61330 0.00006 -0.00025 -0.00707 -0.01411 2.59919 A32 2.41174 0.00008 -0.00049 0.00701 0.00179 2.41354 A33 1.97162 -0.00001 0.00164 -0.09646 -0.09489 1.87673 A34 1.92399 0.00004 -0.00108 0.01312 0.01124 1.93522 A35 0.48807 0.00000 0.00007 -0.00811 -0.00818 0.47989 A36 0.37760 0.00005 0.00022 -0.05669 -0.05258 0.32501 A37 2.17782 0.00003 -0.00119 0.00950 0.00715 2.18497 A38 2.14228 -0.00001 -0.00013 0.00051 -0.00495 2.13733 A39 1.56098 -0.00001 0.00130 -0.06572 -0.06437 1.49662 A40 1.99989 0.00000 0.00012 0.00026 0.00399 2.00388 A41 1.59728 -0.00006 0.00156 -0.05090 -0.04392 1.55335 A42 2.41068 0.00004 -0.00104 0.00459 0.00241 2.41309 A43 2.14101 0.00001 0.00002 -0.00078 0.00096 2.14197 A44 2.16491 0.00003 -0.00166 0.02167 0.01682 2.18174 A45 0.65268 -0.00003 -0.00074 0.10456 0.10290 0.75559 A46 0.32410 0.00005 0.00078 -0.06049 -0.05468 0.26942 A47 0.88844 0.00003 0.00001 0.04260 0.04083 0.92926 A48 1.43468 0.00000 0.00095 -0.01211 -0.01610 1.41858 A49 1.25561 -0.00003 0.00101 -0.01025 -0.00939 1.24622 A50 2.38466 0.00003 0.00058 -0.09544 -0.09421 2.29045 A51 0.45828 0.00004 0.00023 -0.00671 -0.00803 0.45026 A52 0.13379 0.00003 0.00104 -0.06858 -0.06473 0.06906 A53 2.14221 0.00002 0.00004 0.00019 -0.00124 2.14097 A54 1.70426 0.00001 0.00113 -0.00598 -0.00970 1.69456 A55 2.14060 -0.00006 -0.00012 -0.00018 -0.00259 2.13801 A56 1.31803 -0.00002 0.00089 -0.01861 -0.02781 1.29023 A57 2.03995 -0.00001 -0.00024 -0.04440 -0.04131 1.99864 A58 2.00038 0.00005 0.00008 -0.00001 0.00383 2.00421 A59 2.25095 0.00001 -0.00041 -0.02794 -0.02823 2.22272 A60 0.93198 -0.00003 -0.00127 0.05652 0.05634 0.98832 A61 0.38727 0.00002 0.00029 0.01102 0.01728 0.40455 A62 1.20351 -0.00003 -0.00071 0.04346 0.05144 1.25495 D1 -0.45173 0.00000 -0.00164 0.25186 0.24489 -0.20684 D2 3.13608 -0.00001 -0.00018 -0.00101 -0.00128 3.13480 D3 -0.00036 0.00000 -0.00026 -0.00387 -0.00245 -0.00281 D4 2.70041 0.00001 -0.00182 0.24981 0.23947 2.93988 D5 0.00503 0.00000 -0.00036 -0.00305 -0.00670 -0.00167 D6 -3.13140 0.00001 -0.00045 -0.00592 -0.00787 -3.13928 D7 0.30932 -0.00002 -0.00097 -0.07788 -0.08117 0.22815 D8 -2.84128 0.00000 -0.00059 -0.07669 -0.07449 -2.91576 D9 0.45195 -0.00001 0.00063 -0.16503 -0.16007 0.29188 D10 0.62682 -0.00002 0.00060 -0.16279 -0.15951 0.46731 D11 -2.84232 -0.00003 -0.00078 -0.07593 -0.07590 -2.91823 D12 0.29027 -0.00001 -0.00041 -0.07474 -0.06922 0.22105 D13 -2.69969 -0.00002 0.00081 -0.16308 -0.15480 -2.85449 D14 -2.52482 -0.00003 0.00079 -0.16084 -0.15425 -2.67907 D15 -0.10510 0.00000 -0.00154 0.06616 0.05781 -0.04729 D16 3.02749 0.00001 -0.00116 0.06735 0.06449 3.09198 D17 0.03753 0.00000 0.00005 -0.02099 -0.02109 0.01645 D18 0.21240 -0.00001 0.00003 -0.01875 -0.02053 0.19187 D19 -0.26142 0.00001 -0.00132 0.03804 0.03313 -0.22829 D20 2.87117 0.00002 -0.00095 0.03923 0.03981 2.91098 D21 -0.11879 0.00001 0.00027 -0.04912 -0.04577 -0.16456 D22 0.05608 0.00000 0.00025 -0.04687 -0.04522 0.01086 D23 2.32490 0.00000 0.00031 -0.01297 -0.00973 2.31518 D24 -0.14425 -0.00001 -0.00007 0.07965 0.08066 -0.06359 D25 2.93272 0.00001 -0.00059 0.06943 0.06626 2.99897 D26 2.18629 -0.00013 -0.00257 0.21720 0.23275 2.41904 D27 -1.67011 0.00000 -0.00131 0.09757 0.09903 -1.57109 D28 2.14392 -0.00001 -0.00170 0.19020 0.18941 2.33333 D29 -1.06230 0.00002 -0.00222 0.17997 0.17501 -0.88729 D30 -1.80873 -0.00012 -0.00419 0.32775 0.34150 -1.46723 D31 -1.84456 -0.00004 -0.00024 0.08620 0.08643 -1.75813 D32 0.07427 0.00003 0.00398 -0.23480 -0.22877 -0.15450 D33 -3.05786 0.00001 0.00359 -0.23605 -0.23578 2.98954 D34 3.13971 -0.00001 0.00004 0.00114 0.00158 3.14129 D35 0.00757 -0.00003 -0.00035 -0.00011 -0.00543 0.00215 D36 0.00390 0.00002 0.00070 -0.00140 -0.00493 -0.00102 D37 -3.12823 0.00001 0.00031 -0.00266 -0.01193 -3.14016 D38 -0.13306 -0.00001 -0.00012 0.07274 0.07407 -0.05899 D39 -2.20818 -0.00001 -0.00135 0.10323 0.09770 -2.11048 D40 -3.06124 0.00001 0.00098 -0.04746 -0.04306 -3.10431 D41 -2.17125 -0.00004 0.00472 -0.13734 -0.14079 -2.31204 D42 -2.99863 0.00000 0.00204 -0.09432 -0.08537 -3.08400 D43 1.20944 0.00000 0.00080 -0.06383 -0.06174 1.14770 D44 0.35637 0.00002 0.00313 -0.21452 -0.20250 0.15386 D45 1.24636 -0.00003 0.00687 -0.30440 -0.30023 0.94613 D46 -1.68877 0.00000 0.00262 -0.07680 -0.07383 -1.76260 D47 0.11195 0.00002 0.00057 -0.06495 -0.06273 0.04922 D48 0.04553 0.00000 0.00003 -0.02539 -0.02558 0.01996 D49 2.39086 0.00003 0.00133 -0.14598 -0.14357 2.24729 D50 0.14021 0.00002 0.00057 -0.07944 -0.07809 0.06212 D51 -0.75102 0.00003 0.00130 -0.14513 -0.14137 -0.89238 D52 0.16884 0.00002 0.00126 -0.10109 -0.09312 0.07572 D53 0.01192 0.00002 0.00030 -0.04085 -0.04074 -0.02883 D54 -0.05451 0.00000 -0.00024 -0.00130 -0.00359 -0.05810 D55 2.29082 0.00003 0.00106 -0.12188 -0.12159 2.16923 D56 0.04017 0.00002 0.00030 -0.05534 -0.05610 -0.01593 D57 -0.85106 0.00003 0.00103 -0.12103 -0.11938 -0.97044 D58 0.06880 0.00003 0.00100 -0.07700 -0.07113 -0.00233 D59 -2.27931 0.00000 -0.00062 0.08190 0.08302 -2.19629 D60 -2.34573 -0.00001 -0.00115 0.12146 0.12017 -2.22556 D61 -0.00040 0.00001 0.00015 0.00087 0.00217 0.00177 D62 -2.25105 0.00000 -0.00061 0.06741 0.06766 -2.18339 D63 3.14090 0.00001 0.00012 0.00172 0.00438 -3.13790 D64 -2.22242 0.00001 0.00008 0.04576 0.05263 -2.16979 D65 0.06657 0.00003 0.00025 -0.07166 -0.07212 -0.00555 D66 0.00015 0.00002 -0.00029 -0.03211 -0.03497 -0.03482 D67 2.34548 0.00004 0.00102 -0.15269 -0.15297 2.19251 D68 0.09483 0.00003 0.00025 -0.08615 -0.08748 0.00735 D69 -0.79640 0.00004 0.00098 -0.15184 -0.15076 -0.94716 D70 0.12346 0.00004 0.00095 -0.10780 -0.10251 0.02095 D71 0.86402 -0.00002 -0.00065 0.08465 0.08331 0.94733 D72 0.79760 -0.00004 -0.00118 0.12420 0.12046 0.91806 D73 -3.14026 -0.00001 0.00012 0.00362 0.00247 -3.13779 D74 0.89228 -0.00002 -0.00064 0.07016 0.06795 0.96023 D75 0.00105 -0.00001 0.00009 0.00447 0.00467 0.00572 D76 0.92090 -0.00001 0.00005 0.04851 0.05292 0.97383 D77 -0.21650 -0.00007 -0.00005 0.02331 0.02470 -0.19180 D78 -0.28292 -0.00009 -0.00058 0.06286 0.06185 -0.22107 D79 2.06241 -0.00006 0.00072 -0.05772 -0.05615 2.00626 D80 -0.18824 -0.00007 -0.00004 0.00882 0.00934 -0.17890 D81 -1.07947 -0.00006 0.00069 -0.05687 -0.05394 -1.13341 D82 -0.15962 -0.00006 0.00065 -0.01283 -0.00569 -0.16530 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.411369 0.001800 NO RMS Displacement 0.071301 0.001200 NO Predicted change in Energy=-1.425560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.090620 0.789071 -0.138760 2 6 0 1.110200 1.636421 0.187440 3 6 0 0.838584 -1.335266 -0.000276 4 6 0 1.981179 -0.656754 -0.111033 5 1 0 3.083864 1.154310 -0.457237 6 1 0 2.944699 -1.191783 -0.193048 7 6 0 -2.450572 0.448530 0.058349 8 1 0 -2.801381 1.144180 0.833756 9 6 0 -2.831685 -0.821130 0.015901 10 1 0 -3.521995 -1.257744 0.750120 11 1 0 0.825232 -2.434175 0.014260 12 1 0 1.259405 2.725595 0.151383 13 1 0 -2.479485 -1.516505 -0.755342 14 1 0 -1.762243 0.887524 -0.678248 15 1 0 0.100574 1.302576 0.513803 16 1 0 -0.155871 -0.852295 0.083760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336275 0.000000 3 C 2.469733 2.989973 0.000000 4 C 1.450227 2.471101 1.333480 0.000000 5 H 1.105151 2.131522 3.383502 2.148424 0.000000 6 H 2.157819 3.392476 2.119780 1.105148 2.365019 7 C 4.558207 3.755909 3.742180 4.570641 5.603029 8 H 5.000357 3.995059 4.482478 5.197006 6.025187 9 C 5.181289 4.648381 3.706140 4.817343 6.254594 10 H 6.039952 5.490905 4.425354 5.602473 7.135341 11 H 3.466112 4.084231 1.099086 2.123943 4.266257 12 H 2.127258 1.099938 4.085424 3.468445 2.483547 13 H 5.155746 4.869868 3.407719 4.588227 6.178427 14 H 3.891696 3.092118 3.487799 4.088978 4.858474 15 H 2.156342 1.112345 2.786960 2.786767 3.140847 16 H 2.791115 2.794171 1.108722 2.154800 3.849029 6 7 8 9 10 6 H 0.000000 7 C 5.644712 0.000000 8 H 6.287169 1.099205 0.000000 9 C 5.792034 1.326305 2.128908 0.000000 10 H 6.535446 2.130227 2.509088 1.098289 0.000000 11 H 2.465492 4.363808 5.160283 3.996869 4.563318 12 H 4.278399 4.354035 4.410952 5.416146 6.251982 13 H 5.462910 2.127038 3.115782 1.096544 1.849379 14 H 5.168582 1.099586 1.852522 2.131912 3.120760 15 H 3.848443 2.728586 2.923834 3.654610 4.442307 16 H 3.131359 2.637886 3.398107 2.676856 3.455318 11 12 13 14 15 11 H 0.000000 12 H 5.179820 0.000000 13 H 3.515047 5.726855 0.000000 14 H 4.267116 3.632788 2.509928 0.000000 15 H 3.839007 1.870621 4.026742 2.250187 0.000000 16 H 1.862723 3.848231 2.558212 2.487581 2.212277 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 -2.140010 -0.488299 -0.111239 2 6 0 -1.274767 -1.479359 0.122826 3 6 0 -0.605765 1.434764 0.106712 4 6 0 -1.833256 0.924697 0.000572 5 1 0 -3.183364 -0.694949 -0.411351 6 1 0 -2.716749 1.588539 -0.009770 7 6 0 2.409061 -0.774603 -0.076129 8 1 0 2.685773 -1.560809 0.640504 9 6 0 2.958528 0.432362 -0.056004 10 1 0 3.724775 0.722782 0.675269 11 1 0 -0.441961 2.518533 0.187977 12 1 0 -1.572430 -2.533832 0.026148 13 1 0 2.680532 1.218207 -0.768446 14 1 0 1.644375 -1.067485 -0.810000 15 1 0 -0.219232 -1.306471 0.428223 16 1 0 0.315533 0.818104 0.121015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0269789 1.4497903 1.1409947 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6178969710 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.744523760903E-01 A.U. after 12 cycles Convg = 0.4614D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.14D-01 Max=3.49D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.46D-03 Max=2.58D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.67D-04 Max=3.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.18D-05 Max=5.24D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.19D-06 Max=5.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.00D-06 Max=5.37D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.70D-08 Max=4.58D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.15D-08 Max=5.46D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.45D-09 Max=8.29D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001908622 -0.000789170 0.000471333 2 6 -0.003100872 -0.000595746 0.001139635 3 6 -0.004953937 -0.001577523 0.000714303 4 6 0.000226874 0.001567322 0.000312027 5 1 -0.001132551 0.002120077 0.000565145 6 1 -0.000512115 -0.000326646 -0.000154313 7 6 -0.000204559 0.000436463 0.000588594 8 1 0.000411924 0.000022574 -0.000644321 9 6 -0.000015506 0.001001505 0.000674517 10 1 0.000027244 -0.000167691 -0.000065189 11 1 -0.000935692 0.000778735 0.000017085 12 1 -0.001417365 -0.001620659 0.000363410 13 1 0.000141469 -0.001112841 -0.000904718 14 1 -0.000463669 -0.000112461 0.000326943 15 1 0.008527194 0.002912850 -0.002627935 16 1 0.005310184 -0.002536789 -0.000776516 ------------------------------------------------------------------- Cartesian Forces: Max 0.008527194 RMS 0.001974044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004928867 RMS 0.000696454 Search for a local minimum. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= 1.94D-04 DEPred=-1.43D-04 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.23D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quintic linear search produced a step of -0.54455. Iteration 1 RMS(Cart)= 0.03783310 RMS(Int)= 0.00459632 Iteration 2 RMS(Cart)= 0.00199446 RMS(Int)= 0.00151803 Iteration 3 RMS(Cart)= 0.00002836 RMS(Int)= 0.00151774 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00151774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52519 -0.00135 -0.00152 0.00000 -0.00180 2.52339 R2 2.74053 0.00168 -0.00011 0.00000 -0.00032 2.74021 R3 2.08843 -0.00048 -0.00013 0.00000 -0.00013 2.08830 R4 8.61376 -0.00125 -0.06906 0.00000 -0.06769 8.54607 R5 7.35424 -0.00077 -0.17653 0.00000 -0.17689 7.17735 R6 7.09764 -0.00018 -0.02648 0.00000 -0.02614 7.07150 R7 7.54957 -0.00045 0.04686 0.00000 0.04712 7.59669 R8 2.07858 -0.00102 -0.00268 0.00000 -0.00375 2.07483 R9 5.84326 0.00032 -0.11819 0.00000 -0.11854 5.72471 R10 2.10203 -0.00493 -0.01554 0.00000 -0.02149 2.08054 R11 2.51991 0.00114 0.00079 0.00000 0.00170 2.52161 R12 7.00359 -0.00078 0.00845 0.00000 0.00891 7.01250 R13 8.36271 -0.00051 0.05097 0.00000 0.05135 8.41406 R14 2.07697 -0.00043 -0.00146 0.00000 -0.00216 2.07481 R15 6.43966 -0.00043 -0.06685 0.00000 -0.06791 6.37175 R16 2.09518 -0.00283 -0.00934 0.00000 -0.01323 2.08195 R17 2.08843 -0.00028 -0.00012 0.00000 -0.00012 2.08831 R18 9.10346 -0.00047 -0.03704 0.00000 -0.03615 9.06731 R19 8.67049 0.00015 -0.12583 0.00000 -0.12494 8.54556 R20 2.07720 -0.00038 -0.00105 0.00000 -0.00154 2.07566 R21 2.50635 0.00080 -0.00007 0.00000 -0.00003 2.50632 R22 8.22793 -0.00123 -0.06532 0.00000 -0.06359 8.16434 R23 2.07792 -0.00084 -0.00031 0.00000 -0.00081 2.07710 R24 5.15628 0.00415 0.09294 0.00000 0.08916 5.24544 R25 2.07546 0.00050 0.00015 0.00000 0.00018 2.07565 R26 7.55299 -0.00086 0.04786 0.00000 0.04920 7.60219 R27 2.07217 0.00112 0.00224 0.00000 0.00318 2.07534 R28 5.05852 0.00222 0.01710 0.00000 0.01547 5.07400 A1 2.17992 0.00015 0.00454 0.00000 0.00708 2.18701 A2 2.11786 -0.00054 -0.01288 0.00000 -0.01886 2.09901 A3 1.98539 0.00039 0.00832 0.00000 0.01175 1.99714 A4 1.41973 -0.00001 0.01587 0.00000 0.01576 1.43549 A5 1.52394 -0.00007 0.02016 0.00000 0.02026 1.54420 A6 2.77217 -0.00048 -0.06813 0.00000 -0.06820 2.70397 A7 2.57078 -0.00040 -0.06262 0.00000 -0.06381 2.50698 A8 2.31819 -0.00009 -0.01465 0.00000 -0.01304 2.30514 A9 2.11809 0.00036 0.00649 0.00000 0.00882 2.12691 A10 2.14987 -0.00049 -0.00193 0.00000 -0.00194 2.14793 A11 1.83395 -0.00027 -0.01993 0.00000 -0.01872 1.81523 A12 0.46439 -0.00013 -0.01346 0.00000 -0.01296 0.45143 A13 0.23232 0.00032 0.08376 0.00000 0.07709 0.30941 A14 1.93549 -0.00015 -0.02438 0.00000 -0.02364 1.91184 A15 2.01521 0.00013 -0.00456 0.00000 -0.00688 2.00833 A16 0.58499 -0.00013 0.08479 0.00000 0.08401 0.66899 A17 2.58580 -0.00046 -0.02055 0.00000 -0.01979 2.56600 A18 2.11794 0.00051 0.00554 0.00000 0.00775 2.12569 A19 2.15698 -0.00089 -0.00517 0.00000 -0.00645 2.15053 A20 1.57410 0.00000 0.01717 0.00000 0.01720 1.59130 A21 0.40032 0.00019 -0.01091 0.00000 -0.01063 0.38969 A22 0.44108 0.00028 -0.02044 0.00000 -0.02502 0.41605 A23 1.50868 -0.00018 0.02488 0.00000 0.02543 1.53411 A24 2.00826 0.00038 -0.00038 0.00000 -0.00130 2.00696 A25 0.58560 0.00087 0.01059 0.00000 0.00603 0.59163 A26 2.18161 0.00022 0.00352 0.00000 0.00579 2.18740 A27 1.99922 0.00025 0.00028 0.00000 0.00001 1.99924 A28 1.68094 -0.00012 -0.01732 0.00000 -0.01701 1.66393 A29 1.83123 0.00003 -0.01785 0.00000 -0.01757 1.81366 A30 2.10235 -0.00047 -0.00382 0.00000 -0.00582 2.09653 A31 2.59919 -0.00014 0.00768 0.00000 0.00948 2.60867 A32 2.41354 -0.00032 -0.00098 0.00000 0.00033 2.41387 A33 1.87673 -0.00014 0.05167 0.00000 0.05186 1.92859 A34 1.93522 0.00031 -0.00612 0.00000 -0.00596 1.92926 A35 0.47989 -0.00013 0.00445 0.00000 0.00451 0.48440 A36 0.32501 -0.00050 0.02863 0.00000 0.02808 0.35309 A37 2.18497 0.00022 -0.00390 0.00000 -0.00361 2.18136 A38 2.13733 -0.00011 0.00270 0.00000 0.00397 2.14130 A39 1.49662 -0.00008 0.03505 0.00000 0.03518 1.53180 A40 2.00388 -0.00006 -0.00217 0.00000 -0.00310 2.00079 A41 1.55335 0.00038 0.02392 0.00000 0.02231 1.57566 A42 2.41309 0.00017 -0.00131 0.00000 -0.00104 2.41205 A43 2.14197 0.00017 -0.00052 0.00000 -0.00087 2.14110 A44 2.18174 0.00006 -0.00916 0.00000 -0.00817 2.17356 A45 0.75559 0.00009 -0.05603 0.00000 -0.05592 0.69967 A46 0.26942 -0.00016 0.02978 0.00000 0.02845 0.29787 A47 0.92926 -0.00035 -0.02223 0.00000 -0.02161 0.90765 A48 1.41858 0.00003 0.00877 0.00000 0.01006 1.42864 A49 1.24622 -0.00018 0.00511 0.00000 0.00517 1.25140 A50 2.29045 0.00010 0.05130 0.00000 0.05123 2.34168 A51 0.45026 0.00018 0.00437 0.00000 0.00480 0.45506 A52 0.06906 0.00040 0.03525 0.00000 0.03506 0.10412 A53 2.14097 0.00014 0.00068 0.00000 0.00097 2.14193 A54 1.69456 0.00000 0.00528 0.00000 0.00654 1.70110 A55 2.13801 0.00022 0.00141 0.00000 0.00207 2.14008 A56 1.29023 0.00011 0.01514 0.00000 0.01786 1.30809 A57 1.99864 -0.00005 0.02250 0.00000 0.02174 2.02038 A58 2.00421 -0.00037 -0.00208 0.00000 -0.00303 2.00118 A59 2.22272 -0.00028 0.01538 0.00000 0.01508 2.23779 A60 0.98832 0.00015 -0.03068 0.00000 -0.03100 0.95733 A61 0.40455 -0.00010 -0.00941 0.00000 -0.01101 0.39354 A62 1.25495 0.00033 -0.02801 0.00000 -0.03007 1.22488 D1 -0.20684 -0.00008 -0.13335 0.00000 -0.13231 -0.33915 D2 3.13480 -0.00005 0.00070 0.00000 0.00086 3.13566 D3 -0.00281 -0.00007 0.00134 0.00000 0.00146 -0.00135 D4 2.93988 -0.00037 -0.13040 0.00000 -0.12859 2.81129 D5 -0.00167 -0.00033 0.00365 0.00000 0.00458 0.00291 D6 -3.13928 -0.00036 0.00429 0.00000 0.00518 -3.13409 D7 0.22815 -0.00018 0.04420 0.00000 0.04478 0.27293 D8 -2.91576 -0.00007 0.04056 0.00000 0.04000 -2.87576 D9 0.29188 0.00003 0.08716 0.00000 0.08627 0.37816 D10 0.46731 0.00009 0.08686 0.00000 0.08636 0.55367 D11 -2.91823 0.00008 0.04133 0.00000 0.04117 -2.87706 D12 0.22105 0.00019 0.03769 0.00000 0.03639 0.25744 D13 -2.85449 0.00029 0.08430 0.00000 0.08266 -2.77183 D14 -2.67907 0.00036 0.08399 0.00000 0.08275 -2.59631 D15 -0.04729 -0.00024 -0.03148 0.00000 -0.02996 -0.07725 D16 3.09198 -0.00013 -0.03512 0.00000 -0.03474 3.05725 D17 0.01645 -0.00003 0.01148 0.00000 0.01153 0.02798 D18 0.19187 0.00003 0.01118 0.00000 0.01162 0.20350 D19 -0.22829 -0.00021 -0.01804 0.00000 -0.01726 -0.24555 D20 2.91098 -0.00010 -0.02168 0.00000 -0.02203 2.88895 D21 -0.16456 0.00000 0.02492 0.00000 0.02424 -0.14032 D22 0.01086 0.00007 0.02462 0.00000 0.02433 0.03520 D23 2.31518 0.00013 0.00530 0.00000 0.00463 2.31981 D24 -0.06359 0.00014 -0.04392 0.00000 -0.04424 -0.10783 D25 2.99897 -0.00005 -0.03608 0.00000 -0.03548 2.96350 D26 2.41904 0.00065 -0.12674 0.00000 -0.13166 2.28738 D27 -1.57109 0.00035 -0.05392 0.00000 -0.05463 -1.62572 D28 2.33333 0.00036 -0.10314 0.00000 -0.10350 2.22983 D29 -0.88729 0.00017 -0.09530 0.00000 -0.09474 -0.98203 D30 -1.46723 0.00087 -0.18596 0.00000 -0.19092 -1.65815 D31 -1.75813 0.00002 -0.04707 0.00000 -0.04721 -1.80534 D32 -0.15450 0.00055 0.12458 0.00000 0.12451 -0.02999 D33 2.98954 0.00043 0.12839 0.00000 0.12952 3.11906 D34 3.14129 -0.00006 -0.00086 0.00000 -0.00100 3.14029 D35 0.00215 -0.00018 0.00295 0.00000 0.00401 0.00616 D36 -0.00102 -0.00044 0.00268 0.00000 0.00312 0.00210 D37 -3.14016 -0.00056 0.00650 0.00000 0.00813 -3.13203 D38 -0.05899 0.00014 -0.04033 0.00000 -0.04074 -0.09973 D39 -2.11048 0.00009 -0.05320 0.00000 -0.05221 -2.16269 D40 -3.10431 0.00011 0.02345 0.00000 0.02272 -3.08159 D41 -2.31204 -0.00057 0.07667 0.00000 0.07933 -2.23271 D42 -3.08400 0.00027 0.04649 0.00000 0.04474 -3.03926 D43 1.14770 0.00022 0.03362 0.00000 0.03327 1.18096 D44 0.15386 0.00024 0.11027 0.00000 0.10820 0.26206 D45 0.94613 -0.00044 0.16349 0.00000 0.16481 1.11094 D46 -1.76260 -0.00011 0.04020 0.00000 0.04010 -1.72249 D47 0.04922 0.00003 0.03416 0.00000 0.03381 0.08304 D48 0.01996 -0.00003 0.01393 0.00000 0.01399 0.03395 D49 2.24729 0.00000 0.07818 0.00000 0.07805 2.32533 D50 0.06212 -0.00003 0.04252 0.00000 0.04239 0.10451 D51 -0.89238 -0.00015 0.07698 0.00000 0.07647 -0.81591 D52 0.07572 0.00026 0.05071 0.00000 0.04941 0.12513 D53 -0.02883 0.00001 0.02219 0.00000 0.02221 -0.00662 D54 -0.05810 -0.00005 0.00195 0.00000 0.00239 -0.05571 D55 2.16923 -0.00002 0.06621 0.00000 0.06644 2.23567 D56 -0.01593 -0.00005 0.03055 0.00000 0.03078 0.01485 D57 -0.97044 -0.00017 0.06501 0.00000 0.06487 -0.90557 D58 -0.00233 0.00023 0.03873 0.00000 0.03781 0.03548 D59 -2.19629 0.00001 -0.04521 0.00000 -0.04573 -2.24202 D60 -2.22556 -0.00005 -0.06544 0.00000 -0.06555 -2.29111 D61 0.00177 -0.00002 -0.00118 0.00000 -0.00149 0.00028 D62 -2.18339 -0.00005 -0.03684 0.00000 -0.03715 -2.22054 D63 -3.13790 -0.00017 -0.00239 0.00000 -0.00307 -3.14097 D64 -2.16979 0.00024 -0.02866 0.00000 -0.03013 -2.19992 D65 -0.00555 -0.00010 0.03927 0.00000 0.03951 0.03396 D66 -0.03482 -0.00016 0.01904 0.00000 0.01970 -0.01513 D67 2.19251 -0.00013 0.08330 0.00000 0.08375 2.27626 D68 0.00735 -0.00016 0.04764 0.00000 0.04809 0.05544 D69 -0.94716 -0.00028 0.08210 0.00000 0.08217 -0.86499 D70 0.02095 0.00013 0.05582 0.00000 0.05511 0.07606 D71 0.94733 0.00020 -0.04537 0.00000 -0.04525 0.90208 D72 0.91806 0.00014 -0.06560 0.00000 -0.06507 0.85299 D73 -3.13779 0.00017 -0.00134 0.00000 -0.00102 -3.13881 D74 0.96023 0.00014 -0.03700 0.00000 -0.03667 0.92355 D75 0.00572 0.00002 -0.00254 0.00000 -0.00259 0.00313 D76 0.97383 0.00043 -0.02882 0.00000 -0.02965 0.94418 D77 -0.19180 0.00055 -0.01345 0.00000 -0.01420 -0.20600 D78 -0.22107 0.00049 -0.03368 0.00000 -0.03401 -0.25509 D79 2.00626 0.00052 0.03057 0.00000 0.03004 2.03630 D80 -0.17890 0.00049 -0.00509 0.00000 -0.00562 -0.18452 D81 -1.13341 0.00037 0.02937 0.00000 0.02846 -1.10495 D82 -0.16530 0.00078 0.00310 0.00000 0.00140 -0.16390 Item Value Threshold Converged? Maximum Force 0.004929 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.221726 0.001800 NO RMS Displacement 0.038486 0.001200 NO Predicted change in Energy=-1.165108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.061975 0.785211 -0.176392 2 6 0 1.107687 1.632798 0.216052 3 6 0 0.846752 -1.358824 0.041299 4 6 0 1.972333 -0.661062 -0.122306 5 1 0 3.018632 1.169225 -0.574569 6 1 0 2.938282 -1.185526 -0.236739 7 6 0 -2.442783 0.461515 0.056751 8 1 0 -2.840166 1.158150 0.807251 9 6 0 -2.822450 -0.807252 -0.014865 10 1 0 -3.559569 -1.246088 0.671085 11 1 0 0.845887 -2.456321 0.072586 12 1 0 1.238214 2.721244 0.154786 13 1 0 -2.423936 -1.502950 -0.765390 14 1 0 -1.706960 0.900512 -0.631718 15 1 0 0.141039 1.301206 0.625660 16 1 0 -0.143810 -0.889282 0.151338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335322 0.000000 3 C 2.474074 3.008061 0.000000 4 C 1.450057 2.474651 1.334380 0.000000 5 H 1.105081 2.119362 3.389305 2.156208 0.000000 6 H 2.157628 3.391025 2.117035 1.105086 2.380218 7 C 4.522387 3.742074 3.759643 4.559111 5.543147 8 H 5.013744 4.019994 4.529371 5.228170 6.019557 9 C 5.140004 4.631754 3.710853 4.798214 6.191766 10 H 6.037065 5.502574 4.452528 5.619045 7.117452 11 H 3.471079 4.100003 1.097944 2.128337 4.276005 12 H 2.129903 1.097955 4.100375 3.472133 2.471965 13 H 5.070108 4.823744 3.371783 4.522114 6.066175 14 H 3.798090 3.029388 3.475485 4.029294 4.733571 15 H 2.144652 1.100972 2.813408 2.786321 3.120658 16 H 2.788695 2.816260 1.101722 2.145932 3.842581 6 7 8 9 10 6 H 0.000000 7 C 5.635135 0.000000 8 H 6.322436 1.098391 0.000000 9 C 5.777400 1.326290 2.130491 0.000000 10 H 6.561241 2.130851 2.513253 1.098385 0.000000 11 H 2.467533 4.396518 5.214510 4.022906 4.607701 12 H 4.278595 4.320385 4.416125 5.382198 6.247000 13 H 5.397556 2.129646 3.118958 1.098224 1.849081 14 H 5.107430 1.099156 1.849639 2.131029 3.120472 15 H 3.840851 2.775766 2.990155 3.692985 4.492802 16 H 3.120522 2.668122 3.448555 2.685045 3.473451 11 12 13 14 15 11 H 0.000000 12 H 5.193059 0.000000 13 H 3.507543 5.665852 0.000000 14 H 4.275675 3.550733 2.511683 0.000000 15 H 3.862863 1.855269 4.046901 2.270827 0.000000 16 H 1.855078 3.865992 2.532973 2.501994 2.259282 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 -2.111021 -0.499214 -0.148853 2 6 0 -1.264069 -1.485797 0.155138 3 6 0 -0.619553 1.452394 0.147444 4 6 0 -1.831293 0.917099 -0.012923 5 1 0 -3.121628 -0.730805 -0.531270 6 1 0 -2.723415 1.567697 -0.058245 7 6 0 2.402425 -0.773303 -0.073545 8 1 0 2.728430 -1.561652 0.618329 9 6 0 2.942405 0.438035 -0.084848 10 1 0 3.751603 0.733795 0.596454 11 1 0 -0.474136 2.536418 0.243492 12 1 0 -1.537720 -2.542272 0.034798 13 1 0 2.615155 1.225604 -0.776757 14 1 0 1.594410 -1.069229 -0.757419 15 1 0 -0.250064 -1.308099 0.545467 16 1 0 0.304006 0.853261 0.190666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9515202 1.4633961 1.1478672 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.6651176619 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.742152441065E-01 A.U. after 12 cycles Convg = 0.2193D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.15D-01 Max=3.52D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.30D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.42D-03 Max=2.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.47D-04 Max=3.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.03D-05 Max=4.98D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.19D-06 Max=4.57D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.02D-06 Max=5.12D-06 LinEq1: Iter= 7 NonCon= 4 RMS=9.18D-08 Max=4.60D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.27D-08 Max=5.65D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.57D-09 Max=8.82D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.17 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000504251 0.000060303 0.000194797 2 6 -0.000281892 -0.000282154 0.000174701 3 6 -0.001060179 -0.000403721 0.000269412 4 6 0.000282267 0.000459136 0.000025984 5 1 -0.000188342 0.000385315 0.000137758 6 1 -0.000071627 -0.000051574 -0.000009337 7 6 -0.000086802 -0.000081018 0.000083541 8 1 0.000084461 0.000024291 -0.000080187 9 6 -0.000013406 0.000310220 0.000222124 10 1 0.000056185 -0.000014928 -0.000043129 11 1 -0.000174139 0.000108866 -0.000011052 12 1 -0.000175824 -0.000230879 0.000066829 13 1 0.000008610 -0.000191456 -0.000159258 14 1 -0.000097681 -0.000023641 0.000028551 15 1 0.001368065 0.000405531 -0.000620834 16 1 0.000854555 -0.000474292 -0.000279899 ------------------------------------------------------------------- Cartesian Forces: Max 0.001368065 RMS 0.000359172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000847785 RMS 0.000126120 Search for a local minimum. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- -0.00002 0.00003 0.00007 0.00013 0.00025 Eigenvalues --- 0.00051 0.00082 0.00512 0.00699 0.00748 Eigenvalues --- 0.00927 0.01001 0.01166 0.01189 0.01451 Eigenvalues --- 0.02195 0.02617 0.02792 0.02851 0.03342 Eigenvalues --- 0.04080 0.04463 0.04985 0.05233 0.05604 Eigenvalues --- 0.06592 0.07527 0.08524 0.18395 0.21220 Eigenvalues --- 0.25588 0.25951 0.30121 0.31381 0.32348 Eigenvalues --- 0.32627 0.34739 0.35393 0.43074 0.49291 Eigenvalues --- 0.60685 0.77485 Use linear search instead of GDIIS. RFO step: Lambda=-6.27037327D-05 EMin=-1.93830769D-05 Quintic linear search produced a step of 0.00235. Iteration 1 RMS(Cart)= 0.03834396 RMS(Int)= 0.00569569 Iteration 2 RMS(Cart)= 0.00364045 RMS(Int)= 0.00127504 Iteration 3 RMS(Cart)= 0.00002394 RMS(Int)= 0.00127467 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52339 -0.00050 0.00000 -0.00076 -0.00151 2.52188 R2 2.74021 0.00027 0.00000 -0.00038 -0.00024 2.73997 R3 2.08830 -0.00008 0.00000 0.00013 0.00013 2.08843 R4 8.54607 -0.00022 -0.00016 -0.07642 -0.07821 8.46786 R5 7.17735 -0.00015 -0.00042 0.08918 0.09161 7.26896 R6 7.07150 0.00002 -0.00006 -0.10271 -0.10336 6.96814 R7 7.59669 -0.00005 0.00011 -0.28301 -0.28558 7.31111 R8 2.07483 -0.00014 -0.00001 -0.00054 0.00000 2.07483 R9 5.72471 0.00010 -0.00028 0.08358 0.08535 5.81007 R10 2.08054 -0.00085 -0.00005 -0.00358 -0.00183 2.07871 R11 2.52161 0.00034 0.00000 0.00094 -0.00023 2.52138 R12 7.01250 -0.00016 0.00002 -0.00744 -0.00822 7.00427 R13 8.41406 -0.00014 0.00012 -0.10059 -0.10184 8.31222 R14 2.07481 -0.00005 -0.00001 -0.00029 0.00043 2.07525 R15 6.37175 -0.00010 -0.00016 0.16097 0.16201 6.53376 R16 2.08195 -0.00044 -0.00003 -0.00241 -0.00149 2.08046 R17 2.08831 -0.00004 0.00000 0.00012 0.00012 2.08843 R18 9.06731 -0.00001 -0.00009 -0.01039 -0.01131 9.05600 R19 8.54556 0.00010 -0.00029 0.17226 0.17293 8.71848 R20 2.07566 -0.00006 0.00000 -0.00024 0.00104 2.07670 R21 2.50632 0.00000 0.00000 -0.00015 -0.00001 2.50632 R22 8.16434 -0.00017 -0.00015 -0.09087 -0.09175 8.07259 R23 2.07710 -0.00013 0.00000 -0.00024 0.00343 2.08053 R24 5.24544 0.00063 0.00021 -0.15083 -0.14943 5.09601 R25 2.07565 0.00006 0.00000 -0.00015 0.00179 2.07743 R26 7.60219 -0.00017 0.00012 0.00578 0.00475 7.60694 R27 2.07534 0.00020 0.00001 0.00058 0.00137 2.07671 R28 5.07400 0.00034 0.00004 -0.02085 -0.02053 5.05347 A1 2.18701 0.00000 0.00002 0.00287 0.00218 2.18918 A2 2.09901 -0.00007 -0.00004 -0.00485 -0.00304 2.09596 A3 1.99714 0.00006 0.00003 0.00198 0.00087 1.99802 A4 1.43549 0.00000 0.00004 0.00140 0.00150 1.43699 A5 1.54420 -0.00002 0.00005 -0.00491 -0.00542 1.53878 A6 2.70397 -0.00007 -0.00016 0.02443 0.02343 2.72740 A7 2.50698 -0.00005 -0.00015 0.01067 0.01193 2.51890 A8 2.30514 0.00005 -0.00003 0.01694 0.01535 2.32050 A9 2.12691 0.00003 0.00002 0.00105 0.00007 2.12698 A10 2.14793 -0.00011 0.00000 -0.00025 0.00061 2.14855 A11 1.81523 -0.00007 -0.00004 -0.00089 -0.00067 1.81455 A12 0.45143 -0.00002 -0.00003 0.04119 0.03910 0.49053 A13 0.30941 0.00004 0.00018 -0.04634 -0.04292 0.26648 A14 1.91184 -0.00004 -0.00006 0.00529 0.00545 1.91730 A15 2.00833 0.00008 -0.00002 -0.00079 -0.00067 2.00766 A16 0.66899 -0.00008 0.00020 -0.01976 -0.02047 0.64852 A17 2.56600 -0.00010 -0.00005 -0.01415 -0.01562 2.55038 A18 2.12569 0.00010 0.00002 0.00078 -0.00018 2.12551 A19 2.15053 -0.00021 -0.00002 0.00017 0.00095 2.15148 A20 1.59130 0.00000 0.00004 0.01223 0.01314 1.60443 A21 0.38969 0.00004 -0.00003 0.02351 0.02244 0.41213 A22 0.41605 0.00011 -0.00006 -0.01118 -0.00956 0.40649 A23 1.53411 -0.00003 0.00006 0.00066 0.00065 1.53476 A24 2.00696 0.00011 0.00000 -0.00095 -0.00077 2.00619 A25 0.59163 0.00015 0.00001 -0.01610 -0.01515 0.57648 A26 2.18740 0.00002 0.00001 0.00304 0.00149 2.18889 A27 1.99924 0.00004 0.00000 -0.00055 -0.00003 1.99921 A28 1.66393 -0.00004 -0.00004 -0.00249 -0.00315 1.66078 A29 1.81366 -0.00001 -0.00004 -0.00081 -0.00168 1.81198 A30 2.09653 -0.00007 -0.00001 -0.00249 -0.00146 2.09507 A31 2.60867 -0.00001 0.00002 0.00706 0.00672 2.61540 A32 2.41387 -0.00004 0.00000 0.00786 0.00808 2.42194 A33 1.92859 -0.00007 0.00012 -0.10131 -0.10129 1.82729 A34 1.92926 0.00010 -0.00001 0.02799 0.02782 1.95708 A35 0.48440 -0.00005 0.00001 0.00479 0.00477 0.48917 A36 0.35309 -0.00017 0.00007 -0.01017 -0.00974 0.34335 A37 2.18136 0.00005 -0.00001 0.02671 0.02643 2.20779 A38 2.14130 -0.00002 0.00001 0.00130 -0.00118 2.14012 A39 1.53180 -0.00003 0.00008 -0.09288 -0.09261 1.43919 A40 2.00079 -0.00002 -0.00001 -0.00054 0.00347 2.00425 A41 1.57566 0.00010 0.00005 -0.09189 -0.09149 1.48418 A42 2.41205 0.00005 0.00000 0.03089 0.03012 2.44217 A43 2.14110 0.00004 0.00000 -0.00076 -0.00229 2.13881 A44 2.17356 0.00000 -0.00002 0.02031 0.02073 2.19429 A45 0.69967 0.00002 -0.00013 0.10897 0.10683 0.80650 A46 0.29787 -0.00004 0.00007 -0.00916 -0.00872 0.28915 A47 0.90765 -0.00010 -0.00005 0.09350 0.09157 0.99922 A48 1.42864 -0.00001 0.00002 -0.01845 -0.01960 1.40904 A49 1.25140 -0.00006 0.00001 -0.02349 -0.02371 1.22769 A50 2.34168 0.00002 0.00012 -0.08171 -0.08175 2.25993 A51 0.45506 0.00005 0.00001 0.00107 0.00091 0.45597 A52 0.10412 0.00004 0.00008 -0.00934 -0.00818 0.09593 A53 2.14193 0.00005 0.00000 0.00054 -0.00331 2.13863 A54 1.70110 -0.00001 0.00002 -0.01788 -0.01927 1.68183 A55 2.14008 0.00000 0.00000 0.00025 -0.00043 2.13965 A56 1.30809 -0.00002 0.00004 -0.01263 -0.01442 1.29367 A57 2.02038 -0.00002 0.00005 -0.04828 -0.04716 1.97323 A58 2.00118 -0.00005 -0.00001 -0.00079 0.00374 2.00491 A59 2.23779 -0.00002 0.00004 -0.07094 -0.07020 2.16759 A60 0.95733 0.00003 -0.00007 0.07643 0.07662 1.03395 A61 0.39354 0.00001 -0.00003 -0.00468 -0.00411 0.38943 A62 1.22488 0.00005 -0.00007 0.07339 0.07462 1.29950 D1 -0.33915 0.00002 -0.00031 0.07740 0.07693 -0.26222 D2 3.13566 -0.00002 0.00000 0.00041 0.00112 3.13678 D3 -0.00135 -0.00005 0.00000 -0.00153 -0.00122 -0.00257 D4 2.81129 -0.00004 -0.00030 0.07675 0.07588 2.88717 D5 0.00291 -0.00008 0.00001 -0.00025 0.00006 0.00298 D6 -3.13409 -0.00010 0.00001 -0.00218 -0.00228 -3.13637 D7 0.27293 -0.00005 0.00011 -0.03362 -0.03310 0.23983 D8 -2.87576 -0.00004 0.00009 -0.03291 -0.03277 -2.90853 D9 0.37816 -0.00002 0.00020 -0.05339 -0.05235 0.32580 D10 0.55367 -0.00001 0.00020 -0.05047 -0.05046 0.50322 D11 -2.87706 0.00000 0.00010 -0.03304 -0.03211 -2.90917 D12 0.25744 0.00001 0.00009 -0.03233 -0.03178 0.22566 D13 -2.77183 0.00003 0.00019 -0.05280 -0.05137 -2.82320 D14 -2.59631 0.00004 0.00019 -0.04988 -0.04947 -2.64578 D15 -0.07725 -0.00004 -0.00007 0.00429 0.00397 -0.07328 D16 3.05725 -0.00003 -0.00008 0.00500 0.00430 3.06155 D17 0.02798 -0.00001 0.00003 -0.01548 -0.01529 0.01270 D18 0.20350 0.00000 0.00003 -0.01255 -0.01339 0.19011 D19 -0.24555 -0.00004 -0.00004 -0.02164 -0.02031 -0.26585 D20 2.88895 -0.00003 -0.00005 -0.02093 -0.01998 2.86897 D21 -0.14032 -0.00001 0.00006 -0.04141 -0.03956 -0.17988 D22 0.03520 0.00000 0.00006 -0.03848 -0.03766 -0.00246 D23 2.31981 0.00003 0.00001 -0.01288 -0.01127 2.30854 D24 -0.10783 0.00004 -0.00010 0.05881 0.05849 -0.04934 D25 2.96350 0.00001 -0.00008 0.01898 0.01891 2.98241 D26 2.28738 0.00007 -0.00031 0.05859 0.05933 2.34671 D27 -1.62572 0.00009 -0.00013 0.04277 0.04407 -1.58165 D28 2.22983 0.00010 -0.00024 0.11446 0.11382 2.34365 D29 -0.98203 0.00007 -0.00022 0.07463 0.07425 -0.90778 D30 -1.65815 0.00013 -0.00045 0.11423 0.11467 -1.54348 D31 -1.80534 -0.00001 -0.00011 -0.01746 -0.01401 -1.81934 D32 -0.02999 0.00007 0.00029 -0.08492 -0.08140 -0.11139 D33 3.11906 0.00005 0.00030 -0.08568 -0.08175 3.03731 D34 3.14029 -0.00003 0.00000 0.00001 -0.00022 3.14007 D35 0.00616 -0.00004 0.00001 -0.00074 -0.00057 0.00559 D36 0.00210 -0.00002 0.00001 0.00105 -0.00047 0.00163 D37 -3.13203 -0.00003 0.00002 0.00029 -0.00082 -3.13286 D38 -0.09973 0.00004 -0.00010 0.05542 0.05457 -0.04515 D39 -2.16269 0.00003 -0.00012 0.08829 0.08486 -2.07783 D40 -3.08159 0.00001 0.00005 -0.01180 -0.01147 -3.09306 D41 -2.23271 -0.00018 0.00019 -0.12905 -0.12993 -2.36265 D42 -3.03926 0.00006 0.00011 0.02074 0.02103 -3.01823 D43 1.18096 0.00005 0.00008 0.05360 0.05132 1.23229 D44 0.26206 0.00003 0.00025 -0.04649 -0.04501 0.21705 D45 1.11094 -0.00016 0.00039 -0.16374 -0.16347 0.94747 D46 -1.72249 -0.00002 0.00009 -0.02698 -0.02925 -1.75174 D47 0.08304 0.00000 0.00008 -0.03351 -0.03352 0.04951 D48 0.03395 -0.00001 0.00003 -0.01815 -0.01824 0.01570 D49 2.32533 -0.00001 0.00018 -0.12900 -0.12864 2.19669 D50 0.10451 -0.00001 0.00010 -0.04765 -0.04734 0.05717 D51 -0.81591 -0.00004 0.00018 -0.12899 -0.12787 -0.94379 D52 0.12513 0.00001 0.00012 -0.03664 -0.03627 0.08886 D53 -0.00662 0.00001 0.00005 -0.04153 -0.04182 -0.04845 D54 -0.05571 0.00000 0.00001 -0.02616 -0.02654 -0.08225 D55 2.23567 -0.00001 0.00016 -0.13702 -0.13694 2.09874 D56 0.01485 -0.00001 0.00007 -0.05567 -0.05564 -0.04079 D57 -0.90557 -0.00003 0.00015 -0.13701 -0.13617 -1.04174 D58 0.03548 0.00002 0.00009 -0.04465 -0.04457 -0.00910 D59 -2.24202 0.00002 -0.00011 0.09575 0.09528 -2.14674 D60 -2.29111 0.00001 -0.00015 0.11112 0.11056 -2.18055 D61 0.00028 0.00001 0.00000 0.00026 0.00016 0.00044 D62 -2.22054 0.00001 -0.00009 0.08161 0.08146 -2.13909 D63 -3.14097 -0.00002 -0.00001 0.00027 0.00093 -3.14004 D64 -2.19992 0.00003 -0.00007 0.09263 0.09253 -2.10739 D65 0.03396 -0.00002 0.00009 -0.06345 -0.06455 -0.03059 D66 -0.01513 -0.00003 0.00005 -0.04809 -0.04927 -0.06439 D67 2.27626 -0.00003 0.00020 -0.15894 -0.15966 2.11660 D68 0.05544 -0.00003 0.00011 -0.07759 -0.07837 -0.02293 D69 -0.86499 -0.00006 0.00019 -0.15894 -0.15890 -1.02389 D70 0.07606 -0.00001 0.00013 -0.06658 -0.06730 0.00876 D71 0.90208 0.00005 -0.00011 0.09645 0.09520 0.99728 D72 0.85299 0.00004 -0.00015 0.11182 0.11048 0.96347 D73 -3.13881 0.00003 0.00000 0.00096 0.00009 -3.13872 D74 0.92355 0.00003 -0.00009 0.08231 0.08138 1.00494 D75 0.00313 0.00000 -0.00001 0.00097 0.00085 0.00398 D76 0.94418 0.00006 -0.00007 0.09333 0.09245 1.03663 D77 -0.20600 0.00015 -0.00003 -0.02954 -0.02964 -0.23564 D78 -0.25509 0.00014 -0.00008 -0.01417 -0.01436 -0.26944 D79 2.03630 0.00014 0.00007 -0.12503 -0.12475 1.91155 D80 -0.18452 0.00014 -0.00001 -0.04368 -0.04346 -0.22798 D81 -1.10495 0.00011 0.00007 -0.12502 -0.12399 -1.22894 D82 -0.16390 0.00016 0.00000 -0.03266 -0.03239 -0.19629 Item Value Threshold Converged? Maximum Force 0.000848 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.241125 0.001800 NO RMS Displacement 0.039780 0.001200 NO Predicted change in Energy=-5.366333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054800 0.789520 -0.141858 2 6 0 1.081010 1.629383 0.214950 3 6 0 0.844331 -1.362972 0.019970 4 6 0 1.968981 -0.657593 -0.113637 5 1 0 3.027526 1.183891 -0.487734 6 1 0 2.938436 -1.177183 -0.221062 7 6 0 -2.410686 0.458721 0.029522 8 1 0 -2.712569 1.164669 0.815765 9 6 0 -2.819560 -0.802744 0.005872 10 1 0 -3.487294 -1.222276 0.771804 11 1 0 0.848308 -2.461067 0.032310 12 1 0 1.211399 2.718817 0.174498 13 1 0 -2.516254 -1.508703 -0.779819 14 1 0 -1.744079 0.879773 -0.738909 15 1 0 0.096512 1.291369 0.570644 16 1 0 -0.149735 -0.901050 0.122514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334521 0.000000 3 C 2.474802 3.008026 0.000000 4 C 1.449930 2.475221 1.334259 0.000000 5 H 1.105150 2.116874 3.392729 2.156741 0.000000 6 H 2.157546 3.393663 2.116102 1.105150 2.377755 7 C 4.481000 3.687380 3.730120 4.521961 5.510679 8 H 4.877046 3.868873 4.435515 5.108946 5.886270 9 C 5.129962 4.601456 3.706501 4.792231 6.195061 10 H 5.966314 5.414005 4.398639 5.556421 7.058255 11 H 3.471639 4.101133 1.098172 2.128315 4.278453 12 H 2.129224 1.097955 4.101173 3.472334 2.468374 13 H 5.155905 4.876213 3.457517 4.613623 6.169998 14 H 3.846569 3.074556 3.507943 4.067097 4.787880 15 H 2.143456 1.100004 2.812116 2.787980 3.118103 16 H 2.790679 2.815380 1.100933 2.145692 3.848944 6 7 8 9 10 6 H 0.000000 7 C 5.599293 0.000000 8 H 6.204283 1.098942 0.000000 9 C 5.774619 1.326285 2.130279 0.000000 10 H 6.502140 2.129747 2.509908 1.099331 0.000000 11 H 2.466007 4.375639 5.141946 4.025418 4.569344 12 H 4.279946 4.271833 4.268972 5.355228 6.161714 13 H 5.493246 2.130009 3.119511 1.098947 1.852699 14 H 5.140543 1.100970 1.853686 2.131249 3.120844 15 H 3.846697 2.696693 2.822600 3.634246 4.382070 16 H 3.119469 2.639986 3.363913 2.674180 3.415270 11 12 13 14 15 11 H 0.000000 12 H 5.194541 0.000000 13 H 3.589823 5.716472 0.000000 14 H 4.298426 3.598784 2.510527 0.000000 15 H 3.864683 1.854054 4.060874 2.296108 0.000000 16 H 1.854152 3.867664 2.604584 2.540731 2.251256 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 -2.104303 -0.502655 -0.124720 2 6 0 -1.240764 -1.483459 0.145964 3 6 0 -0.615844 1.458851 0.123529 4 6 0 -1.827124 0.916091 -0.012339 5 1 0 -3.129714 -0.743819 -0.458976 6 1 0 -2.721917 1.563384 -0.053721 7 6 0 2.368708 -0.768163 -0.092450 8 1 0 2.595924 -1.556621 0.638563 9 6 0 2.940016 0.428164 -0.054485 10 1 0 3.678020 0.706880 0.711149 11 1 0 -0.474229 2.545008 0.202209 12 1 0 -1.515137 -2.541730 0.044537 13 1 0 2.711406 1.216784 -0.784896 14 1 0 1.631552 -1.048369 -0.860709 15 1 0 -0.210873 -1.300219 0.486196 16 1 0 0.310827 0.865722 0.162648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9571766 1.4807514 1.1587982 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8230992077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.741636843751E-01 A.U. after 12 cycles Convg = 0.2384D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.14D-01 Max=3.53D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.09D-02 Max=2.32D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.40D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.44D-04 Max=3.52D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.00D-05 Max=4.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.15D-06 Max=5.69D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.00D-06 Max=5.19D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.94D-08 Max=4.58D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.22D-08 Max=4.77D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000416833 -0.000456494 -0.000153353 2 6 -0.000697827 0.000521768 0.000227579 3 6 -0.000838164 -0.000835877 0.000212171 4 6 0.000534871 0.000514979 -0.000033222 5 1 -0.000049890 0.000176453 0.000091642 6 1 -0.000031362 0.000005418 0.000004608 7 6 0.000573761 0.000455470 -0.000631071 8 1 0.000370353 -0.000073082 -0.000546932 9 6 -0.000204520 -0.000065928 0.000448241 10 1 0.000441320 -0.000107996 -0.000676618 11 1 -0.000115369 0.000211533 -0.000005058 12 1 -0.000120382 -0.000160351 0.000073948 13 1 -0.000324377 0.000075678 0.000386439 14 1 -0.000894445 -0.000262183 0.001075006 15 1 0.000616152 0.000180748 -0.000250768 16 1 0.000323047 -0.000180138 -0.000222613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075006 RMS 0.000423188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001068050 RMS 0.000143950 Search for a local minimum. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -5.16D-05 DEPred=-5.37D-05 R= 9.61D-01 SS= 1.41D+00 RLast= 8.36D-01 DXNew= 2.5159D+00 2.5075D+00 Trust test= 9.61D-01 RLast= 8.36D-01 DXMaxT set to 2.51D+00 ITU= 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00005 0.00007 0.00011 0.00016 Eigenvalues --- 0.00046 0.00086 0.00519 0.00686 0.00743 Eigenvalues --- 0.00879 0.01001 0.01138 0.01188 0.01405 Eigenvalues --- 0.02317 0.02764 0.02881 0.02894 0.03449 Eigenvalues --- 0.04089 0.04682 0.05110 0.05396 0.05609 Eigenvalues --- 0.06571 0.07481 0.08424 0.18982 0.20868 Eigenvalues --- 0.26080 0.27410 0.30092 0.31437 0.32640 Eigenvalues --- 0.33022 0.34739 0.35396 0.43536 0.49670 Eigenvalues --- 0.60258 0.77304 RFO step: Lambda=-5.29579470D-05 EMin= 2.48209231D-05 Quintic linear search produced a step of 0.23438. Iteration 1 RMS(Cart)= 0.03126733 RMS(Int)= 0.00268181 Iteration 2 RMS(Cart)= 0.00127187 RMS(Int)= 0.00122219 Iteration 3 RMS(Cart)= 0.00001657 RMS(Int)= 0.00122211 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00122211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52188 0.00034 -0.00035 0.00116 0.00077 2.52265 R2 2.73997 0.00020 -0.00006 -0.00028 -0.00014 2.73983 R3 2.08843 -0.00001 0.00003 0.00004 0.00007 2.08850 R4 8.46786 -0.00006 -0.01833 0.01007 -0.00935 8.45851 R5 7.26896 0.00028 0.02147 0.10768 0.13074 7.39971 R6 6.96814 -0.00009 -0.02422 -0.00736 -0.03187 6.93627 R7 7.31111 -0.00031 -0.06693 -0.09110 -0.15931 7.15180 R8 2.07483 -0.00010 0.00000 -0.00054 0.00004 2.07488 R9 5.81007 0.00015 0.02000 0.09074 0.11159 5.92165 R10 2.07871 -0.00038 -0.00043 -0.00111 0.00149 2.08019 R11 2.52138 0.00047 -0.00005 0.00129 -0.00025 2.52113 R12 7.00427 -0.00008 -0.00193 -0.00082 -0.00354 7.00074 R13 8.31222 -0.00034 -0.02387 -0.04429 -0.06880 8.24342 R14 2.07525 -0.00017 0.00010 -0.00080 0.00010 2.07534 R15 6.53376 -0.00006 0.03797 0.05843 0.09719 6.63095 R16 2.08046 -0.00014 -0.00035 -0.00053 0.00111 2.08158 R17 2.08843 -0.00003 0.00003 0.00004 0.00006 2.08849 R18 9.05600 0.00013 -0.00265 0.00795 0.00474 9.06075 R19 8.71848 0.00021 0.04053 0.08272 0.12309 8.84157 R20 2.07670 -0.00039 0.00024 -0.00149 -0.00049 2.07621 R21 2.50632 0.00023 0.00000 -0.00010 0.00015 2.50647 R22 8.07259 -0.00014 -0.02150 0.00458 -0.01772 8.05487 R23 2.08053 -0.00107 0.00080 -0.00466 -0.00186 2.07867 R24 5.09601 0.00028 -0.03502 -0.05099 -0.08388 5.01213 R25 2.07743 -0.00039 0.00042 -0.00236 -0.00057 2.07686 R26 7.60694 -0.00011 0.00111 -0.00682 -0.00709 7.59985 R27 2.07671 -0.00034 0.00032 -0.00116 -0.00094 2.07577 R28 5.05347 0.00012 -0.00481 -0.00549 -0.00975 5.04372 A1 2.18918 0.00006 0.00051 0.00117 0.00061 2.18979 A2 2.09596 -0.00009 -0.00071 -0.00184 0.00054 2.09650 A3 1.99802 0.00003 0.00020 0.00067 -0.00114 1.99688 A4 1.43699 0.00000 0.00035 -0.00371 -0.00326 1.43373 A5 1.53878 -0.00004 -0.00127 -0.00927 -0.01092 1.52786 A6 2.72740 -0.00005 0.00549 0.02560 0.03041 2.75781 A7 2.51890 0.00008 0.00280 0.02392 0.02813 2.54703 A8 2.32050 -0.00014 0.00360 0.00796 0.01025 2.33075 A9 2.12698 0.00011 0.00002 0.00077 -0.00045 2.12653 A10 2.14855 -0.00016 0.00014 -0.00054 0.00065 2.14919 A11 1.81455 0.00002 -0.00016 0.00136 0.00104 1.81559 A12 0.49053 -0.00021 0.00916 0.01096 0.01829 0.50882 A13 0.26648 0.00008 -0.01006 -0.03107 -0.03576 0.23072 A14 1.91730 0.00007 0.00128 0.01041 0.01175 1.92905 A15 2.00766 0.00005 -0.00016 -0.00023 -0.00020 2.00746 A16 0.64852 -0.00014 -0.00480 -0.03493 -0.03997 0.60855 A17 2.55038 -0.00013 -0.00366 -0.00504 -0.00926 2.54112 A18 2.12551 0.00013 -0.00004 0.00071 -0.00086 2.12465 A19 2.15148 -0.00020 0.00022 -0.00051 0.00051 2.15199 A20 1.60443 0.00000 0.00308 0.00113 0.00466 1.60910 A21 0.41213 -0.00010 0.00526 0.00618 0.01079 0.42292 A22 0.40649 0.00005 -0.00224 0.00380 0.00394 0.41043 A23 1.53476 0.00004 0.00015 -0.00892 -0.00905 1.52571 A24 2.00619 0.00007 -0.00018 -0.00021 0.00035 2.00654 A25 0.57648 0.00004 -0.00355 -0.00968 -0.01009 0.56639 A26 2.18889 0.00008 0.00035 0.00211 0.00033 2.18921 A27 1.99921 -0.00001 -0.00001 -0.00069 -0.00006 1.99915 A28 1.66078 -0.00001 -0.00074 0.00412 0.00269 1.66346 A29 1.81198 -0.00003 -0.00039 0.00747 0.00624 1.81822 A30 2.09507 -0.00007 -0.00034 -0.00141 -0.00026 2.09482 A31 2.61540 0.00001 0.00158 0.00004 0.00094 2.61634 A32 2.42194 0.00004 0.00189 0.00197 0.00355 2.42549 A33 1.82729 0.00000 -0.02374 -0.04648 -0.07001 1.75728 A34 1.95708 0.00005 0.00652 0.00410 0.01006 1.96714 A35 0.48917 0.00005 0.00112 -0.00033 0.00075 0.48992 A36 0.34335 0.00002 -0.00228 -0.01278 -0.01423 0.32912 A37 2.20779 0.00010 0.00619 0.00172 0.00731 2.21510 A38 2.14012 0.00001 -0.00028 0.00282 0.00042 2.14054 A39 1.43919 -0.00006 -0.02171 -0.04380 -0.06536 1.37383 A40 2.00425 -0.00016 0.00081 -0.00503 -0.00174 2.00251 A41 1.48418 -0.00001 -0.02144 -0.03311 -0.05427 1.42991 A42 2.44217 0.00010 0.00706 0.00147 0.00720 2.44936 A43 2.13881 0.00014 -0.00054 0.00221 0.00132 2.14013 A44 2.19429 0.00008 0.00486 0.00016 0.00533 2.19962 A45 0.80650 -0.00012 0.02504 0.05446 0.07821 0.88471 A46 0.28915 -0.00001 -0.00204 -0.01322 -0.01457 0.27458 A47 0.99922 -0.00014 0.02146 0.03636 0.05659 1.05581 A48 1.40904 0.00002 -0.00459 -0.00223 -0.00820 1.40084 A49 1.22769 -0.00005 -0.00556 -0.00326 -0.00888 1.21881 A50 2.25993 0.00008 -0.01916 -0.03937 -0.05844 2.20149 A51 0.45597 0.00005 0.00021 -0.00053 -0.00062 0.45535 A52 0.09593 0.00006 -0.00192 -0.01212 -0.01288 0.08305 A53 2.13863 0.00016 -0.00078 0.00468 0.00210 2.14072 A54 1.68183 0.00000 -0.00452 -0.00166 -0.00780 1.67404 A55 2.13965 0.00003 -0.00010 0.00080 0.00006 2.13971 A56 1.29367 0.00001 -0.00338 -0.00157 -0.00746 1.28620 A57 1.97323 -0.00002 -0.01105 -0.01955 -0.02955 1.94367 A58 2.00491 -0.00019 0.00088 -0.00548 -0.00216 2.00276 A59 2.16759 0.00002 -0.01645 -0.02405 -0.04031 2.12728 A60 1.03395 -0.00001 0.01796 0.02191 0.04031 1.07426 A61 0.38943 -0.00001 -0.00096 0.00030 0.00044 0.38987 A62 1.29950 0.00002 0.01749 0.02329 0.04293 1.34244 D1 -0.26222 -0.00007 0.01803 0.05997 0.07712 -0.18509 D2 3.13678 -0.00002 0.00026 -0.00054 0.00015 3.13693 D3 -0.00257 0.00001 -0.00029 -0.00033 -0.00017 -0.00274 D4 2.88717 -0.00008 0.01778 0.05966 0.07590 2.96307 D5 0.00298 -0.00003 0.00001 -0.00084 -0.00107 0.00191 D6 -3.13637 -0.00001 -0.00053 -0.00063 -0.00139 -3.13777 D7 0.23983 -0.00002 -0.00776 -0.02801 -0.03576 0.20407 D8 -2.90853 -0.00001 -0.00768 -0.02673 -0.03423 -2.94276 D9 0.32580 0.00002 -0.01227 -0.04718 -0.05863 0.26717 D10 0.50322 -0.00002 -0.01183 -0.04986 -0.06165 0.44156 D11 -2.90917 -0.00001 -0.00753 -0.02773 -0.03459 -2.94376 D12 0.22566 0.00000 -0.00745 -0.02645 -0.03306 0.19259 D13 -2.82320 0.00003 -0.01204 -0.04690 -0.05746 -2.88066 D14 -2.64578 -0.00001 -0.01159 -0.04958 -0.06049 -2.70627 D15 -0.07328 -0.00004 0.00093 0.00686 0.00704 -0.06624 D16 3.06155 -0.00003 0.00101 0.00814 0.00857 3.07012 D17 0.01270 0.00000 -0.00358 -0.01231 -0.01583 -0.00314 D18 0.19011 -0.00004 -0.00314 -0.01499 -0.01885 0.17126 D19 -0.26585 0.00010 -0.00476 -0.00341 -0.00742 -0.27327 D20 2.86897 0.00011 -0.00468 -0.00213 -0.00589 2.86309 D21 -0.17988 0.00014 -0.00927 -0.02258 -0.03029 -0.21017 D22 -0.00246 0.00009 -0.00883 -0.02526 -0.03331 -0.03577 D23 2.30854 0.00006 -0.00264 0.01571 0.01413 2.32267 D24 -0.04934 0.00001 0.01371 0.04777 0.06157 0.01223 D25 2.98241 -0.00003 0.00443 0.01691 0.02115 3.00356 D26 2.34671 0.00008 0.01391 0.06434 0.08058 2.42729 D27 -1.58165 0.00007 0.01033 0.06371 0.07502 -1.50663 D28 2.34365 0.00002 0.02668 0.09578 0.12246 2.46612 D29 -0.90778 -0.00002 0.01740 0.06492 0.08204 -0.82575 D30 -1.54348 0.00009 0.02688 0.11235 0.14147 -1.40201 D31 -1.81934 0.00017 -0.00328 0.01019 0.00847 -1.81087 D32 -0.11139 0.00021 -0.01908 -0.06029 -0.07582 -0.18721 D33 3.03731 0.00020 -0.01916 -0.06164 -0.07742 2.95989 D34 3.14007 -0.00001 -0.00005 0.00075 0.00060 3.14067 D35 0.00559 -0.00002 -0.00013 -0.00060 -0.00101 0.00458 D36 0.00163 -0.00002 -0.00011 0.00134 -0.00118 0.00045 D37 -3.13286 -0.00003 -0.00019 -0.00001 -0.00278 -3.13564 D38 -0.04515 0.00001 0.01279 0.04373 0.05632 0.01117 D39 -2.07783 -0.00017 0.01989 0.04052 0.05864 -2.01919 D40 -3.09306 0.00002 -0.00269 -0.01062 -0.01278 -3.10584 D41 -2.36265 -0.00012 -0.03045 -0.10309 -0.13530 -2.49795 D42 -3.01823 0.00006 0.00493 0.00638 0.01200 -3.00623 D43 1.23229 -0.00011 0.01203 0.00317 0.01432 1.24660 D44 0.21705 0.00008 -0.01055 -0.04797 -0.05710 0.15996 D45 0.94747 -0.00006 -0.03831 -0.14044 -0.17963 0.76784 D46 -1.75174 -0.00021 -0.00686 -0.04728 -0.05540 -1.80714 D47 0.04951 0.00002 -0.00786 -0.02890 -0.03669 0.01282 D48 0.01570 0.00000 -0.00428 -0.01520 -0.01961 -0.00390 D49 2.19669 0.00007 -0.03015 -0.06357 -0.09371 2.10298 D50 0.05717 0.00001 -0.01110 -0.03925 -0.05020 0.00697 D51 -0.94379 0.00003 -0.02997 -0.06459 -0.09387 -1.03766 D52 0.08886 0.00004 -0.00850 -0.03435 -0.04165 0.04721 D53 -0.04845 -0.00001 -0.00980 -0.03166 -0.04163 -0.09008 D54 -0.08225 -0.00003 -0.00622 -0.01797 -0.02455 -0.10680 D55 2.09874 0.00005 -0.03209 -0.06634 -0.09866 2.00008 D56 -0.04079 -0.00002 -0.01304 -0.04201 -0.05514 -0.09593 D57 -1.04174 0.00000 -0.03192 -0.06736 -0.09882 -1.14056 D58 -0.00910 0.00001 -0.01045 -0.03712 -0.04659 -0.05569 D59 -2.14674 -0.00005 0.02233 0.03504 0.05733 -2.08941 D60 -2.18055 -0.00007 0.02591 0.04873 0.07441 -2.10614 D61 0.00044 0.00001 0.00004 0.00036 0.00030 0.00074 D62 -2.13909 -0.00006 0.01909 0.02469 0.04382 -2.09527 D63 -3.14004 -0.00004 0.00022 -0.00066 0.00014 -3.13990 D64 -2.10739 -0.00003 0.02169 0.02958 0.05237 -2.05502 D65 -0.03059 -0.00003 -0.01513 -0.05145 -0.06719 -0.09777 D66 -0.06439 -0.00005 -0.01155 -0.03775 -0.05011 -0.11450 D67 2.11660 0.00003 -0.03742 -0.08612 -0.12421 1.99239 D68 -0.02293 -0.00003 -0.01837 -0.06180 -0.08070 -0.10363 D69 -1.02389 -0.00001 -0.03724 -0.08714 -0.12437 -1.14826 D70 0.00876 -0.00001 -0.01577 -0.05690 -0.07214 -0.06338 D71 0.99728 -0.00007 0.02231 0.03542 0.05713 1.05441 D72 0.96347 -0.00008 0.02589 0.04912 0.07421 1.03768 D73 -3.13872 -0.00001 0.00002 0.00075 0.00011 -3.13861 D74 1.00494 -0.00007 0.01907 0.02508 0.04362 1.04856 D75 0.00398 -0.00005 0.00020 -0.00027 -0.00006 0.00393 D76 1.03663 -0.00004 0.02167 0.02997 0.05217 1.08880 D77 -0.23564 0.00001 -0.00695 -0.01319 -0.02025 -0.25589 D78 -0.26944 -0.00001 -0.00337 0.00051 -0.00317 -0.27261 D79 1.91155 0.00007 -0.02924 -0.04787 -0.07727 1.83427 D80 -0.22798 0.00000 -0.01019 -0.02354 -0.03376 -0.26174 D81 -1.22894 0.00003 -0.02906 -0.04889 -0.07743 -1.30637 D82 -0.19629 0.00003 -0.00759 -0.01865 -0.02521 -0.22150 Item Value Threshold Converged? Maximum Force 0.001068 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.171479 0.001800 NO RMS Displacement 0.031789 0.001200 NO Predicted change in Energy=-5.007313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.059841 0.791876 -0.108655 2 6 0 1.069899 1.629032 0.209493 3 6 0 0.842409 -1.360452 -0.008171 4 6 0 1.970419 -0.655218 -0.108823 5 1 0 3.050350 1.188353 -0.396991 6 1 0 2.940706 -1.175102 -0.207284 7 6 0 -2.401948 0.454814 0.009061 8 1 0 -2.639570 1.173397 0.805477 9 6 0 -2.819923 -0.803747 0.032910 10 1 0 -3.431834 -1.209986 0.850468 11 1 0 0.845149 -2.458646 -0.015720 12 1 0 1.204990 2.718551 0.193473 13 1 0 -2.580581 -1.521949 -0.763013 14 1 0 -1.791810 0.861566 -0.810846 15 1 0 0.066161 1.288701 0.506858 16 1 0 -0.153130 -0.898637 0.086592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334928 0.000000 3 C 2.474824 3.006018 0.000000 4 C 1.449854 2.475896 1.334127 0.000000 5 H 1.105188 2.117595 3.394494 2.155932 0.000000 6 H 2.157465 3.396585 2.115858 1.105184 2.373590 7 C 4.476050 3.670515 3.717706 4.512611 5.516385 8 H 4.802672 3.784569 4.382533 5.042993 5.815612 9 C 5.135966 4.591330 3.704630 4.794740 6.213967 10 H 5.923332 5.360641 4.362230 5.514739 7.023310 11 H 3.471312 4.100042 1.098223 2.127734 4.278887 12 H 2.129349 1.097979 4.100048 3.472691 2.468908 13 H 5.226422 4.919396 3.508949 4.678759 6.259959 14 H 3.915756 3.133605 3.538469 4.116776 4.870788 15 H 2.144866 1.100791 2.808172 2.789997 3.119679 16 H 2.791629 2.810696 1.101522 2.146369 3.853785 6 7 8 9 10 6 H 0.000000 7 C 5.589936 0.000000 8 H 6.138454 1.098683 0.000000 9 C 5.777582 1.326366 2.130372 0.000000 10 H 6.459824 2.130772 2.512015 1.099029 0.000000 11 H 2.464862 4.362625 5.099938 4.021667 4.538944 12 H 4.281805 4.262454 4.188400 5.350915 6.112707 13 H 5.560013 2.129695 3.119060 1.098450 1.850749 14 H 5.187390 1.099984 1.851604 2.131246 3.121053 15 H 3.852705 2.652307 2.724601 3.596171 4.312479 16 H 3.120035 2.625837 3.315495 2.669021 3.380879 11 12 13 14 15 11 H 0.000000 12 H 5.193902 0.000000 13 H 3.629252 5.764309 0.000000 14 H 4.313883 3.665769 2.511094 0.000000 15 H 3.862968 1.854619 4.064181 2.317509 0.000000 16 H 1.854901 3.865225 2.646292 2.566901 2.238115 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 -2.109164 -0.502405 -0.098392 2 6 0 -1.232471 -1.482166 0.132930 3 6 0 -0.612575 1.459010 0.096104 4 6 0 -1.826965 0.917008 -0.010593 5 1 0 -3.150725 -0.744638 -0.377520 6 1 0 -2.721131 1.565717 -0.043398 7 6 0 2.359142 -0.765322 -0.110241 8 1 0 2.518368 -1.560546 0.630953 9 6 0 2.942214 0.422696 -0.021420 10 1 0 3.623269 0.689162 0.798961 11 1 0 -0.468547 2.546003 0.157712 12 1 0 -1.512478 -2.540829 0.053005 13 1 0 2.781245 1.217738 -0.762089 14 1 0 1.679716 -1.032373 -0.933058 15 1 0 -0.185089 -1.297810 0.417087 16 1 0 0.314284 0.864649 0.128019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9710889 1.4838086 1.1608433 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8600938157 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.741105660885E-01 A.U. after 12 cycles Convg = 0.2091D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.14D-01 Max=3.54D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.34D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.39D-03 Max=2.65D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.47D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.04D-05 Max=4.97D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.15D-06 Max=5.99D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.94D-07 Max=5.19D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.68D-08 Max=4.59D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-08 Max=5.06D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.47D-09 Max=8.36D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000046765 -0.000222591 -0.000035548 2 6 -0.000563920 0.000149009 0.000192092 3 6 -0.001259875 -0.000944658 0.000281075 4 6 0.000624404 0.000725049 0.000014988 5 1 -0.000136765 0.000306781 0.000124146 6 1 -0.000053011 0.000001165 -0.000027539 7 6 0.000188556 0.000126345 -0.000243909 8 1 0.000207123 -0.000003476 -0.000325982 9 6 -0.000100743 0.000138832 0.000395791 10 1 0.000289156 0.000018241 -0.000445734 11 1 -0.000200404 0.000234965 -0.000012261 12 1 -0.000143854 -0.000197853 0.000050836 13 1 -0.000150580 -0.000095847 0.000078815 14 1 -0.000476003 -0.000165366 0.000586441 15 1 0.001077686 0.000309155 -0.000344362 16 1 0.000651464 -0.000379750 -0.000288852 ------------------------------------------------------------------- Cartesian Forces: Max 0.001259875 RMS 0.000397564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000663325 RMS 0.000130267 Search for a local minimum. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -5.31D-05 DEPred=-5.01D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 6.63D-01 DXNew= 4.2170D+00 1.9890D+00 Trust test= 1.06D+00 RLast= 6.63D-01 DXMaxT set to 2.51D+00 ITU= 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00002 0.00004 0.00007 0.00010 0.00020 Eigenvalues --- 0.00047 0.00089 0.00513 0.00675 0.00746 Eigenvalues --- 0.00836 0.00996 0.01114 0.01193 0.01377 Eigenvalues --- 0.02442 0.02842 0.02926 0.02975 0.03566 Eigenvalues --- 0.04107 0.04825 0.05157 0.05516 0.05608 Eigenvalues --- 0.06540 0.07454 0.08370 0.19601 0.20439 Eigenvalues --- 0.26413 0.28419 0.30226 0.31513 0.32830 Eigenvalues --- 0.33356 0.34742 0.35402 0.43801 0.50032 Eigenvalues --- 0.59746 0.77243 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-7.06165565D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.49893 -1.49893 Iteration 1 RMS(Cart)= 0.07734336 RMS(Int)= 0.04537431 Iteration 2 RMS(Cart)= 0.02532892 RMS(Int)= 0.01027285 Iteration 3 RMS(Cart)= 0.00241307 RMS(Int)= 0.00666880 Iteration 4 RMS(Cart)= 0.00003131 RMS(Int)= 0.00666792 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00666792 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52265 -0.00003 0.00115 -0.00104 0.00584 2.52849 R2 2.73983 0.00026 -0.00022 -0.00081 0.00333 2.74316 R3 2.08850 -0.00004 0.00011 0.00022 0.00032 2.08882 R4 8.45851 -0.00011 -0.01402 -0.07728 -0.09782 8.36069 R5 7.39971 0.00004 0.19598 -0.00564 0.19597 7.59568 R6 6.93627 -0.00003 -0.04777 -0.11492 -0.16606 6.77021 R7 7.15180 -0.00018 -0.23880 -0.20833 -0.45187 6.69993 R8 2.07488 -0.00013 0.00007 -0.00051 0.00494 2.07982 R9 5.92165 0.00009 0.16726 0.04780 0.22103 6.14269 R10 2.08019 -0.00061 0.00223 -0.00482 0.00768 2.08787 R11 2.52113 0.00066 -0.00037 0.00209 0.00472 2.52586 R12 7.00074 -0.00016 -0.00530 0.02883 0.01740 7.01814 R13 8.24342 -0.00030 -0.10313 0.07834 -0.02322 8.22020 R14 2.07534 -0.00017 0.00014 -0.00074 0.00592 2.08126 R15 6.63095 -0.00015 0.14568 -0.06231 0.08798 6.71893 R16 2.08158 -0.00037 0.00167 -0.00405 -0.00273 2.07885 R17 2.08849 -0.00004 0.00010 0.00032 0.00041 2.08891 R18 9.06075 0.00012 0.00711 -0.01744 -0.01396 9.04679 R19 8.84157 0.00022 0.18450 -0.03810 0.14344 8.98502 R20 2.07621 -0.00021 -0.00073 0.00014 0.00215 2.07836 R21 2.50647 0.00009 0.00023 -0.00054 -0.00092 2.50555 R22 8.05487 -0.00015 -0.02657 -0.14353 -0.17356 7.88131 R23 2.07867 -0.00065 -0.00279 0.00046 0.00868 2.08735 R24 5.01213 0.00052 -0.12573 -0.11361 -0.23283 4.77930 R25 2.07686 -0.00022 -0.00085 -0.00053 0.00418 2.08105 R26 7.59985 -0.00016 -0.01063 0.09769 0.08121 7.68106 R27 2.07577 -0.00001 -0.00141 0.00147 0.00505 2.08082 R28 5.04372 0.00023 -0.01461 -0.00212 -0.01662 5.02710 A1 2.18979 0.00003 0.00091 0.00385 -0.00086 2.18892 A2 2.09650 -0.00010 0.00081 -0.00674 0.00222 2.09873 A3 1.99688 0.00007 -0.00171 0.00288 -0.00134 1.99553 A4 1.43373 0.00000 -0.00489 0.02206 0.01360 1.44733 A5 1.52786 -0.00003 -0.01636 -0.01216 -0.03721 1.49065 A6 2.75781 -0.00008 0.04558 -0.01665 0.02543 2.78324 A7 2.54703 0.00000 0.04216 -0.00739 0.04556 2.59260 A8 2.33075 -0.00005 0.01536 0.05142 0.06149 2.39224 A9 2.12653 0.00006 -0.00067 0.00071 -0.00018 2.12635 A10 2.14919 -0.00012 0.00097 0.00015 0.00610 2.15529 A11 1.81559 -0.00002 0.00156 -0.05648 -0.05511 1.76048 A12 0.50882 -0.00012 0.02742 0.02082 0.03873 0.54755 A13 0.23072 0.00008 -0.05361 0.05869 0.02407 0.25480 A14 1.92905 0.00003 0.01761 0.01622 0.03896 1.96801 A15 2.00746 0.00006 -0.00030 -0.00085 -0.00593 2.00153 A16 0.60855 -0.00010 -0.05991 0.01827 -0.04323 0.56532 A17 2.54112 -0.00020 -0.01389 -0.07068 -0.09072 2.45040 A18 2.12465 0.00020 -0.00129 0.00138 -0.00197 2.12268 A19 2.15199 -0.00026 0.00077 0.00108 0.00745 2.15944 A20 1.60910 0.00002 0.00699 0.06697 0.07786 1.68696 A21 0.42292 -0.00003 0.01617 -0.00993 0.00775 0.43067 A22 0.41043 0.00000 0.00591 -0.06172 -0.04951 0.36092 A23 1.52571 0.00002 -0.01356 -0.00129 -0.01012 1.51560 A24 2.00654 0.00006 0.00053 -0.00246 -0.00549 2.00106 A25 0.56639 0.00010 -0.01512 -0.02514 -0.03973 0.52666 A26 2.18921 0.00011 0.00049 0.00616 -0.00289 2.18632 A27 1.99915 0.00000 -0.00009 -0.00194 0.00304 2.00218 A28 1.66346 -0.00003 0.00403 -0.02353 -0.02642 1.63704 A29 1.81822 -0.00003 0.00935 0.00729 0.00501 1.82322 A30 2.09482 -0.00010 -0.00038 -0.00422 -0.00015 2.09467 A31 2.61634 0.00003 0.00142 0.02620 0.02697 2.64331 A32 2.42549 0.00002 0.00532 0.00625 0.01353 2.43902 A33 1.75728 -0.00004 -0.10495 -0.02922 -0.13273 1.62455 A34 1.96714 0.00010 0.01508 -0.00079 0.00782 1.97496 A35 0.48992 0.00000 0.00113 0.00583 0.00855 0.49847 A36 0.32912 -0.00006 -0.02133 -0.00530 -0.02148 0.30764 A37 2.21510 0.00010 0.01095 -0.01865 -0.01925 2.19585 A38 2.14054 0.00000 0.00063 0.00122 -0.00815 2.13239 A39 1.37383 -0.00006 -0.09797 -0.08000 -0.17691 1.19691 A40 2.00251 -0.00007 -0.00261 -0.00007 0.00473 2.00723 A41 1.42991 0.00002 -0.08134 -0.02997 -0.11285 1.31706 A42 2.44936 0.00009 0.01079 -0.01352 -0.02898 2.42038 A43 2.14013 0.00007 0.00198 -0.00116 0.00342 2.14356 A44 2.19962 0.00007 0.00799 -0.05336 -0.04720 2.15242 A45 0.88471 -0.00004 0.11723 0.11354 0.22872 1.11343 A46 0.27458 -0.00001 -0.02183 0.01217 -0.00662 0.26797 A47 1.05581 -0.00010 0.08483 0.08787 0.16899 1.22480 A48 1.40084 0.00003 -0.01230 0.01244 -0.01435 1.38649 A49 1.21881 -0.00007 -0.01332 0.00108 -0.01687 1.20194 A50 2.20149 0.00007 -0.08760 0.01194 -0.07786 2.12362 A51 0.45535 0.00008 -0.00093 0.00339 0.00323 0.45858 A52 0.08305 0.00013 -0.01931 0.01591 0.00774 0.09079 A53 2.14072 0.00010 0.00314 -0.00104 0.00268 2.14340 A54 1.67404 0.00001 -0.01169 0.00621 -0.02639 1.64765 A55 2.13971 0.00001 0.00009 0.00060 -0.00958 2.13012 A56 1.28620 0.00005 -0.01119 0.03365 0.00636 1.29256 A57 1.94367 -0.00001 -0.04430 0.06676 0.03018 1.97386 A58 2.00276 -0.00011 -0.00324 0.00044 0.00690 2.00965 A59 2.12728 -0.00004 -0.06042 0.01252 -0.04092 2.08636 A60 1.07426 0.00000 0.06043 -0.07714 -0.00598 1.06828 A61 0.38987 -0.00003 0.00066 -0.02160 -0.02013 0.36975 A62 1.34244 0.00003 0.06436 -0.04583 0.02205 1.36449 D1 -0.18509 -0.00004 0.11560 -0.04381 0.06372 -0.12138 D2 3.13693 -0.00001 0.00023 0.00003 0.00146 3.13839 D3 -0.00274 -0.00001 -0.00026 -0.00150 0.00513 0.00238 D4 2.96307 -0.00008 0.11377 -0.04352 0.06005 3.02312 D5 0.00191 -0.00005 -0.00160 0.00033 -0.00221 -0.00030 D6 -3.13777 -0.00005 -0.00209 -0.00120 0.00146 -3.13631 D7 0.20407 -0.00005 -0.05360 -0.04419 -0.09360 0.11047 D8 -2.94276 -0.00002 -0.05131 -0.04295 -0.09267 -3.03543 D9 0.26717 0.00001 -0.08788 -0.05047 -0.13479 0.13238 D10 0.44156 0.00000 -0.09241 -0.07798 -0.17012 0.27145 D11 -2.94376 -0.00001 -0.05185 -0.04450 -0.09011 -3.03388 D12 0.19259 0.00002 -0.04956 -0.04327 -0.08919 0.10341 D13 -2.88066 0.00005 -0.08613 -0.05078 -0.13131 -3.01197 D14 -2.70627 0.00004 -0.09067 -0.07830 -0.16663 -2.87290 D15 -0.06624 -0.00006 0.01055 -0.04055 -0.02859 -0.09483 D16 3.07012 -0.00003 0.01285 -0.03931 -0.02767 3.04245 D17 -0.00314 0.00000 -0.02373 -0.04683 -0.06979 -0.07292 D18 0.17126 -0.00001 -0.02826 -0.07434 -0.10511 0.06614 D19 -0.27327 0.00002 -0.01112 -0.06337 -0.06328 -0.33655 D20 2.86309 0.00005 -0.00882 -0.06214 -0.06236 2.80073 D21 -0.21017 0.00007 -0.04540 -0.06965 -0.10448 -0.31464 D22 -0.03577 0.00006 -0.04993 -0.09717 -0.13980 -0.17558 D23 2.32267 0.00005 0.02118 0.16219 0.18498 2.50765 D24 0.01223 0.00001 0.09229 0.18274 0.27729 0.28953 D25 3.00356 -0.00001 0.03170 0.00177 0.03191 3.03547 D26 2.42729 0.00007 0.12079 -0.01789 0.11085 2.53815 D27 -1.50663 0.00009 0.11245 0.20914 0.32278 -1.18385 D28 2.46612 0.00005 0.18356 0.22969 0.41510 2.88121 D29 -0.82575 0.00002 0.12297 0.04873 0.16972 -0.65603 D30 -1.40201 0.00011 0.21206 0.02906 0.24866 -1.15335 D31 -1.81087 0.00005 0.01269 -0.15820 -0.13372 -1.94460 D32 -0.18721 0.00024 -0.11364 -0.01548 -0.10605 -0.29325 D33 2.95989 0.00020 -0.11605 -0.01678 -0.10703 2.85286 D34 3.14067 -0.00003 0.00090 0.00085 -0.00045 3.14022 D35 0.00458 -0.00006 -0.00151 -0.00045 -0.00143 0.00315 D36 0.00045 -0.00007 -0.00176 0.00439 -0.00198 -0.00153 D37 -3.13564 -0.00011 -0.00417 0.00309 -0.00296 -3.13860 D38 0.01117 0.00001 0.08442 0.16672 0.25048 0.26164 D39 -2.01919 -0.00006 0.08789 0.16790 0.24991 -1.76928 D40 -3.10584 0.00002 -0.01915 -0.00419 -0.02404 -3.12987 D41 -2.49795 -0.00015 -0.20281 -0.24174 -0.44411 -2.94206 D42 -3.00623 0.00006 0.01799 0.15876 0.17613 -2.83010 D43 1.24660 -0.00001 0.02146 0.15994 0.17556 1.42216 D44 0.15996 0.00008 -0.08559 -0.01214 -0.09839 0.06157 D45 0.76784 -0.00010 -0.26925 -0.24970 -0.51846 0.24939 D46 -1.80714 -0.00014 -0.08305 -0.23616 -0.33584 -2.14298 D47 0.01282 0.00001 -0.05499 -0.09109 -0.14819 -0.13536 D48 -0.00390 -0.00001 -0.02939 -0.05833 -0.08833 -0.09224 D49 2.10298 0.00004 -0.14047 -0.04351 -0.19030 1.91268 D50 0.00697 0.00000 -0.07524 -0.13379 -0.20924 -0.20227 D51 -1.03766 0.00000 -0.14071 -0.04427 -0.18656 -1.22422 D52 0.04721 0.00006 -0.06243 -0.07756 -0.14530 -0.09809 D53 -0.09008 0.00000 -0.06240 -0.14643 -0.20787 -0.29795 D54 -0.10680 -0.00002 -0.03680 -0.11367 -0.14801 -0.25482 D55 2.00008 0.00003 -0.14788 -0.09886 -0.24998 1.75010 D56 -0.09593 -0.00001 -0.08265 -0.18913 -0.26892 -0.36485 D57 -1.14056 -0.00002 -0.14812 -0.09961 -0.24624 -1.38680 D58 -0.05569 0.00005 -0.06984 -0.13291 -0.20498 -0.26067 D59 -2.08941 -0.00003 0.08593 -0.04848 0.03831 -2.05111 D60 -2.10614 -0.00004 0.11153 -0.01572 0.09816 -2.00798 D61 0.00074 0.00001 0.00046 -0.00091 -0.00381 -0.00306 D62 -2.09527 -0.00004 0.06568 -0.09118 -0.02274 -2.11801 D63 -3.13990 -0.00004 0.00022 -0.00166 -0.00006 -3.13996 D64 -2.05502 0.00002 0.07850 -0.03496 0.04119 -2.01383 D65 -0.09777 -0.00002 -0.10071 -0.22322 -0.32040 -0.41817 D66 -0.11450 -0.00004 -0.07510 -0.19046 -0.26054 -0.37504 D67 1.99239 0.00001 -0.18618 -0.17564 -0.36251 1.62988 D68 -0.10363 -0.00003 -0.12096 -0.26592 -0.38144 -0.48507 D69 -1.14826 -0.00004 -0.18642 -0.17640 -0.35877 -1.50702 D70 -0.06338 0.00003 -0.10814 -0.20970 -0.31751 -0.38089 D71 1.05441 0.00000 0.08563 -0.04777 0.03586 1.09027 D72 1.03768 -0.00002 0.11124 -0.01501 0.09572 1.13340 D73 -3.13861 0.00003 0.00016 -0.00020 -0.00625 3.13832 D74 1.04856 -0.00001 0.06538 -0.09047 -0.02519 1.02337 D75 0.00393 -0.00002 -0.00008 -0.00095 -0.00251 0.00142 D76 1.08880 0.00005 0.07820 -0.03425 0.03875 1.12755 D77 -0.25589 0.00006 -0.03035 -0.13830 -0.16565 -0.42154 D78 -0.27261 0.00004 -0.00475 -0.10554 -0.10580 -0.37841 D79 1.83427 0.00009 -0.11583 -0.09072 -0.20777 1.62651 D80 -0.26174 0.00005 -0.05060 -0.18100 -0.22670 -0.48844 D81 -1.30637 0.00005 -0.11607 -0.09147 -0.20402 -1.51039 D82 -0.22150 0.00011 -0.03779 -0.12477 -0.16277 -0.38426 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.424551 0.001800 NO RMS Displacement 0.098247 0.001200 NO Predicted change in Energy=-4.674697D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043552 0.796117 -0.016574 2 6 0 1.010036 1.599922 0.259168 3 6 0 0.854978 -1.374999 -0.105391 4 6 0 1.976894 -0.649078 -0.135576 5 1 0 3.052452 1.219944 -0.172492 6 1 0 2.954988 -1.147895 -0.263750 7 6 0 -2.367095 0.459102 -0.099771 8 1 0 -2.502709 1.280914 0.618444 9 6 0 -2.800788 -0.769998 0.143491 10 1 0 -3.318802 -1.046484 1.075130 11 1 0 0.874134 -2.471875 -0.202774 12 1 0 1.128520 2.691223 0.338752 13 1 0 -2.662519 -1.591566 -0.576498 14 1 0 -1.844831 0.735903 -1.032892 15 1 0 -0.018465 1.233937 0.429291 16 1 0 -0.149219 -0.942611 0.016270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338018 0.000000 3 C 2.476761 3.001183 0.000000 4 C 1.451617 2.479644 1.336625 0.000000 5 H 1.105358 2.121834 3.401047 2.156717 0.000000 6 H 2.161248 3.406872 2.118181 1.105402 2.371600 7 C 4.424287 3.582642 3.707522 4.483256 5.473176 8 H 4.615926 3.545451 4.341875 4.935611 5.611516 9 C 5.093719 4.489129 3.713839 4.787353 6.190326 10 H 5.774240 5.138881 4.349942 5.446846 6.876491 11 H 3.475915 4.100169 1.101357 2.131475 4.286667 12 H 2.134237 1.100596 4.099543 3.478841 2.475388 13 H 5.306755 4.936759 3.555507 4.754666 6.381904 14 H 4.019459 3.250571 3.550371 4.162803 4.995794 15 H 2.154622 1.104853 2.802737 2.801121 3.129356 16 H 2.798661 2.804879 1.100079 2.151645 3.868200 6 7 8 9 10 6 H 0.000000 7 C 5.561825 0.000000 8 H 6.038529 1.099818 0.000000 9 C 5.782526 1.325878 2.126188 0.000000 10 H 6.415865 2.133759 2.508257 1.101242 0.000000 11 H 2.467102 4.371132 5.114772 4.064644 4.609282 12 H 4.293928 4.170611 3.905512 5.240004 5.855885 13 H 5.643672 2.125978 3.115216 1.101125 1.858950 14 H 5.213303 1.104579 1.859234 2.136697 3.129418 15 H 3.872318 2.529099 2.491878 3.440750 4.063207 16 H 3.123564 2.626259 3.293265 2.660225 3.343386 11 12 13 14 15 11 H 0.000000 12 H 5.197648 0.000000 13 H 3.663676 5.792404 0.000000 14 H 4.286223 3.813856 2.508789 0.000000 15 H 3.863843 1.856733 3.998262 2.391992 0.000000 16 H 1.853073 3.865406 2.662553 2.606386 2.219244 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 -2.084732 -0.540509 -0.032449 2 6 0 -1.150143 -1.482812 0.137554 3 6 0 -0.644906 1.473685 0.032870 4 6 0 -1.846646 0.891432 -0.025183 5 1 0 -3.140534 -0.825907 -0.192593 6 1 0 -2.759885 1.512093 -0.077054 7 6 0 2.331531 -0.721430 -0.227912 8 1 0 2.382317 -1.615904 0.410004 9 6 0 2.915567 0.420203 0.109029 10 1 0 3.483052 0.546838 1.044261 11 1 0 -0.533577 2.569401 0.033606 12 1 0 -1.397783 -2.555101 0.124037 13 1 0 2.862077 1.314912 -0.530588 14 1 0 1.759757 -0.847739 -1.164510 15 1 0 -0.081566 -1.258225 0.306087 16 1 0 0.302120 0.916215 0.083292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9543127 1.5109108 1.1799652 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.0588940305 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.741766528765E-01 A.U. after 12 cycles Convg = 0.4188D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.13D-01 Max=3.58D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.08D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.39D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.28D-04 Max=3.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.99D-05 Max=4.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.31D-06 Max=6.62D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.92D-07 Max=5.11D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.38D-08 Max=4.52D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-08 Max=6.14D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.35D-09 Max=7.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.46 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003563372 0.000280429 0.000677254 2 6 0.001131006 -0.001096086 0.000176282 3 6 0.002377561 -0.002194600 -0.000203145 4 6 -0.002871100 0.000949200 0.000275647 5 1 -0.000673412 0.000467089 0.000186634 6 1 -0.000449142 0.000294838 0.000078761 7 6 0.001000035 0.001943631 -0.001206802 8 1 0.000496720 0.000037077 -0.001267907 9 6 0.000146519 -0.002056961 -0.000605755 10 1 0.000922769 0.000266448 -0.002197642 11 1 0.000062403 0.002205284 0.000180365 12 1 -0.000028740 -0.002077823 -0.000275946 13 1 -0.000832597 0.000573150 0.001805377 14 1 -0.002164289 -0.000877406 0.003488029 15 1 0.004108019 0.000761695 -0.000901971 16 1 0.000337621 0.000524034 -0.000209179 ------------------------------------------------------------------- Cartesian Forces: Max 0.004108019 RMS 0.001477873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003806568 RMS 0.000630437 Search for a local minimum. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 6.61D-05 DEPred=-4.67D-05 R=-1.41D+00 Trust test=-1.41D+00 RLast= 1.87D+00 DXMaxT set to 1.25D+00 ITU= -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 ITU= 1 1 0 Eigenvalues --- -0.00001 0.00006 0.00018 0.00020 0.00035 Eigenvalues --- 0.00074 0.00096 0.00552 0.00665 0.00746 Eigenvalues --- 0.00868 0.00992 0.01055 0.01217 0.01344 Eigenvalues --- 0.02614 0.02986 0.03021 0.03183 0.03891 Eigenvalues --- 0.04237 0.05090 0.05274 0.05544 0.05675 Eigenvalues --- 0.06306 0.07426 0.08389 0.19728 0.20854 Eigenvalues --- 0.26510 0.28320 0.30644 0.30902 0.32873 Eigenvalues --- 0.33537 0.34673 0.35385 0.44180 0.51135 Eigenvalues --- 0.56326 0.76442 Use linear search instead of GDIIS. RFO step: Lambda=-1.76411034D-04 EMin=-1.21406332D-05 Quintic linear search produced a step of -0.51750. Iteration 1 RMS(Cart)= 0.03621124 RMS(Int)= 0.00294628 Iteration 2 RMS(Cart)= 0.00112157 RMS(Int)= 0.00247433 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00247432 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00247432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52849 -0.00340 -0.00302 -0.00276 -0.00725 2.52124 R2 2.74316 -0.00144 -0.00172 -0.00193 -0.00521 2.73795 R3 2.08882 -0.00046 -0.00017 -0.00012 -0.00029 2.08854 R4 8.36069 -0.00162 0.05062 0.02474 0.07691 8.43760 R5 7.59568 -0.00051 -0.10141 0.10516 0.00158 7.59726 R6 6.77021 0.00016 0.08593 0.03626 0.12308 6.89329 R7 6.69993 -0.00001 0.23384 -0.04875 0.18656 6.88649 R8 2.07982 -0.00149 -0.00256 -0.00298 -0.00770 2.07212 R9 6.14269 0.00078 -0.11439 0.11919 0.00301 6.14570 R10 2.08787 -0.00209 -0.00397 -0.00671 -0.01302 2.07485 R11 2.52586 -0.00146 -0.00244 -0.00066 -0.00454 2.52131 R12 7.01814 0.00043 -0.00901 0.01793 0.01108 7.02922 R13 8.22020 -0.00062 0.01202 -0.00096 0.01035 8.23055 R14 2.08126 -0.00189 -0.00306 -0.00370 -0.00896 2.07230 R15 6.71893 0.00100 -0.04553 0.07249 0.02528 6.74422 R16 2.07885 0.00020 0.00141 -0.00059 0.00214 2.08099 R17 2.08891 -0.00054 -0.00021 -0.00015 -0.00036 2.08855 R18 9.04679 -0.00098 0.00722 0.02088 0.02917 9.07596 R19 8.98502 -0.00047 -0.07423 0.08944 0.01658 9.00159 R20 2.07836 -0.00075 -0.00111 -0.00150 -0.00359 2.07476 R21 2.50555 0.00078 0.00048 0.00028 0.00114 2.50668 R22 7.88131 -0.00064 0.08982 0.05179 0.14295 8.02426 R23 2.08735 -0.00381 -0.00449 -0.00642 -0.01526 2.07209 R24 4.77930 0.00206 0.12049 0.01904 0.13804 4.91734 R25 2.08105 -0.00183 -0.00216 -0.00341 -0.00717 2.07388 R26 7.68106 -0.00029 -0.04203 0.00768 -0.03259 7.64847 R27 2.08082 -0.00137 -0.00262 -0.00246 -0.00765 2.07318 R28 5.02710 0.00039 0.00860 0.02053 0.02969 5.05679 A1 2.18892 0.00003 0.00045 0.00216 0.00462 2.19354 A2 2.09873 -0.00021 -0.00115 -0.00485 -0.00893 2.08979 A3 1.99553 0.00017 0.00069 0.00269 0.00431 1.99984 A4 1.44733 0.00005 -0.00704 -0.00873 -0.01438 1.43295 A5 1.49065 -0.00008 0.01926 -0.01791 0.00423 1.49487 A6 2.78324 -0.00028 -0.01316 0.01766 0.00514 2.78838 A7 2.59260 0.00013 -0.02358 0.02593 -0.00171 2.59088 A8 2.39224 0.00035 -0.03182 -0.00532 -0.03574 2.35649 A9 2.12635 -0.00045 0.00009 0.00146 0.00076 2.12711 A10 2.15529 0.00014 -0.00316 -0.00393 -0.00718 2.14811 A11 1.76048 0.00009 0.02852 0.00630 0.03515 1.79563 A12 0.54755 -0.00073 -0.02004 -0.00097 -0.01762 0.52993 A13 0.25480 0.00025 -0.01246 -0.01179 -0.02930 0.22550 A14 1.96801 0.00018 -0.02016 0.01992 -0.00152 1.96650 A15 2.00153 0.00031 0.00307 0.00248 0.00643 2.00796 A16 0.56532 -0.00069 0.02237 -0.03201 -0.00859 0.55673 A17 2.45040 -0.00013 0.04695 -0.01402 0.03503 2.48542 A18 2.12268 0.00004 0.00102 0.00237 0.00396 2.12664 A19 2.15944 -0.00034 -0.00386 -0.00438 -0.01088 2.14857 A20 1.68696 0.00015 -0.04029 0.00430 -0.03745 1.64950 A21 0.43067 -0.00040 -0.00401 0.00077 -0.00422 0.42645 A22 0.36092 0.00008 0.02562 0.01366 0.03571 0.39664 A23 1.51560 0.00016 0.00524 -0.00924 -0.00598 1.50961 A24 2.00106 0.00030 0.00284 0.00202 0.00692 2.00798 A25 0.52666 -0.00001 0.02056 -0.00404 0.01804 0.54471 A26 2.18632 0.00034 0.00149 0.00434 0.00907 2.19539 A27 2.00218 -0.00017 -0.00157 -0.00225 -0.00553 1.99665 A28 1.63704 0.00016 0.01367 0.00546 0.02163 1.65867 A29 1.82322 0.00010 -0.00259 0.00858 0.01030 1.83353 A30 2.09467 -0.00017 0.00008 -0.00209 -0.00353 2.09114 A31 2.64331 0.00002 -0.01396 -0.00217 -0.01610 2.62721 A32 2.43902 0.00010 -0.00700 0.00001 -0.00765 2.43136 A33 1.62455 -0.00032 0.06869 -0.04060 0.02757 1.65212 A34 1.97496 0.00003 -0.00405 0.00461 0.00308 1.97804 A35 0.49847 -0.00053 -0.00442 -0.00245 -0.00747 0.49100 A36 0.30764 -0.00053 0.01112 -0.00696 0.00331 0.31095 A37 2.19585 -0.00030 0.00996 0.00174 0.01596 2.21181 A38 2.13239 0.00041 0.00422 0.00545 0.01315 2.14554 A39 1.19691 0.00001 0.09155 -0.04194 0.04947 1.24639 A40 2.00723 -0.00045 -0.00245 -0.00457 -0.00951 1.99772 A41 1.31706 0.00020 0.05840 -0.03327 0.02587 1.34292 A42 2.42038 -0.00046 0.01500 -0.00632 0.01822 2.43859 A43 2.14356 0.00004 -0.00177 -0.00088 -0.00364 2.13992 A44 2.15242 -0.00032 0.02443 0.00696 0.03212 2.18454 A45 1.11343 0.00001 -0.11836 0.04607 -0.07231 1.04112 A46 0.26797 -0.00014 0.00342 -0.01350 -0.01125 0.25671 A47 1.22480 -0.00016 -0.08745 0.02646 -0.06014 1.16466 A48 1.38649 -0.00035 0.00743 -0.01219 0.00060 1.38709 A49 1.20194 -0.00027 0.00873 -0.00820 0.00211 1.20405 A50 2.12362 0.00009 0.04029 -0.02432 0.01703 2.14065 A51 0.45858 -0.00031 -0.00167 -0.00150 -0.00353 0.45505 A52 0.09079 -0.00016 -0.00400 -0.00636 -0.01479 0.07600 A53 2.14340 0.00029 -0.00139 0.00022 -0.00180 2.14160 A54 1.64765 -0.00060 0.01366 -0.01495 0.00630 1.65395 A55 2.13012 0.00018 0.00496 0.00520 0.01471 2.14484 A56 1.29256 -0.00044 -0.00329 -0.01576 -0.01271 1.27985 A57 1.97386 0.00023 -0.01562 0.00039 -0.01792 1.95594 A58 2.00965 -0.00047 -0.00357 -0.00541 -0.01290 1.99675 A59 2.08636 0.00016 0.02118 -0.00319 0.01450 2.10086 A60 1.06828 0.00039 0.00310 0.02057 0.01957 1.08785 A61 0.36975 -0.00015 0.01042 0.00116 0.01171 0.38145 A62 1.36449 0.00037 -0.01141 0.02332 0.01138 1.37587 D1 -0.12138 -0.00026 -0.03297 0.03550 0.00494 -0.11644 D2 3.13839 -0.00008 -0.00075 0.00014 0.00003 3.13842 D3 0.00238 -0.00003 -0.00265 -0.00270 -0.00723 -0.00484 D4 3.02312 -0.00043 -0.03108 0.03643 0.00836 3.03148 D5 -0.00030 -0.00025 0.00114 0.00106 0.00345 0.00315 D6 -3.13631 -0.00020 -0.00076 -0.00178 -0.00381 -3.14012 D7 0.11047 -0.00008 0.04844 -0.01429 0.03183 0.14230 D8 -3.03543 -0.00005 0.04796 -0.01319 0.03411 -3.00132 D9 0.13238 -0.00007 0.06976 -0.03411 0.03463 0.16701 D10 0.27145 -0.00022 0.08804 -0.04076 0.04709 0.31853 D11 -3.03388 0.00008 0.04663 -0.01518 0.02855 -3.00533 D12 0.10341 0.00012 0.04615 -0.01408 0.03083 0.13424 D13 -3.01197 0.00009 0.06795 -0.03500 0.03134 -2.98062 D14 -2.87290 -0.00006 0.08623 -0.04165 0.04380 -2.82910 D15 -0.09483 -0.00010 0.01480 0.00879 0.02192 -0.07291 D16 3.04245 -0.00006 0.01432 0.00989 0.02421 3.06666 D17 -0.07292 -0.00009 0.03612 -0.01103 0.02472 -0.04820 D18 0.06614 -0.00024 0.05440 -0.01768 0.03718 0.10332 D19 -0.33655 0.00032 0.03275 0.00571 0.03340 -0.30316 D20 2.80073 0.00035 0.03227 0.00681 0.03568 2.83641 D21 -0.31464 0.00033 0.05407 -0.01411 0.03619 -0.27845 D22 -0.17558 0.00018 0.07235 -0.02076 0.04865 -0.12693 D23 2.50765 0.00052 -0.09573 0.03080 -0.06596 2.44169 D24 0.28953 0.00023 -0.14350 0.04612 -0.09911 0.19042 D25 3.03547 0.00004 -0.01651 0.01229 -0.00337 3.03210 D26 2.53815 -0.00008 -0.05737 0.06973 0.00941 2.54756 D27 -1.18385 0.00049 -0.16704 0.07418 -0.09351 -1.27736 D28 2.88121 0.00019 -0.21481 0.08950 -0.12666 2.75455 D29 -0.65603 0.00001 -0.08783 0.05566 -0.03092 -0.68695 D30 -1.15335 -0.00011 -0.12868 0.11311 -0.01814 -1.17149 D31 -1.94460 0.00015 0.06920 0.00383 0.06981 -1.87479 D32 -0.29325 0.00037 0.05488 -0.04265 0.00533 -0.28792 D33 2.85286 0.00033 0.05539 -0.04380 0.00294 2.85580 D34 3.14022 -0.00005 0.00023 0.00167 0.00269 -3.14028 D35 0.00315 -0.00008 0.00074 0.00052 0.00030 0.00344 D36 -0.00153 0.00011 0.00103 0.00421 0.00424 0.00271 D37 -3.13860 0.00007 0.00153 0.00306 0.00185 -3.13676 D38 0.26164 0.00021 -0.12962 0.04176 -0.08868 0.17296 D39 -1.76928 0.00001 -0.12933 0.04253 -0.08559 -1.85487 D40 -3.12987 -0.00002 0.01244 -0.01042 0.00296 -3.12692 D41 -2.94206 -0.00004 0.22983 -0.18094 0.04715 -2.89491 D42 -2.83010 0.00017 -0.09115 0.00181 -0.08904 -2.91914 D43 1.42216 -0.00002 -0.09085 0.00258 -0.08595 1.33621 D44 0.06157 -0.00006 0.05092 -0.05037 0.00260 0.06417 D45 0.24939 -0.00008 0.26830 -0.22089 0.04679 0.29617 D46 -2.14298 -0.00093 0.17380 -0.08079 0.10150 -2.04148 D47 -0.13536 -0.00007 0.07669 -0.02766 0.04984 -0.08553 D48 -0.09224 -0.00004 0.04571 -0.01424 0.03161 -0.06062 D49 1.91268 -0.00012 0.09848 -0.04772 0.05329 1.96597 D50 -0.20227 -0.00007 0.10828 -0.03636 0.07207 -0.13020 D51 -1.22422 -0.00007 0.09654 -0.04957 0.04805 -1.17617 D52 -0.09809 -0.00006 0.07519 -0.03481 0.04330 -0.05478 D53 -0.29795 0.00013 0.10757 -0.03244 0.07494 -0.22301 D54 -0.25482 0.00015 0.07660 -0.01902 0.05672 -0.19810 D55 1.75010 0.00008 0.12937 -0.05250 0.07840 1.82850 D56 -0.36485 0.00013 0.13917 -0.04114 0.09718 -0.26767 D57 -1.38680 0.00012 0.12743 -0.05435 0.07315 -1.31365 D58 -0.26067 0.00014 0.10608 -0.03960 0.06841 -0.19226 D59 -2.05111 0.00007 -0.01982 0.02021 -0.00020 -2.05131 D60 -2.00798 0.00009 -0.05080 0.03363 -0.01842 -2.02640 D61 -0.00306 0.00002 0.00197 0.00014 0.00326 0.00020 D62 -2.11801 0.00007 0.01177 0.01150 0.02204 -2.09597 D63 -3.13996 0.00006 0.00003 -0.00170 -0.00199 3.14123 D64 -2.01383 0.00008 -0.02132 0.01305 -0.00673 -2.02056 D65 -0.41817 0.00024 0.16581 -0.04780 0.11548 -0.30269 D66 -0.37504 0.00027 0.13483 -0.03438 0.09725 -0.27779 D67 1.62988 0.00019 0.18760 -0.06786 0.11893 1.74881 D68 -0.48507 0.00024 0.19740 -0.05651 0.13771 -0.34736 D69 -1.50702 0.00024 0.18566 -0.06971 0.11368 -1.39334 D70 -0.38089 0.00025 0.16431 -0.05496 0.10894 -0.27195 D71 1.09027 0.00003 -0.01856 0.02223 0.00411 1.09438 D72 1.13340 0.00006 -0.04953 0.03565 -0.01412 1.11929 D73 3.13832 -0.00001 0.00323 0.00216 0.00756 -3.13730 D74 1.02337 0.00004 0.01303 0.01352 0.02634 1.04971 D75 0.00142 0.00003 0.00130 0.00032 0.00232 0.00374 D76 1.12755 0.00005 -0.02005 0.01507 -0.00242 1.12513 D77 -0.42154 0.00041 0.08573 -0.01696 0.06843 -0.35311 D78 -0.37841 0.00044 0.05475 -0.00354 0.05021 -0.32820 D79 1.62651 0.00037 0.10752 -0.03703 0.07189 1.69839 D80 -0.48844 0.00041 0.11732 -0.02567 0.09067 -0.39778 D81 -1.51039 0.00041 0.10558 -0.03887 0.06664 -1.44375 D82 -0.38426 0.00043 0.08423 -0.02412 0.06190 -0.32236 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.145878 0.001800 NO RMS Displacement 0.036553 0.001200 NO Predicted change in Energy=-9.139906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060053 0.796438 -0.041863 2 6 0 1.049863 1.622474 0.236031 3 6 0 0.849569 -1.365378 -0.080059 4 6 0 1.973581 -0.647686 -0.120786 5 1 0 3.068677 1.207564 -0.229306 6 1 0 2.948150 -1.158399 -0.225082 7 6 0 -2.391311 0.448248 -0.056833 8 1 0 -2.544915 1.236011 0.692337 9 6 0 -2.821545 -0.795862 0.106376 10 1 0 -3.361947 -1.123496 1.003603 11 1 0 0.859356 -2.460069 -0.144224 12 1 0 1.186754 2.709415 0.282693 13 1 0 -2.667977 -1.582439 -0.642820 14 1 0 -1.854946 0.774864 -0.955697 15 1 0 0.027395 1.273876 0.432405 16 1 0 -0.149631 -0.913007 0.018053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334183 0.000000 3 C 2.477938 3.011194 0.000000 4 C 1.448862 2.476732 1.334221 0.000000 5 H 1.105207 2.112888 3.400992 2.157073 0.000000 6 H 2.154919 3.398437 2.113745 1.105211 2.369035 7 C 4.464986 3.647774 3.713903 4.500827 5.515231 8 H 4.683802 3.644173 4.345841 4.962488 5.688817 9 C 5.136866 4.566504 3.719702 4.802791 6.230659 10 H 5.846129 5.252960 4.355421 5.473436 6.950311 11 H 3.472317 4.104637 1.096614 2.127623 4.282507 12 H 2.127784 1.096520 4.104780 3.471602 2.461571 13 H 5.326769 4.986600 3.568885 4.763439 6.392519 14 H 4.020295 3.252164 3.558338 4.168734 4.995691 15 H 2.141162 1.097964 2.811450 2.790352 3.113142 16 H 2.794368 2.813355 1.101211 2.144226 3.862061 6 7 8 9 10 6 H 0.000000 7 C 5.578483 0.000000 8 H 6.062064 1.097917 0.000000 9 C 5.790569 1.326479 2.132693 0.000000 10 H 6.428702 2.130032 2.516287 1.097449 0.000000 11 H 2.462508 4.362657 5.094104 4.047397 4.574202 12 H 4.280226 4.246258 4.032875 5.327712 5.991794 13 H 5.647584 2.131575 3.121129 1.097078 1.844703 14 H 5.228866 1.096504 1.845191 2.128260 3.116677 15 H 3.857339 2.602145 2.585687 3.536463 4.190620 16 H 3.116983 2.623690 3.287905 2.675939 3.366687 11 12 13 14 15 11 H 0.000000 12 H 5.197404 0.000000 13 H 3.668911 5.842562 0.000000 14 H 4.300083 3.811566 2.513123 0.000000 15 H 3.868721 1.851296 4.071815 2.391453 0.000000 16 H 1.854128 3.870129 2.688300 2.589439 2.232820 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 -2.107589 -0.512950 -0.050026 2 6 0 -1.209818 -1.483635 0.128362 3 6 0 -0.622841 1.468624 0.045191 4 6 0 -1.832539 0.909165 -0.016312 5 1 0 -3.165539 -0.772315 -0.236985 6 1 0 -2.732991 1.549220 -0.048036 7 6 0 2.349348 -0.746788 -0.180910 8 1 0 2.413473 -1.607470 0.497718 9 6 0 2.943810 0.412827 0.066992 10 1 0 3.541998 0.591505 0.969566 11 1 0 -0.489093 2.556793 0.068857 12 1 0 -1.488273 -2.543607 0.092612 13 1 0 2.879563 1.272335 -0.611756 14 1 0 1.755259 -0.924849 -1.085163 15 1 0 -0.146230 -1.288591 0.318787 16 1 0 0.309605 0.883522 0.074610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9656423 1.4873164 1.1636666 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8967216755 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.740435844324E-01 A.U. after 11 cycles Convg = 0.7039D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.13D-01 Max=3.57D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.37D-03 Max=2.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.35D-04 Max=3.45D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.94D-05 Max=4.83D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.13D-06 Max=6.33D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.79D-07 Max=4.91D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.37D-08 Max=4.53D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.08D-08 Max=5.09D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.39D-09 Max=7.91D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000864098 0.000020873 -0.000175497 2 6 -0.000370354 0.000135999 -0.000113071 3 6 -0.001355084 0.000827726 0.000183800 4 6 0.001254811 -0.000190924 0.000051811 5 1 0.000223090 -0.000162814 -0.000031315 6 1 0.000168065 -0.000099254 -0.000059065 7 6 -0.000651789 -0.000934801 0.000523053 8 1 -0.000181457 -0.000030123 0.000470034 9 6 -0.000074090 0.000972034 0.000661870 10 1 -0.000313102 -0.000098468 0.000709058 11 1 -0.000104855 -0.000733972 -0.000072730 12 1 0.000049465 0.000858585 0.000132417 13 1 0.000344156 -0.000361759 -0.000875290 14 1 0.000871353 0.000445470 -0.001419078 15 1 -0.000947132 -0.000215302 0.000189171 16 1 0.000222824 -0.000433270 -0.000175169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419078 RMS 0.000570203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001519468 RMS 0.000225739 Search for a local minimum. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -6.70D-05 DEPred=-9.14D-05 R= 7.33D-01 SS= 1.41D+00 RLast= 1.35D+00 DXNew= 2.1085D+00 4.0406D+00 Trust test= 7.33D-01 RLast= 1.35D+00 DXMaxT set to 2.11D+00 ITU= 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00007 -0.00002 0.00003 0.00007 0.00008 Eigenvalues --- 0.00047 0.00086 0.00535 0.00653 0.00731 Eigenvalues --- 0.00818 0.00983 0.01041 0.01189 0.01311 Eigenvalues --- 0.02607 0.02936 0.02995 0.03099 0.03819 Eigenvalues --- 0.04203 0.05015 0.05249 0.05537 0.05661 Eigenvalues --- 0.06384 0.07451 0.08369 0.20380 0.21021 Eigenvalues --- 0.26816 0.28989 0.31355 0.31705 0.33410 Eigenvalues --- 0.33886 0.34758 0.35436 0.44699 0.51465 Eigenvalues --- 0.58698 0.76782 RFO step: Lambda=-1.67531865D-04 EMin=-6.64423876D-05 Quintic linear search produced a step of 0.82172. Iteration 1 RMS(Cart)= 0.06152701 RMS(Int)= 0.02305788 Iteration 2 RMS(Cart)= 0.00803844 RMS(Int)= 0.00521632 Iteration 3 RMS(Cart)= 0.00023854 RMS(Int)= 0.00516306 Iteration 4 RMS(Cart)= 0.00000834 RMS(Int)= 0.00516305 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00516305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52124 0.00096 -0.00116 0.00266 0.00667 2.52791 R2 2.73795 0.00052 -0.00154 0.00239 0.00519 2.74314 R3 2.08854 0.00015 0.00003 0.00024 0.00027 2.08881 R4 8.43760 0.00050 -0.01718 0.00368 -0.01709 8.42051 R5 7.59726 0.00006 0.16233 0.01404 0.17909 7.77635 R6 6.89329 -0.00001 -0.03531 -0.02177 -0.05906 6.83423 R7 6.88649 0.00005 -0.21801 -0.00519 -0.22526 6.66123 R8 2.07212 0.00062 -0.00227 0.00453 0.00824 2.08036 R9 6.14570 -0.00030 0.18410 0.00222 0.18879 6.33449 R10 2.07485 0.00050 -0.00439 0.00706 0.00927 2.08412 R11 2.52131 0.00069 0.00015 0.00141 0.00456 2.52587 R12 7.02922 -0.00022 0.02340 0.00309 0.02210 7.05132 R13 8.23055 0.00014 -0.01057 0.01680 0.00733 8.23788 R14 2.07230 0.00065 -0.00250 0.00493 0.00748 2.07977 R15 6.74422 -0.00041 0.09307 -0.04397 0.05286 6.79707 R16 2.08099 -0.00034 -0.00048 -0.00133 -0.00168 2.07931 R17 2.08855 0.00020 0.00004 0.00033 0.00037 2.08892 R18 9.07596 0.00036 0.01250 -0.00211 0.00838 9.08434 R19 9.00159 0.00023 0.13149 -0.03773 0.08984 9.09143 R20 2.07476 0.00026 -0.00119 0.00222 0.00261 2.07737 R21 2.50668 -0.00037 0.00018 -0.00069 -0.00061 2.50607 R22 8.02426 0.00028 -0.02515 -0.03276 -0.06107 7.96320 R23 2.07209 0.00152 -0.00540 0.00956 0.01094 2.08303 R24 4.91734 -0.00049 -0.07789 -0.03447 -0.10712 4.81022 R25 2.07388 0.00063 -0.00245 0.00408 0.00489 2.07877 R26 7.64847 0.00005 0.03995 0.02122 0.05707 7.70554 R27 2.07318 0.00076 -0.00213 0.00472 0.00675 2.07993 R28 5.05679 -0.00001 0.01074 -0.00605 0.00477 5.06156 A1 2.19354 0.00000 0.00308 -0.00216 -0.00373 2.18981 A2 2.08979 0.00008 -0.00552 0.00650 0.00814 2.09793 A3 1.99984 -0.00008 0.00244 -0.00432 -0.00440 1.99544 A4 1.43295 -0.00001 -0.00064 0.00700 0.00318 1.43613 A5 1.49487 0.00004 -0.02711 0.00014 -0.03276 1.46211 A6 2.78838 0.00010 0.02512 0.00082 0.02458 2.81296 A7 2.59088 -0.00006 0.03604 0.00426 0.04811 2.63899 A8 2.35649 -0.00010 0.02116 0.01734 0.03471 2.39120 A9 2.12711 0.00018 0.00048 -0.00078 0.00168 2.12880 A10 2.14811 -0.00010 -0.00089 0.00253 0.00182 2.14994 A11 1.79563 -0.00007 -0.01640 -0.01617 -0.03343 1.76220 A12 0.52993 0.00028 0.01735 0.00313 0.01412 0.54405 A13 0.22550 -0.00003 -0.00429 0.01330 0.02055 0.24605 A14 1.96650 -0.00011 0.03077 -0.00083 0.03184 1.99834 A15 2.00796 -0.00008 0.00041 -0.00174 -0.00352 2.00444 A16 0.55673 0.00022 -0.04258 -0.00377 -0.04705 0.50969 A17 2.48542 0.00000 -0.04577 -0.01164 -0.06055 2.42488 A18 2.12664 0.00002 0.00164 -0.00365 -0.00360 2.12305 A19 2.14857 0.00013 -0.00281 0.00840 0.01031 2.15888 A20 1.64950 -0.00003 0.03321 0.01499 0.05031 1.69981 A21 0.42645 0.00018 0.00291 -0.00046 0.00433 0.43079 A22 0.39664 -0.00010 -0.01133 -0.01710 -0.02002 0.37661 A23 1.50961 -0.00007 -0.01323 0.00158 -0.00771 1.50191 A24 2.00798 -0.00015 0.00118 -0.00475 -0.00672 2.00126 A25 0.54471 0.00000 -0.01782 -0.00846 -0.02520 0.51951 A26 2.19539 -0.00012 0.00508 -0.00445 -0.00638 2.18902 A27 1.99665 0.00006 -0.00205 0.00250 0.00391 2.00056 A28 1.65867 -0.00008 -0.00394 -0.00826 -0.01706 1.64161 A29 1.83353 -0.00005 0.01258 -0.00256 0.00125 1.83478 A30 2.09114 0.00005 -0.00302 0.00195 0.00246 2.09361 A31 2.62721 0.00002 0.00893 0.00576 0.01376 2.64097 A32 2.43136 -0.00004 0.00482 0.00143 0.00690 2.43826 A33 1.65212 0.00008 -0.08641 0.00858 -0.07633 1.57579 A34 1.97804 0.00003 0.00896 -0.01268 -0.00838 1.96966 A35 0.49100 0.00017 0.00088 0.00112 0.00371 0.49470 A36 0.31095 0.00011 -0.01493 -0.00599 -0.01735 0.29361 A37 2.21181 0.00013 -0.00270 -0.01832 -0.02879 2.18302 A38 2.14554 -0.00016 0.00411 -0.00770 -0.01157 2.13397 A39 1.24639 -0.00002 -0.10472 -0.00028 -0.10438 1.14201 A40 1.99772 0.00018 -0.00393 0.00630 0.00675 2.00447 A41 1.34292 -0.00003 -0.07148 0.01366 -0.05966 1.28326 A42 2.43859 0.00019 -0.00885 -0.01872 -0.04556 2.39303 A43 2.13992 -0.00002 -0.00018 0.00141 0.00482 2.14474 A44 2.18454 0.00012 -0.01240 -0.02462 -0.03784 2.14670 A45 1.04112 0.00004 0.12852 0.01905 0.14759 1.18871 A46 0.25671 0.00007 -0.01468 0.00364 -0.00713 0.24958 A47 1.16466 0.00004 0.08944 0.01091 0.09916 1.26382 A48 1.38709 0.00012 -0.01130 0.01016 -0.01279 1.37430 A49 1.20405 0.00007 -0.01213 0.00990 -0.00592 1.19812 A50 2.14065 -0.00002 -0.04999 0.00190 -0.04965 2.09100 A51 0.45505 0.00013 -0.00025 0.00069 0.00113 0.45618 A52 0.07600 0.00012 -0.00579 0.00626 0.01104 0.08705 A53 2.14160 -0.00007 0.00072 0.00018 0.00403 2.14563 A54 1.65395 0.00020 -0.01651 0.00802 -0.02476 1.62919 A55 2.14484 -0.00010 0.00421 -0.00831 -0.01510 2.12973 A56 1.27985 0.00019 -0.00522 0.01647 -0.00292 1.27693 A57 1.95594 -0.00008 0.01008 0.01430 0.02929 1.98523 A58 1.99675 0.00017 -0.00493 0.00813 0.01106 2.00782 A59 2.10086 -0.00008 -0.02171 0.00202 -0.01378 2.08708 A60 1.08785 -0.00013 0.01117 -0.02818 -0.00834 1.07950 A61 0.38145 0.00001 -0.00692 -0.00576 -0.01185 0.36960 A62 1.37587 -0.00015 0.02747 -0.02449 0.00578 1.38165 D1 -0.11644 0.00011 0.05642 0.00313 0.05332 -0.06312 D2 3.13842 0.00001 0.00122 -0.00140 -0.00202 3.13640 D3 -0.00484 -0.00001 -0.00173 0.00282 0.00533 0.00048 D4 3.03148 0.00016 0.05621 0.00018 0.04824 3.07971 D5 0.00315 0.00005 0.00102 -0.00436 -0.00710 -0.00395 D6 -3.14012 0.00003 -0.00193 -0.00013 0.00025 -3.13987 D7 0.14230 0.00000 -0.05076 -0.01738 -0.06450 0.07780 D8 -3.00132 -0.00002 -0.04812 -0.01894 -0.06528 -3.06660 D9 0.16701 0.00000 -0.08231 -0.01906 -0.09904 0.06796 D10 0.31853 0.00007 -0.10110 -0.02459 -0.12492 0.19361 D11 -3.00533 -0.00005 -0.05059 -0.01453 -0.05964 -3.06497 D12 0.13424 -0.00006 -0.04795 -0.01608 -0.06042 0.07382 D13 -2.98062 -0.00005 -0.08214 -0.01621 -0.09418 -3.07481 D14 -2.82910 0.00003 -0.10093 -0.02174 -0.12006 -2.94916 D15 -0.07291 0.00002 -0.00548 -0.00860 -0.01208 -0.08499 D16 3.06666 0.00001 -0.00284 -0.01016 -0.01285 3.05380 D17 -0.04820 0.00002 -0.03703 -0.01028 -0.04662 -0.09482 D18 0.10332 0.00010 -0.05582 -0.01581 -0.07250 0.03083 D19 -0.30316 -0.00015 -0.02456 -0.01206 -0.02770 -0.33086 D20 2.83641 -0.00016 -0.02192 -0.01362 -0.02848 2.80793 D21 -0.27845 -0.00015 -0.05611 -0.01374 -0.06224 -0.34069 D22 -0.12693 -0.00007 -0.07490 -0.01927 -0.08812 -0.21504 D23 2.44169 -0.00017 0.09780 0.03065 0.13027 2.57196 D24 0.19042 -0.00004 0.14642 0.04017 0.19022 0.38064 D25 3.03210 -0.00001 0.02346 0.00304 0.02417 3.05628 D26 2.54756 0.00006 0.09883 0.00416 0.10896 2.65652 D27 -1.27736 -0.00017 0.18840 0.04612 0.23618 -1.04119 D28 2.75455 -0.00004 0.23702 0.05563 0.29612 3.05068 D29 -0.68695 -0.00001 0.11405 0.01850 0.13007 -0.55687 D30 -1.17149 0.00006 0.18942 0.01962 0.21486 -0.95663 D31 -1.87479 -0.00009 -0.05252 -0.02432 -0.07136 -1.94615 D32 -0.28792 -0.00011 -0.08276 -0.00183 -0.06881 -0.35673 D33 2.85580 -0.00009 -0.08553 -0.00020 -0.06800 2.78780 D34 -3.14028 -0.00002 0.00184 -0.00250 -0.00204 3.14087 D35 0.00344 0.00000 -0.00093 -0.00087 -0.00122 0.00222 D36 0.00271 -0.00007 0.00186 -0.00311 -0.00007 0.00264 D37 -3.13676 -0.00006 -0.00092 -0.00148 0.00074 -3.13601 D38 0.17296 -0.00004 0.13295 0.03686 0.17235 0.34531 D39 -1.85487 0.00000 0.13502 0.03165 0.16394 -1.69093 D40 -3.12692 -0.00001 -0.01732 -0.00225 -0.02062 3.13565 D41 -2.89491 -0.00005 -0.32619 -0.02309 -0.34664 3.04163 D42 -2.91914 -0.00002 0.07156 0.03708 0.10953 -2.80961 D43 1.33621 0.00003 0.07364 0.03187 0.10113 1.43734 D44 0.06417 0.00002 -0.07871 -0.00204 -0.08343 -0.01926 D45 0.29617 -0.00003 -0.38758 -0.02287 -0.40945 -0.11328 D46 -2.04148 0.00038 -0.19256 -0.04539 -0.25393 -2.29542 D47 -0.08553 0.00001 -0.08082 -0.01999 -0.10127 -0.18680 D48 -0.06062 0.00001 -0.04661 -0.01254 -0.05902 -0.11965 D49 1.96597 0.00002 -0.11258 -0.00507 -0.12218 1.84380 D50 -0.13020 0.00000 -0.11271 -0.02976 -0.14187 -0.27207 D51 -1.17617 -0.00001 -0.11382 -0.00323 -0.11887 -1.29504 D52 -0.05478 0.00001 -0.08381 -0.01683 -0.10399 -0.15878 D53 -0.22301 -0.00004 -0.10923 -0.02698 -0.13468 -0.35769 D54 -0.19810 -0.00004 -0.07502 -0.01953 -0.09244 -0.29054 D55 1.82850 -0.00002 -0.14100 -0.01206 -0.15559 1.67291 D56 -0.26767 -0.00004 -0.14112 -0.03675 -0.17528 -0.44296 D57 -1.31365 -0.00006 -0.14223 -0.01021 -0.15228 -1.46593 D58 -0.19226 -0.00003 -0.11223 -0.02382 -0.13740 -0.32967 D59 -2.05131 -0.00001 0.03131 -0.01516 0.01771 -2.03359 D60 -2.02640 -0.00001 0.06553 -0.00771 0.05996 -1.96644 D61 0.00020 0.00001 -0.00045 -0.00024 -0.00319 -0.00300 D62 -2.09597 -0.00001 -0.00058 -0.02493 -0.02289 -2.11886 D63 3.14123 -0.00003 -0.00169 0.00161 0.00012 3.14135 D64 -2.02056 0.00000 0.02832 -0.01200 0.01499 -2.00557 D65 -0.30269 -0.00009 -0.16839 -0.04207 -0.20289 -0.50558 D66 -0.27779 -0.00009 -0.13418 -0.03463 -0.16064 -0.43843 D67 1.74881 -0.00007 -0.20015 -0.02715 -0.22380 1.52501 D68 -0.34736 -0.00010 -0.20028 -0.05185 -0.24349 -0.59085 D69 -1.39334 -0.00011 -0.20139 -0.02531 -0.22048 -1.61382 D70 -0.27195 -0.00008 -0.17138 -0.03891 -0.20561 -0.47756 D71 1.09438 0.00004 0.03284 -0.01818 0.01448 1.10887 D72 1.11929 0.00003 0.06706 -0.01073 0.05673 1.17602 D73 -3.13730 0.00005 0.00108 -0.00326 -0.00643 3.13946 D74 1.04971 0.00003 0.00095 -0.02795 -0.02612 1.02360 D75 0.00374 0.00002 -0.00016 -0.00141 -0.00311 0.00062 D76 1.12513 0.00004 0.02985 -0.01502 0.01176 1.13689 D77 -0.35311 -0.00008 -0.07989 -0.02002 -0.09960 -0.45271 D78 -0.32820 -0.00008 -0.04568 -0.01257 -0.05735 -0.38556 D79 1.69839 -0.00007 -0.11166 -0.00510 -0.12051 1.57789 D80 -0.39778 -0.00009 -0.11178 -0.02979 -0.14020 -0.53797 D81 -1.44375 -0.00010 -0.11289 -0.00325 -0.11719 -1.56095 D82 -0.32236 -0.00008 -0.08289 -0.01686 -0.10232 -0.42469 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.303240 0.001800 NO RMS Displacement 0.065802 0.001200 NO Predicted change in Energy=-7.733582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057548 0.797283 0.023171 2 6 0 1.019831 1.606380 0.263963 3 6 0 0.857039 -1.364025 -0.151106 4 6 0 1.982767 -0.643520 -0.136999 5 1 0 3.077441 1.213396 -0.068838 6 1 0 2.960598 -1.145019 -0.256454 7 6 0 -2.381654 0.441549 -0.126284 8 1 0 -2.478601 1.293576 0.561541 9 6 0 -2.811810 -0.773307 0.186422 10 1 0 -3.288698 -1.009521 1.149159 11 1 0 0.872748 -2.457177 -0.277702 12 1 0 1.143497 2.694076 0.380422 13 1 0 -2.712898 -1.623558 -0.505474 14 1 0 -1.902126 0.676887 -1.090502 15 1 0 -0.016849 1.244265 0.366372 16 1 0 -0.147708 -0.928730 -0.042863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337712 0.000000 3 C 2.478478 3.003680 0.000000 4 C 1.451607 2.479933 1.336634 0.000000 5 H 1.105349 2.121073 3.402948 2.156639 0.000000 6 H 2.160145 3.406993 2.117551 1.105406 2.368749 7 C 4.455940 3.616521 3.708078 4.497295 5.513689 8 H 4.594866 3.524971 4.324026 4.913665 5.592263 9 C 5.118989 4.511141 3.731397 4.807225 6.220564 10 H 5.754540 5.117610 4.359299 5.438428 6.852196 11 H 3.476462 4.102137 1.100569 2.131030 4.286886 12 H 2.135636 1.100881 4.102776 3.480180 2.476770 13 H 5.375602 4.995778 3.596857 4.810979 6.462738 14 H 4.115068 3.352069 3.558198 4.212486 5.111528 15 H 2.149581 1.102869 2.799043 2.795636 3.124898 16 H 2.801185 2.807859 1.100324 2.151541 3.871816 6 7 8 9 10 6 H 0.000000 7 C 5.574387 0.000000 8 H 6.016705 1.099296 0.000000 9 C 5.801293 1.326157 2.126910 0.000000 10 H 6.406855 2.134265 2.511137 1.100037 0.000000 11 H 2.466034 4.360811 5.099413 4.077597 4.631336 12 H 4.294894 4.213944 3.887647 5.263538 5.826830 13 H 5.699084 2.125600 3.114978 1.100651 1.856447 14 H 5.259378 1.102292 1.855229 2.135678 3.127721 15 H 3.868045 2.545460 2.469969 3.451780 4.049359 16 H 3.123134 2.622049 3.276738 2.678464 3.360545 11 12 13 14 15 11 H 0.000000 12 H 5.200177 0.000000 13 H 3.688314 5.856497 0.000000 14 H 4.264144 3.938082 2.508317 0.000000 15 H 3.860944 1.857028 4.031527 2.449219 0.000000 16 H 1.852735 3.869251 2.697591 2.598757 2.215063 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 -2.099366 -0.534974 -0.002765 2 6 0 -1.165920 -1.484895 0.122949 3 6 0 -0.642775 1.470315 -0.000118 4 6 0 -1.848951 0.894748 -0.021389 5 1 0 -3.164742 -0.812052 -0.102753 6 1 0 -2.758896 1.521259 -0.058903 7 6 0 2.345776 -0.709450 -0.259022 8 1 0 2.349412 -1.632934 0.337312 9 6 0 2.929910 0.405420 0.158766 10 1 0 3.451357 0.481801 1.124343 11 1 0 -0.524752 2.564408 -0.016960 12 1 0 -1.421727 -2.555578 0.134739 13 1 0 2.924024 1.327809 -0.441730 14 1 0 1.821790 -0.784492 -1.225901 15 1 0 -0.090408 -1.264238 0.227376 16 1 0 0.301893 0.907033 0.031954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9602629 1.4937785 1.1718622 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9177176738 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.740785257161E-01 A.U. after 12 cycles Convg = 0.4014D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.12D-01 Max=3.59D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.06D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.38D-03 Max=2.60D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.33D-04 Max=3.41D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.99D-05 Max=4.92D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.29D-06 Max=7.04D-05 LinEq1: Iter= 6 NonCon= 50 RMS=9.84D-07 Max=5.11D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.34D-08 Max=4.46D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-08 Max=6.07D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.34D-09 Max=7.72D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003030592 0.000261700 0.000282392 2 6 0.001667101 -0.000849201 0.000151755 3 6 0.002136885 -0.001304597 -0.000454002 4 6 -0.002670543 0.000906342 0.000256464 5 1 -0.000584763 0.000406758 0.000216566 6 1 -0.000383074 0.000210896 0.000115423 7 6 0.000420972 0.001220353 -0.000281892 8 1 0.000311214 0.000140762 -0.000812525 9 6 0.000391048 -0.001448509 -0.001185943 10 1 0.000553738 0.000213055 -0.001474909 11 1 0.000092213 0.001701115 0.000248826 12 1 -0.000021581 -0.002364494 -0.000443807 13 1 -0.000591416 0.000391998 0.001531117 14 1 -0.001277203 -0.000579567 0.002282249 15 1 0.002546365 0.000687028 -0.000445634 16 1 0.000439637 0.000406362 0.000013920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003030592 RMS 0.001146601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003039402 RMS 0.000503900 Search for a local minimum. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 3.49D-05 DEPred=-7.73D-05 R=-4.52D-01 Trust test=-4.52D-01 RLast= 1.26D+00 DXMaxT set to 1.05D+00 ITU= -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 ITU= 1 0 1 1 0 Eigenvalues --- -0.00004 0.00004 0.00015 0.00016 0.00029 Eigenvalues --- 0.00065 0.00090 0.00551 0.00631 0.00709 Eigenvalues --- 0.00925 0.00980 0.01018 0.01209 0.01319 Eigenvalues --- 0.02674 0.02938 0.03108 0.03281 0.04041 Eigenvalues --- 0.04447 0.05052 0.05322 0.05533 0.05715 Eigenvalues --- 0.06312 0.07445 0.08409 0.19782 0.20984 Eigenvalues --- 0.26699 0.28055 0.30969 0.31364 0.33134 Eigenvalues --- 0.33686 0.34648 0.35391 0.43862 0.50164 Eigenvalues --- 0.56569 0.75958 Use linear search instead of GDIIS. RFO step: Lambda=-6.63999464D-05 EMin=-4.14375212D-05 Quintic linear search produced a step of -0.49471. Iteration 1 RMS(Cart)= 0.02439609 RMS(Int)= 0.00169338 Iteration 2 RMS(Cart)= 0.00063095 RMS(Int)= 0.00152160 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00152159 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00152159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52791 -0.00304 -0.00330 -0.00187 -0.00594 2.52197 R2 2.74314 -0.00151 -0.00257 -0.00141 -0.00483 2.73831 R3 2.08881 -0.00040 -0.00013 0.00000 -0.00014 2.08867 R4 8.42051 -0.00128 0.00846 0.01417 0.02307 8.44358 R5 7.77635 -0.00061 -0.08860 0.06474 -0.02474 7.75161 R6 6.83423 0.00023 0.02922 0.02029 0.04975 6.88399 R7 6.66123 0.00017 0.11144 -0.07136 0.04044 6.70167 R8 2.08036 -0.00173 -0.00408 -0.00189 -0.00734 2.07302 R9 6.33449 0.00058 -0.09340 0.07110 -0.02274 6.31176 R10 2.08412 -0.00124 -0.00459 -0.00220 -0.00813 2.07599 R11 2.52587 -0.00138 -0.00226 -0.00077 -0.00298 2.52289 R12 7.05132 0.00033 -0.01093 0.06132 0.05144 7.10276 R13 8.23788 -0.00038 -0.00363 0.05778 0.05404 8.29192 R14 2.07977 -0.00145 -0.00370 -0.00145 -0.00639 2.07339 R15 6.79707 0.00089 -0.02615 0.13155 0.10443 6.90150 R16 2.07931 0.00005 0.00083 -0.00068 -0.00049 2.07883 R17 2.08892 -0.00045 -0.00018 0.00001 -0.00017 2.08875 R18 9.08434 -0.00092 -0.00415 0.06001 0.05622 9.14056 R19 9.09143 -0.00047 -0.04444 0.14156 0.09812 9.18955 R20 2.07737 -0.00036 -0.00129 -0.00017 -0.00162 2.07575 R21 2.50607 0.00023 0.00030 -0.00015 -0.00013 2.50595 R22 7.96320 -0.00063 0.03021 0.03287 0.06390 8.02710 R23 2.08303 -0.00252 -0.00541 -0.00124 -0.00850 2.07453 R24 4.81022 0.00140 0.05299 0.00523 0.05715 4.86738 R25 2.07877 -0.00124 -0.00242 -0.00086 -0.00341 2.07536 R26 7.70554 -0.00021 -0.02823 0.05556 0.02844 7.73398 R27 2.07993 -0.00105 -0.00334 -0.00089 -0.00536 2.07456 R28 5.06156 0.00039 -0.00236 0.06475 0.06252 5.12409 A1 2.18981 -0.00004 0.00184 0.00124 0.00413 2.19394 A2 2.09793 -0.00016 -0.00403 -0.00251 -0.00866 2.08927 A3 1.99544 0.00020 0.00217 0.00127 0.00452 1.99996 A4 1.43613 0.00001 -0.00157 -0.00597 -0.00700 1.42913 A5 1.46211 -0.00008 0.01621 -0.01368 0.00347 1.46558 A6 2.81296 -0.00025 -0.01216 0.01534 0.00319 2.81615 A7 2.63899 0.00003 -0.02380 0.02541 -0.00023 2.63876 A8 2.39120 0.00040 -0.01717 -0.00475 -0.02150 2.36970 A9 2.12880 -0.00054 -0.00083 -0.00045 -0.00167 2.12713 A10 2.14994 0.00040 -0.00090 -0.00020 -0.00057 2.14937 A11 1.76220 0.00013 0.01654 0.00658 0.02354 1.78574 A12 0.54405 -0.00047 -0.00698 0.00162 -0.00407 0.53998 A13 0.24605 0.00003 -0.01017 -0.01066 -0.02316 0.22289 A14 1.99834 0.00021 -0.01575 0.01678 0.00105 1.99939 A15 2.00444 0.00014 0.00174 0.00066 0.00225 2.00669 A16 0.50969 -0.00044 0.02327 -0.02950 -0.00615 0.50353 A17 2.42488 -0.00007 0.02995 -0.01789 0.01231 2.43719 A18 2.12305 0.00000 0.00178 0.00065 0.00317 2.12622 A19 2.15888 -0.00020 -0.00510 -0.00128 -0.00753 2.15135 A20 1.69981 0.00012 -0.02489 0.00602 -0.01919 1.68062 A21 0.43079 -0.00029 -0.00214 -0.00174 -0.00446 0.42633 A22 0.37661 -0.00001 0.00991 0.01785 0.02218 0.39880 A23 1.50191 0.00013 0.00381 -0.00192 0.00116 1.50307 A24 2.00126 0.00020 0.00332 0.00063 0.00436 2.00561 A25 0.51951 0.00002 0.01247 -0.00958 0.00291 0.52242 A26 2.18902 0.00027 0.00315 0.00206 0.00709 2.19610 A27 2.00056 -0.00013 -0.00193 -0.00100 -0.00380 1.99676 A28 1.64161 0.00014 0.00844 0.00145 0.01091 1.65252 A29 1.83478 0.00011 -0.00062 0.00120 0.00246 1.83723 A30 2.09361 -0.00013 -0.00122 -0.00105 -0.00329 2.09032 A31 2.64097 -0.00001 -0.00681 -0.00084 -0.00743 2.63354 A32 2.43826 0.00005 -0.00341 0.00529 0.00204 2.44030 A33 1.57579 -0.00028 0.03776 -0.04544 -0.00805 1.56774 A34 1.96966 0.00003 0.00415 0.02344 0.02905 1.99871 A35 0.49470 -0.00054 -0.00183 -0.00168 -0.00383 0.49087 A36 0.29361 -0.00037 0.00858 -0.00448 0.00373 0.29734 A37 2.18302 -0.00028 0.01424 0.02259 0.03886 2.22188 A38 2.13397 0.00035 0.00572 0.00207 0.00961 2.14358 A39 1.14201 0.00009 0.05164 -0.04347 0.00818 1.15019 A40 2.00447 -0.00032 -0.00334 -0.00096 -0.00542 1.99905 A41 1.28326 0.00007 0.02951 -0.03960 -0.00953 1.27373 A42 2.39303 -0.00045 0.02254 0.01584 0.04268 2.43571 A43 2.14474 -0.00003 -0.00239 -0.00111 -0.00419 2.14055 A44 2.14670 -0.00024 0.01872 0.02971 0.04893 2.19563 A45 1.18871 0.00005 -0.07301 0.03032 -0.04273 1.14598 A46 0.24958 -0.00022 0.00353 -0.01087 -0.00863 0.24095 A47 1.26382 -0.00002 -0.04905 0.01230 -0.03648 1.22733 A48 1.37430 -0.00030 0.00633 -0.02998 -0.02081 1.35349 A49 1.19812 -0.00022 0.00293 -0.02430 -0.02085 1.17727 A50 2.09100 0.00004 0.02456 -0.01628 0.00875 2.09975 A51 0.45618 -0.00026 -0.00056 -0.00356 -0.00413 0.45206 A52 0.08705 -0.00013 -0.00546 0.00122 -0.00596 0.08109 A53 2.14563 0.00017 -0.00200 -0.00119 -0.00357 2.14207 A54 1.62919 -0.00050 0.01225 -0.03325 -0.01736 1.61183 A55 2.12973 0.00021 0.00747 0.00292 0.01346 2.14319 A56 1.27693 -0.00035 0.00144 -0.03380 -0.02755 1.24938 A57 1.98523 0.00016 -0.01449 0.00811 -0.00763 1.97761 A58 2.00782 -0.00038 -0.00547 -0.00174 -0.00989 1.99793 A59 2.08708 0.00006 0.00682 0.00987 0.01330 2.10039 A60 1.07950 0.00036 0.00413 0.03332 0.03548 1.11498 A61 0.36960 -0.00013 0.00586 -0.00228 0.00306 0.37266 A62 1.38165 0.00036 -0.00286 0.02811 0.02498 1.40663 D1 -0.06312 -0.00022 -0.02638 0.04143 0.01577 -0.04735 D2 3.13640 -0.00004 0.00100 0.00108 0.00277 3.13917 D3 0.00048 -0.00004 -0.00264 -0.00032 -0.00401 -0.00352 D4 3.07971 -0.00036 -0.02386 0.04244 0.01982 3.09953 D5 -0.00395 -0.00017 0.00351 0.00210 0.00683 0.00287 D6 -3.13987 -0.00017 -0.00012 0.00069 0.00004 -3.13982 D7 0.07780 -0.00007 0.03191 -0.00025 0.02959 0.10739 D8 -3.06660 -0.00001 0.03229 0.00008 0.03164 -3.03496 D9 0.06796 -0.00005 0.04900 -0.02943 0.01891 0.08688 D10 0.19361 -0.00018 0.06180 -0.03405 0.02706 0.22068 D11 -3.06497 0.00006 0.02951 -0.00121 0.02571 -3.03926 D12 0.07382 0.00011 0.02989 -0.00088 0.02776 0.10158 D13 -3.07481 0.00008 0.04659 -0.03039 0.01504 -3.05977 D14 -2.94916 -0.00005 0.05940 -0.03502 0.02319 -2.92597 D15 -0.08499 -0.00009 0.00598 0.02349 0.02768 -0.05731 D16 3.05380 -0.00003 0.00636 0.02382 0.02973 3.08353 D17 -0.09482 -0.00007 0.02306 -0.00568 0.01700 -0.07782 D18 0.03083 -0.00020 0.03587 -0.01031 0.02515 0.05598 D19 -0.33086 0.00018 0.01370 0.02171 0.03212 -0.29874 D20 2.80793 0.00023 0.01409 0.02204 0.03417 2.84210 D21 -0.34069 0.00020 0.03079 -0.00746 0.02144 -0.31926 D22 -0.21504 0.00007 0.04359 -0.01209 0.02959 -0.18546 D23 2.57196 0.00047 -0.06445 0.01633 -0.04893 2.52303 D24 0.38064 0.00022 -0.09410 0.03049 -0.06478 0.31586 D25 3.05628 0.00002 -0.01196 0.01289 0.00137 3.05764 D26 2.65652 -0.00007 -0.05390 0.06992 0.01401 2.67053 D27 -1.04119 0.00043 -0.11684 0.07096 -0.04649 -1.08768 D28 3.05068 0.00018 -0.14649 0.08512 -0.06235 2.98833 D29 -0.55687 -0.00002 -0.06435 0.06752 0.00380 -0.55307 D30 -0.95663 -0.00011 -0.10629 0.12455 0.01644 -0.94018 D31 -1.94615 -0.00006 0.03530 0.00411 0.03834 -1.90781 D32 -0.35673 0.00027 0.03404 -0.05231 -0.01982 -0.37655 D33 2.78780 0.00021 0.03364 -0.05266 -0.02197 2.76583 D34 3.14087 0.00000 0.00101 0.00070 0.00211 -3.14021 D35 0.00222 -0.00006 0.00061 0.00035 -0.00004 0.00218 D36 0.00264 0.00002 0.00003 0.00068 -0.00284 -0.00020 D37 -3.13601 -0.00004 -0.00037 0.00033 -0.00499 -3.14101 D38 0.34531 0.00021 -0.08526 0.02525 -0.06070 0.28461 D39 -1.69093 0.00012 -0.08110 0.03500 -0.04579 -1.73672 D40 3.13565 0.00001 0.01020 -0.01613 -0.00488 3.13078 D41 3.04163 -0.00002 0.17149 -0.26649 -0.09753 2.94410 D42 -2.80961 0.00014 -0.05419 -0.03062 -0.08437 -2.89398 D43 1.43734 0.00005 -0.05003 -0.02087 -0.06946 1.36788 D44 -0.01926 -0.00006 0.04127 -0.07200 -0.02855 -0.04781 D45 -0.11328 -0.00009 0.20256 -0.32236 -0.12121 -0.23449 D46 -2.29542 -0.00080 0.12562 -0.09019 0.04085 -2.25456 D47 -0.18680 -0.00003 0.05010 -0.02190 0.02821 -0.15858 D48 -0.11965 -0.00002 0.02920 -0.00935 0.01973 -0.09992 D49 1.84380 -0.00012 0.06044 -0.04183 0.01977 1.86356 D50 -0.27207 -0.00002 0.07018 -0.02528 0.04452 -0.22755 D51 -1.29504 -0.00005 0.05880 -0.04186 0.01758 -1.27746 D52 -0.15878 0.00001 0.05145 -0.03423 0.01927 -0.13951 D53 -0.35769 0.00016 0.06663 -0.02496 0.04132 -0.31636 D54 -0.29054 0.00017 0.04573 -0.01241 0.03284 -0.25770 D55 1.67291 0.00006 0.07697 -0.04489 0.03288 1.70578 D56 -0.44296 0.00017 0.08671 -0.02834 0.05763 -0.38533 D57 -1.46593 0.00014 0.07533 -0.04492 0.03069 -1.43524 D58 -0.32967 0.00020 0.06798 -0.03729 0.03238 -0.29729 D59 -2.03359 0.00010 -0.00876 0.01926 0.00984 -2.02375 D60 -1.96644 0.00011 -0.02966 0.03181 0.00136 -1.96508 D61 -0.00300 0.00001 0.00158 -0.00067 0.00139 -0.00161 D62 -2.11886 0.00011 0.01132 0.01587 0.02614 -2.09272 D63 3.14135 0.00008 -0.00006 -0.00071 -0.00080 3.14056 D64 -2.00557 0.00014 -0.00742 0.00692 0.00090 -2.00467 D65 -0.50558 0.00034 0.10037 -0.03805 0.06024 -0.44534 D66 -0.43843 0.00034 0.07947 -0.02550 0.05175 -0.38668 D67 1.52501 0.00024 0.11071 -0.05798 0.05179 1.57680 D68 -0.59085 0.00035 0.12046 -0.04144 0.07654 -0.51431 D69 -1.61382 0.00032 0.10908 -0.05801 0.04960 -1.56422 D70 -0.47756 0.00038 0.10172 -0.05039 0.05129 -0.42627 D71 1.10887 0.00007 -0.00717 0.02099 0.01360 1.12246 D72 1.17602 0.00008 -0.02806 0.03354 0.00511 1.18113 D73 3.13946 -0.00002 0.00318 0.00106 0.00515 -3.13858 D74 1.02360 0.00009 0.01292 0.01761 0.02990 1.05350 D75 0.00062 0.00005 0.00154 0.00103 0.00296 0.00359 D76 1.13689 0.00012 -0.00582 0.00866 0.00465 1.14154 D77 -0.45271 0.00028 0.04927 -0.01398 0.03544 -0.41727 D78 -0.38556 0.00028 0.02837 -0.00143 0.02695 -0.35860 D79 1.57789 0.00018 0.05962 -0.03391 0.02699 1.60487 D80 -0.53797 0.00029 0.06936 -0.01736 0.05174 -0.48624 D81 -1.56095 0.00026 0.05798 -0.03394 0.02480 -1.53615 D82 -0.42469 0.00032 0.05062 -0.02631 0.02649 -0.39820 Item Value Threshold Converged? Maximum Force 0.003039 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.110576 0.001800 NO RMS Displacement 0.024655 0.001200 NO Predicted change in Energy=-7.046613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.066473 0.801102 0.008551 2 6 0 1.040568 1.621005 0.245930 3 6 0 0.860553 -1.359716 -0.144864 4 6 0 1.984514 -0.639536 -0.124099 5 1 0 3.085499 1.215576 -0.098370 6 1 0 2.962702 -1.146304 -0.213874 7 6 0 -2.384993 0.429247 -0.094073 8 1 0 -2.467466 1.259781 0.620055 9 6 0 -2.841557 -0.788687 0.164187 10 1 0 -3.332353 -1.050451 1.111134 11 1 0 0.875126 -2.452011 -0.247366 12 1 0 1.175120 2.705891 0.337122 13 1 0 -2.759784 -1.618253 -0.550183 14 1 0 -1.897068 0.690038 -1.042264 15 1 0 0.006105 1.270408 0.363481 16 1 0 -0.142313 -0.915534 -0.060537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334568 0.000000 3 C 2.479297 3.011615 0.000000 4 C 1.449052 2.477499 1.335058 0.000000 5 H 1.105276 2.112974 3.403628 2.157377 0.000000 6 H 2.155246 3.400591 2.114081 1.105317 2.367889 7 C 4.468149 3.642850 3.706283 4.498421 5.526718 8 H 4.597927 3.546372 4.303786 4.897070 5.599420 9 C 5.161435 4.569923 3.758617 4.836974 6.262268 10 H 5.813026 5.196893 4.387897 5.473914 6.912786 11 H 3.473837 4.106114 1.097190 2.128615 4.284758 12 H 2.128543 1.096995 4.106145 3.472712 2.461756 13 H 5.427543 5.056606 3.652118 4.862900 6.511687 14 H 4.101976 3.340037 3.551238 4.204459 5.098343 15 H 2.142742 1.098568 2.811770 2.792799 3.114319 16 H 2.798276 2.815522 1.100068 2.145602 3.868054 6 7 8 9 10 6 H 0.000000 7 C 5.576249 0.000000 8 H 5.997617 1.098439 0.000000 9 C 5.827542 1.326089 2.131662 0.000000 10 H 6.433705 2.130616 2.515226 1.098231 0.000000 11 H 2.462512 4.353564 5.069787 4.092646 4.638187 12 H 4.282343 4.247757 3.929340 5.326883 5.918321 13 H 5.751755 2.130906 3.120575 1.097812 1.846676 14 H 5.260775 1.097792 1.847503 2.129369 3.118729 15 H 3.862034 2.575705 2.486864 3.519768 4.134087 16 H 3.117353 2.615181 3.256000 2.711551 3.401084 11 12 13 14 15 11 H 0.000000 12 H 5.199575 0.000000 13 H 3.741580 5.913460 0.000000 14 H 4.264903 3.924883 2.512893 0.000000 15 H 3.871012 1.851460 4.102351 2.436188 0.000000 16 H 1.852255 3.874079 2.754037 2.573095 2.231628 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 -2.113306 -0.518388 -0.011816 2 6 0 -1.201027 -1.484458 0.112787 3 6 0 -0.633957 1.471157 0.000559 4 6 0 -1.843095 0.905246 -0.009948 5 1 0 -3.180368 -0.783837 -0.123851 6 1 0 -2.746773 1.541650 -0.018949 7 6 0 2.345070 -0.722192 -0.225597 8 1 0 2.330713 -1.622540 0.403479 9 6 0 2.964743 0.394425 0.131734 10 1 0 3.505026 0.495541 1.082512 11 1 0 -0.505139 2.560757 0.002591 12 1 0 -1.476856 -2.546182 0.105127 13 1 0 2.979660 1.293749 -0.497698 14 1 0 1.807736 -0.822602 -1.177615 15 1 0 -0.126952 -1.285088 0.228834 16 1 0 0.302391 0.893814 0.009258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9778105 1.4761139 1.1596125 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8113021702 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739938623730E-01 A.U. after 11 cycles Convg = 0.9960D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.11D-01 Max=3.58D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.40D-03 Max=2.57D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.38D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.94D-05 Max=4.83D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.18D-06 Max=6.50D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.74D-07 Max=4.95D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.31D-08 Max=4.43D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-08 Max=5.56D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.35D-09 Max=7.63D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000328618 0.000045668 -0.000006625 2 6 -0.000235468 0.000056936 -0.000100902 3 6 0.000085336 0.000675051 0.000224826 4 6 0.000261326 -0.000522169 0.000088904 5 1 0.000160726 -0.000200921 -0.000045737 6 1 0.000071543 -0.000041675 -0.000102886 7 6 -0.000293090 -0.000026942 0.000196175 8 1 -0.000065923 -0.000096415 0.000156605 9 6 -0.000145749 0.000029617 0.000569269 10 1 -0.000057010 0.000053854 0.000184115 11 1 0.000046281 -0.000399677 -0.000101367 12 1 0.000067018 0.000521876 0.000108023 13 1 0.000158087 -0.000162542 -0.000423292 14 1 0.000371733 0.000169128 -0.000630961 15 1 -0.000488657 -0.000210274 0.000025462 16 1 -0.000264771 0.000108487 -0.000141609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675051 RMS 0.000262930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000686743 RMS 0.000105406 Search for a local minimum. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= -4.97D-05 DEPred=-7.05D-05 R= 7.06D-01 SS= 1.41D+00 RLast= 1.17D+00 DXNew= 1.7730D+00 3.5090D+00 Trust test= 7.06D-01 RLast= 1.17D+00 DXMaxT set to 1.77D+00 ITU= 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00004 0.00000 0.00001 0.00005 0.00010 Eigenvalues --- 0.00054 0.00088 0.00547 0.00614 0.00706 Eigenvalues --- 0.00909 0.00955 0.01010 0.01194 0.01295 Eigenvalues --- 0.02683 0.02901 0.03062 0.03206 0.04006 Eigenvalues --- 0.04433 0.04996 0.05291 0.05499 0.05652 Eigenvalues --- 0.06327 0.07456 0.08386 0.20179 0.21062 Eigenvalues --- 0.26829 0.28591 0.31548 0.31757 0.33534 Eigenvalues --- 0.33884 0.34712 0.35424 0.44204 0.50535 Eigenvalues --- 0.58208 0.76077 RFO step: Lambda=-6.16067909D-05 EMin=-3.79437469D-05 Quintic linear search produced a step of 0.44956. Iteration 1 RMS(Cart)= 0.06949880 RMS(Int)= 0.02636704 Iteration 2 RMS(Cart)= 0.01239085 RMS(Int)= 0.00546508 Iteration 3 RMS(Cart)= 0.00044754 RMS(Int)= 0.00537955 Iteration 4 RMS(Cart)= 0.00001283 RMS(Int)= 0.00537953 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00537953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52197 0.00050 0.00033 0.00048 0.00684 2.52881 R2 2.73831 0.00020 0.00016 0.00039 0.00553 2.74384 R3 2.08867 0.00008 0.00006 0.00006 0.00012 2.08879 R4 8.44358 0.00021 0.00269 0.04609 0.04638 8.48996 R5 7.75161 0.00008 0.06939 0.11095 0.18131 7.93292 R6 6.88399 -0.00004 -0.00418 0.01344 0.00712 6.89111 R7 6.70167 0.00002 -0.08309 0.12034 0.03813 6.73981 R8 2.07302 0.00039 0.00040 0.00090 0.00987 2.08289 R9 6.31176 -0.00012 0.07465 0.10319 0.17948 6.49124 R10 2.07599 0.00025 0.00051 0.00109 0.00922 2.08522 R11 2.52289 -0.00011 0.00071 -0.00072 0.00138 2.52428 R12 7.10276 0.00002 0.03306 -0.10504 -0.07468 7.02807 R13 8.29192 0.00007 0.02759 -0.04315 -0.01662 8.27530 R14 2.07339 0.00035 0.00049 0.00083 0.00612 2.07951 R15 6.90150 -0.00006 0.07071 -0.31640 -0.24137 6.66014 R16 2.07883 0.00015 -0.00097 0.00135 0.00551 2.08434 R17 2.08875 0.00009 0.00009 0.00004 0.00013 2.08888 R18 9.14056 0.00013 0.02904 -0.11971 -0.09187 9.04868 R19 9.18955 -0.00001 0.08450 -0.28484 -0.20622 8.98333 R20 2.07575 0.00001 0.00044 -0.00039 0.00074 2.07649 R21 2.50595 0.00007 -0.00033 0.00062 0.00144 2.50738 R22 8.02710 0.00016 0.00127 0.00854 0.00461 8.03170 R23 2.07453 0.00069 0.00109 0.00077 0.00447 2.07900 R24 4.86738 -0.00029 -0.02246 -0.02851 -0.04372 4.82366 R25 2.07536 0.00010 0.00066 -0.00044 0.00142 2.07677 R26 7.73398 0.00008 0.03844 -0.07650 -0.04209 7.69189 R27 2.07456 0.00034 0.00062 0.00064 0.00539 2.07995 R28 5.12409 -0.00010 0.03025 -0.11437 -0.08341 5.04068 A1 2.19394 0.00002 0.00018 0.00045 -0.00563 2.18832 A2 2.08927 0.00009 -0.00023 0.00229 0.01161 2.10088 A3 1.99996 -0.00011 0.00005 -0.00272 -0.00597 1.99399 A4 1.42913 0.00002 -0.00172 0.00393 -0.00100 1.42813 A5 1.46558 0.00004 -0.01317 -0.02360 -0.04087 1.42472 A6 2.81615 0.00010 0.01248 0.02233 0.03200 2.84815 A7 2.63876 0.00002 0.02152 0.05229 0.07778 2.71655 A8 2.36970 -0.00007 0.00594 0.03298 0.03445 2.40415 A9 2.12713 0.00010 0.00001 -0.00019 0.00188 2.12901 A10 2.14937 -0.00009 0.00056 -0.00037 -0.00353 2.14583 A11 1.78574 -0.00003 -0.00445 -0.03159 -0.03593 1.74981 A12 0.53998 0.00011 0.00452 -0.00965 -0.00648 0.53351 A13 0.22289 0.00002 -0.00117 0.02795 0.03590 0.25879 A14 1.99939 -0.00005 0.01479 0.02957 0.04232 2.04171 A15 2.00669 -0.00001 -0.00057 0.00056 0.00164 2.00833 A16 0.50353 0.00009 -0.02392 -0.06724 -0.08821 0.41532 A17 2.43719 0.00013 -0.02168 -0.03892 -0.06044 2.37675 A18 2.12622 -0.00011 -0.00019 -0.00138 -0.00222 2.12400 A19 2.15135 0.00013 0.00125 0.00127 0.00272 2.15407 A20 1.68062 -0.00003 0.01399 0.03653 0.04966 1.73028 A21 0.42633 0.00006 -0.00006 -0.00472 -0.00373 0.42260 A22 0.39880 0.00001 0.00097 -0.01979 -0.00386 0.39493 A23 1.50307 -0.00008 -0.00294 -0.01917 -0.01785 1.48522 A24 2.00561 -0.00002 -0.00106 0.00011 -0.00052 2.00509 A25 0.52242 0.00007 -0.01002 0.00554 -0.00049 0.52192 A26 2.19610 -0.00014 0.00032 -0.00066 -0.00739 2.18872 A27 1.99676 0.00004 0.00005 0.00056 0.00458 2.00134 A28 1.65252 -0.00002 -0.00276 -0.00751 -0.01529 1.63723 A29 1.83723 0.00000 0.00167 0.01900 0.01086 1.84809 A30 2.09032 0.00009 -0.00037 0.00010 0.00280 2.09312 A31 2.63354 -0.00002 0.00285 0.00655 0.00846 2.64200 A32 2.44030 -0.00005 0.00402 -0.01331 -0.00783 2.43247 A33 1.56774 0.00007 -0.03793 0.05866 0.02177 1.58951 A34 1.99871 -0.00006 0.00929 -0.09079 -0.08444 1.91427 A35 0.49087 0.00010 -0.00006 -0.00200 0.00000 0.49087 A36 0.29734 0.00005 -0.00612 -0.02177 -0.02417 0.27317 A37 2.22188 -0.00001 0.00453 -0.10628 -0.10571 2.11617 A38 2.14358 -0.00007 -0.00088 -0.00091 -0.00543 2.13815 A39 1.15019 0.00000 -0.04325 0.02447 -0.01443 1.13576 A40 1.99905 0.00006 0.00060 0.00058 0.00027 1.99932 A41 1.27373 0.00003 -0.03111 0.07925 0.04592 1.31966 A42 2.43571 0.00003 -0.00130 -0.12132 -0.13193 2.30379 A43 2.14055 0.00001 0.00028 0.00034 0.00517 2.14572 A44 2.19563 -0.00002 0.00499 -0.10504 -0.09995 2.09568 A45 1.14598 0.00001 0.04714 0.06828 0.11797 1.26395 A46 0.24095 0.00005 -0.00709 -0.01111 -0.00898 0.23198 A47 1.22733 0.00001 0.02817 0.01612 0.04616 1.27349 A48 1.35349 0.00003 -0.01510 0.06385 0.03746 1.39095 A49 1.17727 0.00007 -0.01204 0.06815 0.05237 1.22964 A50 2.09975 -0.00002 -0.01839 0.01515 -0.00500 2.09475 A51 0.45206 0.00000 -0.00134 0.00706 0.00635 0.45841 A52 0.08109 -0.00006 0.00228 0.00908 0.01805 0.09914 A53 2.14207 -0.00005 0.00021 -0.00013 0.00514 2.14720 A54 1.61183 0.00007 -0.01894 0.05625 0.02116 1.63299 A55 2.14319 -0.00006 -0.00074 -0.00142 -0.01638 2.12681 A56 1.24938 0.00001 -0.01370 0.06753 0.03760 1.28698 A57 1.97761 0.00000 0.00974 0.06214 0.07457 2.05218 A58 1.99793 0.00011 0.00053 0.00155 0.01125 2.00917 A59 2.10039 -0.00002 -0.00021 0.03192 0.03837 2.13875 A60 1.11498 -0.00007 0.01220 -0.13112 -0.11087 1.00412 A61 0.37266 0.00007 -0.00395 -0.00030 -0.00124 0.37142 A62 1.40663 -0.00003 0.01383 -0.09848 -0.08153 1.32510 D1 -0.04735 0.00004 0.03106 0.04307 0.06873 0.02138 D2 3.13917 -0.00001 0.00034 0.00017 -0.00380 3.13537 D3 -0.00352 -0.00001 0.00059 0.00044 0.00423 0.00070 D4 3.09953 0.00008 0.03060 0.03789 0.06030 -3.12335 D5 0.00287 0.00002 -0.00012 -0.00500 -0.01223 -0.00936 D6 -3.13982 0.00003 0.00013 -0.00474 -0.00420 3.13916 D7 0.10739 -0.00001 -0.01569 -0.08801 -0.09911 0.00828 D8 -3.03496 -0.00003 -0.01512 -0.08795 -0.09945 -3.13441 D9 0.08688 -0.00002 -0.03602 -0.09864 -0.13217 -0.04529 D10 0.22068 0.00002 -0.04399 -0.12662 -0.16978 0.05090 D11 -3.03926 -0.00005 -0.01525 -0.08305 -0.09109 -3.13035 D12 0.10158 -0.00006 -0.01468 -0.08299 -0.09143 0.01015 D13 -3.05977 -0.00005 -0.03558 -0.09369 -0.12415 3.09927 D14 -2.92597 -0.00002 -0.04355 -0.12166 -0.16176 -3.08773 D15 -0.05731 0.00000 0.00701 -0.03060 -0.02151 -0.07882 D16 3.08353 -0.00001 0.00759 -0.03055 -0.02185 3.06168 D17 -0.07782 0.00000 -0.01331 -0.04124 -0.05456 -0.13239 D18 0.05598 0.00003 -0.02128 -0.06922 -0.09218 -0.03620 D19 -0.29874 -0.00008 0.00199 -0.03567 -0.02731 -0.32605 D20 2.84210 -0.00009 0.00256 -0.03561 -0.02766 2.81444 D21 -0.31926 -0.00008 -0.01834 -0.04630 -0.06037 -0.37962 D22 -0.18546 -0.00005 -0.02631 -0.07428 -0.09798 -0.28344 D23 2.52303 -0.00007 0.03657 0.15698 0.19260 2.71563 D24 0.31586 -0.00001 0.05639 0.15514 0.21328 0.52914 D25 3.05764 0.00000 0.01148 0.02859 0.03651 3.09415 D26 2.67053 0.00003 0.05528 0.13772 0.19945 2.86998 D27 -1.08768 -0.00009 0.08527 0.28790 0.37427 -0.71341 D28 2.98833 -0.00003 0.10509 0.28606 0.39496 -2.89990 D29 -0.55307 -0.00003 0.06019 0.15951 0.21818 -0.33489 D30 -0.94018 0.00001 0.10398 0.26864 0.38112 -0.55906 D31 -1.90781 0.00000 -0.01484 -0.04119 -0.05655 -1.96436 D32 -0.37655 -0.00009 -0.03984 -0.00910 -0.04308 -0.41963 D33 2.76583 -0.00007 -0.04045 -0.00916 -0.04272 2.72311 D34 -3.14021 -0.00003 0.00003 -0.00059 -0.00078 -3.14098 D35 0.00218 -0.00002 -0.00057 -0.00065 -0.00042 0.00176 D36 -0.00020 -0.00004 -0.00131 0.00066 0.00922 0.00902 D37 -3.14101 -0.00002 -0.00191 0.00060 0.00958 -3.13143 D38 0.28461 0.00000 0.05019 0.14814 0.20407 0.48868 D39 -1.73672 0.00002 0.05312 0.12042 0.17345 -1.56328 D40 3.13078 -0.00002 -0.01146 -0.00623 -0.01912 3.11166 D41 2.94410 -0.00006 -0.19968 -0.08923 -0.28139 2.66271 D42 -2.89398 0.00002 0.01131 0.12768 0.14141 -2.75257 D43 1.36788 0.00005 0.01423 0.09997 0.11079 1.47866 D44 -0.04781 0.00001 -0.05034 -0.02669 -0.08178 -0.12959 D45 -0.23449 -0.00003 -0.23856 -0.10968 -0.34405 -0.57854 D46 -2.25456 0.00023 -0.09579 -0.23873 -0.35187 -2.60643 D47 -0.15858 0.00001 -0.03284 -0.07633 -0.10696 -0.26554 D48 -0.09992 0.00000 -0.01767 -0.04614 -0.06156 -0.16148 D49 1.86356 0.00002 -0.04604 0.00780 -0.04008 1.82348 D50 -0.22755 -0.00001 -0.04377 -0.11340 -0.15551 -0.38306 D51 -1.27746 0.00001 -0.04553 0.00729 -0.03967 -1.31713 D52 -0.13951 0.00003 -0.03809 -0.06764 -0.10698 -0.24649 D53 -0.31636 -0.00001 -0.04197 -0.08708 -0.12558 -0.44194 D54 -0.25770 -0.00003 -0.02679 -0.05689 -0.08018 -0.33788 D55 1.70578 -0.00001 -0.05517 -0.00296 -0.05870 1.64708 D56 -0.38533 -0.00003 -0.05289 -0.12415 -0.17413 -0.55946 D57 -1.43524 -0.00001 -0.05466 -0.00347 -0.05829 -1.49353 D58 -0.29729 0.00000 -0.04721 -0.07840 -0.12560 -0.42288 D59 -2.02375 0.00001 0.01239 -0.08215 -0.06679 -2.09054 D60 -1.96508 0.00000 0.02756 -0.05196 -0.02139 -1.98648 D61 -0.00161 0.00001 -0.00081 0.00198 0.00009 -0.00151 D62 -2.09272 -0.00001 0.00146 -0.11922 -0.11534 -2.20806 D63 3.14056 0.00001 -0.00030 0.00147 0.00050 3.14106 D64 -2.00467 0.00002 0.00714 -0.07347 -0.06681 -2.07148 D65 -0.44534 -0.00005 -0.06413 -0.12157 -0.17328 -0.61863 D66 -0.38668 -0.00006 -0.04895 -0.09138 -0.12789 -0.51456 D67 1.57680 -0.00005 -0.07733 -0.03744 -0.10641 1.47040 D68 -0.51431 -0.00007 -0.07505 -0.15864 -0.22184 -0.73615 D69 -1.56422 -0.00005 -0.07682 -0.03795 -0.10599 -1.67022 D70 -0.42627 -0.00004 -0.06937 -0.11289 -0.17330 -0.59957 D71 1.12246 -0.00001 0.01262 -0.08456 -0.07108 1.05138 D72 1.18113 -0.00002 0.02780 -0.05438 -0.02569 1.15544 D73 -3.13858 0.00000 -0.00057 -0.00044 -0.00421 3.14040 D74 1.05350 -0.00003 0.00170 -0.12163 -0.11964 0.93386 D75 0.00359 0.00000 -0.00007 -0.00095 -0.00379 -0.00021 D76 1.14154 0.00001 0.00738 -0.07588 -0.07110 1.07044 D77 -0.41727 -0.00001 -0.02884 -0.04207 -0.07398 -0.49125 D78 -0.35860 -0.00003 -0.01367 -0.01189 -0.02859 -0.38719 D79 1.60487 -0.00001 -0.04204 0.04205 -0.00710 1.59777 D80 -0.48624 -0.00003 -0.03977 -0.07914 -0.12253 -0.60877 D81 -1.53615 -0.00001 -0.04154 0.04154 -0.00669 -1.54284 D82 -0.39820 0.00000 -0.03409 -0.03339 -0.07400 -0.47220 Item Value Threshold Converged? Maximum Force 0.000687 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.380859 0.001800 NO RMS Displacement 0.078544 0.001200 NO Predicted change in Energy=-7.152340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.064076 0.786478 0.085763 2 6 0 1.019090 1.601791 0.270196 3 6 0 0.853417 -1.352610 -0.228082 4 6 0 1.982993 -0.643772 -0.150989 5 1 0 3.094537 1.186008 0.103172 6 1 0 2.959460 -1.147361 -0.272591 7 6 0 -2.407725 0.432774 -0.163601 8 1 0 -2.533978 1.342444 0.439718 9 6 0 -2.785773 -0.764895 0.264420 10 1 0 -3.247998 -0.931227 1.247498 11 1 0 0.863130 -2.437891 -0.409782 12 1 0 1.145946 2.681507 0.451852 13 1 0 -2.654639 -1.669177 -0.349203 14 1 0 -1.944120 0.597532 -1.147609 15 1 0 -0.026463 1.249237 0.258994 16 1 0 -0.150827 -0.908284 -0.124928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338187 0.000000 3 C 2.477880 3.000701 0.000000 4 C 1.451978 2.479729 1.335791 0.000000 5 H 1.105340 2.123264 3.402488 2.155973 0.000000 6 H 2.160987 3.408444 2.116489 1.105385 2.367289 7 C 4.492693 3.646620 3.718440 4.520787 5.559983 8 H 4.645049 3.566552 4.379922 4.969609 5.640737 9 C 5.095067 4.480872 3.719096 4.788358 6.197585 10 H 5.702479 5.057602 4.379099 5.422331 6.783798 11 H 3.476261 4.099478 1.100429 2.130712 4.286600 12 H 2.137316 1.102216 4.101461 3.481601 2.480948 13 H 5.337200 4.957738 3.524393 4.753775 6.435040 14 H 4.197921 3.435014 3.531968 4.237488 5.224827 15 H 2.148140 1.103449 2.789452 2.790965 3.125527 16 H 2.796856 2.797374 1.102984 2.150310 3.869169 6 7 8 9 10 6 H 0.000000 7 C 5.596014 0.000000 8 H 6.073251 1.098832 0.000000 9 C 5.782937 1.326851 2.129555 0.000000 10 H 6.394523 2.134891 2.516329 1.098982 0.000000 11 H 2.465540 4.358877 5.152953 4.070375 4.681665 12 H 4.298126 4.250195 3.916003 5.231752 5.743835 13 H 5.638818 2.124526 3.115576 1.100662 1.856367 14 H 5.277823 1.100157 1.849981 2.135044 3.126298 15 H 3.865489 2.552569 2.515747 3.416219 4.013709 16 H 3.122955 2.625551 3.326260 2.667413 3.387706 11 12 13 14 15 11 H 0.000000 12 H 5.199099 0.000000 13 H 3.601290 5.832202 0.000000 14 H 4.199861 4.055827 2.506044 0.000000 15 H 3.851435 1.860949 3.974211 2.465900 0.000000 16 H 1.857134 3.860167 2.626468 2.555241 2.194940 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 -2.100047 -0.543149 0.049782 2 6 0 -1.155873 -1.490109 0.100259 3 6 0 -0.650287 1.463764 -0.052127 4 6 0 -1.854323 0.886203 -0.019585 5 1 0 -3.170136 -0.820002 0.056050 6 1 0 -2.766257 1.510311 -0.046811 7 6 0 2.375889 -0.681299 -0.312438 8 1 0 2.405571 -1.665767 0.174772 9 6 0 2.902601 0.403941 0.240158 10 1 0 3.401744 0.395470 1.219211 11 1 0 -0.534590 2.556850 -0.104307 12 1 0 -1.406478 -2.561913 0.157827 13 1 0 2.867219 1.384909 -0.257743 14 1 0 1.875545 -0.671004 -1.292181 15 1 0 -0.076263 -1.262067 0.094092 16 1 0 0.295888 0.897105 -0.037201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9470334 1.4909817 1.1743123 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9014682508 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.740526585940E-01 A.U. after 12 cycles Convg = 0.4978D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.11D-01 Max=3.59D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.40D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.33D-03 Max=2.54D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.28D-04 Max=3.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.94D-05 Max=4.91D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.32D-06 Max=6.99D-05 LinEq1: Iter= 6 NonCon= 48 RMS=9.81D-07 Max=5.16D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.37D-08 Max=4.36D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-08 Max=6.02D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.37D-09 Max=7.98D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003320114 0.000384985 -0.000202960 2 6 0.002150856 -0.000794037 0.000365165 3 6 -0.000219992 -0.000814632 -0.000853156 4 6 -0.001605140 0.001565616 0.000320877 5 1 -0.000770137 0.000594621 0.000324164 6 1 -0.000281938 0.000277567 0.000260817 7 6 -0.000125185 0.000383891 0.000820972 8 1 0.000069136 0.000044529 -0.000269776 9 6 0.000854798 -0.000335959 -0.002085511 10 1 0.000353399 0.000058043 -0.000930947 11 1 -0.000119453 0.001754977 0.000444735 12 1 -0.000279483 -0.003343632 -0.000815677 13 1 -0.000619100 0.000345644 0.001583979 14 1 -0.000616973 -0.000483188 0.000910717 15 1 0.002709535 0.001223670 -0.000048477 16 1 0.001819790 -0.000862096 0.000175079 ------------------------------------------------------------------- Cartesian Forces: Max 0.003343632 RMS 0.001156064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003440329 RMS 0.000515905 Search for a local minimum. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 5.88D-05 DEPred=-7.15D-05 R=-8.22D-01 Trust test=-8.22D-01 RLast= 1.37D+00 DXMaxT set to 8.87D-01 ITU= -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00000 0.00010 0.00014 0.00019 0.00029 Eigenvalues --- 0.00058 0.00087 0.00563 0.00581 0.00695 Eigenvalues --- 0.00924 0.00991 0.01068 0.01211 0.01335 Eigenvalues --- 0.02749 0.02821 0.03250 0.03388 0.04213 Eigenvalues --- 0.04899 0.05117 0.05364 0.05470 0.05947 Eigenvalues --- 0.06559 0.07457 0.08437 0.19614 0.19798 Eigenvalues --- 0.26546 0.27613 0.30715 0.31942 0.33262 Eigenvalues --- 0.33723 0.34583 0.35378 0.42705 0.48340 Eigenvalues --- 0.56769 0.75265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 RFO step: Lambda=-8.58053682D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40665 0.59335 Iteration 1 RMS(Cart)= 0.10654018 RMS(Int)= 0.81539107 Iteration 2 RMS(Cart)= 0.09045710 RMS(Int)= 0.72960678 Iteration 3 RMS(Cart)= 0.07042135 RMS(Int)= 0.65158865 Iteration 4 RMS(Cart)= 0.06004823 RMS(Int)= 0.57902960 Iteration 5 RMS(Cart)= 0.05520784 RMS(Int)= 0.51311856 Iteration 6 RMS(Cart)= 0.00224242 RMS(Int)= 0.51035659 Iteration 7 RMS(Cart)= 0.00178367 RMS(Int)= 0.50815372 Iteration 8 RMS(Cart)= 0.00174577 RMS(Int)= 0.50599352 Iteration 9 RMS(Cart)= 0.00170922 RMS(Int)= 0.50387456 Iteration 10 RMS(Cart)= 0.00167393 RMS(Int)= 0.50179546 Iteration 11 RMS(Cart)= 0.00163983 RMS(Int)= 0.49975493 Iteration 12 RMS(Cart)= 0.00160685 RMS(Int)= 0.49775173 Iteration 13 RMS(Cart)= 0.00157494 RMS(Int)= 0.49578467 Iteration 14 RMS(Cart)= 0.00154401 RMS(Int)= 0.49385253 Iteration 15 RMS(Cart)= 0.00151403 RMS(Int)= 0.59518332 Iteration 16 RMS(Cart)= 0.04475242 RMS(Int)= 0.55109500 Iteration 17 RMS(Cart)= 0.03158419 RMS(Int)= 0.51711841 Iteration 18 RMS(Cart)= 0.02557582 RMS(Int)= 0.48748939 Iteration 19 RMS(Cart)= 0.02403121 RMS(Int)= 0.44620890 Iteration 20 RMS(Cart)= 0.02251580 RMS(Int)= 0.41118830 Iteration 21 RMS(Cart)= 0.02161510 RMS(Int)= 0.37714244 Iteration 22 RMS(Cart)= 0.02101226 RMS(Int)= 0.34602477 Iteration 23 RMS(Cart)= 0.01907201 RMS(Int)= 0.31842014 Iteration 24 RMS(Cart)= 0.01674289 RMS(Int)= 0.29482525 Iteration 25 RMS(Cart)= 0.01299949 RMS(Int)= 0.27545088 Iteration 26 RMS(Cart)= 0.01169248 RMS(Int)= 0.25933021 Iteration 27 RMS(Cart)= 0.01030815 RMS(Int)= 0.24563581 Iteration 28 RMS(Cart)= 0.00978938 RMS(Int)= 0.23374188 Iteration 29 RMS(Cart)= 0.00910536 RMS(Int)= 0.22357277 Iteration 30 RMS(Cart)= 0.00831268 RMS(Int)= 0.21518686 Iteration 31 RMS(Cart)= 0.00766649 RMS(Int)= 0.20862166 Iteration 32 RMS(Cart)= 0.00744207 RMS(Int)= 0.20363943 Iteration 33 RMS(Cart)= 0.00749202 RMS(Int)= 0.20009842 Iteration 34 RMS(Cart)= 0.00717286 RMS(Int)= 0.19799051 Iteration 35 RMS(Cart)= 0.00501634 RMS(Int)= 0.19724603 Iteration 36 RMS(Cart)= 0.00117919 RMS(Int)= 0.19720935 Iteration 37 RMS(Cart)= 0.00067238 RMS(Int)= 0.19719637 Iteration 38 RMS(Cart)= 0.00050407 RMS(Int)= 0.19718990 Iteration 39 RMS(Cart)= 0.00042571 RMS(Int)= 0.19718648 Iteration 40 RMS(Cart)= 0.00038011 RMS(Int)= 0.19718496 Iteration 41 RMS(Cart)= 0.00034952 RMS(Int)= 0.19718483 Iteration 42 RMS(Cart)= 0.00032698 RMS(Int)= 0.19718579 Iteration 43 RMS(Cart)= 0.00030929 RMS(Int)= 0.19718767 Iteration 44 RMS(Cart)= 0.00029476 RMS(Int)= 0.19719033 Iteration 45 RMS(Cart)= 0.00028243 RMS(Int)= 0.19719367 Iteration 46 RMS(Cart)= 0.00027170 RMS(Int)= 0.19719762 Iteration 47 RMS(Cart)= 0.00026221 RMS(Int)= 0.19720212 Iteration 48 RMS(Cart)= 0.00025367 RMS(Int)= 0.19720711 Iteration 49 RMS(Cart)= 0.00024592 RMS(Int)= 0.19721256 Iteration 50 RMS(Cart)= 0.00023867 RMS(Int)= 0.19721841 Iteration 51 RMS(Cart)= 0.00023187 RMS(Int)= 0.19722463 Iteration 52 RMS(Cart)= 0.00022554 RMS(Int)= 0.19723120 Iteration 53 RMS(Cart)= 0.00021961 RMS(Int)= 0.19723808 Iteration 54 RMS(Cart)= 0.00021405 RMS(Int)= 0.19724526 Iteration 55 RMS(Cart)= 0.00020880 RMS(Int)= 0.19725270 Iteration 56 RMS(Cart)= 0.00020385 RMS(Int)= 0.19726039 Iteration 57 RMS(Cart)= 0.00019915 RMS(Int)= 0.19726832 Iteration 58 RMS(Cart)= 0.00019470 RMS(Int)= 0.19727646 Iteration 59 RMS(Cart)= 0.00019045 RMS(Int)= 0.19728479 Iteration 60 RMS(Cart)= 0.00018641 RMS(Int)= 0.19729332 Iteration 61 RMS(Cart)= 0.00018255 RMS(Int)= 0.19730201 Iteration 62 RMS(Cart)= 0.00017886 RMS(Int)= 0.19731087 Iteration 63 RMS(Cart)= 0.00017532 RMS(Int)= 0.19731987 Iteration 64 RMS(Cart)= 0.00017193 RMS(Int)= 0.19732901 Iteration 65 RMS(Cart)= 0.00016868 RMS(Int)= 0.19733828 Iteration 66 RMS(Cart)= 0.00016555 RMS(Int)= 0.19734768 Iteration 67 RMS(Cart)= 0.00016254 RMS(Int)= 0.19735718 Iteration 68 RMS(Cart)= 0.00015965 RMS(Int)= 0.19736679 Iteration 69 RMS(Cart)= 0.00015686 RMS(Int)= 0.19737650 Iteration 70 RMS(Cart)= 0.00015416 RMS(Int)= 0.19738629 Iteration 71 RMS(Cart)= 0.00015156 RMS(Int)= 0.19739617 Iteration 72 RMS(Cart)= 0.00014905 RMS(Int)= 0.19740613 Iteration 73 RMS(Cart)= 0.00014662 RMS(Int)= 0.19741616 Iteration 74 RMS(Cart)= 0.00014406 RMS(Int)= 0.19742621 Iteration 75 RMS(Cart)= 0.00014158 RMS(Int)= 0.19743628 Iteration 76 RMS(Cart)= 0.00013917 RMS(Int)= 0.19744635 Iteration 77 RMS(Cart)= 0.00013685 RMS(Int)= 0.19745644 Iteration 78 RMS(Cart)= 0.00013459 RMS(Int)= 0.19746653 Iteration 79 RMS(Cart)= 0.00013241 RMS(Int)= 0.19747662 Iteration 80 RMS(Cart)= 0.00013029 RMS(Int)= 0.19748670 Iteration 81 RMS(Cart)= 0.00012823 RMS(Int)= 0.19749678 Iteration 82 RMS(Cart)= 0.00012624 RMS(Int)= 0.19750686 Iteration 83 RMS(Cart)= 0.00012430 RMS(Int)= 0.19751692 Iteration 84 RMS(Cart)= 0.00012242 RMS(Int)= 0.19752697 Iteration 85 RMS(Cart)= 0.00012059 RMS(Int)= 0.19753701 Iteration 86 RMS(Cart)= 0.00011881 RMS(Int)= 0.19754703 Iteration 87 RMS(Cart)= 0.00011707 RMS(Int)= 0.19755703 Iteration 88 RMS(Cart)= 0.00011538 RMS(Int)= 0.19756701 Iteration 89 RMS(Cart)= 0.00011374 RMS(Int)= 0.19757697 Iteration 90 RMS(Cart)= 0.00011214 RMS(Int)= 0.19758691 Iteration 91 RMS(Cart)= 0.00011058 RMS(Int)= 0.19759682 Iteration 92 RMS(Cart)= 0.00010905 RMS(Int)= 0.19760671 Iteration 93 RMS(Cart)= 0.00010757 RMS(Int)= 0.19761657 Iteration 94 RMS(Cart)= 0.00010611 RMS(Int)= 0.19762639 Iteration 95 RMS(Cart)= 0.00010470 RMS(Int)= 0.19763619 Iteration 96 RMS(Cart)= 0.00010331 RMS(Int)= 0.19764596 Iteration 97 RMS(Cart)= 0.00010195 RMS(Int)= 0.19765569 Iteration 98 RMS(Cart)= 0.00010062 RMS(Int)= 0.19766538 Iteration 99 RMS(Cart)= 0.00009932 RMS(Int)= 0.19767504 Iteration100 RMS(Cart)= 0.00009805 RMS(Int)= 0.19768466 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.10460896 RMS(Int)= 0.72380585 Iteration 2 RMS(Cart)= 0.08755201 RMS(Int)= 0.63909399 Iteration 3 RMS(Cart)= 0.06738063 RMS(Int)= 0.56220321 Iteration 4 RMS(Cart)= 0.05805971 RMS(Int)= 0.49090932 Iteration 5 RMS(Cart)= 0.05257380 RMS(Int)= 0.42731220 Iteration 6 RMS(Cart)= 0.04335142 RMS(Int)= 0.37328492 Iteration 7 RMS(Cart)= 0.00084047 RMS(Int)= 0.37207014 Iteration 8 RMS(Cart)= 0.00083033 RMS(Int)= 0.37086809 Iteration 9 RMS(Cart)= 0.00082047 RMS(Int)= 0.36967848 Iteration 10 RMS(Cart)= 0.00081086 RMS(Int)= 0.36850101 Iteration 11 RMS(Cart)= 0.00080150 RMS(Int)= 0.36733541 Iteration 12 RMS(Cart)= 0.00079238 RMS(Int)= 0.36618144 Iteration 13 RMS(Cart)= 0.00078348 RMS(Int)= 0.36503883 Iteration 14 RMS(Cart)= 0.00066516 RMS(Int)= 0.36406726 Iteration 15 RMS(Cart)= 0.00065872 RMS(Int)= 0.36310369 Iteration 16 RMS(Cart)= 0.00065244 RMS(Int)= 0.36214798 Iteration 17 RMS(Cart)= 0.00064631 RMS(Int)= 0.36119995 Iteration 18 RMS(Cart)= 0.00064032 RMS(Int)= 0.36025945 Iteration 19 RMS(Cart)= 0.00063448 RMS(Int)= 0.35932632 Iteration 20 RMS(Cart)= 0.00062878 RMS(Int)= 0.35840042 Iteration 21 RMS(Cart)= 0.00062321 RMS(Int)= 0.35748160 Iteration 22 RMS(Cart)= 0.00061777 RMS(Int)= 0.35656972 Iteration 23 RMS(Cart)= 0.00061245 RMS(Int)= 0.35566464 Iteration 24 RMS(Cart)= 0.00060726 RMS(Int)= 0.35476622 Iteration 25 RMS(Cart)= 0.00060223 RMS(Int)= 0.48859023 Iteration 26 RMS(Cart)= 0.03035512 RMS(Int)= 0.45714080 Iteration 27 RMS(Cart)= 0.02475528 RMS(Int)= 0.43302028 Iteration 28 RMS(Cart)= 0.02296146 RMS(Int)= 0.41361954 Iteration 29 RMS(Cart)= 0.02176288 RMS(Int)= 0.37811923 Iteration 30 RMS(Cart)= 0.02106673 RMS(Int)= 0.35702233 Iteration 31 RMS(Cart)= 0.01735108 RMS(Int)= 0.33076621 Iteration 32 RMS(Cart)= 0.01385320 RMS(Int)= 0.31037713 Iteration 33 RMS(Cart)= 0.00977814 RMS(Int)= 0.29066436 Iteration 34 RMS(Cart)= 0.00811929 RMS(Int)= 0.27231469 Iteration 35 RMS(Cart)= 0.00821172 RMS(Int)= 0.25468778 Iteration 36 RMS(Cart)= 0.00829720 RMS(Int)= 0.23806765 Iteration 37 RMS(Cart)= 0.00834692 RMS(Int)= 0.22270364 Iteration 38 RMS(Cart)= 0.00822159 RMS(Int)= 0.20884131 Iteration 39 RMS(Cart)= 0.00808317 RMS(Int)= 0.19675404 Iteration 40 RMS(Cart)= 0.00762728 RMS(Int)= 0.18656635 Iteration 41 RMS(Cart)= 0.00671445 RMS(Int)= 0.17838972 Iteration 42 RMS(Cart)= 0.00582271 RMS(Int)= 0.17228769 Iteration 43 RMS(Cart)= 0.00509468 RMS(Int)= 0.16778955 Iteration 44 RMS(Cart)= 0.00506434 RMS(Int)= 0.16471984 Iteration 45 RMS(Cart)= 0.00525025 RMS(Int)= 0.16306612 Iteration 46 RMS(Cart)= 0.00472148 RMS(Int)= 0.16273550 Iteration 47 RMS(Cart)= 0.00427564 RMS(Int)= 0.16276056 Iteration 48 RMS(Cart)= 0.00311330 RMS(Int)= 0.16287481 Iteration 49 RMS(Cart)= 0.00111609 RMS(Int)= 0.16296757 Iteration 50 RMS(Cart)= 0.00057149 RMS(Int)= 0.16302543 Iteration 51 RMS(Cart)= 0.00043503 RMS(Int)= 0.16306264 Iteration 52 RMS(Cart)= 0.00034783 RMS(Int)= 0.16308719 Iteration 53 RMS(Cart)= 0.00028259 RMS(Int)= 0.16310409 Iteration 54 RMS(Cart)= 0.00023195 RMS(Int)= 0.16311621 Iteration 55 RMS(Cart)= 0.00019134 RMS(Int)= 0.16312519 Iteration 56 RMS(Cart)= 0.00015875 RMS(Int)= 0.16313203 Iteration 57 RMS(Cart)= 0.00013210 RMS(Int)= 0.16313739 Iteration 58 RMS(Cart)= 0.00011012 RMS(Int)= 0.16314168 Iteration 59 RMS(Cart)= 0.00009191 RMS(Int)= 0.16314517 Iteration 60 RMS(Cart)= 0.00007676 RMS(Int)= 0.16314803 Iteration 61 RMS(Cart)= 0.00006414 RMS(Int)= 0.16315040 Iteration 62 RMS(Cart)= 0.00005361 RMS(Int)= 0.16315238 Iteration 63 RMS(Cart)= 0.00004482 RMS(Int)= 0.16315402 Iteration 64 RMS(Cart)= 0.00003748 RMS(Int)= 0.16315539 Iteration 65 RMS(Cart)= 0.00003134 RMS(Int)= 0.16315654 Iteration 66 RMS(Cart)= 0.00002621 RMS(Int)= 0.16315750 Iteration 67 RMS(Cart)= 0.00002192 RMS(Int)= 0.16315831 Iteration 68 RMS(Cart)= 0.00001833 RMS(Int)= 0.16315898 Iteration 69 RMS(Cart)= 0.00001533 RMS(Int)= 0.16315954 Iteration 70 RMS(Cart)= 0.00001282 RMS(Int)= 0.16316002 Iteration 71 RMS(Cart)= 0.00001072 RMS(Int)= 0.16316041 Iteration 72 RMS(Cart)= 0.00000897 RMS(Int)= 0.16316074 Iteration 73 RMS(Cart)= 0.00000750 RMS(Int)= 0.16316102 Iteration 74 RMS(Cart)= 0.00000627 RMS(Int)= 0.16316125 Iteration 75 RMS(Cart)= 0.00000525 RMS(Int)= 0.16316144 Iteration 76 RMS(Cart)= 0.00000439 RMS(Int)= 0.16316161 Iteration 77 RMS(Cart)= 0.00000367 RMS(Int)= 0.16316174 Iteration 78 RMS(Cart)= 0.00000307 RMS(Int)= 0.16316185 Iteration 79 RMS(Cart)= 0.00000257 RMS(Int)= 0.16316195 Iteration 80 RMS(Cart)= 0.00000215 RMS(Int)= 0.16316203 Iteration 81 RMS(Cart)= 0.00000180 RMS(Int)= 0.16316209 Iteration 82 RMS(Cart)= 0.00000150 RMS(Int)= 0.16316215 Iteration 83 RMS(Cart)= 0.00000126 RMS(Int)= 0.16316220 Iteration 84 RMS(Cart)= 0.00000105 RMS(Int)= 0.16316224 Iteration 85 RMS(Cart)= 0.00000088 RMS(Int)= 0.16316227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52881 -0.00344 -0.00406 -0.00100 -0.14596 2.38285 R2 2.74384 -0.00159 -0.00328 -0.00392 -0.17803 2.56581 R3 2.08879 -0.00050 -0.00007 0.00093 0.00077 2.08956 R4 8.48996 -0.00129 -0.02752 0.38661 0.33515 8.82511 R5 7.93292 -0.00086 -0.10758 0.68378 0.41963 8.35255 R6 6.89111 0.00033 -0.00423 -0.21373 -0.12568 6.76543 R7 6.73981 0.00038 -0.02263 2.93237 2.02489 8.76469 R8 2.08289 -0.00248 -0.00585 -0.00254 -0.04289 2.03999 R9 6.49124 0.00059 -0.10649 -0.26607 -0.34237 6.14887 R10 2.08522 -0.00132 -0.00547 0.00022 0.13269 2.21790 R11 2.52428 -0.00052 -0.00082 -0.00130 -0.07237 2.45191 R12 7.02807 -0.00007 0.04431 -2.29102 -2.04967 4.97840 R13 8.27530 -0.00044 0.00986 -2.55079 -2.26858 6.00672 R14 2.07951 -0.00141 -0.00363 -0.00142 -0.05779 2.02172 R15 6.66014 0.00061 0.14321 -5.29407 -4.49978 2.16036 R16 2.08434 -0.00105 -0.00327 -0.00178 0.01463 2.09897 R17 2.08888 -0.00040 -0.00008 -0.00009 -0.00016 2.08871 R18 9.04868 -0.00084 0.05451 -2.61959 -2.25073 6.79795 R19 8.98333 -0.00013 0.12236 -5.39733 -4.66110 4.32223 R20 2.07649 -0.00011 -0.00044 -0.00441 0.18088 2.25737 R21 2.50738 -0.00067 -0.00085 0.00036 0.43577 2.94315 R22 8.03170 -0.00096 -0.00273 -0.70397 -0.67488 7.35682 R23 2.07900 -0.00119 -0.00265 -0.00056 0.06580 2.14480 R24 4.82366 0.00163 0.02594 -0.27982 -0.11826 4.70540 R25 2.07677 -0.00065 -0.00084 0.00019 0.03038 2.10715 R26 7.69189 -0.00041 0.02497 -1.69505 -1.55882 6.13308 R27 2.07995 -0.00095 -0.00320 0.00337 0.84393 2.92388 R28 5.04068 0.00085 0.04949 -2.47668 -2.15099 2.88969 A1 2.18832 -0.00008 0.00334 0.01135 -0.16211 2.02621 A2 2.10088 -0.00031 -0.00689 -0.01437 0.10303 2.20391 A3 1.99399 0.00039 0.00354 0.00300 0.05373 2.04771 A4 1.42813 0.00003 0.00059 0.27177 0.14365 1.57178 A5 1.42472 -0.00007 0.02425 0.38798 0.31627 1.74099 A6 2.84815 -0.00043 -0.01898 -0.22748 -0.19440 2.65374 A7 2.71655 -0.00021 -0.04615 -0.16149 -0.22614 2.49041 A8 2.40415 0.00051 -0.02044 0.33057 0.25097 2.65512 A9 2.12901 -0.00070 -0.00111 -0.01545 -0.10140 2.02761 A10 2.14583 0.00068 0.00210 0.01874 0.07284 2.21867 A11 1.74981 0.00019 0.02132 -0.31678 -0.15040 1.59940 A12 0.53351 -0.00021 0.00384 -0.14357 -0.22905 0.30446 A13 0.25879 -0.00018 -0.02130 0.31613 0.18265 0.44144 A14 2.04171 0.00022 -0.02511 -0.44937 -0.54011 1.50160 A15 2.00833 0.00002 -0.00097 -0.00328 0.02806 2.03638 A16 0.41532 -0.00019 0.05234 -0.18816 0.16142 0.57675 A17 2.37675 -0.00026 0.03586 -0.16087 0.12092 2.49767 A18 2.12400 0.00010 0.00132 0.00525 -0.11626 2.00773 A19 2.15407 -0.00010 -0.00161 -0.00810 0.04952 2.20359 A20 1.73028 0.00017 -0.02947 0.14205 0.00444 1.73471 A21 0.42260 -0.00021 0.00221 0.04022 -0.05946 0.36314 A22 0.39493 -0.00004 0.00229 -0.06099 -0.04453 0.35040 A23 1.48522 0.00023 0.01059 0.16655 0.35373 1.83894 A24 2.00509 0.00000 0.00031 0.00291 0.06030 2.06539 A25 0.52192 -0.00025 0.00029 -0.16209 -0.20922 0.31270 A26 2.18872 0.00026 0.00438 -0.00228 -0.09101 2.09770 A27 2.00134 -0.00014 -0.00272 0.00085 0.01749 2.01884 A28 1.63723 0.00004 0.00907 -0.16878 -0.13885 1.49838 A29 1.84809 -0.00001 -0.00644 -0.05399 -0.06488 1.78320 A30 2.09312 -0.00011 -0.00166 0.00143 0.07232 2.16545 A31 2.64200 0.00010 -0.00502 0.16880 0.12307 2.76507 A32 2.43247 0.00016 0.00465 0.05370 0.04518 2.47765 A33 1.58951 -0.00031 -0.01292 1.46065 1.13600 2.72551 A34 1.91427 0.00017 0.05010 -1.59577 -1.11645 0.79782 A35 0.49087 -0.00068 0.00000 -0.00753 -0.05808 0.43278 A36 0.27317 -0.00034 0.01434 -0.21219 -0.26348 0.00969 A37 2.11617 -0.00018 0.06272 -1.59175 -1.16491 0.95126 A38 2.13815 0.00016 0.00322 0.00055 0.47175 2.60989 A39 1.13576 0.00026 0.00856 1.42149 1.19105 2.32681 A40 1.99932 -0.00003 -0.00016 0.00292 -0.20951 1.78981 A41 1.31966 0.00001 -0.02725 1.66952 1.39662 2.71627 A42 2.30379 -0.00039 0.07828 -1.46324 -1.07618 1.22761 A43 2.14572 -0.00014 -0.00307 -0.00347 -0.26485 1.88087 A44 2.09568 -0.00009 0.05930 -1.63806 -1.28886 0.80682 A45 1.26395 0.00008 -0.07000 -0.13783 -0.31905 0.94490 A46 0.23198 -0.00035 0.00533 0.16751 0.19141 0.42339 A47 1.27349 0.00007 -0.02739 -0.11141 -0.05034 1.22315 A48 1.39095 -0.00026 -0.02223 1.52262 1.29512 2.68607 A49 1.22964 -0.00026 -0.03107 1.44514 1.17517 2.40481 A50 2.09475 0.00000 0.00297 -0.10250 0.02700 2.12175 A51 0.45841 -0.00015 -0.00377 0.16013 0.12630 0.58471 A52 0.09914 0.00017 -0.01071 0.15531 0.15178 0.25092 A53 2.14720 0.00011 -0.00305 -0.00936 -0.50469 1.64252 A54 1.63299 -0.00043 -0.01255 1.51769 1.35031 2.98329 A55 2.12681 0.00026 0.00972 0.01433 0.65361 2.78042 A56 1.28698 -0.00016 -0.02231 1.58043 1.36799 2.65497 A57 2.05218 0.00011 -0.04425 -0.34433 -0.40095 1.65123 A58 2.00917 -0.00037 -0.00667 -0.00495 -0.15055 1.85862 A59 2.13875 0.00007 -0.02276 -0.15252 -0.23221 1.90654 A60 1.00412 0.00042 0.06578 -1.54614 -0.79654 0.20758 A61 0.37142 -0.00030 0.00074 -0.01341 -0.03371 0.33771 A62 1.32510 0.00020 0.04838 -1.53210 -1.09578 0.22932 D1 0.02138 -0.00013 -0.04078 0.12073 0.08648 0.10786 D2 3.13537 0.00001 0.00226 0.01156 0.04329 -3.10453 D3 0.00070 -0.00004 -0.00251 0.01049 0.00041 0.00111 D4 -3.12335 -0.00025 -0.03578 0.11416 0.20425 -2.91910 D5 -0.00936 -0.00011 0.00726 0.00499 0.16105 0.15169 D6 3.13916 -0.00016 0.00249 0.00392 0.11817 -3.02586 D7 0.00828 0.00005 0.05881 -0.25801 -0.13278 -0.12450 D8 -3.13441 0.00008 0.05901 -0.25324 -0.08125 3.06752 D9 -0.04529 0.00001 0.07842 -0.23605 -0.00161 -0.04690 D10 0.05090 -0.00011 0.10074 -0.26449 -0.05509 -0.00419 D11 -3.13035 0.00017 0.05405 -0.25177 -0.23973 2.91311 D12 0.01015 0.00020 0.05425 -0.24700 -0.18820 -0.17805 D13 3.09927 0.00012 0.07366 -0.22981 -0.10856 2.99071 D14 -3.08773 0.00000 0.09598 -0.25825 -0.16203 3.03342 D15 -0.07882 0.00003 0.01276 -0.12352 -0.04765 -0.12646 D16 3.06168 0.00006 0.01297 -0.11875 0.00388 3.06556 D17 -0.13239 -0.00002 0.03238 -0.10156 0.08352 -0.04887 D18 -0.03620 -0.00014 0.05469 -0.13000 0.03005 -0.00615 D19 -0.32605 0.00014 0.01621 -0.10704 0.02253 -0.30352 D20 2.81444 0.00016 0.01641 -0.10227 0.07406 2.88851 D21 -0.37962 0.00009 0.03582 -0.08508 0.15370 -0.22592 D22 -0.28344 -0.00003 0.05814 -0.11352 0.10023 -0.18321 D23 2.71563 0.00029 -0.11428 0.16894 -0.10559 2.61005 D24 0.52914 0.00021 -0.12655 -0.05057 -0.37129 0.15785 D25 3.09415 0.00002 -0.02166 0.07085 0.06807 -3.12097 D26 2.86998 -0.00002 -0.11834 0.18539 0.04956 2.91954 D27 -0.71341 0.00031 -0.22207 0.81176 0.37611 -0.33730 D28 -2.89990 0.00022 -0.23435 0.59225 0.11040 -2.78950 D29 -0.33489 0.00003 -0.12946 0.71367 0.54977 0.21487 D30 -0.55906 0.00000 -0.22614 0.82821 0.53126 -0.02780 D31 -1.96436 -0.00031 0.03355 0.47831 0.62147 -1.34289 D32 -0.41963 0.00013 0.02556 -0.01449 0.21350 -0.20613 D33 2.72311 0.00010 0.02534 -0.01949 0.15746 2.88058 D34 -3.14098 0.00005 0.00046 -0.00001 0.19034 -2.95064 D35 0.00176 0.00002 0.00025 -0.00501 0.13431 0.13607 D36 0.00902 0.00013 -0.00547 -0.00936 0.05713 0.06615 D37 -3.13143 0.00011 -0.00568 -0.01436 0.00110 -3.13032 D38 0.48868 0.00018 -0.12108 0.17759 -0.26893 0.21975 D39 -1.56328 0.00017 -0.10291 -0.49582 -0.71914 -2.28242 D40 3.11166 0.00000 0.01134 0.01522 0.17762 -2.99391 D41 2.66271 0.00023 0.16697 0.79113 0.76393 -2.85655 D42 -2.75257 0.00002 -0.08391 0.17943 -0.10265 -2.85522 D43 1.47866 0.00001 -0.06574 -0.49397 -0.55286 0.92580 D44 -0.12959 -0.00016 0.04852 0.01707 0.34390 0.21431 D45 -0.57854 0.00007 0.20414 0.79297 0.93021 0.35167 D46 -2.60643 -0.00091 0.20878 -0.34494 -0.06235 -2.66879 D47 -0.26554 -0.00005 0.06346 -0.00814 0.11268 -0.15286 D48 -0.16148 0.00001 0.03653 0.04438 0.07306 -0.08842 D49 1.82348 -0.00015 0.02378 0.72326 0.69480 2.51829 D50 -0.38306 0.00001 0.09227 -0.11410 0.03979 -0.34327 D51 -1.31713 -0.00010 0.02354 0.70210 0.78801 -0.52912 D52 -0.24649 -0.00014 0.06348 -0.01337 0.19272 -0.05377 D53 -0.44194 0.00018 0.07451 0.25325 0.25847 -0.18347 D54 -0.33788 0.00023 0.04758 0.30578 0.21885 -0.11903 D55 1.64708 0.00008 0.03483 0.98466 0.84059 2.48768 D56 -0.55946 0.00024 0.10332 0.14730 0.18558 -0.37388 D57 -1.49353 0.00013 0.03459 0.96350 0.93380 -0.55973 D58 -0.42288 0.00009 0.07452 0.24803 0.33851 -0.08437 D59 -2.09054 0.00014 0.03963 -0.70970 -0.67212 -2.76266 D60 -1.98648 0.00020 0.01269 -0.65718 -0.71174 -2.69822 D61 -0.00151 0.00004 -0.00005 0.02171 -0.09000 -0.09151 D62 -2.20806 0.00020 0.06844 -0.81566 -0.74502 -2.95307 D63 3.14106 0.00009 -0.00030 0.00054 0.00321 -3.13892 D64 -2.07148 0.00005 0.03964 -0.71493 -0.59208 -2.66356 D65 -0.61863 0.00044 0.10282 0.55135 0.40480 -0.21383 D66 -0.51456 0.00049 0.07588 0.60387 0.36518 -0.14938 D67 1.47040 0.00034 0.06314 1.28276 0.98693 2.45732 D68 -0.73615 0.00050 0.13163 0.44539 0.33191 -0.40424 D69 -1.67022 0.00039 0.06289 1.26159 1.08013 -0.59008 D70 -0.59957 0.00035 0.10283 0.54612 0.48484 -0.11473 D71 1.05138 0.00015 0.04218 -0.74762 -0.56973 0.48165 D72 1.15544 0.00020 0.01524 -0.69510 -0.60935 0.54609 D73 3.14040 0.00005 0.00250 -0.01621 0.01239 -3.13039 D74 0.93386 0.00021 0.07099 -0.85358 -0.64263 0.29124 D75 -0.00021 0.00009 0.00225 -0.03738 0.10560 0.10539 D76 1.07044 0.00006 0.04219 -0.75285 -0.48969 0.58074 D77 -0.49125 0.00019 0.04390 0.43612 0.33341 -0.15784 D78 -0.38719 0.00024 0.01696 0.48864 0.29380 -0.09339 D79 1.59777 0.00009 0.00422 1.16753 0.91554 2.51331 D80 -0.60877 0.00025 0.07271 0.33016 0.26052 -0.34825 D81 -1.54284 0.00014 0.00397 1.14636 1.00874 -0.53410 D82 -0.47220 0.00010 0.04391 0.43089 0.41345 -0.05874 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 4.182951 0.001800 NO RMS Displacement 0.511831 0.001200 NO Predicted change in Energy=-1.562707D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.885554 0.563898 0.016980 2 6 0 0.782855 1.171342 0.088139 3 6 0 0.671328 -1.389031 -0.085728 4 6 0 1.816369 -0.782010 -0.148207 5 1 0 2.886897 1.004874 0.176755 6 1 0 2.784368 -1.298279 -0.282864 7 6 0 -2.778134 0.807458 0.023651 8 1 0 -3.848863 1.247233 0.318751 9 6 0 -1.750143 -0.361902 0.062100 10 1 0 -2.373644 -0.994276 0.736415 11 1 0 0.726592 -2.456613 -0.043426 12 1 0 0.836133 2.245295 0.183774 13 1 0 -0.441117 -1.147230 -0.190285 14 1 0 -2.354918 1.618686 -0.647896 15 1 0 -0.290455 0.700278 0.028229 16 1 0 -0.321695 -0.907165 0.038443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.260951 0.000000 3 C 2.301918 2.568692 0.000000 4 C 1.357771 2.222519 1.297496 0.000000 5 H 1.105746 2.112477 3.272373 2.108218 0.000000 6 H 2.089372 3.200426 2.124155 1.105300 2.350803 7 C 4.670049 3.580113 4.090882 4.864709 5.670537 8 H 5.782868 4.638077 5.248393 6.035787 6.741615 9 C 3.751991 2.961012 2.634458 3.597322 4.835634 10 H 4.591979 3.882480 3.178617 4.287636 5.655361 11 H 3.235789 3.630775 1.069848 2.000722 4.086231 12 H 1.989020 1.079518 3.648029 3.199319 2.396732 13 H 2.895569 2.636551 1.143212 2.287225 3.980194 14 H 4.419982 3.253841 4.303552 4.838663 5.341670 15 H 2.180308 1.173663 2.302874 2.582056 3.195373 16 H 2.652629 2.354292 1.110725 2.149842 3.737658 6 7 8 9 10 6 H 0.000000 7 C 5.955628 0.000000 8 H 7.130310 1.194549 0.000000 9 C 4.643015 1.557449 2.657031 0.000000 10 H 5.266539 1.979366 2.715710 1.115057 0.000000 11 H 2.373501 4.789756 5.897834 3.245484 3.515401 12 H 4.070661 3.893063 4.792029 3.674384 4.593790 13 H 3.230346 3.054214 4.195868 1.547252 2.148681 14 H 5.920658 1.134980 1.817762 2.189195 2.957066 15 H 3.680428 2.489991 3.611901 1.805564 2.777178 16 H 3.147036 2.995703 4.142573 1.529161 2.169158 11 12 13 14 15 11 H 0.000000 12 H 4.708668 0.000000 13 H 1.760567 3.644244 0.000000 14 H 5.144818 3.356652 3.394456 0.000000 15 H 3.317451 1.918456 1.866477 2.358521 0.000000 16 H 1.872538 3.361501 0.352434 3.314359 1.607779 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 -1.734438 -0.866347 0.038931 2 6 0 -0.544152 -1.281580 0.067178 3 6 0 -0.867236 1.264857 -0.030032 4 6 0 -1.895839 0.475983 -0.086138 5 1 0 -2.643257 -1.473397 0.206899 6 1 0 -2.939817 0.825699 -0.183597 7 6 0 2.902755 -0.323014 -0.063949 8 1 0 4.039471 -0.584382 0.193951 9 6 0 1.695020 0.655565 0.033032 10 1 0 2.221744 1.365443 0.712728 11 1 0 -1.099175 2.306462 0.046376 12 1 0 -0.414431 -2.351387 0.130785 13 1 0 0.266784 1.216272 -0.166311 14 1 0 2.603417 -1.175564 -0.750777 15 1 0 0.433231 -0.635460 -0.001641 16 1 0 0.195369 0.953527 0.057461 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4189120 1.8411072 1.4427244 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0133904507 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.626070703992 A.U. after 16 cycles Convg = 0.4673D-08 -V/T = 1.0296 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.82D-01 Max=3.09D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=6.77D-02 Max=3.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=1.02D-02 Max=7.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=2.03D-03 Max=1.40D-02 LinEq1: Iter= 4 NonCon= 51 RMS=4.07D-04 Max=1.81D-03 LinEq1: Iter= 5 NonCon= 51 RMS=6.60D-05 Max=4.05D-04 LinEq1: Iter= 6 NonCon= 51 RMS=9.49D-06 Max=6.88D-05 LinEq1: Iter= 7 NonCon= 50 RMS=1.43D-06 Max=6.78D-06 LinEq1: Iter= 8 NonCon= 4 RMS=2.06D-07 Max=1.14D-06 LinEq1: Iter= 9 NonCon= 2 RMS=2.87D-08 Max=1.08D-07 LinEq1: Iter= 10 NonCon= 0 RMS=4.49D-09 Max=1.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 68.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.115892386 0.034848830 0.007470992 2 6 -0.125528926 0.096453052 0.006171783 3 6 0.132356435 -0.132747988 -0.006474482 4 6 0.072395089 -0.073770793 -0.013222491 5 1 0.000642111 0.005879254 -0.004500248 6 1 0.000495058 -0.009273643 0.000793486 7 6 0.116045675 -0.061802997 -0.039859474 8 1 0.051499504 -0.048851943 -0.000066927 9 6 -0.211765387 0.133664668 0.039789153 10 1 0.015926449 -0.017108192 -0.002061999 11 1 -0.000956541 -0.036940750 -0.002354577 12 1 -0.012653240 0.020310774 0.004370101 13 1 -0.245289050 -0.292606383 -0.318135943 14 1 -0.007020487 -0.010286341 0.011725768 15 1 0.026382177 0.038349724 0.001824588 16 1 0.071578747 0.353882727 0.314530271 ------------------------------------------------------------------- Cartesian Forces: Max 0.353882727 RMS 0.116855289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.136060811 RMS 0.035442048 Search for a local minimum. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. DE= 5.52D-01 DEPred=-1.56D-01 R=-3.53D+00 Trust test=-3.53D+00 RLast= 1.06D+01 DXMaxT set to 4.43D-01 ITU= -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quintic linear search produced a step of -0.50094. Iteration 1 RMS(Cart)= 0.10100242 RMS(Int)= 0.31749214 Iteration 2 RMS(Cart)= 0.06376981 RMS(Int)= 0.24760767 Iteration 3 RMS(Cart)= 0.04735487 RMS(Int)= 0.18690670 Iteration 4 RMS(Cart)= 0.03758188 RMS(Int)= 0.13221382 Iteration 5 RMS(Cart)= 0.02840415 RMS(Int)= 0.08503331 Iteration 6 RMS(Cart)= 0.02396341 RMS(Int)= 0.04987598 Iteration 7 RMS(Cart)= 0.01751293 RMS(Int)= 0.03588394 Iteration 8 RMS(Cart)= 0.00389005 RMS(Int)= 0.03538539 Iteration 9 RMS(Cart)= 0.00024300 RMS(Int)= 0.03538465 Iteration 10 RMS(Cart)= 0.00001801 RMS(Int)= 0.03538464 Iteration 11 RMS(Cart)= 0.00000156 RMS(Int)= 0.03538464 Iteration 12 RMS(Cart)= 0.00000013 RMS(Int)= 0.03538464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38285 0.06696 0.06969 0.00000 0.10417 2.48702 R2 2.56581 0.13136 0.08641 0.00000 0.13611 2.70192 R3 2.08956 0.00228 -0.00045 0.00000 -0.00045 2.08911 R4 8.82511 0.00436 -0.19113 0.00000 -0.20857 8.61655 R5 8.35255 0.00963 -0.30104 0.00000 -0.29091 8.06164 R6 6.76543 -0.01399 0.05939 0.00000 0.02132 6.78676 R7 8.76469 -0.04848 -1.03345 0.00000 -0.91821 7.84648 R8 2.03999 0.00880 0.01654 0.00000 0.02300 2.06299 R9 6.14887 -0.02477 0.08160 0.00000 0.04005 6.18891 R10 2.21790 -0.02556 -0.07109 0.00000 -0.13295 2.08495 R11 2.45191 0.01079 0.03556 0.00000 0.03970 2.49162 R12 4.97840 0.04802 1.06417 0.00000 1.06960 6.04800 R13 6.00672 0.01540 1.14475 0.00000 1.14335 7.15006 R14 2.02172 0.02020 0.02588 0.00000 0.01412 2.03583 R15 2.16036 0.03937 2.37503 0.00000 2.35941 4.51977 R16 2.09897 0.07619 -0.01009 0.00000 -0.01945 2.07951 R17 2.08871 0.00467 0.00002 0.00000 0.00002 2.08873 R18 6.79795 0.06560 1.17351 0.00000 1.15487 7.95282 R19 4.32223 0.10154 2.43824 0.00000 2.47065 6.79288 R20 2.25737 -0.01705 -0.09098 0.00000 -0.15774 2.09963 R21 2.94315 -0.10175 -0.21901 0.00000 -0.25378 2.68937 R22 7.35682 0.00324 0.33577 0.00000 0.33984 7.69666 R23 2.14480 -0.00057 -0.03520 0.00000 -0.03937 2.10543 R24 4.70540 -0.00096 0.08114 0.00000 0.03145 4.73685 R25 2.10715 -0.02530 -0.01593 0.00000 -0.02395 2.08320 R26 6.13308 0.02274 0.80196 0.00000 0.83508 6.96815 R27 2.92388 0.05587 -0.42546 0.00000 -0.47966 2.44422 R28 2.88969 -0.00683 1.11930 0.00000 1.10667 3.99636 A1 2.02621 -0.00759 0.08403 0.00000 0.13776 2.16397 A2 2.20391 -0.01386 -0.05743 0.00000 -0.08662 2.11729 A3 2.04771 0.02082 -0.02392 0.00000 -0.04610 2.00161 A4 1.57178 -0.03441 -0.07146 0.00000 -0.04353 1.52825 A5 1.74099 -0.03377 -0.13796 0.00000 -0.11624 1.62475 A6 2.65374 0.01287 0.08136 0.00000 0.09605 2.74979 A7 2.49041 0.01337 0.07432 0.00000 0.09584 2.58625 A8 2.65512 -0.03647 -0.14298 0.00000 -0.14747 2.50765 A9 2.02761 0.03293 0.04985 0.00000 0.07148 2.09909 A10 2.21867 -0.02984 -0.03472 0.00000 -0.04531 2.17336 A11 1.59940 0.00380 0.09334 0.00000 0.07703 1.67644 A12 0.30446 0.00318 0.11798 0.00000 0.12554 0.42999 A13 0.44144 -0.00741 -0.10948 0.00000 -0.10701 0.33443 A14 1.50160 0.00777 0.24936 0.00000 0.27660 1.77820 A15 2.03638 -0.00299 -0.01488 0.00000 -0.02578 2.01060 A16 0.57675 -0.00645 -0.03668 0.00000 -0.12571 0.45104 A17 2.49767 0.00345 -0.03030 0.00000 -0.08350 2.41418 A18 2.00773 0.01757 0.05935 0.00000 0.06298 2.07071 A19 2.20359 -0.10319 -0.02617 0.00000 -0.01919 2.18441 A20 1.73471 -0.01925 -0.02710 0.00000 0.01336 1.74807 A21 0.36314 -0.01305 0.03165 0.00000 0.08797 0.45111 A22 0.35040 0.09336 0.02424 0.00000 -0.00505 0.34535 A23 1.83894 -0.08789 -0.16825 0.00000 -0.26312 1.57582 A24 2.06539 0.08529 -0.02994 0.00000 -0.03899 2.02640 A25 0.31270 0.13606 0.10506 0.00000 0.17857 0.49127 A26 2.09770 0.01160 0.04929 0.00000 0.08668 2.18439 A27 2.01884 -0.01147 -0.01106 0.00000 -0.03785 1.98099 A28 1.49838 0.01527 0.07722 0.00000 0.09377 1.59214 A29 1.78320 0.04081 0.02707 0.00000 0.08159 1.86479 A30 2.16545 0.00000 -0.03763 0.00000 -0.04783 2.11762 A31 2.76507 -0.00362 -0.06589 0.00000 -0.05505 2.71002 A32 2.47765 -0.02906 -0.01871 0.00000 -0.04781 2.42984 A33 2.72551 -0.00945 -0.57997 0.00000 -0.55089 2.17462 A34 0.79782 0.03306 0.60158 0.00000 0.55523 1.35304 A35 0.43278 0.01408 0.02910 0.00000 0.04359 0.47637 A36 0.00969 0.02013 0.14410 0.00000 0.17297 0.18266 A37 0.95126 0.04619 0.63650 0.00000 0.60721 1.55848 A38 2.60989 -0.03052 -0.23360 0.00000 -0.28764 2.32226 A39 2.32681 -0.02019 -0.58941 0.00000 -0.58219 1.74462 A40 1.78981 0.00287 0.10482 0.00000 0.09697 1.88678 A41 2.71627 -0.02860 -0.72263 0.00000 -0.72267 1.99360 A42 1.22761 0.04708 0.60519 0.00000 0.58092 1.80853 A43 1.88087 0.02663 0.13008 0.00000 0.19292 2.07379 A44 0.80682 0.05179 0.69571 0.00000 0.69173 1.49855 A45 0.94490 -0.00456 0.10073 0.00000 0.11473 1.05962 A46 0.42339 -0.00544 -0.09139 0.00000 -0.11207 0.31132 A47 1.22315 -0.00791 0.00209 0.00000 -0.03499 1.18816 A48 2.68607 -0.01667 -0.66754 0.00000 -0.67798 2.00809 A49 2.40481 -0.01336 -0.61492 0.00000 -0.62001 1.78480 A50 2.12175 -0.01175 -0.01102 0.00000 -0.03468 2.08707 A51 0.58471 0.00241 -0.06645 0.00000 -0.07209 0.51262 A52 0.25092 -0.08314 -0.08508 0.00000 -0.08758 0.16334 A53 1.64252 0.02199 0.25024 0.00000 0.35287 1.99539 A54 2.98329 -0.01123 -0.68702 0.00000 -0.70405 2.27925 A55 2.78042 0.02324 -0.31921 0.00000 -0.36981 2.41061 A56 2.65497 -0.09786 -0.70412 0.00000 -0.71158 1.94339 A57 1.65123 -0.01164 0.16350 0.00000 0.18112 1.83235 A58 1.85862 -0.04354 0.06978 0.00000 0.01844 1.87706 A59 1.90654 0.05186 0.09711 0.00000 0.10848 2.01502 A60 0.20758 -0.03087 0.45456 0.00000 0.29422 0.50180 A61 0.33771 0.08776 0.01751 0.00000 0.01158 0.34929 A62 0.22932 0.10084 0.58976 0.00000 0.55946 0.78879 D1 0.10786 -0.01186 -0.07775 0.00000 -0.09139 0.01647 D2 -3.10453 -0.00124 -0.01978 0.00000 -0.01677 -3.12130 D3 0.00111 0.00222 -0.00232 0.00000 0.00133 0.00244 D4 -2.91910 -0.00646 -0.13252 0.00000 -0.17782 -3.09692 D5 0.15169 0.00417 -0.07455 0.00000 -0.10319 0.04850 D6 -3.02586 0.00762 -0.05709 0.00000 -0.08509 -3.11095 D7 -0.12450 0.01197 0.11616 0.00000 0.10199 -0.02251 D8 3.06752 0.00931 0.09052 0.00000 0.07262 3.14015 D9 -0.04690 0.00672 0.06702 0.00000 0.04028 -0.00663 D10 -0.00419 0.00802 0.11265 0.00000 0.10869 0.10449 D11 2.91311 0.00488 0.16572 0.00000 0.17945 3.09256 D12 -0.17805 0.00223 0.14008 0.00000 0.15008 -0.02796 D13 2.99071 -0.00036 0.11657 0.00000 0.11774 3.10845 D14 3.03342 0.00093 0.16220 0.00000 0.18615 -3.06362 D15 -0.12646 0.00783 0.03464 0.00000 0.02303 -0.10343 D16 3.06556 0.00518 0.00900 0.00000 -0.00633 3.05923 D17 -0.04887 0.00258 -0.01451 0.00000 -0.03868 -0.08754 D18 -0.00615 0.00388 0.03112 0.00000 0.02973 0.02358 D19 -0.30352 0.00914 0.00239 0.00000 -0.02442 -0.32794 D20 2.88851 0.00649 -0.02325 0.00000 -0.05379 2.83472 D21 -0.22592 0.00390 -0.04675 0.00000 -0.08614 -0.31206 D22 -0.18321 0.00519 -0.00112 0.00000 -0.01772 -0.20094 D23 2.61005 -0.02334 -0.04359 0.00000 -0.00039 2.60966 D24 0.15785 -0.00632 0.07915 0.00000 0.11008 0.26793 D25 -3.12097 -0.00460 -0.05239 0.00000 -0.05459 3.10763 D26 2.91954 -0.00340 -0.12474 0.00000 -0.16864 2.75090 D27 -0.33730 -0.01503 -0.37590 0.00000 -0.32437 -0.66167 D28 -2.78950 0.00199 -0.25316 0.00000 -0.21390 -3.00340 D29 0.21487 0.00371 -0.38469 0.00000 -0.37857 -0.16370 D30 -0.02780 0.00491 -0.45705 0.00000 -0.49263 -0.52043 D31 -1.34289 0.03472 -0.28299 0.00000 -0.30640 -1.64930 D32 -0.20613 -0.00792 -0.08537 0.00000 -0.12615 -0.33228 D33 2.88058 -0.00533 -0.05748 0.00000 -0.09389 2.78669 D34 -2.95064 -0.01286 -0.09496 0.00000 -0.10969 -3.06033 D35 0.13607 -0.01027 -0.06707 0.00000 -0.07743 0.05864 D36 0.06615 -0.00892 -0.03324 0.00000 -0.04949 0.01666 D37 -3.13032 -0.00633 -0.00535 0.00000 -0.01723 3.13564 D38 0.21975 -0.00724 0.03249 0.00000 0.07072 0.29047 D39 -2.28242 -0.00646 0.27336 0.00000 0.34842 -1.93400 D40 -2.99391 -0.01073 -0.07940 0.00000 -0.09682 -3.09073 D41 -2.85655 0.06731 -0.24172 0.00000 -0.23095 -3.08750 D42 -2.85522 -0.01386 -0.01941 0.00000 -0.00726 -2.86248 D43 0.92580 -0.01307 0.22145 0.00000 0.27043 1.19623 D44 0.21431 -0.01734 -0.13131 0.00000 -0.17481 0.03950 D45 0.35167 0.06070 -0.29363 0.00000 -0.30894 0.04273 D46 -2.66879 0.00661 0.20750 0.00000 0.23672 -2.43206 D47 -0.15286 0.00354 -0.00286 0.00000 -0.00633 -0.15919 D48 -0.08842 0.00114 -0.00576 0.00000 -0.00367 -0.09209 D49 2.51829 -0.00470 -0.32798 0.00000 -0.32851 2.18978 D50 -0.34327 0.00595 0.05797 0.00000 0.09729 -0.24598 D51 -0.52912 -0.04984 -0.37487 0.00000 -0.40281 -0.93193 D52 -0.05377 0.02301 -0.04295 0.00000 -0.07922 -0.13299 D53 -0.18347 0.00158 -0.06657 0.00000 -0.05709 -0.24056 D54 -0.11903 -0.00082 -0.06947 0.00000 -0.05444 -0.17346 D55 2.48768 -0.00666 -0.39168 0.00000 -0.37927 2.10841 D56 -0.37388 0.00399 -0.00573 0.00000 0.04653 -0.32735 D57 -0.55973 -0.05180 -0.43858 0.00000 -0.45357 -1.01330 D58 -0.08437 0.02105 -0.10666 0.00000 -0.12999 -0.21436 D59 -2.76266 -0.00226 0.37015 0.00000 0.40270 -2.35996 D60 -2.69822 -0.00466 0.36726 0.00000 0.40535 -2.29287 D61 -0.09151 -0.01050 0.04504 0.00000 0.08052 -0.01100 D62 -2.95307 0.00015 0.43099 0.00000 0.50632 -2.44676 D63 -3.13892 -0.05564 -0.00186 0.00000 0.00621 -3.13271 D64 -2.66356 0.01721 0.33006 0.00000 0.32980 -2.33376 D65 -0.21383 0.00347 -0.11598 0.00000 -0.08612 -0.29994 D66 -0.14938 0.00107 -0.11887 0.00000 -0.08346 -0.23284 D67 2.45732 -0.00477 -0.44109 0.00000 -0.40830 2.04902 D68 -0.40424 0.00588 -0.05514 0.00000 0.01750 -0.38674 D69 -0.59008 -0.04991 -0.48799 0.00000 -0.48260 -1.07269 D70 -0.11473 0.02294 -0.15606 0.00000 -0.15901 -0.27374 D71 0.48165 0.01566 0.32101 0.00000 0.33228 0.81392 D72 0.54609 0.01326 0.31812 0.00000 0.33493 0.88102 D73 -3.13039 0.00742 -0.00410 0.00000 0.01010 -3.12030 D74 0.29124 0.01807 0.38185 0.00000 0.43590 0.72713 D75 0.10539 -0.03772 -0.05100 0.00000 -0.06421 0.04118 D76 0.58074 0.03513 0.28093 0.00000 0.25938 0.84012 D77 -0.15784 -0.00651 -0.12996 0.00000 -0.11304 -0.27088 D78 -0.09339 -0.00891 -0.13286 0.00000 -0.11039 -0.20378 D79 2.51331 -0.01475 -0.45507 0.00000 -0.43523 2.07808 D80 -0.34825 -0.00410 -0.06912 0.00000 -0.00942 -0.35767 D81 -0.53410 -0.05989 -0.50197 0.00000 -0.50953 -1.04362 D82 -0.05874 0.01296 -0.17005 0.00000 -0.18594 -0.24468 Item Value Threshold Converged? Maximum Force 0.136061 0.000450 NO RMS Force 0.035442 0.000300 NO Maximum Displacement 2.134833 0.001800 NO RMS Displacement 0.274396 0.001200 NO Predicted change in Energy=-9.265601D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.952347 0.706190 0.058148 2 6 0 0.890034 1.468732 0.206725 3 6 0 0.797753 -1.435061 -0.130905 4 6 0 1.900053 -0.711710 -0.118316 5 1 0 2.972806 1.130342 0.088352 6 1 0 2.895589 -1.179276 -0.227840 7 6 0 -2.604908 0.697162 -0.090242 8 1 0 -3.254994 1.421508 0.445673 9 6 0 -2.301446 -0.677122 0.121011 10 1 0 -2.800288 -1.122862 0.997208 11 1 0 0.884179 -2.506942 -0.195815 12 1 0 0.999476 2.549157 0.318454 13 1 0 -1.570822 -1.596378 -0.421301 14 1 0 -2.156838 1.217402 -0.967685 15 1 0 -0.149345 1.098679 0.213403 16 1 0 -0.222471 -1.037268 -0.022042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316074 0.000000 3 C 2.440038 2.924811 0.000000 4 C 1.429795 2.424894 1.318507 0.000000 5 H 1.105511 2.113399 3.370493 2.141650 0.000000 6 H 2.127552 3.350081 2.115594 1.105308 2.332440 7 C 4.559679 3.591397 4.015736 4.720210 5.597360 8 H 5.270508 4.152179 4.991712 5.607425 6.244834 9 C 4.473506 3.846763 3.200464 4.208452 5.575458 10 H 5.178301 4.578176 3.783650 4.848365 6.263510 11 H 3.395542 3.996005 1.077317 2.064187 4.203921 12 H 2.090992 1.091687 4.014550 3.411020 2.441314 13 H 4.236084 3.980594 2.391757 3.594636 5.323467 14 H 4.266036 3.275032 4.057754 4.571789 5.237942 15 H 2.143656 1.103310 2.726790 2.754555 3.124814 16 H 2.788532 2.751370 1.100431 2.149503 3.862708 6 7 8 9 10 6 H 0.000000 7 C 5.813383 0.000000 8 H 6.711734 1.111078 0.000000 9 C 5.232880 1.423156 2.327855 0.000000 10 H 5.826401 2.129133 2.642871 1.102383 0.000000 11 H 2.410290 4.738265 5.742559 3.687388 4.112698 12 H 4.218399 4.072899 4.403214 4.619951 5.327536 13 H 4.490015 2.537569 3.563105 1.293424 1.935968 14 H 5.640785 1.114147 1.801440 2.189839 3.122766 15 H 3.828237 2.506633 3.131010 2.791692 3.546420 16 H 3.128070 2.947695 3.931988 2.114783 2.773326 11 12 13 14 15 11 H 0.000000 12 H 5.083494 0.000000 13 H 2.628118 4.933471 0.000000 14 H 4.869734 3.659241 2.925630 0.000000 15 H 3.773081 1.853298 3.112359 2.332186 0.000000 16 H 1.847922 3.804148 1.513295 3.117620 2.150128 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 -1.909631 -0.734272 0.027249 2 6 0 -0.833320 -1.486673 0.113846 3 6 0 -0.792128 1.433753 -0.040880 4 6 0 -1.882445 0.692602 -0.059972 5 1 0 -2.922667 -1.176591 0.043590 6 1 0 -2.886742 1.149320 -0.127074 7 6 0 2.644424 -0.639258 -0.178249 8 1 0 3.313319 -1.384856 0.302538 9 6 0 2.321965 0.713707 0.123214 10 1 0 2.825626 1.111750 1.019393 11 1 0 -0.896564 2.505989 -0.036866 12 1 0 -0.923928 -2.573676 0.158506 13 1 0 1.569345 1.652849 -0.350624 14 1 0 2.192697 -1.110711 -1.081021 15 1 0 0.200004 -1.100342 0.130654 16 1 0 0.235727 1.047116 0.029655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9089790 1.6892019 1.2776429 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.5107520560 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.131172731609 A.U. after 14 cycles Convg = 0.3894D-08 -V/T = 1.0062 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.36D-01 Max=3.49D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.48D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.91D-03 Max=2.80D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.38D-04 Max=4.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.63D-05 Max=6.84D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.20D-05 Max=1.00D-04 LinEq1: Iter= 6 NonCon= 49 RMS=1.30D-06 Max=8.23D-06 LinEq1: Iter= 7 NonCon= 8 RMS=1.72D-07 Max=1.39D-06 LinEq1: Iter= 8 NonCon= 2 RMS=2.31D-08 Max=1.23D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=1.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.020875710 0.000924121 -0.000308357 2 6 -0.021522839 0.020658159 0.002042468 3 6 -0.008349242 -0.009237830 0.003807574 4 6 0.021833052 -0.002089509 -0.000922550 5 1 -0.000146696 0.001924938 -0.001103091 6 1 0.000000698 -0.003433213 -0.000515459 7 6 0.042023996 -0.098602105 -0.017022715 8 1 0.005098506 -0.024024494 0.005225479 9 6 -0.013559249 0.057551514 -0.015727680 10 1 0.003172001 -0.002422584 -0.002849236 11 1 -0.004110389 -0.017454663 -0.003727514 12 1 -0.002387168 0.006287996 0.001982094 13 1 -0.058925966 0.072166770 0.021510204 14 1 -0.000826428 -0.007264521 0.005862834 15 1 0.002198722 0.000571453 -0.000275024 16 1 0.014625292 0.004443969 0.002020971 ------------------------------------------------------------------- Cartesian Forces: Max 0.098602105 RMS 0.024166889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.118938612 RMS 0.012395631 Search for a local minimum. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 ITU= 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quintic linear search produced a step of -0.99708. Iteration 1 RMS(Cart)= 0.09373275 RMS(Int)= 0.31804214 Iteration 2 RMS(Cart)= 0.06033689 RMS(Int)= 0.24538644 Iteration 3 RMS(Cart)= 0.05289420 RMS(Int)= 0.18031199 Iteration 4 RMS(Cart)= 0.04335849 RMS(Int)= 0.12337579 Iteration 5 RMS(Cart)= 0.02711561 RMS(Int)= 0.07458015 Iteration 6 RMS(Cart)= 0.02394010 RMS(Int)= 0.03115396 Iteration 7 RMS(Cart)= 0.01629750 RMS(Int)= 0.00188373 Iteration 8 RMS(Cart)= 0.00121452 RMS(Int)= 0.00011218 Iteration 9 RMS(Cart)= 0.00000194 RMS(Int)= 0.00011216 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48702 0.01690 0.03485 0.00000 0.03507 2.52209 R2 2.70192 0.01631 0.03628 0.00000 0.03650 2.73842 R3 2.08911 0.00057 -0.00044 0.00000 -0.00044 2.08867 R4 8.61655 0.00282 -0.17246 0.00000 -0.17262 8.44393 R5 8.06164 0.00009 -0.30912 0.00000 -0.30926 7.75238 R6 6.78676 0.00024 0.09695 0.00000 0.09688 6.88364 R7 7.84648 -0.00947 -1.14147 0.00000 -1.14139 6.70509 R8 2.06299 0.00323 0.01000 0.00000 0.01004 2.07303 R9 6.18891 -0.00312 0.12248 0.00000 0.12245 6.31136 R10 2.08495 0.00002 -0.00893 0.00000 -0.00899 2.07596 R11 2.49162 0.01465 0.03119 0.00000 0.03122 2.52283 R12 6.04800 0.00097 1.05168 0.00000 1.05160 7.09960 R13 7.15006 -0.00531 1.13853 0.00000 1.13846 8.28853 R14 2.03583 0.01383 0.03745 0.00000 0.03745 2.07328 R15 4.51977 0.01166 2.37479 0.00000 2.37498 6.89475 R16 2.07951 -0.00326 -0.00068 0.00000 -0.00077 2.07875 R17 2.08873 0.00150 0.00002 0.00000 0.00002 2.08875 R18 7.95282 0.01245 1.18427 0.00000 1.18421 9.13703 R19 6.79288 0.00871 2.38968 0.00000 2.38996 9.18284 R20 2.09963 -0.01004 -0.02381 0.00000 -0.02382 2.07582 R21 2.68937 -0.11894 -0.18289 0.00000 -0.18309 2.50629 R22 7.69666 0.00116 0.32947 0.00000 0.32955 8.02621 R23 2.10543 -0.00566 -0.03082 0.00000 -0.03089 2.07454 R24 4.73685 0.00107 0.13015 0.00000 0.13009 4.86694 R25 2.08320 -0.00002 -0.00782 0.00000 -0.00781 2.07540 R26 6.96815 -0.00321 0.76359 0.00000 0.76360 7.73175 R27 2.44422 -0.07865 -0.36857 0.00000 -0.36865 2.07557 R28 3.99636 0.00893 1.12444 0.00000 1.12436 5.12072 A1 2.16397 -0.00911 0.02989 0.00000 0.02997 2.19395 A2 2.11729 -0.00114 -0.02794 0.00000 -0.02800 2.08929 A3 2.00161 0.01023 -0.00165 0.00000 -0.00167 1.99994 A4 1.52825 -0.01365 -0.09883 0.00000 -0.09886 1.42939 A5 1.62475 -0.01395 -0.15871 0.00000 -0.15875 1.46600 A6 2.74979 0.00352 0.06616 0.00000 0.06625 2.81605 A7 2.58625 0.00434 0.05236 0.00000 0.05244 2.63869 A8 2.50765 -0.00889 -0.13755 0.00000 -0.13753 2.37012 A9 2.09909 0.00792 0.02796 0.00000 0.02809 2.12718 A10 2.17336 -0.00915 -0.02393 0.00000 -0.02392 2.14944 A11 1.67644 0.00097 0.10898 0.00000 0.10884 1.78527 A12 0.42999 0.00077 0.10967 0.00000 0.10978 0.53977 A13 0.33443 0.00028 -0.11122 0.00000 -0.11121 0.22323 A14 1.77820 0.00107 0.22055 0.00000 0.22066 1.99885 A15 2.01060 0.00124 -0.00390 0.00000 -0.00404 2.00656 A16 0.45104 0.00034 0.05234 0.00000 0.05230 0.50334 A17 2.41418 0.00060 0.02294 0.00000 0.02287 2.43704 A18 2.07071 0.00768 0.05534 0.00000 0.05533 2.12605 A19 2.18441 -0.01189 -0.03296 0.00000 -0.03294 2.15147 A20 1.74807 -0.00784 -0.06726 0.00000 -0.06719 1.68088 A21 0.45111 -0.00947 -0.02471 0.00000 -0.02459 0.42652 A22 0.34535 0.00928 0.05329 0.00000 0.05327 0.39862 A23 1.57582 0.01324 -0.07254 0.00000 -0.07262 1.50320 A24 2.02640 0.00424 -0.02072 0.00000 -0.02073 2.00566 A25 0.49127 -0.00867 0.03106 0.00000 0.03111 0.52238 A26 2.18439 -0.00252 0.01168 0.00000 0.01183 2.19621 A27 1.98099 0.00657 0.01573 0.00000 0.01562 1.99661 A28 1.59214 -0.00185 0.06020 0.00000 0.06032 1.65247 A29 1.86479 -0.01574 -0.02748 0.00000 -0.02731 1.83749 A30 2.11762 -0.00405 -0.02722 0.00000 -0.02725 2.09037 A31 2.71002 -0.00471 -0.07626 0.00000 -0.07627 2.63375 A32 2.42984 0.00910 0.01043 0.00000 0.01037 2.44020 A33 2.17462 -0.00031 -0.60511 0.00000 -0.60506 1.56956 A34 1.35304 0.00807 0.64378 0.00000 0.64362 1.99666 A35 0.47637 0.00330 0.01445 0.00000 0.01452 0.49089 A36 0.18266 0.00213 0.11435 0.00000 0.11451 0.29717 A37 1.55848 0.01063 0.66147 0.00000 0.66135 2.21983 A38 2.32226 -0.01360 -0.17816 0.00000 -0.17856 2.14369 A39 1.74462 -0.00165 -0.59269 0.00000 -0.59281 1.15181 A40 1.88678 0.00972 0.11194 0.00000 0.11211 1.99889 A41 1.99360 -0.00216 -0.71777 0.00000 -0.71790 1.27570 A42 1.80853 0.01084 0.62535 0.00000 0.62524 2.43377 A43 2.07379 0.00379 0.06656 0.00000 0.06680 2.14060 A44 1.49855 0.00972 0.69505 0.00000 0.69503 2.19357 A45 1.05962 -0.00096 0.08610 0.00000 0.08617 1.14579 A46 0.31132 0.00121 -0.07016 0.00000 -0.07025 0.24107 A47 1.18816 -0.00150 0.03906 0.00000 0.03906 1.22722 A48 2.00809 0.00861 -0.65269 0.00000 -0.65268 1.35541 A49 1.78480 0.00762 -0.60576 0.00000 -0.60573 1.17907 A50 2.08707 -0.00262 0.01264 0.00000 0.01259 2.09966 A51 0.51262 0.00391 -0.06039 0.00000 -0.06039 0.45223 A52 0.16334 -0.00451 -0.08201 0.00000 -0.08203 0.08130 A53 1.99539 0.00007 0.14625 0.00000 0.14658 2.14197 A54 2.27925 0.01101 -0.66547 0.00000 -0.66548 1.61377 A55 2.41061 -0.01440 -0.26664 0.00000 -0.26708 2.14353 A56 1.94339 0.00326 -0.69198 0.00000 -0.69199 1.25140 A57 1.83235 -0.00588 0.14483 0.00000 0.14486 1.97721 A58 1.87706 0.01434 0.12052 0.00000 0.12063 1.99769 A59 2.01502 -0.00123 0.08512 0.00000 0.08517 2.10019 A60 0.50180 -0.00850 0.61140 0.00000 0.61128 1.11307 A61 0.34929 0.00843 0.02331 0.00000 0.02332 0.37261 A62 0.78879 -0.00728 0.61604 0.00000 0.61599 1.40477 D1 0.01647 0.00249 -0.06364 0.00000 -0.06379 -0.04732 D2 -3.12130 0.00073 -0.02265 0.00000 -0.02271 3.13918 D3 0.00244 0.00157 -0.00595 0.00000 -0.00592 -0.00348 D4 -3.09692 0.00298 -0.08648 0.00000 -0.08665 3.09962 D5 0.04850 0.00122 -0.04550 0.00000 -0.04556 0.00294 D6 -3.11095 0.00206 -0.02879 0.00000 -0.02878 -3.13973 D7 -0.02251 0.00247 0.12952 0.00000 0.12952 0.10701 D8 3.14015 0.00282 0.10777 0.00000 0.10777 -3.03527 D9 -0.00663 0.00313 0.09323 0.00000 0.09319 0.08656 D10 0.10449 0.00267 0.11584 0.00000 0.11586 0.22035 D11 3.09256 0.00186 0.15093 0.00000 0.15093 -3.03970 D12 -0.02796 0.00221 0.12917 0.00000 0.12918 0.10122 D13 3.10845 0.00253 0.11463 0.00000 0.11460 -3.06014 D14 -3.06362 0.00207 0.13724 0.00000 0.13727 -2.92635 D15 -0.10343 0.00273 0.04599 0.00000 0.04592 -0.05750 D16 3.05923 0.00308 0.02423 0.00000 0.02418 3.08341 D17 -0.08754 0.00340 0.00969 0.00000 0.00959 -0.07795 D18 0.02358 0.00293 0.03230 0.00000 0.03226 0.05584 D19 -0.32794 0.00354 0.02912 0.00000 0.02904 -0.29891 D20 2.83472 0.00389 0.00736 0.00000 0.00729 2.84201 D21 -0.31206 0.00420 -0.00718 0.00000 -0.00729 -0.31935 D22 -0.20094 0.00374 0.01543 0.00000 0.01537 -0.18556 D23 2.60966 -0.00986 -0.08637 0.00000 -0.08609 2.52357 D24 0.26793 0.00147 0.04778 0.00000 0.04799 0.31592 D25 3.10763 -0.00071 -0.04984 0.00000 -0.04990 3.05773 D26 2.75090 0.00145 -0.08014 0.00000 -0.08019 2.67071 D27 -0.66167 -0.00827 -0.42477 0.00000 -0.42456 -1.08623 D28 -3.00340 0.00306 -0.29061 0.00000 -0.29049 2.98930 D29 -0.16370 0.00088 -0.38823 0.00000 -0.38837 -0.55207 D30 -0.52043 0.00304 -0.41853 0.00000 -0.41866 -0.93909 D31 -1.64930 0.00230 -0.25776 0.00000 -0.25781 -1.90711 D32 -0.33228 0.00073 -0.04414 0.00000 -0.04421 -0.37649 D33 2.78669 0.00047 -0.02080 0.00000 -0.02088 2.76581 D34 -3.06033 0.00030 -0.07964 0.00000 -0.07963 -3.13997 D35 0.05864 0.00004 -0.05630 0.00000 -0.05630 0.00234 D36 0.01666 0.00098 -0.01682 0.00000 -0.01679 -0.00013 D37 3.13564 0.00073 0.00652 0.00000 0.00654 -3.14101 D38 0.29047 0.00207 -0.00584 0.00000 -0.00562 0.28486 D39 -1.93400 -0.00289 0.19670 0.00000 0.19682 -1.73718 D40 -3.09073 0.00045 -0.06150 0.00000 -0.06151 3.13094 D41 -3.08750 0.00263 -0.25085 0.00000 -0.25081 2.94488 D42 -2.86248 0.00291 -0.03140 0.00000 -0.03127 -2.89376 D43 1.19623 -0.00206 0.17114 0.00000 0.17116 1.36739 D44 0.03950 0.00128 -0.08706 0.00000 -0.08717 -0.04767 D45 0.04273 0.00346 -0.27641 0.00000 -0.27647 -0.23374 D46 -2.43206 0.00543 0.17698 0.00000 0.17688 -2.25518 D47 -0.15919 -0.00185 0.00060 0.00000 0.00058 -0.15861 D48 -0.09209 -0.00101 -0.00780 0.00000 -0.00782 -0.09991 D49 2.18978 0.00164 -0.32526 0.00000 -0.32535 1.86442 D50 -0.24598 -0.00458 0.01838 0.00000 0.01835 -0.22763 D51 -0.93193 0.00015 -0.34452 0.00000 -0.34454 -1.27647 D52 -0.13299 0.00016 -0.00650 0.00000 -0.00655 -0.13954 D53 -0.24056 -0.00311 -0.07558 0.00000 -0.07552 -0.31609 D54 -0.17346 -0.00227 -0.08399 0.00000 -0.08392 -0.25738 D55 2.10841 0.00038 -0.40145 0.00000 -0.40146 1.70695 D56 -0.32735 -0.00584 -0.05781 0.00000 -0.05775 -0.38510 D57 -1.01330 -0.00112 -0.42071 0.00000 -0.42064 -1.43395 D58 -0.21436 -0.00110 -0.08268 0.00000 -0.08265 -0.29701 D59 -2.35996 -0.00389 0.33523 0.00000 0.33529 -2.02468 D60 -2.29287 -0.00305 0.32682 0.00000 0.32689 -1.96597 D61 -0.01100 -0.00040 0.00936 0.00000 0.00935 -0.00164 D62 -2.44676 -0.00662 0.35301 0.00000 0.35306 -2.09369 D63 -3.13271 -0.00190 -0.00989 0.00000 -0.00983 3.14064 D64 -2.33376 -0.00188 0.32813 0.00000 0.32816 -2.00560 D65 -0.29994 -0.00412 -0.14498 0.00000 -0.14476 -0.44470 D66 -0.23284 -0.00328 -0.15338 0.00000 -0.15315 -0.38600 D67 2.04902 -0.00063 -0.47084 0.00000 -0.47069 1.57833 D68 -0.38674 -0.00685 -0.12720 0.00000 -0.12698 -0.51372 D69 -1.07269 -0.00212 -0.49010 0.00000 -0.48988 -1.56257 D70 -0.27374 -0.00211 -0.15208 0.00000 -0.15189 -0.42563 D71 0.81392 0.00013 0.30764 0.00000 0.30770 1.12162 D72 0.88102 0.00098 0.29923 0.00000 0.29930 1.18032 D73 -3.12030 0.00363 -0.01823 0.00000 -0.01824 -3.13853 D74 0.72713 -0.00260 0.32541 0.00000 0.32547 1.05260 D75 0.04118 0.00213 -0.03749 0.00000 -0.03742 0.00376 D76 0.84012 0.00214 0.30054 0.00000 0.30057 1.14069 D77 -0.27088 -0.00307 -0.14596 0.00000 -0.14585 -0.41673 D78 -0.20378 -0.00222 -0.15437 0.00000 -0.15424 -0.35803 D79 2.07808 0.00043 -0.47183 0.00000 -0.47178 1.60630 D80 -0.35767 -0.00580 -0.12819 0.00000 -0.12807 -0.48575 D81 -1.04362 -0.00107 -0.49109 0.00000 -0.49097 -1.53459 D82 -0.24468 -0.00106 -0.15307 0.00000 -0.15298 -0.39766 Item Value Threshold Converged? Maximum Force 0.118939 0.000450 NO RMS Force 0.012396 0.000300 NO Maximum Displacement 2.164506 0.001800 NO RMS Displacement 0.266703 0.001200 NO Predicted change in Energy=-5.134286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051532 0.838826 0.054881 2 6 0 1.006949 1.639290 0.277019 3 6 0 0.887036 -1.341923 -0.133946 4 6 0 1.997453 -0.602244 -0.087623 5 1 0 3.065015 1.271629 -0.029801 6 1 0 2.986007 -1.091134 -0.161602 7 6 0 -2.390238 0.391060 -0.135356 8 1 0 -2.502714 1.215895 0.581331 9 6 0 -2.828003 -0.837095 0.107518 10 1 0 -3.331935 -1.113573 1.043343 11 1 0 0.923069 -2.433104 -0.242233 12 1 0 1.120593 2.725792 0.377044 13 1 0 -2.716229 -1.661515 -0.609555 14 1 0 -1.889160 0.666677 -1.072438 15 1 0 -0.023284 1.270076 0.372495 16 1 0 -0.124966 -0.916102 -0.066247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334631 0.000000 3 C 2.479390 3.011793 0.000000 4 C 1.449109 2.477607 1.335027 0.000000 5 H 1.105277 2.113042 3.403688 2.157414 0.000000 6 H 2.155192 3.400628 2.114081 1.105317 2.367755 7 C 4.468334 3.642665 3.707256 4.498973 5.526873 8 H 4.600053 3.548183 4.306327 4.899452 5.601446 9 C 5.159588 4.568158 3.756949 4.835106 6.260450 10 H 5.811251 5.195327 4.386100 5.472012 6.910991 11 H 3.473792 4.106221 1.097133 2.128439 4.284636 12 H 2.128633 1.096999 4.106332 3.472841 2.461888 13 H 5.424457 5.054047 3.648543 4.859348 6.508628 14 H 4.102382 3.339829 3.552816 4.205447 5.098717 15 H 2.142829 1.098551 2.812064 2.792968 3.114392 16 H 2.798498 2.815864 1.100025 2.145606 3.868265 6 7 8 9 10 6 H 0.000000 7 C 5.576880 0.000000 8 H 6.000032 1.098474 0.000000 9 C 5.825776 1.326269 2.131919 0.000000 10 H 6.431857 2.130738 2.515449 1.098252 0.000000 11 H 2.462336 4.354920 5.072420 4.091468 4.636694 12 H 4.282386 4.247289 3.930632 5.325243 5.916898 13 H 5.748173 2.131713 3.121424 1.098343 1.847000 14 H 5.261822 1.097801 1.847442 2.129566 3.118881 15 H 3.862176 2.575471 2.488799 3.518072 4.132674 16 H 3.117352 2.616277 3.258597 2.709768 3.399241 11 12 13 14 15 11 H 0.000000 12 H 5.199685 0.000000 13 H 3.738284 5.911265 0.000000 14 H 4.266910 3.924228 2.513719 0.000000 15 H 3.871307 1.851373 4.100074 2.435860 0.000000 16 H 1.852200 3.874444 2.750540 2.574877 2.232086 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 -2.112854 -0.518799 -0.011669 2 6 0 -1.200239 -1.484645 0.112889 3 6 0 -0.634126 1.471325 0.000388 4 6 0 -1.843019 0.904965 -0.010128 5 1 0 -3.179883 -0.784536 -0.123336 6 1 0 -2.746968 1.540981 -0.019334 7 6 0 2.345694 -0.722598 -0.225714 8 1 0 2.333345 -1.623261 0.403014 9 6 0 2.963064 0.395412 0.131915 10 1 0 3.503240 0.497321 1.082694 11 1 0 -0.505916 2.560939 0.002380 12 1 0 -1.475729 -2.546463 0.105490 13 1 0 2.976046 1.295600 -0.497250 14 1 0 1.808470 -0.823960 -1.177702 15 1 0 -0.126195 -1.285049 0.228671 16 1 0 0.302473 0.894475 0.009289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9757083 1.4767762 1.1599132 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8121467078 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739935647779E-01 A.U. after 13 cycles Convg = 0.4632D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.11D-01 Max=3.58D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.40D-03 Max=2.58D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.38D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.94D-05 Max=4.83D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.18D-06 Max=6.50D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.74D-07 Max=4.95D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.31D-08 Max=4.44D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-08 Max=5.61D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.35D-09 Max=7.63D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000242007 0.000059619 0.000010665 2 6 -0.000158084 0.000004263 -0.000118528 3 6 0.000073877 0.000679617 0.000241460 4 6 0.000309095 -0.000423068 0.000102743 5 1 0.000157367 -0.000196930 -0.000046213 6 1 0.000072949 -0.000048661 -0.000102447 7 6 -0.000380226 -0.000286922 0.000209903 8 1 -0.000073848 -0.000139825 0.000148414 9 6 -0.000048261 0.000019795 0.000353236 10 1 -0.000049820 0.000058796 0.000158295 11 1 0.000044543 -0.000444440 -0.000114793 12 1 0.000067564 0.000517736 0.000110799 13 1 0.000146303 0.000154734 -0.000203004 14 1 0.000376267 0.000158660 -0.000615571 15 1 -0.000491654 -0.000235329 0.000010842 16 1 -0.000288077 0.000121955 -0.000145801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679617 RMS 0.000250770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000675698 RMS 0.000101037 Search for a local minimum. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 ITU= 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00004 0.00000 0.00001 0.00005 0.00010 Eigenvalues --- 0.00054 0.00088 0.00547 0.00614 0.00706 Eigenvalues --- 0.00909 0.00955 0.01009 0.01193 0.01294 Eigenvalues --- 0.02684 0.02901 0.03063 0.03207 0.04008 Eigenvalues --- 0.04437 0.04997 0.05292 0.05500 0.05655 Eigenvalues --- 0.06329 0.07456 0.08385 0.20180 0.21063 Eigenvalues --- 0.26825 0.28596 0.31540 0.31757 0.33474 Eigenvalues --- 0.33875 0.34710 0.35423 0.44204 0.50533 Eigenvalues --- 0.58186 0.76044 RFO step: Lambda=-5.63095913D-05 EMin=-3.65327702D-05 Quintic linear search produced a step of 0.00062. Maximum step size ( 0.443) exceeded in Quadratic search. -- Step size scaled by 0.919 Iteration 1 RMS(Cart)= 0.05481314 RMS(Int)= 0.01773504 Iteration 2 RMS(Cart)= 0.00716870 RMS(Int)= 0.00295067 Iteration 3 RMS(Cart)= 0.00017313 RMS(Int)= 0.00292828 Iteration 4 RMS(Cart)= 0.00000290 RMS(Int)= 0.00292828 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52209 0.00042 0.00000 0.00063 0.00348 2.52557 R2 2.73842 0.00012 0.00000 0.00045 0.00254 2.74095 R3 2.08867 0.00007 0.00000 0.00010 0.00010 2.08877 R4 8.44393 0.00023 0.00000 0.04904 0.04768 8.49161 R5 7.75238 0.00007 0.00000 0.15692 0.15701 7.90939 R6 6.88364 -0.00002 0.00000 0.01904 0.01802 6.90166 R7 6.70509 0.00003 0.00000 0.03876 0.03937 6.74446 R8 2.07303 0.00039 0.00000 0.00120 0.00557 2.07860 R9 6.31136 -0.00011 0.00000 0.14402 0.14503 6.45639 R10 2.07596 0.00026 0.00000 0.00145 0.00701 2.08297 R11 2.52283 -0.00009 0.00000 0.00003 0.00053 2.52336 R12 7.09960 0.00002 0.00000 -0.05197 -0.05333 7.04627 R13 8.28853 0.00006 0.00000 -0.01506 -0.01561 8.27291 R14 2.07328 0.00040 0.00000 0.00130 0.00350 2.07678 R15 6.89475 -0.00007 0.00000 -0.17464 -0.17258 6.72217 R16 2.07875 0.00017 0.00000 0.00043 0.00275 2.08150 R17 2.08875 0.00009 0.00000 0.00010 0.00010 2.08885 R18 9.13703 0.00014 0.00000 -0.06370 -0.06437 9.07265 R19 9.18284 -0.00004 0.00000 -0.13960 -0.14271 9.04013 R20 2.07582 -0.00003 0.00000 -0.00001 -0.00013 2.07569 R21 2.50629 -0.00023 0.00000 -0.00005 0.00082 2.50710 R22 8.02621 0.00016 0.00000 0.02288 0.01983 8.04604 R23 2.07454 0.00068 0.00000 0.00169 0.00242 2.07696 R24 4.86694 -0.00029 0.00000 -0.03339 -0.02800 4.83893 R25 2.07540 0.00008 0.00000 0.00016 0.00071 2.07611 R26 7.73175 0.00007 0.00000 -0.03169 -0.03358 7.69818 R27 2.07557 -0.00001 0.00000 0.00023 0.00244 2.07800 R28 5.12072 -0.00011 0.00000 -0.05724 -0.05699 5.06373 A1 2.19395 0.00001 0.00000 0.00040 -0.00341 2.19054 A2 2.08929 0.00009 0.00000 0.00192 0.00886 2.09815 A3 1.99994 -0.00011 0.00000 -0.00230 -0.00545 1.99449 A4 1.42939 0.00002 0.00000 -0.00036 -0.00175 1.42764 A5 1.46600 0.00004 0.00000 -0.02883 -0.03056 1.43544 A6 2.81605 0.00010 0.00000 0.03288 0.03076 2.84681 A7 2.63869 0.00002 0.00000 0.06609 0.06764 2.70633 A8 2.37012 -0.00005 0.00000 0.02579 0.02396 2.39408 A9 2.12718 0.00008 0.00000 -0.00012 0.00003 2.12721 A10 2.14944 -0.00008 0.00000 0.00000 -0.00158 2.14786 A11 1.78527 -0.00003 0.00000 -0.02348 -0.02373 1.76154 A12 0.53977 0.00010 0.00000 -0.00556 -0.00584 0.53393 A13 0.22323 0.00002 0.00000 0.01630 0.02410 0.24732 A14 1.99885 -0.00005 0.00000 0.03516 0.03373 2.03258 A15 2.00656 0.00000 0.00000 0.00012 0.00155 2.00811 A16 0.50334 0.00008 0.00000 -0.08465 -0.08206 0.42128 A17 2.43704 0.00013 0.00000 -0.04564 -0.04549 2.39155 A18 2.12605 -0.00009 0.00000 -0.00118 -0.00159 2.12446 A19 2.15147 0.00011 0.00000 0.00203 0.00237 2.15385 A20 1.68088 -0.00005 0.00000 0.03474 0.03443 1.71531 A21 0.42652 0.00002 0.00000 -0.00311 -0.00257 0.42395 A22 0.39862 0.00002 0.00000 -0.00490 0.00213 0.40075 A23 1.50320 -0.00005 0.00000 -0.01787 -0.01584 1.48735 A24 2.00566 -0.00002 0.00000 -0.00086 -0.00079 2.00487 A25 0.52238 0.00004 0.00000 -0.00260 -0.00066 0.52172 A26 2.19621 -0.00016 0.00000 -0.00059 -0.00413 2.19208 A27 1.99661 0.00008 0.00000 0.00071 0.00266 1.99927 A28 1.65247 -0.00005 0.00000 -0.00599 -0.00855 1.64392 A29 1.83749 -0.00007 0.00000 0.01596 0.01116 1.84865 A30 2.09037 0.00008 0.00000 -0.00012 0.00147 2.09183 A31 2.63375 -0.00002 0.00000 0.00418 0.00388 2.63763 A32 2.44020 -0.00002 0.00000 -0.00774 -0.00707 2.43314 A33 1.56956 0.00005 0.00000 0.01282 0.01357 1.58313 A34 1.99666 -0.00002 0.00000 -0.06271 -0.06418 1.93248 A35 0.49089 0.00009 0.00000 -0.00233 -0.00141 0.48948 A36 0.29717 0.00003 0.00000 -0.02374 -0.02094 0.27622 A37 2.21983 0.00002 0.00000 -0.07613 -0.07774 2.14209 A38 2.14369 -0.00008 0.00000 -0.00177 -0.00377 2.13992 A39 1.15181 0.00000 0.00000 -0.01327 -0.01097 1.14083 A40 1.99889 0.00008 0.00000 0.00120 0.00039 1.99928 A41 1.27570 0.00003 0.00000 0.03803 0.03638 1.31208 A42 2.43377 0.00005 0.00000 -0.09315 -0.09695 2.33682 A43 2.14060 0.00000 0.00000 0.00057 0.00339 2.14399 A44 2.19357 0.00000 0.00000 -0.06963 -0.06949 2.12409 A45 1.14579 0.00001 0.00000 0.08537 0.08683 1.23263 A46 0.24107 0.00006 0.00000 -0.01769 -0.01160 0.22946 A47 1.22722 0.00000 0.00000 0.02583 0.02737 1.25459 A48 1.35541 0.00002 0.00000 0.03555 0.03014 1.38555 A49 1.17907 0.00006 0.00000 0.04293 0.04125 1.22032 A50 2.09966 -0.00002 0.00000 -0.00757 -0.00841 2.09125 A51 0.45223 0.00001 0.00000 0.00398 0.00425 0.45647 A52 0.08130 -0.00007 0.00000 0.01034 0.01345 0.09475 A53 2.14197 -0.00004 0.00000 0.00019 0.00307 2.14503 A54 1.61377 0.00006 0.00000 0.02705 0.01919 1.63296 A55 2.14353 -0.00010 0.00000 -0.00242 -0.00952 2.13401 A56 1.25140 -0.00001 0.00000 0.03701 0.02921 1.28060 A57 1.97721 -0.00001 0.00000 0.05015 0.05149 2.02870 A58 1.99769 0.00014 0.00000 0.00224 0.00645 2.00414 A59 2.10019 -0.00001 0.00000 0.02412 0.02737 2.12756 A60 1.11307 -0.00007 0.00000 -0.08448 -0.08073 1.03234 A61 0.37261 0.00008 0.00000 -0.00163 -0.00029 0.37232 A62 1.40477 -0.00002 0.00000 -0.06073 -0.05924 1.34553 D1 -0.04732 0.00005 0.00000 0.08022 0.07750 0.03018 D2 3.13918 -0.00001 0.00000 0.00037 -0.00210 3.13708 D3 -0.00348 -0.00001 0.00000 0.00114 0.00291 -0.00057 D4 3.09962 0.00008 0.00000 0.07565 0.07090 -3.11267 D5 0.00294 0.00002 0.00000 -0.00420 -0.00871 -0.00577 D6 -3.13973 0.00002 0.00000 -0.00343 -0.00370 3.13976 D7 0.10701 -0.00001 0.00000 -0.08344 -0.08099 0.02602 D8 -3.03527 -0.00003 0.00000 -0.08324 -0.08102 -3.11629 D9 0.08656 -0.00001 0.00000 -0.11306 -0.11147 -0.02491 D10 0.22035 0.00000 0.00000 -0.13950 -0.13877 0.08158 D11 -3.03970 -0.00004 0.00000 -0.07907 -0.07469 -3.11438 D12 0.10122 -0.00005 0.00000 -0.07887 -0.07473 0.02649 D13 -3.06014 -0.00004 0.00000 -0.10869 -0.10518 3.11787 D14 -2.92635 -0.00002 0.00000 -0.13512 -0.13247 -3.05882 D15 -0.05750 0.00001 0.00000 -0.01066 -0.00998 -0.06748 D16 3.08341 -0.00001 0.00000 -0.01047 -0.01001 3.07340 D17 -0.07795 0.00001 0.00000 -0.04029 -0.04046 -0.11841 D18 0.05584 0.00002 0.00000 -0.06672 -0.06776 -0.01192 D19 -0.29891 -0.00007 0.00000 -0.01730 -0.01472 -0.31363 D20 2.84201 -0.00008 0.00000 -0.01711 -0.01475 2.82725 D21 -0.31935 -0.00007 0.00000 -0.04692 -0.04521 -0.36456 D22 -0.18556 -0.00005 0.00000 -0.07336 -0.07250 -0.25806 D23 2.52357 -0.00008 0.00000 0.14143 0.14037 2.66394 D24 0.31592 0.00000 0.00000 0.15718 0.15742 0.47333 D25 3.05773 0.00000 0.00000 0.03645 0.03425 3.09198 D26 2.67071 0.00002 0.00000 0.18059 0.18515 2.85586 D27 -1.08623 -0.00010 0.00000 0.30680 0.30740 -0.77883 D28 2.98930 -0.00002 0.00000 0.32255 0.32445 -2.96944 D29 -0.55207 -0.00002 0.00000 0.20182 0.20129 -0.35079 D30 -0.93909 0.00000 0.00000 0.34596 0.35218 -0.58691 D31 -1.90711 -0.00002 0.00000 -0.02408 -0.02511 -1.93222 D32 -0.37649 -0.00008 0.00000 -0.04826 -0.04560 -0.42209 D33 2.76581 -0.00006 0.00000 -0.04846 -0.04556 2.72025 D34 -3.13997 -0.00004 0.00000 -0.00076 -0.00072 -3.14068 D35 0.00234 -0.00003 0.00000 -0.00097 -0.00068 0.00166 D36 -0.00013 -0.00003 0.00000 -0.00031 0.00512 0.00498 D37 -3.14101 -0.00001 0.00000 -0.00051 0.00515 -3.13586 D38 0.28486 0.00000 0.00000 0.14753 0.15043 0.43528 D39 -1.73718 0.00002 0.00000 0.12669 0.12696 -1.61023 D40 3.13094 -0.00002 0.00000 -0.01701 -0.01756 3.11338 D41 2.94488 -0.00006 0.00000 -0.26530 -0.26177 2.68311 D42 -2.89376 0.00003 0.00000 0.09140 0.09276 -2.80100 D43 1.36739 0.00005 0.00000 0.07056 0.06929 1.43668 D44 -0.04767 0.00001 0.00000 -0.07314 -0.07523 -0.12290 D45 -0.23374 -0.00003 0.00000 -0.32143 -0.31944 -0.55317 D46 -2.25518 0.00021 0.00000 -0.26038 -0.26944 -2.52463 D47 -0.15861 0.00001 0.00000 -0.08243 -0.08092 -0.23954 D48 -0.09991 0.00000 0.00000 -0.04714 -0.04574 -0.14565 D49 1.86442 0.00001 0.00000 -0.03376 -0.03420 1.83023 D50 -0.22763 -0.00001 0.00000 -0.11775 -0.11677 -0.34440 D51 -1.27647 0.00000 0.00000 -0.03386 -0.03422 -1.31069 D52 -0.13954 0.00003 0.00000 -0.08300 -0.08315 -0.22269 D53 -0.31609 -0.00001 0.00000 -0.09234 -0.09059 -0.40667 D54 -0.25738 -0.00002 0.00000 -0.05705 -0.05540 -0.31278 D55 1.70695 -0.00001 0.00000 -0.04367 -0.04386 1.66309 D56 -0.38510 -0.00003 0.00000 -0.12766 -0.12644 -0.51154 D57 -1.43395 -0.00002 0.00000 -0.04377 -0.04388 -1.47783 D58 -0.29701 0.00001 0.00000 -0.09291 -0.09281 -0.38982 D59 -2.02468 0.00001 0.00000 -0.04782 -0.04627 -2.07095 D60 -1.96597 0.00000 0.00000 -0.01252 -0.01109 -1.97706 D61 -0.00164 0.00001 0.00000 0.00085 0.00046 -0.00119 D62 -2.09369 -0.00001 0.00000 -0.08314 -0.08212 -2.17581 D63 3.14064 0.00000 0.00000 0.00075 0.00044 3.14108 D64 -2.00560 0.00003 0.00000 -0.04839 -0.04849 -2.05410 D65 -0.44470 -0.00005 0.00000 -0.13318 -0.12672 -0.57143 D66 -0.38600 -0.00006 0.00000 -0.09789 -0.09154 -0.47754 D67 1.57833 -0.00005 0.00000 -0.08451 -0.08000 1.49833 D68 -0.51372 -0.00008 0.00000 -0.16850 -0.16257 -0.67629 D69 -1.56257 -0.00007 0.00000 -0.08461 -0.08002 -1.64258 D70 -0.42563 -0.00004 0.00000 -0.13375 -0.12895 -0.55458 D71 1.12162 0.00000 0.00000 -0.04963 -0.04916 1.07246 D72 1.18032 -0.00001 0.00000 -0.01434 -0.01398 1.16635 D73 -3.13853 0.00000 0.00000 -0.00096 -0.00244 -3.14097 D74 1.05260 -0.00003 0.00000 -0.08495 -0.08501 0.96759 D75 0.00376 -0.00002 0.00000 -0.00106 -0.00245 0.00130 D76 1.14069 0.00002 0.00000 -0.05021 -0.05138 1.08931 D77 -0.41673 -0.00001 0.00000 -0.04259 -0.04525 -0.46198 D78 -0.35803 -0.00002 0.00000 -0.00730 -0.01007 -0.36810 D79 1.60630 0.00000 0.00000 0.00607 0.00147 1.60778 D80 -0.48575 -0.00003 0.00000 -0.07792 -0.08110 -0.56685 D81 -1.53459 -0.00002 0.00000 0.00597 0.00145 -1.53314 D82 -0.39766 0.00001 0.00000 -0.04317 -0.04748 -0.44513 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.316339 0.001800 NO RMS Displacement 0.059531 0.001200 NO Predicted change in Energy=-6.124279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.051589 0.827430 0.116780 2 6 0 0.994487 1.627415 0.286255 3 6 0 0.883165 -1.334998 -0.199908 4 6 0 1.997193 -0.605019 -0.104440 5 1 0 3.074586 1.245516 0.137598 6 1 0 2.984575 -1.093319 -0.196566 7 6 0 -2.410971 0.394041 -0.183003 8 1 0 -2.553194 1.276431 0.455478 9 6 0 -2.790181 -0.823018 0.184560 10 1 0 -3.270224 -1.032298 1.150347 11 1 0 0.916258 -2.420565 -0.367879 12 1 0 1.105330 2.708740 0.454575 13 1 0 -2.645485 -1.702566 -0.459371 14 1 0 -1.931317 0.602386 -1.149700 15 1 0 -0.045091 1.261268 0.272490 16 1 0 -0.129594 -0.908889 -0.122386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336474 0.000000 3 C 2.478225 3.004104 0.000000 4 C 1.450451 2.478270 1.335306 0.000000 5 H 1.105329 2.120084 3.402248 2.154957 0.000000 6 H 2.158222 3.405284 2.115265 1.105372 2.364300 7 C 4.493567 3.652199 3.720376 4.520643 5.560497 8 H 4.639002 3.569015 4.365507 4.955743 5.636834 9 C 5.115790 4.509842 3.728728 4.801041 6.219045 10 H 5.731365 5.099852 4.377837 5.431642 6.816942 11 H 3.474671 4.101238 1.098983 2.129326 4.284161 12 H 2.132801 1.099947 4.102381 3.476912 2.473755 13 H 5.366129 4.989402 3.557218 4.783832 6.462722 14 H 4.185470 3.416574 3.546388 4.240706 5.208629 15 H 2.146748 1.102259 2.797394 2.792137 3.122631 16 H 2.798135 2.804172 1.101481 2.148461 3.869860 6 7 8 9 10 6 H 0.000000 7 C 5.596816 0.000000 8 H 6.058693 1.098406 0.000000 9 C 5.793629 1.326701 2.130081 0.000000 10 H 6.398469 2.133209 2.515394 1.098628 0.000000 11 H 2.463507 4.361954 5.136418 4.073701 4.664646 12 H 4.290827 4.257782 3.928906 5.265095 5.798701 13 H 5.669024 2.127708 3.117674 1.099632 1.852229 14 H 5.286764 1.099081 1.848692 2.132996 3.123312 15 H 3.865613 2.560653 2.514815 3.447825 4.053709 16 H 3.120508 2.627924 3.314119 2.679611 3.390964 11 12 13 14 15 11 H 0.000000 12 H 5.198264 0.000000 13 H 3.634544 5.862042 0.000000 14 H 4.225891 4.028852 2.509860 0.000000 15 H 3.858776 1.857902 4.010235 2.452467 0.000000 16 H 1.854518 3.865897 2.659547 2.566229 2.207407 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 -2.106099 -0.534959 0.039857 2 6 0 -1.171833 -1.488920 0.097033 3 6 0 -0.645501 1.465311 -0.044851 4 6 0 -1.851019 0.891832 -0.014995 5 1 0 -3.177705 -0.805728 0.030080 6 1 0 -2.760010 1.520537 -0.032654 7 6 0 2.372729 -0.696483 -0.285960 8 1 0 2.390130 -1.658701 0.243503 9 6 0 2.919743 0.404268 0.213297 10 1 0 3.425501 0.430000 1.188248 11 1 0 -0.525769 2.556998 -0.085436 12 1 0 -1.433473 -2.556392 0.140980 13 1 0 2.899486 1.364676 -0.321865 14 1 0 1.867485 -0.721243 -1.261713 15 1 0 -0.091108 -1.272361 0.107512 16 1 0 0.297345 0.895923 -0.034942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9547311 1.4847714 1.1683876 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8575551812 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739822666035E-01 A.U. after 12 cycles Convg = 0.3422D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.11D-01 Max=3.59D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.39D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.34D-03 Max=2.56D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.30D-04 Max=3.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.93D-05 Max=4.87D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.25D-06 Max=6.86D-05 LinEq1: Iter= 6 NonCon= 49 RMS=9.76D-07 Max=5.10D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.28D-08 Max=4.39D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=6.09D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.35D-09 Max=8.21D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001599817 0.000070380 -0.000194690 2 6 0.000671137 -0.000321989 0.000249456 3 6 -0.000143639 -0.000461798 -0.000445968 4 6 -0.000712656 0.000523155 0.000125167 5 1 -0.000487793 0.000495956 0.000237348 6 1 -0.000134670 0.000107724 0.000116748 7 6 -0.000237401 -0.000171372 0.000620888 8 1 -0.000000408 0.000159106 -0.000001966 9 6 0.000532108 -0.000014029 -0.001149852 10 1 0.000188516 0.000097178 -0.000434968 11 1 -0.000079837 0.000753779 0.000186799 12 1 -0.000218925 -0.001666309 -0.000400920 13 1 -0.000301561 0.000208706 0.000792670 14 1 -0.000203528 -0.000279673 0.000200062 15 1 0.001917831 0.000824483 -0.000020000 16 1 0.000810643 -0.000325298 0.000119226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917831 RMS 0.000595488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001599811 RMS 0.000256285 Search for a local minimum. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.13D-05 DEPred=-6.12D-05 R= 1.84D-01 Trust test= 1.84D-01 RLast= 1.11D+00 DXMaxT set to 4.43D-01 ITU= 0 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 ITU= 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00003 0.00006 0.00010 0.00011 0.00019 Eigenvalues --- 0.00054 0.00084 0.00560 0.00578 0.00694 Eigenvalues --- 0.00914 0.00990 0.01051 0.01204 0.01316 Eigenvalues --- 0.02748 0.02825 0.03217 0.03358 0.04188 Eigenvalues --- 0.04886 0.05093 0.05353 0.05475 0.05879 Eigenvalues --- 0.06535 0.07461 0.08423 0.19738 0.20065 Eigenvalues --- 0.26667 0.27965 0.31014 0.31997 0.33392 Eigenvalues --- 0.33779 0.34625 0.35394 0.43005 0.48928 Eigenvalues --- 0.57515 0.75605 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-2.26148724D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36303 0.63697 Iteration 1 RMS(Cart)= 0.04185315 RMS(Int)= 0.00302285 Iteration 2 RMS(Cart)= 0.00171798 RMS(Int)= 0.00096816 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00096810 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00096810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52557 -0.00160 -0.00222 -0.00052 -0.00308 2.52249 R2 2.74095 -0.00051 -0.00162 -0.00024 -0.00193 2.73902 R3 2.08877 -0.00026 -0.00006 -0.00001 -0.00008 2.08869 R4 8.49161 -0.00063 -0.03037 0.02480 -0.00520 8.48641 R5 7.90939 -0.00045 -0.10001 0.03157 -0.06879 7.84060 R6 6.90166 0.00013 -0.01148 0.01057 -0.00068 6.90098 R7 6.74446 0.00014 -0.02507 0.12907 0.10409 6.84855 R8 2.07860 -0.00123 -0.00355 -0.00068 -0.00515 2.07345 R9 6.45639 0.00030 -0.09238 -0.00845 -0.10163 6.35476 R10 2.08297 -0.00097 -0.00446 -0.00093 -0.00765 2.07531 R11 2.52336 -0.00020 -0.00034 -0.00023 -0.00036 2.52300 R12 7.04627 -0.00005 0.03397 -0.10013 -0.06590 6.98038 R13 8.27291 -0.00022 0.00995 -0.11818 -0.10801 8.16490 R14 2.07678 -0.00061 -0.00223 0.00004 -0.00248 2.07430 R15 6.72217 0.00025 0.10993 -0.19851 -0.08879 6.63338 R16 2.08150 -0.00046 -0.00175 -0.00024 -0.00258 2.07892 R17 2.08885 -0.00018 -0.00007 -0.00010 -0.00017 2.08868 R18 9.07265 -0.00040 0.04100 -0.09937 -0.05798 9.01467 R19 9.04013 -0.00008 0.09090 -0.19566 -0.10401 8.93613 R20 2.07569 0.00012 0.00008 -0.00008 0.00046 2.07615 R21 2.50710 -0.00052 -0.00052 -0.00029 -0.00108 2.50603 R22 8.04604 -0.00054 -0.01263 -0.00093 -0.01257 8.03348 R23 2.07696 -0.00037 -0.00154 0.00098 0.00003 2.07700 R24 4.83893 0.00110 0.01784 0.00682 0.02248 4.86141 R25 2.07611 -0.00031 -0.00045 -0.00011 -0.00055 2.07555 R26 7.69818 -0.00019 0.02139 -0.09629 -0.07456 7.62361 R27 2.07800 -0.00052 -0.00155 -0.00056 -0.00293 2.07508 R28 5.06373 0.00037 0.03630 -0.09877 -0.06266 5.00107 A1 2.19054 -0.00001 0.00217 0.00060 0.00393 2.19448 A2 2.09815 -0.00026 -0.00564 -0.00135 -0.00941 2.08874 A3 1.99449 0.00027 0.00347 0.00076 0.00548 1.99997 A4 1.42764 0.00003 0.00111 0.00582 0.00692 1.43456 A5 1.43544 -0.00003 0.01946 0.01447 0.03382 1.46927 A6 2.84681 -0.00032 -0.01959 -0.00328 -0.02141 2.82540 A7 2.70633 -0.00020 -0.04308 -0.00237 -0.04521 2.66111 A8 2.39408 0.00025 -0.01526 0.00414 -0.01115 2.38293 A9 2.12721 -0.00031 -0.00002 -0.00034 0.00031 2.12752 A10 2.14786 0.00029 0.00101 0.00075 0.00191 2.14977 A11 1.76154 0.00006 0.01512 -0.00422 0.01119 1.77273 A12 0.53393 -0.00004 0.00372 -0.00634 -0.00307 0.53086 A13 0.24732 -0.00004 -0.01535 0.00488 -0.01413 0.23319 A14 2.03258 0.00010 -0.02149 -0.01679 -0.03770 1.99488 A15 2.00811 0.00002 -0.00099 -0.00041 -0.00221 2.00590 A16 0.42128 -0.00006 0.05227 -0.01401 0.03720 0.45848 A17 2.39155 -0.00014 0.02898 0.00489 0.03452 2.42608 A18 2.12446 0.00007 0.00101 0.00023 0.00152 2.12598 A19 2.15385 -0.00009 -0.00151 -0.00037 -0.00232 2.15153 A20 1.71531 0.00008 -0.02193 -0.00792 -0.03014 1.68517 A21 0.42395 -0.00010 0.00164 0.00394 0.00571 0.42966 A22 0.40075 -0.00001 -0.00136 0.01034 0.00709 0.40784 A23 1.48735 0.00011 0.01009 -0.00215 0.00780 1.49516 A24 2.00487 0.00002 0.00050 0.00013 0.00080 2.00567 A25 0.52172 -0.00010 0.00042 0.00247 0.00250 0.52422 A26 2.19208 0.00007 0.00263 -0.00115 0.00252 2.19460 A27 1.99927 -0.00001 -0.00170 0.00048 -0.00174 1.99753 A28 1.64392 -0.00005 0.00544 0.00066 0.00685 1.65077 A29 1.84865 -0.00007 -0.00711 0.00299 -0.00316 1.84549 A30 2.09183 -0.00006 -0.00093 0.00067 -0.00078 2.09106 A31 2.63763 0.00005 -0.00247 -0.00131 -0.00371 2.63391 A32 2.43314 0.00009 0.00450 -0.00356 0.00092 2.43405 A33 1.58313 -0.00016 -0.00864 0.05348 0.04478 1.62791 A34 1.93248 0.00012 0.04088 -0.05710 -0.01600 1.91648 A35 0.48948 -0.00032 0.00090 -0.00124 -0.00041 0.48907 A36 0.27622 -0.00017 0.01334 -0.00662 0.00573 0.28195 A37 2.14209 -0.00005 0.04952 -0.05298 -0.00394 2.13815 A38 2.13992 0.00006 0.00240 -0.00030 0.00254 2.14246 A39 1.14083 0.00011 0.00699 0.05714 0.06361 1.20444 A40 1.99928 0.00005 -0.00025 0.00112 0.00198 2.00125 A41 1.31208 0.00000 -0.02318 0.06194 0.03945 1.35154 A42 2.33682 -0.00015 0.06175 -0.04686 0.01360 2.35042 A43 2.14399 -0.00011 -0.00216 -0.00082 -0.00451 2.13947 A44 2.12409 -0.00001 0.04426 -0.05037 -0.00650 2.11759 A45 1.23263 0.00007 -0.05531 -0.01650 -0.07258 1.16005 A46 0.22946 -0.00016 0.00739 0.00193 0.00690 0.23636 A47 1.25459 0.00004 -0.01743 -0.01478 -0.03301 1.22158 A48 1.38555 -0.00009 -0.01920 0.05612 0.03790 1.42345 A49 1.22032 -0.00011 -0.02627 0.05385 0.02758 1.24790 A50 2.09125 0.00000 0.00536 -0.00756 -0.00164 2.08961 A51 0.45647 -0.00006 -0.00271 0.00560 0.00292 0.45939 A52 0.09475 0.00007 -0.00857 0.00125 -0.00868 0.08607 A53 2.14503 0.00001 -0.00195 -0.00100 -0.00376 2.14127 A54 1.63296 -0.00017 -0.01222 0.05951 0.04911 1.68206 A55 2.13401 0.00015 0.00606 0.00078 0.00883 2.14284 A56 1.28060 -0.00006 -0.01860 0.05351 0.03649 1.31709 A57 2.02870 0.00005 -0.03280 -0.02214 -0.05506 1.97364 A58 2.00414 -0.00016 -0.00411 0.00022 -0.00507 1.99907 A59 2.12756 0.00003 -0.01743 -0.00801 -0.02619 2.10136 A60 1.03234 0.00018 0.05142 -0.05040 0.00089 1.03323 A61 0.37232 -0.00012 0.00019 0.00557 0.00559 0.37790 A62 1.34553 0.00010 0.03773 -0.04906 -0.01158 1.33396 D1 0.03018 -0.00004 -0.04937 0.02180 -0.02718 0.00300 D2 3.13708 0.00002 0.00134 0.00098 0.00355 3.14063 D3 -0.00057 -0.00002 -0.00185 0.00059 -0.00125 -0.00182 D4 -3.11267 -0.00012 -0.04516 0.02138 -0.02343 -3.13610 D5 -0.00577 -0.00006 0.00555 0.00056 0.00730 0.00152 D6 3.13976 -0.00010 0.00235 0.00017 0.00250 -3.14093 D7 0.02602 0.00004 0.05159 -0.00687 0.04398 0.07000 D8 -3.11629 0.00005 0.05161 -0.00775 0.04293 -3.07336 D9 -0.02491 0.00002 0.07101 -0.00965 0.06077 0.03586 D10 0.08158 -0.00004 0.08839 -0.00635 0.08180 0.16338 D11 -3.11438 0.00012 0.04757 -0.00647 0.04041 -3.07397 D12 0.02649 0.00013 0.04760 -0.00735 0.03936 0.06586 D13 3.11787 0.00010 0.06699 -0.00926 0.05720 -3.10811 D14 -3.05882 0.00004 0.08438 -0.00595 0.07823 -2.98060 D15 -0.06748 0.00003 0.00635 0.00373 0.01058 -0.05690 D16 3.07340 0.00004 0.00638 0.00285 0.00953 3.08293 D17 -0.11841 0.00001 0.02577 0.00094 0.02737 -0.09104 D18 -0.01192 -0.00006 0.04316 0.00424 0.04840 0.03648 D19 -0.31363 0.00005 0.00938 0.00484 0.01490 -0.29873 D20 2.82725 0.00006 0.00940 0.00396 0.01385 2.84110 D21 -0.36456 0.00003 0.02879 0.00206 0.03169 -0.33287 D22 -0.25806 -0.00003 0.04618 0.00536 0.05271 -0.20535 D23 2.66394 0.00011 -0.08941 -0.01199 -0.10009 2.56385 D24 0.47333 0.00008 -0.10027 -0.02070 -0.11951 0.35382 D25 3.09198 0.00001 -0.02182 0.00578 -0.01489 3.07709 D26 2.85586 0.00001 -0.11793 0.02611 -0.09374 2.76212 D27 -0.77883 0.00016 -0.19580 0.02483 -0.17059 -0.94943 D28 -2.96944 0.00013 -0.20666 0.01612 -0.19002 3.12373 D29 -0.35079 0.00006 -0.12821 0.04260 -0.08539 -0.43618 D30 -0.58691 0.00006 -0.22433 0.06292 -0.16424 -0.75115 D31 -1.93222 -0.00019 0.01600 0.04022 0.05731 -1.87491 D32 -0.42209 0.00008 0.02905 -0.01401 0.01505 -0.40705 D33 2.72025 0.00007 0.02902 -0.01308 0.01615 2.73639 D34 -3.14068 0.00002 0.00046 -0.00100 -0.00104 3.14146 D35 0.00166 0.00001 0.00043 -0.00008 0.00006 0.00172 D36 0.00498 0.00006 -0.00326 -0.00106 -0.00612 -0.00113 D37 -3.13586 0.00005 -0.00328 -0.00014 -0.00502 -3.14088 D38 0.43528 0.00006 -0.09582 -0.01104 -0.10782 0.32746 D39 -1.61023 0.00009 -0.08087 -0.03535 -0.11640 -1.72663 D40 3.11338 0.00000 0.01119 -0.00218 0.00890 3.12228 D41 2.68311 0.00010 0.16674 -0.02473 0.14105 2.82416 D42 -2.80100 -0.00001 -0.05908 -0.01439 -0.07379 -2.87479 D43 1.43668 0.00003 -0.04413 -0.03870 -0.08237 1.35431 D44 -0.12290 -0.00006 0.04792 -0.00554 0.04293 -0.07997 D45 -0.55317 0.00003 0.20347 -0.02808 0.17509 -0.37809 D46 -2.52463 -0.00045 0.17163 0.01111 0.18542 -2.33921 D47 -0.23954 -0.00003 0.05155 0.00807 0.05887 -0.18067 D48 -0.14565 -0.00001 0.02914 0.00710 0.03544 -0.11021 D49 1.83023 -0.00007 0.02178 0.02764 0.04904 1.87926 D50 -0.34440 -0.00001 0.07438 0.00763 0.08197 -0.26243 D51 -1.31069 -0.00005 0.02179 0.02711 0.04891 -1.26178 D52 -0.22269 -0.00007 0.05296 0.00647 0.05907 -0.16362 D53 -0.40667 0.00006 0.05770 0.02352 0.08040 -0.32627 D54 -0.31278 0.00009 0.03529 0.02255 0.05697 -0.25581 D55 1.66309 0.00003 0.02794 0.04309 0.07057 1.73366 D56 -0.51154 0.00009 0.08054 0.02308 0.10350 -0.40803 D57 -1.47783 0.00004 0.02795 0.04256 0.07045 -1.40738 D58 -0.38982 0.00003 0.05912 0.02192 0.08060 -0.30922 D59 -2.07095 0.00005 0.02947 -0.01843 0.01078 -2.06017 D60 -1.97706 0.00007 0.00706 -0.01940 -0.01265 -1.98971 D61 -0.00119 0.00001 -0.00029 0.00114 0.00095 -0.00024 D62 -2.17581 0.00008 0.05231 -0.01888 0.03388 -2.14193 D63 3.14108 0.00003 -0.00028 0.00061 0.00082 -3.14128 D64 -2.05410 0.00001 0.03089 -0.02004 0.01098 -2.04312 D65 -0.57143 0.00018 0.08072 0.04024 0.11908 -0.45235 D66 -0.47754 0.00021 0.05831 0.03927 0.09565 -0.38189 D67 1.49833 0.00015 0.05096 0.05981 0.10924 1.60757 D68 -0.67629 0.00021 0.10355 0.03979 0.14218 -0.53412 D69 -1.64258 0.00016 0.05097 0.05928 0.10912 -1.53347 D70 -0.55458 0.00015 0.08214 0.03864 0.11928 -0.43530 D71 1.07246 0.00007 0.03131 -0.02000 0.01142 1.08388 D72 1.16635 0.00009 0.00890 -0.02097 -0.01200 1.15434 D73 -3.14097 0.00004 0.00155 -0.00043 0.00159 -3.13937 D74 0.96759 0.00010 0.05415 -0.02044 0.03453 1.00212 D75 0.00130 0.00005 0.00156 -0.00096 0.00147 0.00277 D76 1.08931 0.00004 0.03273 -0.02160 0.01162 1.10093 D77 -0.46198 0.00009 0.02882 0.03156 0.06154 -0.40044 D78 -0.36810 0.00011 0.00641 0.03058 0.03811 -0.32999 D79 1.60778 0.00005 -0.00094 0.05112 0.05171 1.65948 D80 -0.56685 0.00011 0.05166 0.03111 0.08464 -0.48221 D81 -1.53314 0.00006 -0.00093 0.05060 0.05158 -1.48156 D82 -0.44513 0.00005 0.03024 0.02995 0.06174 -0.38339 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.185919 0.001800 NO RMS Displacement 0.041895 0.001200 NO Predicted change in Energy=-2.295772D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047351 0.823970 0.078454 2 6 0 1.000290 1.630234 0.266639 3 6 0 0.874715 -1.347480 -0.153621 4 6 0 1.988825 -0.614706 -0.087762 5 1 0 3.066539 1.250098 0.041938 6 1 0 2.975514 -1.106944 -0.163876 7 6 0 -2.419354 0.417138 -0.146137 8 1 0 -2.593300 1.252849 0.545502 9 6 0 -2.771527 -0.830504 0.133130 10 1 0 -3.260798 -1.111951 1.075329 11 1 0 0.905681 -2.437298 -0.280963 12 1 0 1.117644 2.714571 0.386381 13 1 0 -2.597588 -1.666093 -0.557755 14 1 0 -1.931641 0.697223 -1.090439 15 1 0 -0.035710 1.268830 0.313068 16 1 0 -0.135516 -0.917382 -0.085059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334846 0.000000 3 C 2.478735 3.009844 0.000000 4 C 1.449428 2.478418 1.335116 0.000000 5 H 1.105288 2.112908 3.404371 2.157727 0.000000 6 H 2.156070 3.402793 2.114549 1.105282 2.367762 7 C 4.490814 3.651842 3.736954 4.527709 5.551956 8 H 4.683771 3.624096 4.390627 4.988452 5.682196 9 C 5.095278 4.505513 3.693856 4.770357 6.198405 10 H 5.737421 5.131318 4.320679 5.399868 6.832450 11 H 3.473969 4.105318 1.097670 2.128936 4.286078 12 H 2.129213 1.097222 4.104981 3.473881 2.462014 13 H 5.308544 4.948749 3.510232 4.728794 6.398917 14 H 4.149067 3.362794 3.596397 4.254007 5.154585 15 H 2.142916 1.098209 2.809226 2.794121 3.114130 16 H 2.797133 2.811422 1.100115 2.145797 3.868754 6 7 8 9 10 6 H 0.000000 7 C 5.606046 0.000000 8 H 6.089625 1.098651 0.000000 9 C 5.761346 1.326132 2.131237 0.000000 10 H 6.358243 2.130287 2.513672 1.098335 0.000000 11 H 2.463282 4.384272 5.151999 4.034243 4.577731 12 H 4.284676 4.251132 3.991623 5.268523 5.855568 13 H 5.614914 2.130973 3.120483 1.098083 1.847670 14 H 5.309775 1.099099 1.850086 2.129901 3.119347 15 H 3.865133 2.572549 2.568180 3.453154 4.080485 16 H 3.117797 2.645863 3.338893 2.646451 3.339423 11 12 13 14 15 11 H 0.000000 12 H 5.199233 0.000000 13 H 3.597814 5.821044 0.000000 14 H 4.304750 3.943200 2.512469 0.000000 15 H 3.869687 1.850882 3.991907 2.427164 0.000000 16 H 1.852732 3.870884 2.616449 2.616066 2.224408 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 -2.101321 -0.531463 0.011461 2 6 0 -1.176469 -1.489573 0.103590 3 6 0 -0.638147 1.469064 -0.022270 4 6 0 -1.843323 0.894614 -0.012669 5 1 0 -3.169920 -0.806675 -0.051912 6 1 0 -2.751987 1.523757 -0.025201 7 6 0 2.378339 -0.726200 -0.237803 8 1 0 2.434919 -1.642801 0.365252 9 6 0 2.900940 0.426521 0.158113 10 1 0 3.425451 0.542036 1.116175 11 1 0 -0.517279 2.559900 -0.040860 12 1 0 -1.443458 -2.553727 0.117351 13 1 0 2.844351 1.342925 -0.444204 14 1 0 1.855559 -0.840378 -1.197846 15 1 0 -0.100219 -1.281453 0.170184 16 1 0 0.302470 0.898647 -0.011463 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9351776 1.4957250 1.1701391 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9199212835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739734605405E-01 A.U. after 12 cycles Convg = 0.3176D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.14D-01 Max=3.59D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.30D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.20D-04 Max=3.36D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.85D-05 Max=4.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.13D-06 Max=6.63D-05 LinEq1: Iter= 6 NonCon= 49 RMS=9.74D-07 Max=5.08D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.13D-08 Max=4.50D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-08 Max=5.91D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.30D-09 Max=7.53D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000182805 0.000058501 -0.000006818 2 6 0.000222537 -0.000021419 -0.000113007 3 6 0.000242419 0.000268947 0.000103721 4 6 0.000019341 -0.000052930 0.000015642 5 1 0.000155795 -0.000229523 -0.000010507 6 1 0.000029043 -0.000010373 -0.000026193 7 6 0.000194970 0.000149677 -0.000308992 8 1 0.000044705 -0.000142125 -0.000154848 9 6 -0.000233482 0.000002406 0.000491708 10 1 -0.000029501 -0.000025747 0.000076933 11 1 0.000034620 -0.000082844 -0.000020837 12 1 0.000125505 0.000358835 0.000090345 13 1 0.000085429 -0.000081523 -0.000267870 14 1 -0.000079179 0.000083889 0.000201736 15 1 -0.000784400 -0.000322965 0.000013877 16 1 -0.000210608 0.000047195 -0.000084890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784400 RMS 0.000199159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000424059 RMS 0.000071150 Search for a local minimum. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -8.81D-06 DEPred=-2.30D-05 R= 3.84D-01 Trust test= 3.84D-01 RLast= 7.53D-01 DXMaxT set to 4.43D-01 ITU= 0 0 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 ITU= -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- -0.00002 0.00000 0.00002 0.00009 0.00011 Eigenvalues --- 0.00050 0.00073 0.00552 0.00589 0.00692 Eigenvalues --- 0.00911 0.00971 0.01007 0.01188 0.01295 Eigenvalues --- 0.02738 0.02865 0.03156 0.03316 0.04201 Eigenvalues --- 0.04806 0.04984 0.05315 0.05524 0.05885 Eigenvalues --- 0.06449 0.07475 0.08404 0.20119 0.20756 Eigenvalues --- 0.26848 0.28676 0.31280 0.31821 0.33521 Eigenvalues --- 0.33691 0.34692 0.35420 0.43686 0.50069 Eigenvalues --- 0.58192 0.76787 Use linear search instead of GDIIS. RFO step: Lambda=-3.14959834D-05 EMin=-1.86094592D-05 Quintic linear search produced a step of -0.48138. Iteration 1 RMS(Cart)= 0.06434997 RMS(Int)= 0.04419500 Iteration 2 RMS(Cart)= 0.01659641 RMS(Int)= 0.00988162 Iteration 3 RMS(Cart)= 0.00342012 RMS(Int)= 0.00543633 Iteration 4 RMS(Cart)= 0.00016559 RMS(Int)= 0.00543060 Iteration 5 RMS(Cart)= 0.00000516 RMS(Int)= 0.00543059 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00543059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52249 0.00016 0.00148 -0.00113 0.00618 2.52867 R2 2.73902 -0.00014 0.00093 -0.00107 0.00274 2.74176 R3 2.08869 0.00006 0.00004 0.00007 0.00011 2.08880 R4 8.48641 0.00011 0.00250 0.03816 0.03709 8.52350 R5 7.84060 0.00011 0.03311 0.17031 0.20122 8.04182 R6 6.90098 0.00000 0.00033 0.02746 0.02586 6.92684 R7 6.84855 0.00000 -0.05011 -0.05608 -0.10450 6.74405 R8 2.07345 0.00026 0.00248 -0.00153 0.00719 2.08064 R9 6.35476 -0.00005 0.04892 0.16388 0.21241 6.56718 R10 2.07531 0.00042 0.00368 -0.00139 0.01639 2.09171 R11 2.52300 -0.00010 0.00017 -0.00028 0.00034 2.52334 R12 6.98038 0.00005 0.03172 0.02599 0.05548 7.03586 R13 8.16490 0.00007 0.05200 0.04835 0.09994 8.26484 R14 2.07430 0.00006 0.00119 -0.00082 0.00402 2.07831 R15 6.63338 0.00000 0.04274 0.02316 0.06909 6.70246 R16 2.07892 0.00011 0.00124 -0.00089 0.00414 2.08306 R17 2.08868 0.00003 0.00008 0.00010 0.00018 2.08886 R18 9.01467 0.00006 0.02791 0.01333 0.04003 9.05470 R19 8.93613 -0.00002 0.05007 0.04911 0.09430 9.03042 R20 2.07615 -0.00020 -0.00022 -0.00014 -0.00077 2.07539 R21 2.50603 0.00013 0.00052 -0.00028 0.00466 2.51068 R22 8.03348 0.00015 0.00605 0.04925 0.05042 8.08389 R23 2.07700 -0.00013 -0.00002 -0.00061 0.00033 2.07733 R24 4.86141 -0.00042 -0.01082 -0.02802 -0.02444 4.83697 R25 2.07555 0.00003 0.00027 -0.00026 0.00107 2.07662 R26 7.62361 0.00004 0.03589 0.03867 0.07145 7.69506 R27 2.07508 0.00020 0.00141 -0.00067 0.00224 2.07731 R28 5.00107 -0.00007 0.03016 0.02440 0.05456 5.05562 A1 2.19448 -0.00002 -0.00189 0.00215 -0.00696 2.18752 A2 2.08874 0.00012 0.00453 -0.00248 0.01484 2.10358 A3 1.99997 -0.00011 -0.00264 0.00034 -0.00794 1.99203 A4 1.43456 -0.00001 -0.00333 -0.00863 -0.01311 1.42145 A5 1.46927 0.00001 -0.01628 -0.04097 -0.05865 1.41062 A6 2.82540 0.00012 0.01031 0.04428 0.04361 2.86901 A7 2.66111 0.00011 0.02177 0.09481 0.11517 2.77628 A8 2.38293 -0.00003 0.00537 0.00767 0.00974 2.39267 A9 2.12752 0.00002 -0.00015 -0.00042 -0.00421 2.12331 A10 2.14977 -0.00002 -0.00092 0.00090 0.00170 2.15147 A11 1.77273 0.00001 -0.00539 -0.00759 -0.01320 1.75953 A12 0.53086 -0.00006 0.00148 0.00003 0.00026 0.53112 A13 0.23319 -0.00001 0.00680 0.00856 0.03535 0.26854 A14 1.99488 -0.00002 0.01815 0.05267 0.06748 2.06236 A15 2.00590 0.00000 0.00106 -0.00048 0.00249 2.00839 A16 0.45848 -0.00004 -0.01791 -0.12427 -0.13310 0.32537 A17 2.42608 0.00007 -0.01662 -0.04889 -0.06396 2.36211 A18 2.12598 -0.00006 -0.00073 -0.00026 -0.00132 2.12467 A19 2.15153 0.00010 0.00111 0.00060 0.00109 2.15262 A20 1.68517 -0.00002 0.01451 0.03758 0.05139 1.73656 A21 0.42966 0.00003 -0.00275 -0.00411 -0.00560 0.42406 A22 0.40784 -0.00002 -0.00341 -0.00840 -0.00251 0.40532 A23 1.49516 -0.00003 -0.00376 -0.01452 -0.01547 1.47968 A24 2.00567 -0.00003 -0.00038 -0.00034 0.00021 2.00588 A25 0.52422 0.00001 -0.00120 -0.00100 0.00234 0.52656 A26 2.19460 -0.00002 -0.00121 0.00225 -0.00376 2.19084 A27 1.99753 -0.00002 0.00084 -0.00093 0.00220 1.99973 A28 1.65077 0.00004 -0.00330 -0.00390 -0.01067 1.64010 A29 1.84549 0.00005 0.00152 0.01293 0.00767 1.85316 A30 2.09106 0.00003 0.00037 -0.00132 0.00155 2.09261 A31 2.63391 -0.00002 0.00179 0.00303 0.00475 2.63866 A32 2.43405 -0.00003 -0.00044 -0.00454 -0.00398 2.43007 A33 1.62791 0.00002 -0.02156 -0.04162 -0.05995 1.56796 A34 1.91648 -0.00003 0.00770 -0.01656 -0.01270 1.90377 A35 0.48907 0.00004 0.00020 -0.00284 -0.00159 0.48749 A36 0.28195 0.00001 -0.00276 -0.02116 -0.01219 0.26977 A37 2.13815 -0.00002 0.00190 -0.02287 -0.02442 2.11373 A38 2.14246 0.00000 -0.00122 0.00062 -0.00559 2.13687 A39 1.20444 -0.00002 -0.03062 -0.05634 -0.08315 1.12129 A40 2.00125 -0.00008 -0.00095 -0.00006 0.00170 2.00295 A41 1.35154 0.00001 -0.01899 -0.01144 -0.03490 1.31663 A42 2.35042 -0.00001 -0.00655 -0.04363 -0.05741 2.29302 A43 2.13947 0.00008 0.00217 -0.00056 0.00389 2.14336 A44 2.11759 -0.00004 0.00313 -0.00127 0.00331 2.12090 A45 1.16005 -0.00004 0.03494 0.09485 0.12990 1.28995 A46 0.23636 0.00003 -0.00332 -0.02799 -0.01839 0.21797 A47 1.22158 -0.00002 0.01589 0.01399 0.03347 1.25505 A48 1.42345 -0.00002 -0.01824 -0.01078 -0.03572 1.38772 A49 1.24790 0.00000 -0.01328 -0.00002 -0.01513 1.23277 A50 2.08961 0.00000 0.00079 -0.01898 -0.01842 2.07119 A51 0.45939 -0.00002 -0.00140 -0.00054 -0.00151 0.45789 A52 0.08607 -0.00003 0.00418 0.01081 0.01753 0.10360 A53 2.14127 0.00003 0.00181 -0.00093 0.00396 2.14523 A54 1.68206 -0.00002 -0.02364 -0.02324 -0.05643 1.62564 A55 2.14284 -0.00008 -0.00425 0.00221 -0.00950 2.13334 A56 1.31709 -0.00002 -0.01756 -0.00868 -0.03651 1.28058 A57 1.97364 0.00000 0.02650 0.04885 0.07754 2.05118 A58 1.99907 0.00005 0.00244 -0.00128 0.00555 2.00462 A59 2.10136 0.00000 0.01261 0.01165 0.02826 2.12962 A60 1.03323 -0.00002 -0.00043 -0.02248 -0.01653 1.01671 A61 0.37790 0.00001 -0.00269 -0.00502 -0.00521 0.37269 A62 1.33396 -0.00002 0.00557 -0.00013 0.00857 1.34252 D1 0.00300 -0.00001 0.01308 0.15005 0.15848 0.16148 D2 3.14063 -0.00002 -0.00171 0.00291 0.00104 -3.14152 D3 -0.00182 0.00000 0.00060 0.00078 0.00753 0.00570 D4 -3.13610 0.00002 0.01128 0.14695 0.14315 -2.99295 D5 0.00152 0.00001 -0.00351 -0.00019 -0.01429 -0.01276 D6 -3.14093 0.00003 -0.00120 -0.00231 -0.00780 3.13446 D7 0.07000 -0.00002 -0.02117 -0.11727 -0.13468 -0.06468 D8 -3.07336 -0.00002 -0.02067 -0.11349 -0.13120 3.07863 D9 0.03586 -0.00002 -0.02925 -0.14306 -0.16932 -0.13346 D10 0.16338 0.00000 -0.03938 -0.17091 -0.20808 -0.04471 D11 -3.07397 -0.00005 -0.01945 -0.11431 -0.12018 3.08903 D12 0.06586 -0.00006 -0.01895 -0.11054 -0.11670 -0.05084 D13 -3.10811 -0.00005 -0.02754 -0.14010 -0.15482 3.02025 D14 -2.98060 -0.00003 -0.03766 -0.16796 -0.19359 3.10900 D15 -0.05690 -0.00001 -0.00509 -0.01273 -0.01601 -0.07291 D16 3.08293 -0.00001 -0.00459 -0.00896 -0.01253 3.07040 D17 -0.09104 -0.00001 -0.01318 -0.03852 -0.05065 -0.14169 D18 0.03648 0.00001 -0.02330 -0.06638 -0.08942 -0.05294 D19 -0.29873 0.00001 -0.00717 -0.02024 -0.02160 -0.32032 D20 2.84110 0.00001 -0.00667 -0.01646 -0.01812 2.82299 D21 -0.33287 0.00001 -0.01525 -0.04603 -0.05624 -0.38911 D22 -0.20535 0.00004 -0.02538 -0.07389 -0.09500 -0.30035 D23 2.56385 0.00001 0.04818 0.12899 0.17682 2.74066 D24 0.35382 0.00002 0.05753 0.15436 0.21378 0.56760 D25 3.07709 -0.00001 0.00717 0.05426 0.06034 3.13743 D26 2.76212 -0.00003 0.04512 0.29665 0.34612 3.10823 D27 -0.94943 -0.00002 0.08212 0.39265 0.47947 -0.46996 D28 3.12373 -0.00001 0.09147 0.41802 0.51643 -2.64303 D29 -0.43618 -0.00004 0.04111 0.31792 0.36299 -0.07319 D30 -0.75115 -0.00006 0.07906 0.56031 0.64877 -0.10239 D31 -1.87491 0.00008 -0.02759 0.00119 -0.02617 -1.90108 D32 -0.40705 -0.00004 -0.00724 -0.03732 -0.03886 -0.44591 D33 2.73639 -0.00004 -0.00777 -0.04128 -0.04251 2.69388 D34 3.14146 0.00000 0.00050 0.00173 0.00107 -3.14066 D35 0.00172 0.00001 -0.00003 -0.00223 -0.00259 -0.00087 D36 -0.00113 -0.00002 0.00294 -0.00224 0.00795 0.00681 D37 -3.14088 -0.00002 0.00241 -0.00621 0.00430 -3.13658 D38 0.32746 0.00002 0.05190 0.14451 0.19906 0.52652 D39 -1.72663 -0.00001 0.05603 0.14410 0.19960 -1.52703 D40 3.12228 0.00000 -0.00428 -0.01347 -0.01893 3.10335 D41 2.82416 -0.00003 -0.06790 -0.19923 -0.26251 2.56165 D42 -2.87479 0.00003 0.03552 0.08871 0.12641 -2.74838 D43 1.35431 -0.00001 0.03965 0.08831 0.12695 1.48126 D44 -0.07997 0.00001 -0.02067 -0.06926 -0.09158 -0.17154 D45 -0.37809 -0.00003 -0.08428 -0.25502 -0.33516 -0.71325 D46 -2.33921 0.00014 -0.08926 -0.25577 -0.35545 -2.69466 D47 -0.18067 0.00000 -0.02834 -0.07908 -0.10463 -0.28530 D48 -0.11021 0.00000 -0.01706 -0.04591 -0.06126 -0.17147 D49 1.87926 0.00000 -0.02360 -0.06844 -0.09202 1.78724 D50 -0.26243 0.00000 -0.03946 -0.11240 -0.14826 -0.41069 D51 -1.26178 0.00001 -0.02355 -0.06819 -0.09070 -1.35248 D52 -0.16362 0.00001 -0.02843 -0.07716 -0.10451 -0.26813 D53 -0.32627 0.00000 -0.03870 -0.08427 -0.12107 -0.44734 D54 -0.25581 -0.00001 -0.02743 -0.05110 -0.07770 -0.33351 D55 1.73366 -0.00001 -0.03397 -0.07363 -0.10846 1.62520 D56 -0.40803 -0.00001 -0.04983 -0.11759 -0.16470 -0.57273 D57 -1.40738 0.00000 -0.03391 -0.07338 -0.10714 -1.51452 D58 -0.30922 0.00001 -0.03880 -0.08235 -0.12095 -0.43017 D59 -2.06017 0.00000 -0.00519 -0.01123 -0.01387 -2.07403 D60 -1.98971 0.00000 0.00609 0.02194 0.02950 -1.96021 D61 -0.00024 0.00000 -0.00046 -0.00060 -0.00126 -0.00150 D62 -2.14193 0.00000 -0.01631 -0.04456 -0.05750 -2.19943 D63 -3.14128 0.00001 -0.00040 -0.00034 0.00007 -3.14121 D64 -2.04312 0.00001 -0.00529 -0.00931 -0.01374 -2.05686 D65 -0.45235 -0.00003 -0.05732 -0.12830 -0.17752 -0.62987 D66 -0.38189 -0.00004 -0.04604 -0.09513 -0.13415 -0.51604 D67 1.60757 -0.00004 -0.05259 -0.11767 -0.16491 1.44267 D68 -0.53412 -0.00004 -0.06844 -0.16163 -0.22115 -0.75527 D69 -1.53347 -0.00003 -0.05253 -0.11741 -0.16359 -1.69705 D70 -0.43530 -0.00002 -0.05742 -0.12638 -0.17739 -0.61270 D71 1.08388 -0.00001 -0.00550 -0.01004 -0.01419 1.06969 D72 1.15434 -0.00002 0.00578 0.02313 0.02918 1.18352 D73 -3.13937 -0.00002 -0.00077 0.00060 -0.00158 -3.14096 D74 1.00212 -0.00002 -0.01662 -0.04336 -0.05782 0.94430 D75 0.00277 -0.00001 -0.00071 0.00085 -0.00026 0.00251 D76 1.10093 -0.00001 -0.00560 -0.00812 -0.01407 1.08687 D77 -0.40044 -0.00001 -0.02962 -0.02731 -0.06256 -0.46300 D78 -0.32999 -0.00002 -0.01835 0.00586 -0.01919 -0.34917 D79 1.65948 -0.00002 -0.02489 -0.01667 -0.04995 1.60953 D80 -0.48221 -0.00002 -0.04075 -0.06063 -0.10619 -0.58840 D81 -1.48156 -0.00001 -0.02483 -0.01642 -0.04863 -1.53018 D82 -0.38339 0.00000 -0.02972 -0.02539 -0.06243 -0.44583 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.470577 0.001800 NO RMS Displacement 0.078885 0.001200 NO Predicted change in Energy=-5.870906D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.053332 0.818718 0.169393 2 6 0 0.994202 1.630337 0.269766 3 6 0 0.880990 -1.324916 -0.242895 4 6 0 1.996977 -0.603508 -0.111922 5 1 0 3.077960 1.215136 0.290956 6 1 0 2.983562 -1.090731 -0.217377 7 6 0 -2.420952 0.384393 -0.199716 8 1 0 -2.555747 1.290393 0.406204 9 6 0 -2.777308 -0.820720 0.231424 10 1 0 -3.227592 -0.992536 1.219001 11 1 0 0.911043 -2.403426 -0.456119 12 1 0 1.107366 2.703985 0.485958 13 1 0 -2.640529 -1.725463 -0.377771 14 1 0 -1.971163 0.554331 -1.188257 15 1 0 -0.050083 1.283555 0.149744 16 1 0 -0.130931 -0.896994 -0.153560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338117 0.000000 3 C 2.477808 3.001526 0.000000 4 C 1.450875 2.478166 1.335295 0.000000 5 H 1.105345 2.124826 3.400520 2.153671 0.000000 6 H 2.158915 3.405742 2.115728 1.105377 2.363120 7 C 4.510443 3.665524 3.718389 4.527886 5.582913 8 H 4.639199 3.568798 4.367188 4.958086 5.635388 9 C 5.101635 4.498159 3.723215 4.791541 6.199388 10 H 5.680711 5.060045 4.373564 5.405444 6.745003 11 H 3.475385 4.099399 1.099796 2.130125 4.283415 12 H 2.132908 1.101029 4.100550 3.476834 2.477486 13 H 5.366989 4.989185 3.546791 4.778695 6.464939 14 H 4.255546 3.475199 3.544017 4.271443 5.302676 15 H 2.154255 1.106885 2.797353 2.796414 3.131976 16 H 2.796242 2.798666 1.102307 2.148455 3.867256 6 7 8 9 10 6 H 0.000000 7 C 5.602238 0.000000 8 H 6.061564 1.098247 0.000000 9 C 5.784631 1.328596 2.129891 0.000000 10 H 6.375835 2.135265 2.514713 1.098902 0.000000 11 H 2.464853 4.351995 5.138729 4.072051 4.682407 12 H 4.291231 4.277813 3.927213 5.251573 5.743996 13 H 5.662068 2.128710 3.117241 1.099266 1.852432 14 H 5.310192 1.099274 1.850900 2.134510 3.125109 15 H 3.869757 2.559616 2.518764 3.445635 4.052218 16 H 3.121165 2.624553 3.313267 2.675321 3.388564 11 12 13 14 15 11 H 0.000000 12 H 5.197278 0.000000 13 H 3.616550 5.866238 0.000000 14 H 4.194218 4.111125 2.510458 0.000000 15 H 3.858065 1.862887 4.005356 2.452053 0.000000 16 H 1.856499 3.861271 2.652304 2.561913 2.203027 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 -2.105771 -0.535448 0.086385 2 6 0 -1.170138 -1.491846 0.065159 3 6 0 -0.646248 1.460158 -0.077567 4 6 0 -1.851832 0.889311 -0.016657 5 1 0 -3.175555 -0.798488 0.176722 6 1 0 -2.760899 1.517644 -0.042216 7 6 0 2.384939 -0.681036 -0.309113 8 1 0 2.392664 -1.665975 0.176664 9 6 0 2.906430 0.399260 0.262005 10 1 0 3.377364 0.381446 1.254723 11 1 0 -0.525755 2.550641 -0.154245 12 1 0 -1.431765 -2.558122 0.148057 13 1 0 2.896562 1.383651 -0.227141 14 1 0 1.914758 -0.661325 -1.302563 15 1 0 -0.087814 -1.280479 -0.030195 16 1 0 0.296163 0.888607 -0.061087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9439363 1.4834230 1.1709106 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8275647756 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.740502089204E-01 A.U. after 12 cycles Convg = 0.5811D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.10D-01 Max=3.59D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.41D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.33D-03 Max=2.51D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.38D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.03D-05 Max=4.99D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.40D-06 Max=6.92D-05 LinEq1: Iter= 6 NonCon= 50 RMS=9.90D-07 Max=5.07D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.58D-08 Max=4.40D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=5.88D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.45D-09 Max=8.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003858696 0.000635179 -0.001087931 2 6 0.000559475 -0.001372888 0.000371095 3 6 -0.000495635 -0.000724369 -0.000773565 4 6 -0.000780797 0.000683391 0.000378222 5 1 -0.000937561 0.000870770 0.000507533 6 1 -0.000189708 0.000107496 0.000163781 7 6 -0.000990637 -0.002703580 0.001549491 8 1 0.000095799 0.000321678 -0.000201055 9 6 0.001207518 0.002318726 -0.001860880 10 1 0.000285212 0.000212672 -0.000692936 11 1 -0.000144490 0.001330785 0.000398680 12 1 -0.000573364 -0.002387009 -0.000668930 13 1 -0.000297238 0.000101314 0.000685183 14 1 -0.000301573 -0.000217317 0.000517521 15 1 0.005141334 0.001542355 0.000518186 16 1 0.001280360 -0.000719202 0.000195605 ------------------------------------------------------------------- Cartesian Forces: Max 0.005141334 RMS 0.001336921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003302146 RMS 0.000545605 Search for a local minimum. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= 7.67D-05 DEPred=-5.87D-05 R=-1.31D+00 Trust test=-1.31D+00 RLast= 1.60D+00 DXMaxT set to 2.22D-01 ITU= -1 0 0 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 ITU= 1 -1 1 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quintic linear search produced a step of -0.52671. Iteration 1 RMS(Cart)= 0.03940018 RMS(Int)= 0.01230919 Iteration 2 RMS(Cart)= 0.00457116 RMS(Int)= 0.00141905 Iteration 3 RMS(Cart)= 0.00006015 RMS(Int)= 0.00141735 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00141735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52867 -0.00330 -0.00326 0.00000 -0.00475 2.52393 R2 2.74176 -0.00074 -0.00144 0.00000 -0.00224 2.73951 R3 2.08880 -0.00050 -0.00006 0.00000 -0.00006 2.08874 R4 8.52350 -0.00122 -0.01954 0.00000 -0.01862 8.50488 R5 8.04182 -0.00098 -0.10598 0.00000 -0.10545 7.93637 R6 6.92684 0.00022 -0.01362 0.00000 -0.01326 6.91358 R7 6.74405 0.00014 0.05504 0.00000 0.05453 6.79858 R8 2.08064 -0.00172 -0.00379 0.00000 -0.00533 2.07532 R9 6.56718 0.00041 -0.11188 0.00000 -0.11193 6.45524 R10 2.09171 -0.00259 -0.00864 0.00000 -0.01211 2.07960 R11 2.52334 -0.00029 -0.00018 0.00000 -0.00044 2.52290 R12 7.03586 -0.00010 -0.02922 0.00000 -0.02854 7.00731 R13 8.26484 -0.00038 -0.05264 0.00000 -0.05247 8.21237 R14 2.07831 -0.00110 -0.00212 0.00000 -0.00310 2.07522 R15 6.70246 0.00031 -0.03639 0.00000 -0.03727 6.66519 R16 2.08306 -0.00072 -0.00218 0.00000 -0.00302 2.08004 R17 2.08886 -0.00023 -0.00009 0.00000 -0.00009 2.08877 R18 9.05470 -0.00071 -0.02108 0.00000 -0.02066 9.03404 R19 9.03042 -0.00020 -0.04967 0.00000 -0.04831 8.98212 R20 2.07539 0.00005 0.00040 0.00000 0.00040 2.07579 R21 2.51068 -0.00284 -0.00245 0.00000 -0.00333 2.50736 R22 8.08389 -0.00098 -0.02656 0.00000 -0.02527 8.05862 R23 2.07733 -0.00066 -0.00017 0.00000 -0.00070 2.07662 R24 4.83697 0.00279 0.01287 0.00000 0.00937 4.84635 R25 2.07662 -0.00049 -0.00056 0.00000 -0.00087 2.07576 R26 7.69506 -0.00032 -0.03763 0.00000 -0.03688 7.65818 R27 2.07731 -0.00031 -0.00118 0.00000 -0.00178 2.07553 R28 5.05562 0.00055 -0.02873 0.00000 -0.02877 5.02686 A1 2.18752 0.00000 0.00367 0.00000 0.00558 2.19309 A2 2.10358 -0.00064 -0.00782 0.00000 -0.01206 2.09151 A3 1.99203 0.00064 0.00418 0.00000 0.00655 1.99858 A4 1.42145 0.00015 0.00690 0.00000 0.00736 1.42881 A5 1.41062 0.00006 0.03089 0.00000 0.03144 1.44206 A6 2.86901 -0.00079 -0.02297 0.00000 -0.02150 2.84751 A7 2.77628 -0.00048 -0.06066 0.00000 -0.06140 2.71488 A8 2.39267 0.00057 -0.00513 0.00000 -0.00413 2.38853 A9 2.12331 -0.00049 0.00222 0.00000 0.00294 2.12626 A10 2.15147 0.00031 -0.00090 0.00000 -0.00108 2.15039 A11 1.75953 -0.00008 0.00695 0.00000 0.00701 1.76654 A12 0.53112 -0.00011 -0.00014 0.00000 0.00023 0.53135 A13 0.26854 0.00019 -0.01862 0.00000 -0.02304 0.24550 A14 2.06236 0.00000 -0.03554 0.00000 -0.03474 2.02763 A15 2.00839 0.00018 -0.00131 0.00000 -0.00185 2.00654 A16 0.32537 -0.00011 0.07011 0.00000 0.06829 0.39367 A17 2.36211 -0.00029 0.03369 0.00000 0.03335 2.39546 A18 2.12467 0.00013 0.00069 0.00000 0.00078 2.12545 A19 2.15262 -0.00017 -0.00057 0.00000 -0.00077 2.15185 A20 1.73656 0.00016 -0.02707 0.00000 -0.02694 1.70962 A21 0.42406 -0.00008 0.00295 0.00000 0.00256 0.42662 A22 0.40532 0.00000 0.00132 0.00000 -0.00130 0.40402 A23 1.47968 0.00015 0.00815 0.00000 0.00726 1.48695 A24 2.00588 0.00004 -0.00011 0.00000 0.00000 2.00589 A25 0.52656 -0.00012 -0.00123 0.00000 -0.00226 0.52431 A26 2.19084 -0.00016 0.00198 0.00000 0.00326 2.19410 A27 1.99973 0.00021 -0.00116 0.00000 -0.00182 1.99791 A28 1.64010 -0.00039 0.00562 0.00000 0.00659 1.64669 A29 1.85316 -0.00039 -0.00404 0.00000 -0.00215 1.85102 A30 2.09261 -0.00004 -0.00082 0.00000 -0.00143 2.09118 A31 2.63866 0.00017 -0.00250 0.00000 -0.00245 2.63621 A32 2.43007 0.00018 0.00210 0.00000 0.00185 2.43192 A33 1.56796 -0.00037 0.03157 0.00000 0.03081 1.59877 A34 1.90377 0.00039 0.00669 0.00000 0.00774 1.91151 A35 0.48749 -0.00055 0.00084 0.00000 0.00054 0.48803 A36 0.26977 -0.00051 0.00642 0.00000 0.00353 0.27329 A37 2.11373 0.00004 0.01286 0.00000 0.01392 2.12765 A38 2.13687 0.00011 0.00294 0.00000 0.00433 2.14120 A39 1.12129 0.00008 0.04379 0.00000 0.04281 1.16410 A40 2.00295 -0.00005 -0.00090 0.00000 -0.00161 2.00134 A41 1.31663 0.00007 0.01838 0.00000 0.01944 1.33607 A42 2.29302 -0.00010 0.03024 0.00000 0.03256 2.32558 A43 2.14336 -0.00006 -0.00205 0.00000 -0.00272 2.14064 A44 2.12090 -0.00007 -0.00175 0.00000 -0.00212 2.11877 A45 1.28995 0.00008 -0.06842 0.00000 -0.06857 1.22139 A46 0.21797 -0.00004 0.00969 0.00000 0.00631 0.22428 A47 1.25505 0.00008 -0.01763 0.00000 -0.01831 1.23674 A48 1.38772 -0.00012 0.01882 0.00000 0.02081 1.40853 A49 1.23277 -0.00015 0.00797 0.00000 0.00856 1.24133 A50 2.07119 -0.00001 0.00970 0.00000 0.00976 2.08095 A51 0.45789 -0.00009 0.00079 0.00000 0.00065 0.45853 A52 0.10360 0.00015 -0.00923 0.00000 -0.01030 0.09330 A53 2.14523 0.00000 -0.00208 0.00000 -0.00305 2.14218 A54 1.62564 -0.00025 0.02972 0.00000 0.03256 1.65820 A55 2.13334 0.00015 0.00501 0.00000 0.00722 2.14055 A56 1.28058 -0.00006 0.01923 0.00000 0.02216 1.30275 A57 2.05118 0.00008 -0.04084 0.00000 -0.04151 2.00967 A58 2.00462 -0.00016 -0.00292 0.00000 -0.00416 2.00045 A59 2.12962 0.00006 -0.01488 0.00000 -0.01611 2.11351 A60 1.01671 0.00029 0.00871 0.00000 0.00685 1.02355 A61 0.37269 -0.00022 0.00275 0.00000 0.00222 0.37491 A62 1.34252 0.00011 -0.00451 0.00000 -0.00526 1.33727 D1 0.16148 -0.00003 -0.08347 0.00000 -0.08239 0.07909 D2 -3.14152 0.00004 -0.00055 0.00000 -0.00020 3.14146 D3 0.00570 0.00005 -0.00397 0.00000 -0.00509 0.00062 D4 -2.99295 -0.00006 -0.07540 0.00000 -0.07181 -3.06476 D5 -0.01276 0.00000 0.00753 0.00000 0.01038 -0.00238 D6 3.13446 0.00001 0.00411 0.00000 0.00550 3.13996 D7 -0.06468 0.00018 0.07094 0.00000 0.06990 0.00523 D8 3.07863 0.00017 0.06910 0.00000 0.06838 -3.13617 D9 -0.13346 0.00014 0.08918 0.00000 0.08853 -0.04493 D10 -0.04471 0.00007 0.10960 0.00000 0.10914 0.06443 D11 3.08903 0.00022 0.06330 0.00000 0.05993 -3.13422 D12 -0.05084 0.00022 0.06147 0.00000 0.05841 0.00756 D13 3.02025 0.00018 0.08155 0.00000 0.07856 3.09881 D14 3.10900 0.00011 0.10196 0.00000 0.09917 -3.07501 D15 -0.07291 0.00017 0.00843 0.00000 0.00773 -0.06517 D16 3.07040 0.00016 0.00660 0.00000 0.00621 3.07661 D17 -0.14169 0.00013 0.02668 0.00000 0.02636 -0.11534 D18 -0.05294 0.00006 0.04710 0.00000 0.04697 -0.00597 D19 -0.32032 0.00022 0.01138 0.00000 0.00954 -0.31078 D20 2.82299 0.00022 0.00954 0.00000 0.00801 2.83100 D21 -0.38911 0.00018 0.02962 0.00000 0.02816 -0.36094 D22 -0.30035 0.00011 0.05004 0.00000 0.04877 -0.25158 D23 2.74066 0.00027 -0.09313 0.00000 -0.09328 2.64738 D24 0.56760 0.00021 -0.11260 0.00000 -0.11349 0.45411 D25 3.13743 0.00001 -0.03178 0.00000 -0.03151 3.10593 D26 3.10823 -0.00010 -0.18230 0.00000 -0.18376 2.92447 D27 -0.46996 0.00031 -0.25254 0.00000 -0.25380 -0.72376 D28 -2.64303 0.00025 -0.27201 0.00000 -0.27401 -2.91703 D29 -0.07319 0.00005 -0.19119 0.00000 -0.19202 -0.26522 D30 -0.10239 -0.00006 -0.34171 0.00000 -0.34428 -0.44667 D31 -1.90108 -0.00033 0.01378 0.00000 0.01359 -1.88749 D32 -0.44591 0.00012 0.02047 0.00000 0.01910 -0.42681 D33 2.69388 0.00013 0.02239 0.00000 0.02071 2.71458 D34 -3.14066 0.00006 -0.00056 0.00000 -0.00023 -3.14089 D35 -0.00087 0.00007 0.00136 0.00000 0.00137 0.00051 D36 0.00681 0.00013 -0.00419 0.00000 -0.00645 0.00037 D37 -3.13658 0.00014 -0.00226 0.00000 -0.00485 -3.14143 D38 0.52652 0.00010 -0.10484 0.00000 -0.10583 0.42068 D39 -1.52703 0.00016 -0.10513 0.00000 -0.10513 -1.63216 D40 3.10335 -0.00002 0.00997 0.00000 0.01041 3.11376 D41 2.56165 0.00023 0.13827 0.00000 0.13703 2.69868 D42 -2.74838 0.00000 -0.06658 0.00000 -0.06729 -2.81567 D43 1.48126 0.00006 -0.06686 0.00000 -0.06659 1.41467 D44 -0.17154 -0.00012 0.04824 0.00000 0.04895 -0.12259 D45 -0.71325 0.00013 0.17653 0.00000 0.17558 -0.53767 D46 -2.69466 -0.00054 0.18722 0.00000 0.19048 -2.50418 D47 -0.28530 -0.00009 0.05511 0.00000 0.05443 -0.23086 D48 -0.17147 -0.00004 0.03227 0.00000 0.03185 -0.13962 D49 1.78724 -0.00013 0.04847 0.00000 0.04859 1.83582 D50 -0.41069 -0.00003 0.07809 0.00000 0.07719 -0.33351 D51 -1.35248 -0.00016 0.04777 0.00000 0.04762 -1.30486 D52 -0.26813 -0.00017 0.05505 0.00000 0.05499 -0.21313 D53 -0.44734 0.00009 0.06377 0.00000 0.06330 -0.38404 D54 -0.33351 0.00015 0.04093 0.00000 0.04071 -0.29280 D55 1.62520 0.00005 0.05713 0.00000 0.05745 1.68265 D56 -0.57273 0.00015 0.08675 0.00000 0.08605 -0.48668 D57 -1.51452 0.00003 0.05643 0.00000 0.05649 -1.45803 D58 -0.43017 0.00002 0.06370 0.00000 0.06385 -0.36631 D59 -2.07403 0.00005 0.00730 0.00000 0.00654 -2.06749 D60 -1.96021 0.00010 -0.01554 0.00000 -0.01604 -1.97625 D61 -0.00150 0.00001 0.00066 0.00000 0.00069 -0.00080 D62 -2.19943 0.00010 0.03028 0.00000 0.02929 -2.17014 D63 -3.14121 -0.00002 -0.00003 0.00000 -0.00027 -3.14148 D64 -2.05686 -0.00003 0.00724 0.00000 0.00710 -2.04976 D65 -0.62987 0.00020 0.09350 0.00000 0.09136 -0.53851 D66 -0.51604 0.00026 0.07066 0.00000 0.06878 -0.44726 D67 1.44267 0.00017 0.08686 0.00000 0.08551 1.52818 D68 -0.75527 0.00026 0.11648 0.00000 0.11412 -0.64115 D69 -1.69705 0.00014 0.08616 0.00000 0.08455 -1.61250 D70 -0.61270 0.00013 0.09344 0.00000 0.09192 -0.52078 D71 1.06969 0.00019 0.00747 0.00000 0.00710 1.07679 D72 1.18352 0.00025 -0.01537 0.00000 -0.01548 1.16804 D73 -3.14096 0.00016 0.00083 0.00000 0.00125 -3.13970 D74 0.94430 0.00025 0.03046 0.00000 0.02985 0.97415 D75 0.00251 0.00013 0.00014 0.00000 0.00029 0.00280 D76 1.08687 0.00012 0.00741 0.00000 0.00766 1.09452 D77 -0.46300 0.00017 0.03295 0.00000 0.03419 -0.42882 D78 -0.34917 0.00022 0.01011 0.00000 0.01160 -0.33757 D79 1.60953 0.00013 0.02631 0.00000 0.02834 1.63787 D80 -0.58840 0.00023 0.05593 0.00000 0.05694 -0.53146 D81 -1.53018 0.00010 0.02561 0.00000 0.02737 -1.50281 D82 -0.44583 0.00009 0.03288 0.00000 0.03474 -0.41109 Item Value Threshold Converged? Maximum Force 0.003302 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.241898 0.001800 NO RMS Displacement 0.041537 0.001200 NO Predicted change in Energy=-4.259819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050580 0.821824 0.121094 2 6 0 0.997603 1.630259 0.267758 3 6 0 0.878308 -1.338835 -0.196401 4 6 0 1.992534 -0.609740 -0.099926 5 1 0 3.073604 1.238228 0.162950 6 1 0 2.979319 -1.099473 -0.190277 7 6 0 -2.420969 0.403296 -0.171099 8 1 0 -2.575960 1.273521 0.481051 9 6 0 -2.774999 -0.826551 0.179091 10 1 0 -3.245881 -1.057027 1.144351 11 1 0 0.909714 -2.423620 -0.364333 12 1 0 1.114753 2.709620 0.433048 13 1 0 -2.619648 -1.696260 -0.473429 14 1 0 -1.951539 0.632490 -1.137893 15 1 0 -0.043689 1.275800 0.234273 16 1 0 -0.132604 -0.910979 -0.115430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335604 0.000000 3 C 2.478603 3.007523 0.000000 4 C 1.449688 2.478442 1.335060 0.000000 5 H 1.105315 2.115290 3.404366 2.157035 0.000000 6 H 2.156593 3.404179 2.114611 1.105327 2.366116 7 C 4.500588 3.658506 3.731071 4.528831 5.567677 8 H 4.662454 3.597654 4.383527 4.975474 5.658622 9 C 5.099678 4.502922 3.708110 4.780610 6.202397 10 H 5.712236 5.098733 4.345799 5.402711 6.794647 11 H 3.474209 4.103804 1.098157 2.128984 4.285975 12 H 2.129991 1.098210 4.103912 3.474581 2.464761 13 H 5.339030 4.969869 3.527066 4.753131 6.436561 14 H 4.199744 3.415968 3.574991 4.263358 5.226009 15 H 2.145896 1.100479 2.805686 2.795202 3.118335 16 H 2.797292 2.807506 1.100708 2.146438 3.869929 6 7 8 9 10 6 H 0.000000 7 C 5.605515 0.000000 8 H 6.078068 1.098459 0.000000 9 C 5.772616 1.326837 2.130986 0.000000 10 H 6.366801 2.131533 2.514004 1.098443 0.000000 11 H 2.463113 4.372899 5.151063 4.052536 4.627383 12 H 4.286529 4.264440 3.960561 5.263000 5.805920 13 H 5.637798 2.130497 3.119702 1.098322 1.848783 14 H 5.311406 1.098902 1.849812 2.131041 3.120646 15 H 3.867912 2.564575 2.544268 3.447170 4.065016 16 H 3.118525 2.639514 3.331339 2.660099 3.361678 11 12 13 14 15 11 H 0.000000 12 H 5.198848 0.000000 13 H 3.605184 5.846301 0.000000 14 H 4.257344 4.022992 2.512163 0.000000 15 H 3.866913 1.854006 3.996192 2.436509 0.000000 16 H 1.853770 3.868522 2.632531 2.595429 2.216348 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 -2.103890 -0.533384 0.047022 2 6 0 -1.173577 -1.490902 0.085925 3 6 0 -0.642536 1.466289 -0.049020 4 6 0 -1.847321 0.892058 -0.015292 5 1 0 -3.174882 -0.806408 0.059535 6 1 0 -2.756402 1.520506 -0.034569 7 6 0 2.382075 -0.707017 -0.271193 8 1 0 2.415066 -1.657712 0.278081 9 6 0 2.904248 0.415144 0.206912 10 1 0 3.403625 0.468939 1.183797 11 1 0 -0.522775 2.556908 -0.095438 12 1 0 -1.439694 -2.555351 0.132780 13 1 0 2.870828 1.365424 -0.342781 14 1 0 1.884312 -0.759579 -1.249485 15 1 0 -0.093110 -1.282298 0.074579 16 1 0 0.299042 0.896446 -0.032622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9386869 1.4897285 1.1697118 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.8789992456 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739537641668E-01 A.U. after 12 cycles Convg = 0.2710D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.13D-01 Max=3.59D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=2.38D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.60D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.26D-04 Max=3.38D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.90D-05 Max=4.82D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.20D-06 Max=6.80D-05 LinEq1: Iter= 6 NonCon= 46 RMS=9.75D-07 Max=5.09D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.21D-08 Max=4.44D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=6.07D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.35D-09 Max=8.11D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000800058 0.000241204 -0.000173650 2 6 0.000145978 -0.000303230 0.000042298 3 6 -0.000108264 -0.000021246 -0.000066779 4 6 0.000003243 0.000185646 0.000103835 5 1 -0.000076474 -0.000024422 0.000101025 6 1 -0.000018499 0.000018434 0.000009758 7 6 -0.000201303 -0.000774676 0.000199764 8 1 0.000032828 0.000006818 -0.000086842 9 6 0.000185718 0.000781097 -0.000079719 10 1 0.000043416 0.000043158 -0.000088525 11 1 -0.000033295 0.000242658 0.000052960 12 1 -0.000079128 -0.000358924 -0.000058473 13 1 -0.000002183 -0.000072294 -0.000049071 14 1 -0.000060049 0.000014099 0.000123759 15 1 0.000781841 0.000191577 -0.000003847 16 1 0.000186228 -0.000169899 -0.000026492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800058 RMS 0.000258797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000740428 RMS 0.000102084 Search for a local minimum. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 ITU= -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00002 0.00004 0.00005 0.00009 0.00013 Eigenvalues --- 0.00052 0.00077 0.00546 0.00581 0.00688 Eigenvalues --- 0.00896 0.00992 0.01043 0.01190 0.01295 Eigenvalues --- 0.02770 0.02826 0.03221 0.03380 0.04281 Eigenvalues --- 0.04890 0.05235 0.05385 0.05545 0.05955 Eigenvalues --- 0.06714 0.07506 0.08422 0.19887 0.20226 Eigenvalues --- 0.26807 0.28270 0.31114 0.32060 0.33534 Eigenvalues --- 0.33710 0.34651 0.35408 0.43159 0.49227 Eigenvalues --- 0.58187 0.75934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-2.90164826D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90950 0.09050 Iteration 1 RMS(Cart)= 0.03720477 RMS(Int)= 0.00174598 Iteration 2 RMS(Cart)= 0.00134128 RMS(Int)= 0.00079739 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00079738 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079738 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52393 -0.00061 0.00043 -0.00153 0.00027 2.52420 R2 2.73951 -0.00028 0.00020 -0.00069 0.00102 2.74054 R3 2.08874 -0.00008 0.00001 -0.00002 -0.00002 2.08873 R4 8.50488 -0.00019 0.00169 -0.00953 -0.00831 8.49657 R5 7.93637 -0.00015 0.00954 -0.00510 0.00441 7.94078 R6 6.91358 0.00005 0.00120 -0.01411 -0.01353 6.90005 R7 6.79858 0.00003 -0.00494 -0.00844 -0.01276 6.78582 R8 2.07532 -0.00026 0.00048 -0.00141 0.00040 2.07571 R9 6.45524 0.00006 0.01013 0.03287 0.04299 6.49824 R10 2.07960 -0.00038 0.00110 -0.00306 -0.00243 2.07717 R11 2.52290 -0.00005 0.00004 -0.00010 0.00125 2.52415 R12 7.00731 -0.00002 0.00258 0.02188 0.02416 7.03147 R13 8.21237 -0.00005 0.00475 0.08763 0.09177 8.30414 R14 2.07522 -0.00020 0.00028 -0.00090 0.00021 2.07542 R15 6.66519 0.00003 0.00337 -0.05190 -0.04731 6.61788 R16 2.08004 -0.00015 0.00027 -0.00102 -0.00071 2.07932 R17 2.08877 -0.00003 0.00001 -0.00002 -0.00001 2.08876 R18 9.03404 -0.00010 0.00187 -0.00284 -0.00129 9.03275 R19 8.98212 -0.00003 0.00437 -0.05130 -0.04730 8.93481 R20 2.07579 -0.00007 -0.00004 -0.00001 0.00060 2.07639 R21 2.50736 -0.00074 0.00030 -0.00138 -0.00176 2.50560 R22 8.05862 -0.00015 0.00229 -0.01990 -0.01809 8.04053 R23 2.07662 -0.00012 0.00006 -0.00029 0.00036 2.07698 R24 4.84635 0.00042 -0.00085 -0.01330 -0.01466 4.83168 R25 2.07576 -0.00007 0.00008 -0.00029 0.00032 2.07608 R26 7.65818 -0.00005 0.00334 0.05370 0.05673 7.71492 R27 2.07553 0.00011 0.00016 0.00018 0.00118 2.07671 R28 5.02686 0.00008 0.00260 0.01064 0.01329 5.04015 A1 2.19309 -0.00001 -0.00050 0.00123 0.00019 2.19328 A2 2.09151 0.00003 0.00109 -0.00160 -0.00072 2.09080 A3 1.99858 -0.00002 -0.00059 0.00037 0.00053 1.99911 A4 1.42881 0.00003 -0.00067 0.00346 0.00186 1.43067 A5 1.44206 0.00002 -0.00285 -0.01768 -0.02170 1.42036 A6 2.84751 -0.00001 0.00195 -0.00202 0.00025 2.84776 A7 2.71488 0.00000 0.00556 0.01659 0.02318 2.73806 A8 2.38853 0.00011 0.00037 0.01734 0.01606 2.40459 A9 2.12626 -0.00010 -0.00027 0.00094 0.00186 2.12811 A10 2.15039 0.00005 0.00010 -0.00080 -0.00132 2.14907 A11 1.76654 -0.00001 -0.00063 -0.01700 -0.01709 1.74945 A12 0.53135 -0.00004 -0.00002 -0.00069 -0.00063 0.53072 A13 0.24550 0.00006 0.00209 0.01292 0.01388 0.25937 A14 2.02763 -0.00001 0.00314 0.02188 0.02514 2.05277 A15 2.00654 0.00005 0.00017 -0.00014 -0.00054 2.00600 A16 0.39367 -0.00004 -0.00618 -0.00551 -0.01203 0.38164 A17 2.39546 -0.00004 -0.00302 -0.03458 -0.03748 2.35799 A18 2.12545 0.00000 -0.00007 0.00011 0.00079 2.12624 A19 2.15185 0.00004 0.00007 0.00034 -0.00002 2.15183 A20 1.70962 0.00003 0.00244 0.03512 0.03706 1.74668 A21 0.42662 0.00001 -0.00023 -0.01028 -0.01056 0.41606 A22 0.40402 -0.00003 0.00012 -0.02487 -0.02421 0.37981 A23 1.48695 0.00001 -0.00066 0.00459 0.00527 1.49221 A24 2.00589 -0.00004 0.00000 -0.00045 -0.00077 2.00511 A25 0.52431 -0.00005 0.00020 -0.00964 -0.01011 0.51419 A26 2.19410 -0.00006 -0.00029 0.00057 0.00006 2.19416 A27 1.99791 0.00005 0.00017 -0.00028 0.00036 1.99827 A28 1.64669 -0.00009 -0.00060 -0.01349 -0.01471 1.63198 A29 1.85102 -0.00007 0.00019 -0.00213 -0.00367 1.84735 A30 2.09118 0.00001 0.00013 -0.00030 -0.00042 2.09076 A31 2.63621 0.00004 0.00022 0.01306 0.01337 2.64958 A32 2.43192 0.00002 -0.00017 0.00459 0.00515 2.43707 A33 1.59877 -0.00007 -0.00279 0.01138 0.00840 1.60717 A34 1.91151 0.00008 -0.00070 -0.01319 -0.01415 1.89736 A35 0.48803 -0.00010 -0.00005 0.00056 0.00100 0.48902 A36 0.27329 -0.00011 -0.00032 -0.00248 -0.00275 0.27054 A37 2.12765 0.00001 -0.00126 -0.02570 -0.02806 2.09960 A38 2.14120 0.00000 -0.00039 0.00113 0.00040 2.14160 A39 1.16410 0.00001 -0.00387 -0.01021 -0.01279 1.15131 A40 2.00134 -0.00005 0.00015 -0.00138 -0.00142 1.99992 A41 1.33607 0.00003 -0.00176 0.00776 0.00637 1.34244 A42 2.32558 -0.00002 -0.00295 -0.03766 -0.04283 2.28275 A43 2.14064 0.00004 0.00025 0.00025 0.00102 2.14166 A44 2.11877 -0.00001 0.00019 -0.02881 -0.02933 2.08945 A45 1.22139 0.00000 0.00621 0.04099 0.04774 1.26912 A46 0.22428 0.00000 -0.00057 0.00145 0.00093 0.22521 A47 1.23674 -0.00002 0.00166 0.01978 0.02153 1.25827 A48 1.40853 -0.00003 -0.00188 -0.00341 -0.00712 1.40141 A49 1.24133 -0.00003 -0.00078 0.00113 -0.00061 1.24072 A50 2.08095 0.00000 -0.00088 0.02599 0.02497 2.10592 A51 0.45853 -0.00002 -0.00006 0.00088 0.00113 0.45967 A52 0.09330 0.00004 0.00093 0.01212 0.01318 0.10649 A53 2.14218 0.00002 0.00028 -0.00024 0.00117 2.14335 A54 1.65820 -0.00006 -0.00295 -0.01417 -0.01974 1.63846 A55 2.14055 -0.00002 -0.00065 0.00086 -0.00185 2.13870 A56 1.30275 0.00000 -0.00201 0.00397 0.00010 1.30285 A57 2.00967 0.00002 0.00376 0.06099 0.06503 2.07470 A58 2.00045 0.00000 0.00038 -0.00062 0.00068 2.00114 A59 2.11351 0.00001 0.00146 0.03660 0.03886 2.15237 A60 1.02355 0.00004 -0.00062 -0.04626 -0.04493 0.97863 A61 0.37491 -0.00006 -0.00020 -0.01030 -0.01044 0.36447 A62 1.33727 -0.00001 0.00048 -0.03588 -0.03522 1.30205 D1 0.07909 0.00000 0.00746 -0.02642 -0.02045 0.05864 D2 3.14146 -0.00001 0.00002 -0.00028 -0.00087 3.14059 D3 0.00062 0.00000 0.00046 -0.00174 -0.00101 -0.00039 D4 -3.06476 -0.00001 0.00650 -0.02378 -0.01868 -3.08344 D5 -0.00238 -0.00002 -0.00094 0.00236 0.00089 -0.00149 D6 3.13996 -0.00001 -0.00050 0.00090 0.00076 3.14071 D7 0.00523 0.00003 -0.00633 -0.02134 -0.02770 -0.02247 D8 -3.13617 0.00002 -0.00619 -0.02043 -0.02662 3.12039 D9 -0.04493 0.00002 -0.00801 -0.02729 -0.03528 -0.08021 D10 0.06443 0.00002 -0.00988 -0.04815 -0.05854 0.00589 D11 -3.13422 0.00004 -0.00542 -0.02385 -0.02938 3.11959 D12 0.00756 0.00003 -0.00529 -0.02294 -0.02830 -0.02074 D13 3.09881 0.00002 -0.00711 -0.02981 -0.03696 3.06185 D14 -3.07501 0.00002 -0.00897 -0.05067 -0.06022 -3.13523 D15 -0.06517 0.00003 -0.00070 -0.01626 -0.01685 -0.08202 D16 3.07661 0.00003 -0.00056 -0.01534 -0.01577 3.06084 D17 -0.11534 0.00002 -0.00239 -0.02221 -0.02443 -0.13976 D18 -0.00597 0.00002 -0.00425 -0.04307 -0.04769 -0.05366 D19 -0.31078 0.00004 -0.00086 -0.01799 -0.01788 -0.32866 D20 2.83100 0.00004 -0.00073 -0.01708 -0.01680 2.81420 D21 -0.36094 0.00003 -0.00255 -0.02394 -0.02546 -0.38640 D22 -0.25158 0.00003 -0.00441 -0.04481 -0.04872 -0.30030 D23 2.64738 0.00005 0.00844 0.09454 0.10373 2.75111 D24 0.45411 0.00006 0.01027 0.09192 0.10360 0.55770 D25 3.10593 0.00000 0.00285 0.00245 0.00501 3.11094 D26 2.92447 -0.00001 0.01663 0.01595 0.03282 2.95730 D27 -0.72376 0.00005 0.02297 0.12056 0.14376 -0.58001 D28 -2.91703 0.00006 0.02480 0.11793 0.14362 -2.77342 D29 -0.26522 0.00000 0.01738 0.02847 0.04504 -0.22018 D30 -0.44667 -0.00001 0.03116 0.04196 0.07285 -0.37382 D31 -1.88749 -0.00003 -0.00123 -0.07153 -0.07255 -1.96004 D32 -0.42681 0.00000 -0.00173 0.01288 0.01182 -0.41499 D33 2.71458 0.00001 -0.00187 0.01192 0.01069 2.72528 D34 -3.14089 0.00001 0.00002 0.00083 0.00056 -3.14033 D35 0.00051 0.00001 -0.00012 -0.00013 -0.00057 -0.00006 D36 0.00037 0.00003 0.00058 -0.00095 -0.00032 0.00004 D37 -3.14143 0.00003 0.00044 -0.00191 -0.00145 3.14031 D38 0.42068 0.00004 0.00958 0.08557 0.09653 0.51721 D39 -1.63216 0.00003 0.00951 0.08775 0.09759 -1.53458 D40 3.11376 -0.00001 -0.00094 -0.00264 -0.00370 3.11006 D41 2.69868 0.00002 -0.01240 0.01042 -0.00161 2.69707 D42 -2.81567 0.00003 0.00609 0.07036 0.07744 -2.73823 D43 1.41467 0.00001 0.00603 0.07255 0.07850 1.49317 D44 -0.12259 -0.00002 -0.00443 -0.01784 -0.02279 -0.14538 D45 -0.53767 0.00001 -0.01589 -0.00478 -0.02070 -0.55837 D46 -2.50418 -0.00005 -0.01724 -0.16775 -0.18622 -2.69040 D47 -0.23086 -0.00002 -0.00493 -0.04403 -0.04907 -0.27993 D48 -0.13962 -0.00001 -0.00288 -0.02649 -0.02925 -0.16887 D49 1.83582 -0.00003 -0.00440 0.00516 0.00008 1.83591 D50 -0.33351 -0.00002 -0.00699 -0.06259 -0.06944 -0.40295 D51 -1.30486 -0.00004 -0.00431 0.00489 0.00033 -1.30452 D52 -0.21313 -0.00004 -0.00498 -0.04067 -0.04626 -0.25939 D53 -0.38404 0.00001 -0.00573 -0.06371 -0.06900 -0.45304 D54 -0.29280 0.00002 -0.00368 -0.04617 -0.04918 -0.34198 D55 1.68265 0.00000 -0.00520 -0.01453 -0.01985 1.66280 D56 -0.48668 0.00001 -0.00779 -0.08227 -0.08937 -0.57605 D57 -1.45803 -0.00001 -0.00511 -0.01480 -0.01960 -1.47763 D58 -0.36631 -0.00001 -0.00578 -0.06036 -0.06619 -0.43250 D59 -2.06749 0.00001 -0.00059 -0.04946 -0.04947 -2.11696 D60 -1.97625 0.00003 0.00145 -0.03191 -0.02965 -2.00590 D61 -0.00080 0.00000 -0.00006 -0.00027 -0.00032 -0.00112 D62 -2.17014 0.00002 -0.00265 -0.06801 -0.06984 -2.23998 D63 -3.14148 0.00000 0.00002 -0.00054 -0.00007 -3.14156 D64 -2.04976 -0.00001 -0.00064 -0.04610 -0.04666 -2.09643 D65 -0.53851 0.00001 -0.00827 -0.08643 -0.09299 -0.63150 D66 -0.44726 0.00003 -0.00622 -0.06889 -0.07317 -0.52044 D67 1.52818 0.00000 -0.00774 -0.03724 -0.04384 1.48434 D68 -0.64115 0.00002 -0.01033 -0.10499 -0.11336 -0.75451 D69 -1.61250 0.00000 -0.00765 -0.03751 -0.04359 -1.65609 D70 -0.52078 -0.00001 -0.00832 -0.08307 -0.09018 -0.61096 D71 1.07679 0.00004 -0.00064 -0.04906 -0.04962 1.02717 D72 1.16804 0.00005 0.00140 -0.03152 -0.02980 1.13823 D73 -3.13970 0.00003 -0.00011 0.00012 -0.00047 -3.14017 D74 0.97415 0.00004 -0.00270 -0.06762 -0.06999 0.90416 D75 0.00280 0.00002 -0.00003 -0.00015 -0.00022 0.00258 D76 1.09452 0.00002 -0.00069 -0.04571 -0.04681 1.04771 D77 -0.42882 0.00004 -0.00309 -0.05792 -0.06059 -0.48941 D78 -0.33757 0.00006 -0.00105 -0.04037 -0.04077 -0.37835 D79 1.63787 0.00003 -0.00256 -0.00873 -0.01144 1.62643 D80 -0.53146 0.00005 -0.00515 -0.07647 -0.08096 -0.61242 D81 -1.50281 0.00003 -0.00248 -0.00900 -0.01119 -1.51400 D82 -0.41109 0.00002 -0.00314 -0.05456 -0.05778 -0.46887 Item Value Threshold Converged? Maximum Force 0.000740 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.206540 0.001800 NO RMS Displacement 0.037576 0.001200 NO Predicted change in Energy=-9.827398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043538 0.817785 0.146605 2 6 0 0.985071 1.618643 0.296600 3 6 0 0.885088 -1.340852 -0.237124 4 6 0 1.994886 -0.606486 -0.122188 5 1 0 3.063835 1.235388 0.226001 6 1 0 2.984605 -1.085910 -0.233308 7 6 0 -2.418978 0.397523 -0.207049 8 1 0 -2.591680 1.310962 0.378710 9 6 0 -2.768279 -0.806713 0.224026 10 1 0 -3.252836 -0.973651 1.195769 11 1 0 0.922833 -2.419353 -0.441086 12 1 0 1.093330 2.692567 0.500298 13 1 0 -2.594199 -1.718553 -0.364133 14 1 0 -1.935443 0.562854 -1.180117 15 1 0 -0.052477 1.262280 0.227899 16 1 0 -0.128170 -0.923929 -0.136075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335749 0.000000 3 C 2.479711 3.008899 0.000000 4 C 1.450229 2.479175 1.335723 0.000000 5 H 1.105306 2.114977 3.405648 2.157866 0.000000 6 H 2.157312 3.404930 2.114942 1.105323 2.367629 7 C 4.496192 3.651349 3.733591 4.527409 5.563343 8 H 4.667156 3.590899 4.415799 4.996408 5.658081 9 C 5.079229 4.469369 3.720893 4.779926 6.179299 10 H 5.688723 5.048599 4.394363 5.423136 6.761704 11 H 3.475690 4.105298 1.098266 2.130136 4.287893 12 H 2.131385 1.098419 4.105560 3.476211 2.466070 13 H 5.310599 4.938079 3.502031 4.728100 6.409943 14 H 4.202080 3.438719 3.531108 4.234862 5.236626 15 H 2.144169 1.099191 2.805632 2.794019 3.116429 16 H 2.798176 2.809126 1.100331 2.146702 3.870742 6 7 8 9 10 6 H 0.000000 7 C 5.603567 0.000000 8 H 6.100370 1.098777 0.000000 9 C 5.777783 1.325904 2.130648 0.000000 10 H 6.400041 2.131511 2.514790 1.098613 0.000000 11 H 2.464172 4.376901 5.190290 4.082559 4.712277 12 H 4.288588 4.254865 3.937374 5.218554 5.728350 13 H 5.616084 2.129121 3.119260 1.098948 1.849858 14 H 5.274632 1.099090 1.849392 2.130949 3.121090 15 H 3.866597 2.556817 2.544144 3.414137 4.022246 16 H 3.118503 2.645576 3.365801 2.667130 3.397031 11 12 13 14 15 11 H 0.000000 12 H 5.200673 0.000000 13 H 3.586998 5.814042 0.000000 14 H 4.196364 4.066072 2.510897 0.000000 15 H 3.866936 1.852780 3.961846 2.453012 0.000000 16 H 1.853087 3.869893 2.600910 2.562573 2.217593 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 -2.092681 -0.549091 0.064879 2 6 0 -1.149207 -1.494290 0.090953 3 6 0 -0.659568 1.470479 -0.063543 4 6 0 -1.856541 0.879185 -0.021320 5 1 0 -3.159086 -0.836159 0.110429 6 1 0 -2.774338 1.494408 -0.051108 7 6 0 2.385263 -0.675002 -0.319701 8 1 0 2.436988 -1.670949 0.141519 9 6 0 2.892064 0.407478 0.254243 10 1 0 3.396956 0.382971 1.229657 11 1 0 -0.554685 2.561838 -0.127776 12 1 0 -1.398201 -2.561989 0.158364 13 1 0 2.838756 1.402343 -0.209533 14 1 0 1.881594 -0.648878 -1.296243 15 1 0 -0.073785 -1.271056 0.047875 16 1 0 0.289812 0.914907 -0.036248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9228336 1.4927072 1.1749221 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9104872427 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739459448986E-01 A.U. after 12 cycles Convg = 0.2782D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.11D-01 Max=3.60D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.30D-03 Max=2.56D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.12D-04 Max=3.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.77D-05 Max=4.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.22D-06 Max=6.56D-05 LinEq1: Iter= 6 NonCon= 46 RMS=9.75D-07 Max=5.05D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.36D-08 Max=4.34D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.07D-08 Max=6.18D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.41D-09 Max=8.07D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000859473 -0.000001507 -0.000001132 2 6 0.000898765 -0.000256175 0.000013918 3 6 0.000758341 0.000413732 0.000028296 4 6 -0.000758599 0.000125671 0.000048996 5 1 -0.000049770 -0.000117132 -0.000010150 6 1 -0.000044168 0.000082698 0.000012471 7 6 0.000126716 0.000748427 -0.000045442 8 1 0.000037800 -0.000141697 -0.000142785 9 6 -0.000047487 -0.000700391 -0.000002461 10 1 0.000102311 0.000044476 -0.000237110 11 1 0.000086577 0.000350767 0.000074523 12 1 0.000088384 -0.000536438 -0.000121133 13 1 -0.000126412 0.000096188 0.000263123 14 1 -0.000114637 -0.000052478 0.000182482 15 1 -0.000136741 -0.000045125 -0.000050786 16 1 0.000038393 -0.000011015 -0.000012809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898765 RMS 0.000315402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000783946 RMS 0.000134429 Search for a local minimum. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -7.82D-06 DEPred=-9.83D-06 R= 7.96D-01 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 3.7273D-01 1.6784D+00 Trust test= 7.96D-01 RLast= 5.59D-01 DXMaxT set to 3.73D-01 ITU= 1 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 ITU= 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00001 0.00002 0.00006 0.00008 0.00014 Eigenvalues --- 0.00056 0.00078 0.00542 0.00594 0.00691 Eigenvalues --- 0.00906 0.00994 0.01045 0.01195 0.01291 Eigenvalues --- 0.02759 0.02826 0.03255 0.03388 0.04273 Eigenvalues --- 0.04947 0.05184 0.05433 0.05495 0.06021 Eigenvalues --- 0.06807 0.07498 0.08436 0.19966 0.20072 Eigenvalues --- 0.26518 0.28027 0.30921 0.32121 0.33534 Eigenvalues --- 0.33726 0.34613 0.35405 0.43182 0.48626 Eigenvalues --- 0.57666 0.75427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-4.84959042D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84475 0.06330 0.09195 Iteration 1 RMS(Cart)= 0.01712880 RMS(Int)= 0.00436916 Iteration 2 RMS(Cart)= 0.00172198 RMS(Int)= 0.00095082 Iteration 3 RMS(Cart)= 0.00003726 RMS(Int)= 0.00095032 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00095032 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52420 -0.00078 0.00039 -0.00178 -0.00138 2.52282 R2 2.74054 -0.00073 0.00005 -0.00155 -0.00163 2.73890 R3 2.08873 -0.00009 0.00001 -0.00002 -0.00001 2.08872 R4 8.49657 -0.00029 0.00300 0.00244 0.00574 8.50231 R5 7.94078 -0.00019 0.00901 0.03674 0.04627 7.98705 R6 6.90005 0.00007 0.00332 -0.00642 -0.00309 6.89696 R7 6.78582 0.00016 -0.00303 0.00000 -0.00303 6.78279 R8 2.07571 -0.00038 0.00043 -0.00176 -0.00129 2.07442 R9 6.49824 0.00013 0.00362 0.03479 0.03858 6.53682 R10 2.07717 0.00011 0.00149 -0.00096 0.00056 2.07773 R11 2.52415 -0.00059 -0.00015 -0.00116 -0.00263 2.52152 R12 7.03147 0.00011 -0.00113 0.00741 0.00609 7.03756 R13 8.30414 -0.00004 -0.00942 0.02097 0.01144 8.31559 R14 2.07542 -0.00028 0.00025 -0.00109 -0.00032 2.07510 R15 6.61788 0.00030 0.01077 -0.02103 -0.00996 6.60792 R16 2.07932 -0.00002 0.00039 -0.00048 0.00334 2.08267 R17 2.08876 -0.00008 0.00001 -0.00001 0.00000 2.08876 R18 9.03275 -0.00021 0.00210 -0.01402 -0.01191 9.02084 R19 8.93481 -0.00015 0.01179 -0.02603 -0.01518 8.91963 R20 2.07639 -0.00019 -0.00013 -0.00052 -0.00076 2.07563 R21 2.50560 0.00034 0.00058 0.00010 0.00116 2.50675 R22 8.04053 -0.00010 0.00513 -0.01386 -0.00881 8.03172 R23 2.07698 -0.00024 0.00001 -0.00060 -0.00026 2.07672 R24 4.83168 -0.00004 0.00141 -0.00877 -0.00735 4.82433 R25 2.07608 -0.00023 0.00003 -0.00057 -0.00115 2.07492 R26 7.71492 -0.00001 -0.00542 0.02894 0.02244 7.73736 R27 2.07671 -0.00018 -0.00002 -0.00081 -0.00132 2.07539 R28 5.04015 0.00008 0.00058 0.00715 0.00881 5.04895 A1 2.19328 -0.00002 -0.00054 0.00099 0.00049 2.19377 A2 2.09080 0.00006 0.00122 -0.00086 0.00041 2.09121 A3 1.99911 -0.00005 -0.00068 -0.00013 -0.00090 1.99821 A4 1.43067 0.00001 -0.00096 0.00475 0.00395 1.43461 A5 1.42036 0.00000 0.00048 -0.00227 -0.00163 1.41873 A6 2.84776 0.00003 0.00194 -0.00226 -0.00051 2.84725 A7 2.73806 0.00004 0.00205 0.01006 0.01215 2.75022 A8 2.40459 0.00010 -0.00211 0.00829 0.00651 2.41110 A9 2.12811 -0.00016 -0.00056 -0.00060 -0.00122 2.12689 A10 2.14907 0.00015 0.00030 0.00022 0.00034 2.14941 A11 1.74945 0.00006 0.00201 -0.00792 -0.00600 1.74345 A12 0.53072 -0.00008 0.00008 -0.00118 -0.00113 0.52959 A13 0.25937 -0.00006 -0.00004 0.00897 0.00873 0.26810 A14 2.05277 0.00005 -0.00071 0.00335 0.00258 2.05534 A15 2.00600 0.00001 0.00025 0.00038 0.00088 2.00688 A16 0.38164 -0.00005 -0.00441 -0.01371 -0.01814 0.36350 A17 2.35799 0.00011 0.00275 -0.02891 -0.02562 2.33237 A18 2.12624 -0.00014 -0.00019 -0.00053 -0.00231 2.12393 A19 2.15183 0.00018 0.00007 0.00033 0.00059 2.15242 A20 1.74668 0.00003 -0.00328 0.01734 0.01366 1.76033 A21 0.41606 -0.00004 0.00140 -0.00345 -0.00189 0.41416 A22 0.37981 -0.00009 0.00388 0.01363 0.02305 0.40286 A23 1.49221 0.00002 -0.00149 0.00860 0.00667 1.49888 A24 2.00511 -0.00005 0.00012 0.00020 0.00172 2.00683 A25 0.51419 -0.00007 0.00178 -0.01168 -0.00608 0.50812 A26 2.19416 0.00002 -0.00031 0.00053 -0.00146 2.19270 A27 1.99827 -0.00008 0.00011 -0.00057 -0.00024 1.99803 A28 1.63198 0.00009 0.00168 -0.00862 -0.00708 1.62490 A29 1.84735 0.00008 0.00077 -0.00517 -0.00465 1.84269 A30 2.09076 0.00005 0.00020 0.00004 0.00170 2.09245 A31 2.64958 -0.00001 -0.00185 0.00582 0.00294 2.65252 A32 2.43707 0.00000 -0.00097 0.00710 0.00533 2.44240 A33 1.60717 -0.00002 -0.00414 0.00354 -0.00054 1.60663 A34 1.89736 -0.00006 0.00149 -0.01836 -0.01724 1.88013 A35 0.48902 -0.00014 -0.00020 -0.00034 -0.00057 0.48846 A36 0.27054 -0.00007 0.00010 -0.00434 -0.00445 0.26609 A37 2.09960 -0.00014 0.00308 -0.02275 -0.01994 2.07966 A38 2.14160 0.00004 -0.00046 0.00072 0.00037 2.14198 A39 1.15131 0.00008 -0.00195 -0.00108 -0.00306 1.14825 A40 1.99992 -0.00006 0.00037 -0.00016 -0.00002 1.99990 A41 1.34244 0.00004 -0.00278 0.00773 0.00491 1.34735 A42 2.28275 -0.00019 0.00365 -0.02723 -0.02379 2.25896 A43 2.14166 0.00002 0.00009 -0.00056 -0.00035 2.14131 A44 2.08945 -0.00013 0.00475 -0.02164 -0.01717 2.07228 A45 1.26912 0.00002 -0.00111 0.02467 0.02366 1.29279 A46 0.22521 -0.00006 -0.00072 0.00153 0.00099 0.22619 A47 1.25827 0.00002 -0.00166 0.01372 0.01216 1.27043 A48 1.40141 -0.00013 -0.00081 0.00578 0.00429 1.40570 A49 1.24072 -0.00007 -0.00069 0.01131 0.01089 1.25161 A50 2.10592 0.00000 -0.00477 -0.00500 -0.01008 2.09584 A51 0.45967 -0.00010 -0.00024 0.00099 0.00040 0.46006 A52 0.10649 -0.00005 -0.00110 0.01655 0.01666 0.12315 A53 2.14335 0.00007 0.00010 -0.00126 -0.00148 2.14186 A54 1.63846 -0.00018 0.00007 0.00058 0.00010 1.63856 A55 2.13870 -0.00004 -0.00038 0.00250 0.00123 2.13993 A56 1.30285 -0.00011 -0.00205 0.00393 -0.00078 1.30207 A57 2.07470 0.00004 -0.00628 0.01591 0.01003 2.08474 A58 2.00114 -0.00003 0.00028 -0.00123 0.00026 2.00140 A59 2.15237 -0.00001 -0.00455 0.02084 0.01810 2.17047 A60 0.97863 0.00011 0.00635 -0.01588 -0.00932 0.96930 A61 0.36447 -0.00006 0.00142 -0.00543 -0.00236 0.36211 A62 1.30205 0.00008 0.00595 -0.02080 -0.01384 1.28820 D1 0.05864 -0.00007 0.01075 0.00782 0.01897 0.07761 D2 3.14059 -0.00002 0.00015 0.00058 0.00068 3.14127 D3 -0.00039 -0.00003 0.00062 -0.00037 0.00046 0.00007 D4 -3.08344 -0.00007 0.00950 0.00908 0.01919 -3.06425 D5 -0.00149 -0.00002 -0.00109 0.00185 0.00090 -0.00059 D6 3.14071 -0.00003 -0.00062 0.00090 0.00067 3.14139 D7 -0.02247 -0.00004 -0.00213 0.00967 0.00892 -0.01355 D8 3.12039 -0.00002 -0.00215 0.00910 0.00727 3.12765 D9 -0.08021 -0.00004 -0.00266 -0.02010 -0.02285 -0.10306 D10 0.00589 -0.00006 -0.00095 -0.02809 -0.02892 -0.02303 D11 3.11959 -0.00004 -0.00095 0.00847 0.00872 3.12830 D12 -0.02074 -0.00002 -0.00098 0.00789 0.00706 -0.01368 D13 3.06185 -0.00004 -0.00149 -0.02131 -0.02306 3.03879 D14 -3.13523 -0.00006 0.00023 -0.02930 -0.02912 3.11883 D15 -0.08202 -0.00005 0.00190 0.02069 0.02404 -0.05798 D16 3.06084 -0.00003 0.00188 0.02012 0.02238 3.08322 D17 -0.13976 -0.00005 0.00137 -0.00908 -0.00773 -0.14750 D18 -0.05366 -0.00007 0.00309 -0.01707 -0.01380 -0.06746 D19 -0.32866 -0.00003 0.00190 0.02054 0.02388 -0.30478 D20 2.81420 -0.00001 0.00187 0.01997 0.02222 2.83642 D21 -0.38640 -0.00003 0.00136 -0.00924 -0.00789 -0.39429 D22 -0.30030 -0.00005 0.00308 -0.01723 -0.01396 -0.31426 D23 2.75111 0.00011 -0.00753 0.03280 0.02530 2.77641 D24 0.55770 0.00009 -0.00565 0.03573 0.02994 0.58764 D25 3.11094 -0.00001 0.00212 0.00587 0.00799 3.11893 D26 2.95730 -0.00002 0.01180 0.03193 0.04416 3.00145 D27 -0.58001 0.00006 0.00102 0.07325 0.07421 -0.50579 D28 -2.77342 0.00004 0.00290 0.07619 0.07885 -2.69457 D29 -0.22018 -0.00006 0.01066 0.04633 0.05690 -0.16328 D30 -0.37382 -0.00007 0.02035 0.07239 0.09307 -0.28075 D31 -1.96004 -0.00004 0.01001 -0.01105 -0.00103 -1.96106 D32 -0.41499 -0.00001 -0.00359 -0.04174 -0.04716 -0.46214 D33 2.72528 -0.00003 -0.00356 -0.04114 -0.04542 2.67986 D34 -3.14033 0.00000 -0.00007 -0.00007 -0.00020 -3.14052 D35 -0.00006 -0.00002 -0.00004 0.00054 0.00154 0.00148 D36 0.00004 -0.00003 0.00064 -0.00140 0.00169 0.00174 D37 3.14031 -0.00005 0.00067 -0.00079 0.00343 -3.13945 D38 0.51721 0.00011 -0.00525 0.03505 0.02977 0.54698 D39 -1.53458 0.00006 -0.00548 0.03059 0.02548 -1.50910 D40 3.11006 0.00001 -0.00038 -0.01637 -0.01756 3.09250 D41 2.69707 -0.00003 -0.01235 -0.16567 -0.17470 2.52237 D42 -2.73823 0.00007 -0.00584 -0.02274 -0.02967 -2.76790 D43 1.49317 0.00003 -0.00606 -0.02720 -0.03396 1.45921 D44 -0.14538 -0.00003 -0.00096 -0.07417 -0.07700 -0.22238 D45 -0.55837 -0.00007 -0.01293 -0.22347 -0.23414 -0.79251 D46 -2.69040 -0.00011 0.01140 -0.12856 -0.11843 -2.80883 D47 -0.27993 0.00003 0.00261 -0.02386 -0.02111 -0.30105 D48 -0.16887 0.00001 0.00161 -0.00939 -0.00768 -0.17655 D49 1.83591 -0.00004 -0.00448 -0.00901 -0.01355 1.82236 D50 -0.40295 0.00003 0.00368 -0.02993 -0.02612 -0.42907 D51 -1.30452 0.00000 -0.00443 -0.00934 -0.01392 -1.31845 D52 -0.25939 0.00004 0.00213 -0.03605 -0.03456 -0.29395 D53 -0.45304 0.00008 0.00489 -0.02632 -0.02126 -0.47430 D54 -0.34198 0.00006 0.00389 -0.01184 -0.00783 -0.34981 D55 1.66280 0.00001 -0.00220 -0.01146 -0.01369 1.64911 D56 -0.57605 0.00008 0.00596 -0.03238 -0.02626 -0.60232 D57 -1.47763 0.00005 -0.00215 -0.01180 -0.01407 -1.49170 D58 -0.43250 0.00009 0.00440 -0.03851 -0.03470 -0.46720 D59 -2.11696 0.00008 0.00708 -0.01492 -0.00765 -2.12462 D60 -2.00590 0.00006 0.00608 -0.00044 0.00578 -2.00012 D61 -0.00112 0.00002 -0.00001 -0.00006 -0.00009 -0.00121 D62 -2.23998 0.00008 0.00815 -0.02098 -0.01266 -2.25264 D63 -3.14156 0.00005 0.00004 -0.00040 -0.00046 3.14117 D64 -2.09643 0.00009 0.00659 -0.02711 -0.02109 -2.11752 D65 -0.63150 0.00013 0.00604 -0.03142 -0.02518 -0.65668 D66 -0.52044 0.00011 0.00504 -0.01695 -0.01175 -0.53219 D67 1.48434 0.00006 -0.00106 -0.01657 -0.01762 1.46672 D68 -0.75451 0.00012 0.00711 -0.03749 -0.03019 -0.78470 D69 -1.65609 0.00010 -0.00101 -0.01690 -0.01799 -1.67408 D70 -0.61096 0.00014 0.00555 -0.04361 -0.03862 -0.64958 D71 1.02717 0.00004 0.00705 -0.01445 -0.00739 1.01978 D72 1.13823 0.00002 0.00605 0.00003 0.00604 1.14427 D73 -3.14017 -0.00003 -0.00004 0.00041 0.00017 -3.14000 D74 0.90416 0.00003 0.00812 -0.02051 -0.01240 0.89176 D75 0.00258 0.00001 0.00001 0.00007 -0.00020 0.00238 D76 1.04771 0.00005 0.00656 -0.02664 -0.02083 1.02688 D77 -0.48941 0.00008 0.00626 -0.01879 -0.01247 -0.50188 D78 -0.37835 0.00006 0.00526 -0.00431 0.00096 -0.37739 D79 1.62643 0.00001 -0.00083 -0.00393 -0.00491 1.62152 D80 -0.61242 0.00007 0.00733 -0.02485 -0.01748 -0.62990 D81 -1.51400 0.00005 -0.00078 -0.00427 -0.00528 -1.51928 D82 -0.46887 0.00009 0.00578 -0.03098 -0.02591 -0.49478 Item Value Threshold Converged? Maximum Force 0.000784 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.109596 0.001800 NO RMS Displacement 0.017937 0.001200 NO Predicted change in Energy=-8.068642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039541 0.812589 0.162019 2 6 0 0.979144 1.612400 0.296669 3 6 0 0.889412 -1.338433 -0.267811 4 6 0 1.996500 -0.608987 -0.117132 5 1 0 3.058373 1.228784 0.264269 6 1 0 2.988407 -1.088746 -0.204839 7 6 0 -2.424878 0.398631 -0.213045 8 1 0 -2.597946 1.322475 0.355274 9 6 0 -2.759385 -0.799718 0.247078 10 1 0 -3.230761 -0.948673 1.227499 11 1 0 0.932294 -2.415420 -0.477760 12 1 0 1.084979 2.684202 0.508957 13 1 0 -2.585788 -1.722217 -0.323017 14 1 0 -1.954438 0.547248 -1.195031 15 1 0 -0.057376 1.257099 0.205769 16 1 0 -0.126952 -0.918681 -0.194071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335018 0.000000 3 C 2.476782 3.005679 0.000000 4 C 1.449364 2.478065 1.334332 0.000000 5 H 1.105301 2.114569 3.402661 2.156488 0.000000 6 H 2.156387 3.403651 2.114732 1.105324 2.365566 7 C 4.499231 3.649714 3.742314 4.535756 5.566239 8 H 4.669434 3.589298 4.430613 5.006261 5.657826 9 C 5.063246 4.449423 3.724116 4.773622 6.161284 10 H 5.658036 5.014862 4.400419 5.408112 6.724755 11 H 3.472082 4.101861 1.098097 2.127389 4.283811 12 H 2.129435 1.097737 4.101611 3.473896 2.464224 13 H 5.296619 4.920612 3.496763 4.720067 6.396082 14 H 4.226567 3.459136 3.535960 4.255427 5.265199 15 H 2.143960 1.099489 2.803118 2.793734 3.116426 16 H 2.796031 2.805467 1.102100 2.147296 3.868847 6 7 8 9 10 6 H 0.000000 7 C 5.613913 0.000000 8 H 6.110242 1.098374 0.000000 9 C 5.772770 1.326517 2.131073 0.000000 10 H 6.383515 2.130690 2.513831 1.098002 0.000000 11 H 2.462143 4.388572 5.208493 4.094432 4.731837 12 H 4.285754 4.250202 3.929612 5.194749 5.686800 13 H 5.611319 2.129785 3.119356 1.098249 1.848909 14 H 5.299875 1.098953 1.848925 2.131181 3.120165 15 H 3.866314 2.552928 2.545805 3.396035 3.997466 16 H 3.120016 2.648799 3.380883 2.671791 3.413999 11 12 13 14 15 11 H 0.000000 12 H 5.196448 0.000000 13 H 3.589063 5.795105 0.000000 14 H 4.198226 4.087567 2.511869 0.000000 15 H 3.864460 1.852977 3.943198 2.462717 0.000000 16 H 1.855454 3.865720 2.590014 2.547661 2.213308 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 -2.085434 -0.557431 0.077004 2 6 0 -1.135322 -1.495261 0.082913 3 6 0 -0.671647 1.469567 -0.087099 4 6 0 -1.862266 0.871877 -0.012042 5 1 0 -3.148706 -0.851847 0.143809 6 1 0 -2.785131 1.480195 -0.015249 7 6 0 2.394084 -0.662817 -0.330290 8 1 0 2.449693 -1.668892 0.106914 9 6 0 2.880233 0.411233 0.277758 10 1 0 3.369916 0.366801 1.259515 11 1 0 -0.577442 2.561719 -0.151507 12 1 0 -1.376359 -2.563890 0.153341 13 1 0 2.823921 1.416291 -0.161374 14 1 0 1.905368 -0.617961 -1.313572 15 1 0 -0.062239 -1.264450 0.018925 16 1 0 0.283087 0.919023 -0.090273 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9155001 1.4944108 1.1776756 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9371058102 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739437163618E-01 A.U. after 11 cycles Convg = 0.4974D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.10D-01 Max=3.60D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.27D-03 Max=2.55D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.06D-04 Max=3.22D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.69D-05 Max=4.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.18D-06 Max=6.69D-05 LinEq1: Iter= 6 NonCon= 48 RMS=9.70D-07 Max=5.04D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.31D-08 Max=4.28D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.05D-08 Max=6.65D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.38D-09 Max=8.45D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.26 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000183355 0.000234461 0.000046509 2 6 0.000010378 0.000008306 0.000019494 3 6 -0.001575456 -0.000489095 -0.000313033 4 6 0.000565335 0.000662778 0.000068786 5 1 0.000002031 0.000019558 0.000008089 6 1 -0.000047264 -0.000045058 0.000076728 7 6 -0.000009723 -0.000261858 0.000000477 8 1 -0.000010599 0.000018276 0.000022434 9 6 0.000168776 0.000556540 -0.000281844 10 1 -0.000087353 -0.000081776 0.000165007 11 1 -0.000246789 0.000160807 0.000057332 12 1 -0.000018455 -0.000023233 0.000001455 13 1 -0.000002305 -0.000198375 -0.000018226 14 1 -0.000066630 -0.000040635 0.000104668 15 1 0.000007855 0.000055774 -0.000014651 16 1 0.001126845 -0.000576470 0.000056776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001575456 RMS 0.000352668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000659207 RMS 0.000101552 Search for a local minimum. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -2.23D-06 DEPred=-8.07D-06 R= 2.76D-01 Trust test= 2.76D-01 RLast= 4.12D-01 DXMaxT set to 3.73D-01 ITU= 0 1 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 1 ITU= 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- -0.00002 0.00003 0.00010 0.00014 0.00017 Eigenvalues --- 0.00049 0.00075 0.00543 0.00616 0.00690 Eigenvalues --- 0.00890 0.00997 0.01088 0.01203 0.01325 Eigenvalues --- 0.02746 0.02819 0.03265 0.03404 0.04288 Eigenvalues --- 0.04938 0.05181 0.05421 0.05536 0.06095 Eigenvalues --- 0.06885 0.07527 0.08441 0.19287 0.19975 Eigenvalues --- 0.26580 0.28101 0.30825 0.32251 0.33583 Eigenvalues --- 0.33785 0.34618 0.35408 0.42958 0.48529 Eigenvalues --- 0.57735 0.75170 Use linear search instead of GDIIS. RFO step: Lambda=-3.44067715D-05 EMin=-1.72704361D-05 Quintic linear search produced a step of -0.36242. Maximum step size ( 0.373) exceeded in Quadratic search. -- Step size scaled by 0.750 Iteration 1 RMS(Cart)= 0.05833536 RMS(Int)= 0.00620135 Iteration 2 RMS(Cart)= 0.00494449 RMS(Int)= 0.00243153 Iteration 3 RMS(Cart)= 0.00002986 RMS(Int)= 0.00243130 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00243130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52282 -0.00003 0.00050 -0.00039 0.00466 2.52748 R2 2.73890 0.00017 0.00059 -0.00036 0.00564 2.74454 R3 2.08872 0.00001 0.00000 -0.00001 -0.00001 2.08871 R4 8.50231 0.00005 -0.00208 -0.00676 -0.01082 8.49149 R5 7.98705 0.00005 -0.01677 0.03626 0.01842 8.00548 R6 6.89696 0.00003 0.00112 -0.01982 -0.02048 6.87648 R7 6.78279 -0.00003 0.00110 -0.00084 0.00229 6.78508 R8 2.07442 -0.00004 0.00047 -0.00038 0.00419 2.07861 R9 6.53682 0.00001 -0.01398 0.09203 0.07760 6.61442 R10 2.07773 0.00001 -0.00020 0.00024 -0.00052 2.07721 R11 2.52152 0.00062 0.00095 0.00029 0.00648 2.52800 R12 7.03756 -0.00024 -0.00221 0.04379 0.04055 7.07811 R13 8.31559 -0.00006 -0.00415 0.14207 0.13633 8.45191 R14 2.07510 -0.00009 0.00012 -0.00051 0.00209 2.07719 R15 6.60792 -0.00025 0.00361 -0.06681 -0.05971 6.54821 R16 2.08267 -0.00066 -0.00121 -0.00191 -0.00518 2.07749 R17 2.08876 -0.00003 0.00000 0.00001 0.00001 2.08877 R18 9.02084 0.00005 0.00432 -0.01023 -0.00782 9.01302 R19 8.91963 0.00021 0.00550 -0.08563 -0.08000 8.83964 R20 2.07563 0.00002 0.00028 -0.00010 0.00173 2.07735 R21 2.50675 -0.00018 -0.00042 -0.00007 -0.00192 2.50483 R22 8.03172 0.00000 0.00319 -0.02791 -0.02617 8.00554 R23 2.07672 -0.00009 0.00009 -0.00035 0.00109 2.07781 R24 4.82433 0.00003 0.00266 -0.02512 -0.02307 4.80127 R25 2.07492 0.00021 0.00042 0.00016 0.00235 2.07727 R26 7.73736 -0.00022 -0.00813 0.11174 0.10316 7.84051 R27 2.07539 0.00014 0.00048 0.00003 0.00322 2.07860 R28 5.04895 0.00043 -0.00319 0.02147 0.01812 5.06707 A1 2.19377 -0.00004 -0.00018 0.00002 -0.00212 2.19165 A2 2.09121 0.00001 -0.00015 0.00021 0.00008 2.09129 A3 1.99821 0.00003 0.00033 -0.00024 0.00203 2.00024 A4 1.43461 -0.00003 -0.00143 0.00509 0.00064 1.43525 A5 1.41873 -0.00003 0.00059 -0.03493 -0.03767 1.38106 A6 2.84725 0.00000 0.00019 -0.00184 -0.00087 2.84638 A7 2.75022 0.00001 -0.00440 0.04089 0.03909 2.78930 A8 2.41110 0.00002 -0.00236 0.02605 0.01803 2.42913 A9 2.12689 -0.00002 0.00044 -0.00036 0.00343 2.13033 A10 2.14941 0.00002 -0.00012 0.00036 -0.00173 2.14768 A11 1.74345 -0.00001 0.00218 -0.02436 -0.02018 1.72326 A12 0.52959 0.00000 0.00041 -0.00284 -0.00228 0.52731 A13 0.26810 0.00001 -0.00316 0.02044 0.01488 0.28298 A14 2.05534 -0.00001 -0.00093 0.04172 0.04031 2.09566 A15 2.00688 0.00000 -0.00032 0.00001 -0.00171 2.00518 A16 0.36350 -0.00002 0.00657 -0.02704 -0.02054 0.34296 A17 2.33237 -0.00017 0.00928 -0.06463 -0.05652 2.27585 A18 2.12393 0.00013 0.00084 0.00079 0.00531 2.12924 A19 2.15242 -0.00019 -0.00021 -0.00050 -0.00289 2.14953 A20 1.76033 0.00001 -0.00495 0.06988 0.06371 1.82405 A21 0.41416 0.00003 0.00069 -0.01776 -0.01735 0.39681 A22 0.40286 0.00013 -0.00835 -0.04809 -0.06086 0.34200 A23 1.49888 0.00000 -0.00242 0.02052 0.02238 1.52126 A24 2.00683 0.00005 -0.00062 -0.00028 -0.00243 2.00440 A25 0.50812 0.00006 0.00220 -0.01934 -0.02250 0.48562 A26 2.19270 0.00008 0.00053 0.00083 0.00202 2.19472 A27 1.99803 0.00001 0.00009 -0.00021 0.00074 1.99877 A28 1.62490 0.00000 0.00256 -0.02967 -0.02884 1.59607 A29 1.84269 0.00001 0.00169 -0.01388 -0.01717 1.82552 A30 2.09245 -0.00009 -0.00062 -0.00062 -0.00277 2.08968 A31 2.65252 -0.00001 -0.00106 0.02822 0.02842 2.68094 A32 2.44240 -0.00002 -0.00193 0.01348 0.01499 2.45739 A33 1.60663 -0.00004 0.00019 0.01959 0.01975 1.62638 A34 1.88013 0.00007 0.00625 -0.03763 -0.03223 1.84790 A35 0.48846 -0.00001 0.00021 0.00062 0.00235 0.49081 A36 0.26609 -0.00001 0.00161 -0.00537 -0.00269 0.26340 A37 2.07966 0.00007 0.00723 -0.06250 -0.05809 2.02157 A38 2.14198 0.00000 -0.00014 -0.00003 -0.00157 2.14040 A39 1.14825 -0.00003 0.00111 -0.00950 -0.00404 1.14421 A40 1.99990 0.00002 0.00001 -0.00010 -0.00033 1.99957 A41 1.34735 -0.00003 -0.00178 0.01853 0.01734 1.36468 A42 2.25896 0.00007 0.00862 -0.08971 -0.08653 2.17243 A43 2.14131 -0.00002 0.00013 0.00013 0.00190 2.14321 A44 2.07228 0.00007 0.00622 -0.06070 -0.05601 2.01627 A45 1.29279 -0.00001 -0.00858 0.08712 0.07965 1.37243 A46 0.22619 0.00000 -0.00036 0.00198 0.00254 0.22874 A47 1.27043 -0.00001 -0.00441 0.04151 0.03759 1.30802 A48 1.40570 0.00005 -0.00156 -0.00652 -0.01243 1.39327 A49 1.25161 -0.00002 -0.00395 0.00681 -0.00002 1.25159 A50 2.09584 0.00001 0.00365 0.03408 0.03747 2.13332 A51 0.46006 0.00007 -0.00014 0.00203 0.00318 0.46325 A52 0.12315 0.00011 -0.00604 0.02093 0.01589 0.13904 A53 2.14186 -0.00002 0.00054 -0.00014 0.00388 2.14574 A54 1.63856 0.00005 -0.00004 -0.03187 -0.03868 1.59988 A55 2.13993 0.00007 -0.00044 0.00118 -0.00190 2.13803 A56 1.30207 0.00006 0.00028 0.00770 0.00615 1.30822 A57 2.08474 0.00000 -0.00364 0.10298 0.09973 2.18447 A58 2.00140 -0.00005 -0.00009 -0.00105 -0.00198 1.99941 A59 2.17047 0.00005 -0.00656 0.05307 0.04657 2.21703 A60 0.96930 0.00000 0.00338 -0.06684 -0.05707 0.91223 A61 0.36211 -0.00003 0.00086 -0.02156 -0.02149 0.34062 A62 1.28820 -0.00004 0.00502 -0.05350 -0.04926 1.23894 D1 0.07761 0.00004 -0.00688 -0.02748 -0.03761 0.04000 D2 3.14127 0.00000 -0.00025 0.00087 -0.00044 3.14083 D3 0.00007 0.00001 -0.00017 -0.00012 0.00049 0.00055 D4 -3.06425 0.00004 -0.00695 -0.02999 -0.04082 -3.10507 D5 -0.00059 0.00000 -0.00032 -0.00164 -0.00364 -0.00424 D6 3.14139 0.00000 -0.00024 -0.00263 -0.00272 3.13867 D7 -0.01355 0.00006 -0.00323 -0.06083 -0.06528 -0.07883 D8 3.12765 0.00004 -0.00263 -0.05810 -0.06049 3.06716 D9 -0.10306 0.00001 0.00828 -0.06514 -0.05616 -0.15922 D10 -0.02303 0.00002 0.01048 -0.10723 -0.09771 -0.12073 D11 3.12830 0.00006 -0.00316 -0.05844 -0.06222 3.06608 D12 -0.01368 0.00004 -0.00256 -0.05571 -0.05744 -0.07112 D13 3.03879 0.00002 0.00836 -0.06275 -0.05310 2.98569 D14 3.11883 0.00002 0.01056 -0.10484 -0.09465 3.02418 D15 -0.05798 0.00007 -0.00871 -0.03708 -0.04667 -0.10465 D16 3.08322 0.00005 -0.00811 -0.03434 -0.04189 3.04134 D17 -0.14750 0.00002 0.00280 -0.04138 -0.03755 -0.18504 D18 -0.06746 0.00003 0.00500 -0.08347 -0.07910 -0.14656 D19 -0.30478 0.00008 -0.00865 -0.03585 -0.04271 -0.34749 D20 2.83642 0.00006 -0.00805 -0.03312 -0.03792 2.79850 D21 -0.39429 0.00004 0.00286 -0.04016 -0.03359 -0.42788 D22 -0.31426 0.00004 0.00506 -0.08225 -0.07514 -0.38939 D23 2.77641 -0.00004 -0.00917 0.17581 0.16875 2.94516 D24 0.58764 -0.00004 -0.01085 0.17787 0.17120 0.75884 D25 3.11893 0.00000 -0.00290 0.01240 0.00911 3.12804 D26 3.00145 0.00001 -0.01600 0.07196 0.05685 3.05830 D27 -0.50579 -0.00002 -0.02690 0.24427 0.21818 -0.28761 D28 -2.69457 -0.00001 -0.02858 0.24633 0.22064 -2.47393 D29 -0.16328 0.00003 -0.02062 0.08086 0.05855 -0.10473 D30 -0.28075 0.00004 -0.03373 0.14043 0.10628 -0.17447 D31 -1.96106 0.00001 0.00037 -0.11416 -0.11361 -2.07467 D32 -0.46214 -0.00005 0.01709 0.03995 0.05951 -0.40264 D33 2.67986 -0.00002 0.01646 0.03708 0.05450 2.73435 D34 -3.14052 0.00002 0.00007 0.00059 0.00004 -3.14049 D35 0.00148 0.00005 -0.00056 -0.00228 -0.00497 -0.00350 D36 0.00174 0.00006 -0.00061 -0.00195 -0.00591 -0.00418 D37 -3.13945 0.00009 -0.00124 -0.00482 -0.01092 3.13281 D38 0.54698 -0.00005 -0.01079 0.16821 0.16178 0.70876 D39 -1.50910 -0.00002 -0.00923 0.16742 0.15928 -1.34982 D40 3.09250 -0.00002 0.00636 -0.00114 0.00572 3.09822 D41 2.52237 0.00020 0.06331 0.09677 0.15696 2.67933 D42 -2.76790 -0.00009 0.01075 0.14512 0.16086 -2.60703 D43 1.45921 -0.00006 0.01231 0.14433 0.15837 1.61758 D44 -0.22238 -0.00006 0.02791 -0.02423 0.00480 -0.21758 D45 -0.79251 0.00016 0.08486 0.07368 0.15605 -0.63647 D46 -2.80883 -0.00010 0.04292 -0.30435 -0.25899 -3.06782 D47 -0.30105 -0.00005 0.00765 -0.07884 -0.07103 -0.37208 D48 -0.17655 0.00000 0.00278 -0.04754 -0.04388 -0.22043 D49 1.82236 0.00000 0.00491 -0.00317 0.00054 1.82290 D50 -0.42907 -0.00003 0.00947 -0.11245 -0.10174 -0.53081 D51 -1.31845 -0.00004 0.00505 -0.00302 0.00265 -1.31580 D52 -0.29395 -0.00009 0.01252 -0.07084 -0.05906 -0.35301 D53 -0.47430 -0.00004 0.00770 -0.10736 -0.09817 -0.57246 D54 -0.34981 0.00001 0.00284 -0.07606 -0.07101 -0.42082 D55 1.64911 0.00001 0.00496 -0.03169 -0.02660 1.62251 D56 -0.60232 -0.00002 0.00952 -0.14097 -0.12888 -0.73120 D57 -1.49170 -0.00003 0.00510 -0.03154 -0.02449 -1.51619 D58 -0.46720 -0.00008 0.01258 -0.09936 -0.08620 -0.55340 D59 -2.12462 -0.00004 0.00277 -0.07597 -0.07170 -2.19631 D60 -2.00012 0.00001 -0.00209 -0.04468 -0.04454 -2.04467 D61 -0.00121 0.00001 0.00003 -0.00030 -0.00013 -0.00134 D62 -2.25264 -0.00002 0.00459 -0.10959 -0.10241 -2.35505 D63 3.14117 -0.00003 0.00017 -0.00015 0.00198 -3.14004 D64 -2.11752 -0.00009 0.00764 -0.06797 -0.05973 -2.17725 D65 -0.65668 -0.00004 0.00913 -0.13975 -0.12581 -0.78249 D66 -0.53219 0.00001 0.00426 -0.10845 -0.09865 -0.63084 D67 1.46672 0.00001 0.00638 -0.06408 -0.05423 1.41249 D68 -0.78470 -0.00002 0.01094 -0.17336 -0.15652 -0.94122 D69 -1.67408 -0.00003 0.00652 -0.06393 -0.05213 -1.72621 D70 -0.64958 -0.00008 0.01400 -0.13175 -0.11384 -0.76342 D71 1.01978 -0.00002 0.00268 -0.07575 -0.07278 0.94700 D72 1.14427 0.00003 -0.00219 -0.04446 -0.04562 1.09865 D73 -3.14000 0.00003 -0.00006 -0.00008 -0.00121 -3.14121 D74 0.89176 0.00000 0.00449 -0.10937 -0.10349 0.78827 D75 0.00238 -0.00001 0.00007 0.00006 0.00090 0.00328 D76 1.02688 -0.00007 0.00755 -0.06776 -0.06081 0.96607 D77 -0.50188 -0.00004 0.00452 -0.09225 -0.08715 -0.58903 D78 -0.37739 0.00001 -0.00035 -0.06096 -0.05999 -0.43738 D79 1.62152 0.00001 0.00178 -0.01658 -0.01558 1.60595 D80 -0.62990 -0.00002 0.00633 -0.12587 -0.11786 -0.74776 D81 -1.51928 -0.00002 0.00191 -0.01644 -0.01347 -1.53275 D82 -0.49478 -0.00008 0.00939 -0.08426 -0.07518 -0.56996 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.337528 0.001800 NO RMS Displacement 0.061814 0.001200 NO Predicted change in Energy=-2.185662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027172 0.804020 0.203829 2 6 0 0.955657 1.591787 0.345758 3 6 0 0.900199 -1.345366 -0.324531 4 6 0 2.000023 -0.601919 -0.159374 5 1 0 3.039196 1.218415 0.364328 6 1 0 2.996715 -1.059274 -0.297882 7 6 0 -2.421217 0.386250 -0.274594 8 1 0 -2.623964 1.365558 0.181788 9 6 0 -2.743410 -0.757026 0.313678 10 1 0 -3.233252 -0.806296 1.296514 11 1 0 0.951610 -2.408292 -0.599839 12 1 0 1.043443 2.652271 0.624265 13 1 0 -2.538188 -1.735767 -0.144405 14 1 0 -1.931573 0.432764 -1.257979 15 1 0 -0.073750 1.236373 0.196526 16 1 0 -0.117536 -0.950941 -0.193252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337484 0.000000 3 C 2.483766 3.013176 0.000000 4 C 1.452350 2.481573 1.337761 0.000000 5 H 1.105295 2.116811 3.409224 2.160501 0.000000 6 H 2.159536 3.407098 2.116115 1.105330 2.372382 7 C 4.493505 3.638879 3.746037 4.531790 5.560291 8 H 4.684962 3.590508 4.474951 5.036726 5.668011 9 C 5.020696 4.381901 3.745576 4.769486 6.110931 10 H 5.608844 4.919522 4.472560 5.435857 6.656728 11 H 3.481618 4.110328 1.099204 2.134516 4.294256 12 H 2.135537 1.099954 4.111184 3.481220 2.471142 13 H 5.235866 4.849725 3.465164 4.677734 6.331920 14 H 4.236316 3.500201 3.471599 4.211288 5.287502 15 H 2.144960 1.099213 2.808105 2.794015 3.117518 16 H 2.799524 2.812071 1.099359 2.146397 3.870654 6 7 8 9 10 6 H 0.000000 7 C 5.607502 0.000000 8 H 6.140189 1.099288 0.000000 9 C 5.780519 1.325501 2.130029 0.000000 10 H 6.435727 2.133060 2.516107 1.099244 0.000000 11 H 2.468498 4.392176 5.257148 4.149020 4.865759 12 H 4.294321 4.236351 3.911686 5.104903 5.541094 13 H 5.578203 2.129222 3.119611 1.099950 1.850210 14 H 5.237938 1.099528 1.849983 2.131850 3.123311 15 H 3.865513 2.540721 2.553526 3.333834 3.919811 16 H 3.117891 2.664891 3.433511 2.681380 3.456589 11 12 13 14 15 11 H 0.000000 12 H 5.207318 0.000000 13 H 3.583071 5.716101 0.000000 14 H 4.100913 4.161704 2.512081 0.000000 15 H 3.868998 1.853604 3.875991 2.492565 0.000000 16 H 1.852635 3.872899 2.545170 2.517739 2.222203 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 -2.064419 -0.587288 0.102416 2 6 0 -1.089326 -1.502634 0.088330 3 6 0 -0.701787 1.479826 -0.096010 4 6 0 -1.878545 0.847238 -0.027614 5 1 0 -3.116330 -0.906469 0.217668 6 1 0 -2.817095 1.429838 -0.065746 7 6 0 2.399907 -0.597308 -0.408735 8 1 0 2.491733 -1.654802 -0.122889 9 6 0 2.853969 0.390269 0.349864 10 1 0 3.351532 0.222044 1.315509 11 1 0 -0.632729 2.572536 -0.193289 12 1 0 -1.296369 -2.577891 0.192517 13 1 0 2.759610 1.447764 0.062306 14 1 0 1.902853 -0.426315 -1.374478 15 1 0 -0.026834 -1.245053 -0.025830 16 1 0 0.264828 0.957730 -0.055271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8740081 1.5002458 1.1881831 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9472053848 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739774587435E-01 A.U. after 12 cycles Convg = 0.4259D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.07D-01 Max=3.63D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.26D-03 Max=2.45D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.81D-04 Max=3.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.45D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.27D-06 Max=5.98D-05 LinEq1: Iter= 6 NonCon= 47 RMS=9.88D-07 Max=4.94D-06 LinEq1: Iter= 7 NonCon= 5 RMS=8.89D-08 Max=4.21D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=6.87D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.87D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.003051071 -0.000362566 -0.000309840 2 6 0.002847322 -0.001045472 0.000042558 3 6 0.003366884 0.001700164 0.000556384 4 6 -0.002836860 0.000056060 0.000164652 5 1 -0.000226091 -0.000302095 -0.000043900 6 1 -0.000145366 0.000282226 -0.000061928 7 6 0.000209463 0.001533456 -0.000194674 8 1 0.000089332 -0.000382354 -0.000331308 9 6 -0.000036097 -0.001917975 0.000261461 10 1 0.000286266 0.000215715 -0.000686368 11 1 0.000390743 0.001154069 0.000279290 12 1 0.000273287 -0.001681389 -0.000486463 13 1 -0.000293147 0.000643117 0.000466704 14 1 -0.000283653 -0.000110634 0.000493375 15 1 -0.000127255 -0.000044059 -0.000069344 16 1 -0.000463758 0.000261736 -0.000080598 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366884 RMS 0.001067650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002546366 RMS 0.000457700 Search for a local minimum. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= 3.37D-05 DEPred=-2.19D-05 R=-1.54D+00 Trust test=-1.54D+00 RLast= 8.91D-01 DXMaxT set to 1.86D-01 ITU= -1 0 1 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 1 ITU= 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Quintic linear search produced a step of -0.55465. Iteration 1 RMS(Cart)= 0.03460475 RMS(Int)= 0.00130777 Iteration 2 RMS(Cart)= 0.00102344 RMS(Int)= 0.00059314 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00059314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52748 -0.00254 -0.00258 0.00000 -0.00366 2.52382 R2 2.74454 -0.00255 -0.00313 0.00000 -0.00437 2.74018 R3 2.08871 -0.00033 0.00001 0.00000 0.00001 2.08871 R4 8.49149 -0.00100 0.00600 0.00000 0.00648 8.49797 R5 8.00548 -0.00072 -0.01022 0.00000 -0.01002 7.99546 R6 6.87648 0.00022 0.01136 0.00000 0.01181 6.88830 R7 6.78508 0.00059 -0.00127 0.00000 -0.00178 6.78329 R8 2.07861 -0.00115 -0.00232 0.00000 -0.00332 2.07529 R9 6.61442 0.00031 -0.04304 0.00000 -0.04299 6.57143 R10 2.07721 0.00019 0.00029 0.00000 0.00041 2.07763 R11 2.52800 -0.00234 -0.00359 0.00000 -0.00484 2.52316 R12 7.07811 0.00046 -0.02249 0.00000 -0.02222 7.05589 R13 8.45191 -0.00010 -0.07561 0.00000 -0.07522 8.37670 R14 2.07719 -0.00088 -0.00116 0.00000 -0.00180 2.07540 R15 6.54821 0.00110 0.03312 0.00000 0.03220 6.58041 R16 2.07749 0.00030 0.00287 0.00000 0.00311 2.08059 R17 2.08877 -0.00024 -0.00001 0.00000 -0.00001 2.08876 R18 9.01302 -0.00076 0.00434 0.00000 0.00484 9.01786 R19 8.83964 -0.00073 0.04437 0.00000 0.04444 8.88408 R20 2.07735 -0.00050 -0.00096 0.00000 -0.00137 2.07599 R21 2.50483 0.00036 0.00107 0.00000 0.00141 2.50624 R22 8.00554 -0.00033 0.01452 0.00000 0.01491 8.02046 R23 2.07781 -0.00067 -0.00060 0.00000 -0.00098 2.07683 R24 4.80127 0.00004 0.01279 0.00000 0.01293 4.81420 R25 2.07727 -0.00065 -0.00130 0.00000 -0.00169 2.07558 R26 7.84051 0.00003 -0.05722 0.00000 -0.05703 7.78348 R27 2.07860 -0.00061 -0.00178 0.00000 -0.00237 2.07623 R28 5.06707 0.00003 -0.01005 0.00000 -0.01017 5.05690 A1 2.19165 -0.00002 0.00117 0.00000 0.00170 2.19335 A2 2.09129 0.00015 -0.00004 0.00000 -0.00011 2.09118 A3 2.00024 -0.00012 -0.00113 0.00000 -0.00159 1.99866 A4 1.43525 0.00005 -0.00035 0.00000 0.00039 1.43564 A5 1.38106 -0.00001 0.02089 0.00000 0.02172 1.40278 A6 2.84638 0.00007 0.00048 0.00000 0.00030 2.84668 A7 2.78930 0.00010 -0.02168 0.00000 -0.02233 2.76697 A8 2.42913 0.00030 -0.01000 0.00000 -0.00863 2.42051 A9 2.13033 -0.00048 -0.00191 0.00000 -0.00269 2.12764 A10 2.14768 0.00050 0.00096 0.00000 0.00142 2.14911 A11 1.72326 0.00018 0.01119 0.00000 0.01069 1.73395 A12 0.52731 -0.00021 0.00126 0.00000 0.00123 0.52854 A13 0.28298 -0.00021 -0.00825 0.00000 -0.00770 0.27528 A14 2.09566 0.00014 -0.02236 0.00000 -0.02225 2.07341 A15 2.00518 -0.00002 0.00095 0.00000 0.00126 2.00644 A16 0.34296 -0.00008 0.01139 0.00000 0.01140 0.35437 A17 2.27585 0.00042 0.03135 0.00000 0.03164 2.30749 A18 2.12924 -0.00050 -0.00295 0.00000 -0.00373 2.12551 A19 2.14953 0.00071 0.00160 0.00000 0.00208 2.15162 A20 1.82405 0.00010 -0.03534 0.00000 -0.03502 1.78903 A21 0.39681 -0.00007 0.00963 0.00000 0.00970 0.40651 A22 0.34200 -0.00028 0.03375 0.00000 0.03438 0.37638 A23 1.52126 0.00010 -0.01241 0.00000 -0.01347 1.50779 A24 2.00440 -0.00021 0.00135 0.00000 0.00166 2.00606 A25 0.48562 -0.00032 0.01248 0.00000 0.01352 0.49914 A26 2.19472 -0.00005 -0.00112 0.00000 -0.00114 2.19358 A27 1.99877 -0.00017 -0.00041 0.00000 -0.00064 1.99814 A28 1.59607 0.00018 0.01599 0.00000 0.01645 1.61252 A29 1.82552 0.00013 0.00952 0.00000 0.01081 1.83633 A30 2.08968 0.00022 0.00154 0.00000 0.00178 2.09147 A31 2.68094 -0.00001 -0.01576 0.00000 -0.01600 2.66494 A32 2.45739 0.00004 -0.00831 0.00000 -0.00912 2.44828 A33 1.62638 -0.00006 -0.01095 0.00000 -0.01095 1.61543 A34 1.84790 -0.00013 0.01787 0.00000 0.01815 1.86605 A35 0.49081 -0.00043 -0.00131 0.00000 -0.00167 0.48914 A36 0.26340 -0.00023 0.00149 0.00000 0.00124 0.26463 A37 2.02157 -0.00039 0.03222 0.00000 0.03302 2.05459 A38 2.14040 0.00005 0.00087 0.00000 0.00122 2.14162 A39 1.14421 0.00032 0.00224 0.00000 0.00114 1.14535 A40 1.99957 -0.00011 0.00018 0.00000 0.00030 1.99986 A41 1.36468 0.00016 -0.00962 0.00000 -0.00977 1.35491 A42 2.17243 -0.00051 0.04799 0.00000 0.04947 2.22190 A43 2.14321 0.00005 -0.00106 0.00000 -0.00152 2.14170 A44 2.01627 -0.00035 0.03106 0.00000 0.03154 2.04782 A45 1.37243 0.00004 -0.04418 0.00000 -0.04450 1.32793 A46 0.22874 -0.00019 -0.00141 0.00000 -0.00167 0.22707 A47 1.30802 0.00007 -0.02085 0.00000 -0.02101 1.28701 A48 1.39327 -0.00047 0.00689 0.00000 0.00808 1.40135 A49 1.25159 -0.00022 0.00001 0.00000 0.00072 1.25231 A50 2.13332 -0.00005 -0.02078 0.00000 -0.02068 2.11263 A51 0.46325 -0.00039 -0.00176 0.00000 -0.00206 0.46118 A52 0.13904 -0.00020 -0.00881 0.00000 -0.00925 0.12979 A53 2.14574 0.00024 -0.00215 0.00000 -0.00304 2.14270 A54 1.59988 -0.00062 0.02145 0.00000 0.02325 1.62313 A55 2.13803 -0.00038 0.00105 0.00000 0.00177 2.13979 A56 1.30822 -0.00038 -0.00341 0.00000 -0.00270 1.30552 A57 2.18447 0.00009 -0.05532 0.00000 -0.05548 2.12899 A58 1.99941 0.00014 0.00110 0.00000 0.00128 2.00069 A59 2.21703 -0.00010 -0.02583 0.00000 -0.02603 2.19100 A60 0.91223 0.00039 0.03166 0.00000 0.03000 0.94223 A61 0.34062 -0.00019 0.01192 0.00000 0.01199 0.35261 A62 1.23894 0.00022 0.02732 0.00000 0.02745 1.26639 D1 0.04000 -0.00020 0.02086 0.00000 0.02166 0.06166 D2 3.14083 -0.00002 0.00024 0.00000 0.00056 3.14140 D3 0.00055 -0.00003 -0.00027 0.00000 -0.00046 0.00010 D4 -3.10507 -0.00024 0.02264 0.00000 0.02360 -3.08147 D5 -0.00424 -0.00006 0.00202 0.00000 0.00250 -0.00173 D6 3.13867 -0.00007 0.00151 0.00000 0.00148 3.14015 D7 -0.07883 -0.00014 0.03621 0.00000 0.03637 -0.04246 D8 3.06716 -0.00009 0.03355 0.00000 0.03344 3.10060 D9 -0.15922 -0.00012 0.03115 0.00000 0.03097 -0.12825 D10 -0.12073 -0.00014 0.05419 0.00000 0.05442 -0.06631 D11 3.06608 -0.00010 0.03451 0.00000 0.03452 3.10060 D12 -0.07112 -0.00005 0.03186 0.00000 0.03159 -0.03953 D13 2.98569 -0.00008 0.02945 0.00000 0.02912 3.01481 D14 3.02418 -0.00010 0.05250 0.00000 0.05257 3.07675 D15 -0.10465 -0.00015 0.02588 0.00000 0.02597 -0.07868 D16 3.04134 -0.00010 0.02323 0.00000 0.02303 3.06437 D17 -0.18504 -0.00013 0.02083 0.00000 0.02056 -0.16448 D18 -0.14656 -0.00015 0.04387 0.00000 0.04402 -0.10254 D19 -0.34749 -0.00008 0.02369 0.00000 0.02309 -0.32440 D20 2.79850 -0.00003 0.02103 0.00000 0.02016 2.81866 D21 -0.42788 -0.00006 0.01863 0.00000 0.01769 -0.41019 D22 -0.38939 -0.00009 0.04167 0.00000 0.04115 -0.34825 D23 2.94516 0.00039 -0.09360 0.00000 -0.09423 2.85093 D24 0.75884 0.00039 -0.09496 0.00000 -0.09611 0.66274 D25 3.12804 0.00000 -0.00505 0.00000 -0.00494 3.12310 D26 3.05830 -0.00003 -0.03153 0.00000 -0.03180 3.02651 D27 -0.28761 0.00021 -0.12102 0.00000 -0.12129 -0.40890 D28 -2.47393 0.00021 -0.12238 0.00000 -0.12317 -2.59710 D29 -0.10473 -0.00018 -0.03247 0.00000 -0.03200 -0.13673 D30 -0.17447 -0.00021 -0.05895 0.00000 -0.05886 -0.23333 D31 -2.07467 -0.00024 0.06301 0.00000 0.06304 -2.01163 D32 -0.40264 0.00000 -0.03301 0.00000 -0.03346 -0.43609 D33 2.73435 -0.00006 -0.03023 0.00000 -0.03039 2.70397 D34 -3.14049 -0.00007 -0.00002 0.00000 0.00016 -3.14032 D35 -0.00350 -0.00012 0.00276 0.00000 0.00323 -0.00026 D36 -0.00418 -0.00006 0.00328 0.00000 0.00388 -0.00030 D37 3.13281 -0.00012 0.00606 0.00000 0.00695 3.13976 D38 0.70876 0.00042 -0.08973 0.00000 -0.09093 0.61783 D39 -1.34982 0.00025 -0.08835 0.00000 -0.08872 -1.43853 D40 3.09822 0.00001 -0.00317 0.00000 -0.00321 3.09501 D41 2.67933 -0.00025 -0.08706 0.00000 -0.08666 2.59267 D42 -2.60703 0.00035 -0.08922 0.00000 -0.09046 -2.69750 D43 1.61758 0.00018 -0.08784 0.00000 -0.08825 1.52933 D44 -0.21758 -0.00006 -0.00266 0.00000 -0.00274 -0.22031 D45 -0.63647 -0.00032 -0.08655 0.00000 -0.08619 -0.72266 D46 -3.06782 -0.00013 0.14365 0.00000 0.14326 -2.92456 D47 -0.37208 0.00021 0.03940 0.00000 0.03937 -0.33271 D48 -0.22043 0.00008 0.02434 0.00000 0.02411 -0.19632 D49 1.82290 -0.00011 -0.00030 0.00000 0.00001 1.82291 D50 -0.53081 0.00019 0.05643 0.00000 0.05614 -0.47467 D51 -1.31580 -0.00001 -0.00147 0.00000 -0.00162 -1.31742 D52 -0.35301 0.00022 0.03276 0.00000 0.03306 -0.31996 D53 -0.57246 0.00039 0.05445 0.00000 0.05409 -0.51837 D54 -0.42082 0.00026 0.03939 0.00000 0.03883 -0.38198 D55 1.62251 0.00008 0.01475 0.00000 0.01474 1.63725 D56 -0.73120 0.00038 0.07148 0.00000 0.07087 -0.66033 D57 -1.51619 0.00017 0.01358 0.00000 0.01310 -1.50309 D58 -0.55340 0.00040 0.04781 0.00000 0.04778 -0.50562 D59 -2.19631 0.00035 0.03977 0.00000 0.03937 -2.15694 D60 -2.04467 0.00022 0.02471 0.00000 0.02411 -2.02055 D61 -0.00134 0.00004 0.00007 0.00000 0.00002 -0.00132 D62 -2.35505 0.00034 0.05680 0.00000 0.05615 -2.29890 D63 -3.14004 0.00013 -0.00110 0.00000 -0.00162 3.14153 D64 -2.17725 0.00036 0.03313 0.00000 0.03306 -2.14419 D65 -0.78249 0.00053 0.06978 0.00000 0.06861 -0.71387 D66 -0.63084 0.00041 0.05472 0.00000 0.05335 -0.57749 D67 1.41249 0.00022 0.03008 0.00000 0.02926 1.44175 D68 -0.94122 0.00052 0.08681 0.00000 0.08539 -0.85583 D69 -1.72621 0.00031 0.02891 0.00000 0.02762 -1.69859 D70 -0.76342 0.00054 0.06314 0.00000 0.06230 -0.70112 D71 0.94700 0.00024 0.04037 0.00000 0.04032 0.98732 D72 1.09865 0.00011 0.02531 0.00000 0.02506 1.12371 D73 -3.14121 -0.00007 0.00067 0.00000 0.00096 -3.14025 D74 0.78827 0.00023 0.05740 0.00000 0.05709 0.84536 D75 0.00328 0.00002 -0.00050 0.00000 -0.00067 0.00261 D76 0.96607 0.00025 0.03373 0.00000 0.03401 1.00007 D77 -0.58903 0.00035 0.04834 0.00000 0.04822 -0.54081 D78 -0.43738 0.00022 0.03328 0.00000 0.03296 -0.40443 D79 1.60595 0.00004 0.00864 0.00000 0.00886 1.61481 D80 -0.74776 0.00034 0.06537 0.00000 0.06499 -0.68277 D81 -1.53275 0.00013 0.00747 0.00000 0.00722 -1.52553 D82 -0.56996 0.00036 0.04170 0.00000 0.04190 -0.52806 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.189783 0.001800 NO RMS Displacement 0.034665 0.001200 NO Predicted change in Energy=-2.202226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.033933 0.808686 0.180463 2 6 0 0.969177 1.603026 0.318312 3 6 0 0.894780 -1.341340 -0.292543 4 6 0 1.998163 -0.606012 -0.135711 5 1 0 3.050013 1.224419 0.308648 6 1 0 2.992468 -1.076005 -0.246211 7 6 0 -2.424065 0.394359 -0.240264 8 1 0 -2.610822 1.344040 0.279420 9 6 0 -2.752788 -0.782009 0.276479 10 1 0 -3.232623 -0.886570 1.258926 11 1 0 0.942439 -2.412289 -0.531197 12 1 0 1.068244 2.669807 0.559553 13 1 0 -2.565249 -1.730795 -0.244834 14 1 0 -1.945079 0.497961 -1.223961 15 1 0 -0.064724 1.247833 0.201532 16 1 0 -0.122741 -0.932558 -0.193784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335547 0.000000 3 C 2.478712 3.007985 0.000000 4 C 1.450040 2.478871 1.335199 0.000000 5 H 1.105298 2.115022 3.404347 2.157387 0.000000 6 H 2.157058 3.404350 2.114910 1.105326 2.367093 7 C 4.496934 3.645130 3.745680 4.535171 5.563796 8 H 4.676552 3.589565 4.452825 5.021731 5.662174 9 C 5.045020 4.420766 3.733817 4.772045 6.139975 10 H 5.636806 4.973727 4.432756 5.420779 6.695582 11 H 3.474550 4.104283 1.098252 2.129225 4.286356 12 H 2.130736 1.098195 4.104322 3.475505 2.465666 13 H 5.270893 4.891182 3.482205 4.701252 6.369521 14 H 4.231015 3.477450 3.509325 4.237003 5.275184 15 H 2.144214 1.099432 2.805098 2.793918 3.116666 16 H 2.797004 2.807795 1.101002 2.146681 3.869283 6 7 8 9 10 6 H 0.000000 7 C 5.612561 0.000000 8 H 6.126154 1.098564 0.000000 9 C 5.776470 1.326245 2.130786 0.000000 10 H 6.407268 2.131224 2.514297 1.098351 0.000000 11 H 2.463634 4.392637 5.233810 4.118841 4.792025 12 H 4.287540 4.244242 3.920671 5.157078 5.624447 13 H 5.596157 2.129843 3.119540 1.098696 1.849162 14 H 5.273778 1.099009 1.849113 2.131206 3.120805 15 H 3.866151 2.547566 2.549105 3.369209 3.963501 16 H 3.118951 2.656870 3.405491 2.675997 3.432761 11 12 13 14 15 11 H 0.000000 12 H 5.199352 0.000000 13 H 3.584733 5.763212 0.000000 14 H 4.157792 4.120431 2.512101 0.000000 15 H 3.866234 1.853053 3.914600 2.475898 0.000000 16 H 1.854201 3.868203 2.570143 2.535461 2.216697 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 -2.076041 -0.570426 0.088641 2 6 0 -1.115309 -1.498151 0.086185 3 6 0 -0.685665 1.473668 -0.091768 4 6 0 -1.869677 0.860791 -0.019289 5 1 0 -3.134624 -0.875751 0.177315 6 1 0 -2.799842 1.457592 -0.038463 7 6 0 2.397463 -0.635765 -0.365139 8 1 0 2.469405 -1.666948 0.006786 9 6 0 2.869045 0.403983 0.309737 10 1 0 3.362102 0.304836 1.286180 11 1 0 -0.603622 2.565972 -0.171144 12 1 0 -1.342469 -2.569168 0.171947 13 1 0 2.796210 1.434620 -0.063913 14 1 0 1.905359 -0.535594 -1.342698 15 1 0 -0.046359 -1.256078 -0.000397 16 1 0 0.274944 0.935912 -0.075820 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8993679 1.4967172 1.1819976 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9490427554 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739363610274E-01 A.U. after 12 cycles Convg = 0.2399D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.09D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.26D-03 Max=2.51D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.95D-04 Max=3.13D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.58D-05 Max=4.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.20D-06 Max=6.53D-05 LinEq1: Iter= 6 NonCon= 48 RMS=9.74D-07 Max=5.05D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.50D-08 Max=4.22D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-08 Max=6.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.45D-09 Max=8.33D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.32 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000559691 0.000042007 -0.000024954 2 6 0.000620125 -0.000238391 0.000005097 3 6 -0.000150357 0.000076698 -0.000036004 4 6 -0.000259632 0.000415168 0.000075726 5 1 -0.000044713 -0.000060593 0.000002492 6 1 -0.000051025 0.000039445 0.000018871 7 6 0.000040041 0.000156322 -0.000009688 8 1 0.000009469 -0.000056474 -0.000057705 9 6 0.000078062 -0.000112631 -0.000136272 10 1 0.000012484 0.000007967 -0.000056297 11 1 -0.000048833 0.000326007 0.000084375 12 1 0.000046673 -0.000370552 -0.000089669 13 1 -0.000060046 0.000034729 0.000111626 14 1 -0.000087544 -0.000044348 0.000148870 15 1 -0.000027847 0.000019587 -0.000025434 16 1 0.000482833 -0.000234940 -0.000011032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000620125 RMS 0.000189223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000584331 RMS 0.000086650 Search for a local minimum. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 0 1 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 1 1 0 -1 ITU= 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00002 0.00005 0.00008 0.00010 0.00013 Eigenvalues --- 0.00054 0.00075 0.00542 0.00623 0.00691 Eigenvalues --- 0.00909 0.00997 0.01078 0.01207 0.01302 Eigenvalues --- 0.02770 0.02829 0.03287 0.03413 0.04319 Eigenvalues --- 0.05013 0.05120 0.05443 0.05522 0.06162 Eigenvalues --- 0.06942 0.07531 0.08441 0.19472 0.19979 Eigenvalues --- 0.26362 0.27914 0.30669 0.32303 0.33544 Eigenvalues --- 0.33780 0.34582 0.35403 0.43211 0.48050 Eigenvalues --- 0.57321 0.74596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 RFO step: Lambda=-2.09894816D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96114 0.03886 Iteration 1 RMS(Cart)= 0.01847325 RMS(Int)= 0.00277896 Iteration 2 RMS(Cart)= 0.00168381 RMS(Int)= 0.00049613 Iteration 3 RMS(Cart)= 0.00000596 RMS(Int)= 0.00049608 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049608 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52382 -0.00058 0.00014 -0.00117 -0.00057 2.52325 R2 2.74018 -0.00051 0.00017 -0.00119 -0.00104 2.73913 R3 2.08871 -0.00006 0.00000 -0.00005 -0.00005 2.08866 R4 8.49797 -0.00018 -0.00025 0.00643 0.00569 8.50366 R5 7.99546 -0.00012 0.00039 0.03299 0.03299 8.02845 R6 6.88830 0.00007 -0.00046 0.01208 0.01147 6.89977 R7 6.78329 0.00011 0.00007 0.00091 0.00103 6.78433 R8 2.07529 -0.00027 0.00013 -0.00105 -0.00064 2.07465 R9 6.57143 0.00008 0.00167 0.03199 0.03364 6.60507 R10 2.07763 0.00005 -0.00002 0.00015 0.00198 2.07961 R11 2.52316 -0.00013 0.00019 -0.00053 -0.00050 2.52267 R12 7.05589 -0.00003 0.00086 0.00073 0.00149 7.05738 R13 8.37670 -0.00004 0.00292 0.00723 0.01008 8.38678 R14 2.07540 -0.00024 0.00007 -0.00091 -0.00068 2.07472 R15 6.58041 0.00009 -0.00125 0.00539 0.00421 6.58462 R16 2.08059 -0.00029 -0.00012 -0.00128 -0.00106 2.07953 R17 2.08876 -0.00006 0.00000 -0.00006 -0.00006 2.08871 R18 9.01786 -0.00013 -0.00019 -0.00072 -0.00112 9.01674 R19 8.88408 -0.00003 -0.00173 0.00551 0.00367 8.88775 R20 2.07599 -0.00008 0.00005 -0.00030 -0.00053 2.07546 R21 2.50624 -0.00004 -0.00005 0.00009 0.00049 2.50673 R22 8.02046 -0.00007 -0.00058 0.02013 0.01917 8.03963 R23 2.07683 -0.00018 0.00004 -0.00047 -0.00052 2.07631 R24 4.81420 0.00002 -0.00050 0.00556 0.00693 4.82113 R25 2.07558 -0.00003 0.00007 -0.00011 -0.00002 2.07557 R26 7.78348 -0.00010 0.00222 0.00493 0.00694 7.79042 R27 2.07623 -0.00007 0.00009 -0.00043 -0.00029 2.07594 R28 5.05690 0.00023 0.00040 -0.00415 -0.00360 5.05330 A1 2.19335 -0.00003 -0.00007 -0.00009 -0.00089 2.19246 A2 2.09118 0.00004 0.00000 0.00039 0.00178 2.09296 A3 1.99866 -0.00001 0.00006 -0.00030 -0.00090 1.99776 A4 1.43564 0.00000 -0.00002 -0.00429 -0.00429 1.43135 A5 1.40278 -0.00001 -0.00084 -0.01333 -0.01413 1.38866 A6 2.84668 0.00001 -0.00001 0.00919 0.00739 2.85407 A7 2.76697 0.00002 0.00087 0.03740 0.03781 2.80478 A8 2.42051 0.00009 0.00034 -0.00412 -0.00419 2.41632 A9 2.12764 -0.00012 0.00010 -0.00068 -0.00133 2.12631 A10 2.14911 0.00012 -0.00006 0.00037 0.00108 2.15019 A11 1.73395 0.00003 -0.00042 0.00257 0.00221 1.73616 A12 0.52854 -0.00005 -0.00005 -0.00113 -0.00120 0.52734 A13 0.27528 -0.00003 0.00030 0.00362 0.00678 0.28206 A14 2.07341 0.00003 0.00086 0.01763 0.01822 2.09162 A15 2.00644 0.00000 -0.00005 0.00031 0.00024 2.00668 A16 0.35437 -0.00003 -0.00044 -0.04770 -0.04711 0.30725 A17 2.30749 0.00000 -0.00123 -0.00501 -0.00624 2.30125 A18 2.12551 -0.00003 0.00015 0.00008 0.00019 2.12570 A19 2.15162 0.00006 -0.00008 0.00015 -0.00013 2.15149 A20 1.78903 0.00003 0.00136 0.01092 0.01220 1.80122 A21 0.40651 -0.00001 -0.00038 -0.00066 -0.00101 0.40550 A22 0.37638 -0.00001 -0.00134 -0.01886 -0.01991 0.35647 A23 1.50779 0.00003 0.00052 -0.00069 -0.00006 1.50773 A24 2.00606 -0.00003 -0.00006 -0.00023 -0.00006 2.00600 A25 0.49914 -0.00005 -0.00053 0.00025 -0.00014 0.49900 A26 2.19358 0.00004 0.00004 0.00009 -0.00013 2.19345 A27 1.99814 -0.00004 0.00002 -0.00013 0.00002 1.99815 A28 1.61252 0.00004 -0.00064 -0.00198 -0.00278 1.60974 A29 1.83633 0.00004 -0.00042 0.00041 -0.00033 1.83600 A30 2.09147 0.00000 -0.00007 0.00004 0.00011 2.09158 A31 2.66494 0.00000 0.00062 0.00369 0.00427 2.66921 A32 2.44828 0.00000 0.00035 -0.00028 0.00030 2.44857 A33 1.61543 -0.00004 0.00043 -0.00579 -0.00513 1.61031 A34 1.86605 0.00001 -0.00071 -0.00583 -0.00671 1.85934 A35 0.48914 -0.00010 0.00006 -0.00095 -0.00088 0.48826 A36 0.26463 -0.00006 -0.00005 -0.00075 0.00103 0.26566 A37 2.05459 -0.00006 -0.00128 -0.00421 -0.00555 2.04904 A38 2.14162 0.00001 -0.00005 0.00029 -0.00003 2.14160 A39 1.14535 0.00005 -0.00004 -0.00697 -0.00673 1.13861 A40 1.99986 -0.00002 -0.00001 0.00018 0.00044 2.00030 A41 1.35491 0.00002 0.00038 -0.00066 -0.00075 1.35417 A42 2.22190 -0.00008 -0.00192 -0.01281 -0.01485 2.20705 A43 2.14170 0.00001 0.00006 -0.00048 -0.00041 2.14128 A44 2.04782 -0.00005 -0.00123 0.01164 0.01075 2.05856 A45 1.32793 0.00001 0.00173 0.01832 0.02003 1.34796 A46 0.22707 -0.00004 0.00006 -0.00596 -0.00442 0.22265 A47 1.28701 0.00001 0.00082 -0.01061 -0.00950 1.27751 A48 1.40135 -0.00008 -0.00031 -0.00470 -0.00513 1.39622 A49 1.25231 -0.00006 -0.00003 -0.00199 -0.00210 1.25021 A50 2.11263 0.00000 0.00080 -0.00013 0.00068 2.11331 A51 0.46118 -0.00004 0.00008 -0.00006 0.00003 0.46122 A52 0.12979 0.00003 0.00036 -0.00321 -0.00267 0.12712 A53 2.14270 0.00004 0.00012 -0.00065 -0.00047 2.14223 A54 1.62313 -0.00011 -0.00090 -0.01028 -0.01142 1.61171 A55 2.13979 -0.00003 -0.00007 0.00116 0.00105 2.14085 A56 1.30552 -0.00005 0.00010 -0.00009 -0.00005 1.30548 A57 2.12899 0.00002 0.00216 0.01478 0.01698 2.14598 A58 2.00069 -0.00001 -0.00005 -0.00052 -0.00059 2.00011 A59 2.19100 0.00001 0.00101 -0.00473 -0.00360 2.18740 A60 0.94223 0.00008 -0.00117 -0.00074 -0.00162 0.94061 A61 0.35261 -0.00006 -0.00047 -0.00233 -0.00255 0.35005 A62 1.26639 0.00002 -0.00107 0.00505 0.00391 1.27030 D1 0.06166 -0.00002 -0.00084 0.06463 0.06372 0.12537 D2 3.14140 -0.00001 -0.00002 0.00143 0.00153 -3.14026 D3 0.00010 0.00000 0.00002 0.00044 0.00054 0.00064 D4 -3.08147 -0.00003 -0.00092 0.06271 0.06076 -3.02071 D5 -0.00173 -0.00002 -0.00010 -0.00048 -0.00143 -0.00316 D6 3.14015 -0.00001 -0.00006 -0.00148 -0.00241 3.13774 D7 -0.04246 0.00000 -0.00141 -0.06189 -0.06331 -0.10577 D8 3.10060 0.00000 -0.00130 -0.05971 -0.06100 3.03960 D9 -0.12825 -0.00002 -0.00120 -0.05034 -0.05156 -0.17981 D10 -0.06631 -0.00002 -0.00211 -0.05947 -0.06164 -0.12795 D11 3.10060 0.00001 -0.00134 -0.06006 -0.06050 3.04010 D12 -0.03953 0.00001 -0.00123 -0.05788 -0.05819 -0.09772 D13 3.01481 -0.00001 -0.00113 -0.04851 -0.04874 2.96606 D14 3.07675 -0.00001 -0.00204 -0.05764 -0.05883 3.01792 D15 -0.07868 0.00000 -0.00101 -0.02052 -0.02144 -0.10013 D16 3.06437 0.00000 -0.00090 -0.01834 -0.01913 3.04524 D17 -0.16448 -0.00001 -0.00080 -0.00896 -0.00968 -0.17416 D18 -0.10254 -0.00002 -0.00171 -0.01810 -0.01977 -0.12231 D19 -0.32440 0.00002 -0.00090 -0.01977 -0.02041 -0.34481 D20 2.81866 0.00002 -0.00078 -0.01759 -0.01809 2.80056 D21 -0.41019 0.00000 -0.00069 -0.00822 -0.00865 -0.41884 D22 -0.34825 0.00000 -0.00160 -0.01735 -0.01874 -0.36698 D23 2.85093 0.00006 0.00366 0.03714 0.04061 2.89154 D24 0.66274 0.00006 0.00373 0.04074 0.04445 0.70718 D25 3.12310 0.00000 0.00019 0.02171 0.02198 -3.13811 D26 3.02651 0.00000 0.00124 0.13102 0.13200 -3.12467 D27 -0.40890 0.00004 0.00471 0.15809 0.16324 -0.24566 D28 -2.59710 0.00004 0.00479 0.16170 0.16708 -2.43002 D29 -0.13673 -0.00003 0.00124 0.14266 0.14461 0.00788 D30 -0.23333 -0.00003 0.00229 0.25198 0.25464 0.02131 D31 -2.01163 -0.00005 -0.00245 0.01360 0.01129 -2.00035 D32 -0.43609 -0.00002 0.00130 0.02451 0.02582 -0.41028 D33 2.70397 -0.00002 0.00118 0.02223 0.02339 2.72735 D34 -3.14032 0.00000 -0.00001 0.00132 0.00126 -3.13907 D35 -0.00026 0.00000 -0.00013 -0.00096 -0.00117 -0.00144 D36 -0.00030 0.00002 -0.00015 0.00008 0.00025 -0.00005 D37 3.13976 0.00002 -0.00027 -0.00221 -0.00218 3.13758 D38 0.61783 0.00006 0.00353 0.03894 0.04251 0.66034 D39 -1.43853 0.00004 0.00345 0.04070 0.04416 -1.39437 D40 3.09501 -0.00001 0.00012 0.00706 0.00713 3.10214 D41 2.59267 0.00005 0.00337 0.06675 0.07032 2.66299 D42 -2.69750 0.00003 0.00352 0.05649 0.06013 -2.63737 D43 1.52933 0.00001 0.00343 0.05825 0.06178 1.59111 D44 -0.22031 -0.00004 0.00011 0.02460 0.02475 -0.19557 D45 -0.72266 0.00001 0.00335 0.08430 0.08794 -0.63472 D46 -2.92456 -0.00008 -0.00557 -0.03548 -0.04122 -2.96578 D47 -0.33271 0.00001 -0.00153 -0.01376 -0.01512 -0.34783 D48 -0.19632 0.00001 -0.00094 -0.01033 -0.01111 -0.20743 D49 1.82291 -0.00003 0.00000 -0.01155 -0.01143 1.81148 D50 -0.47467 0.00001 -0.00218 -0.02177 -0.02372 -0.49839 D51 -1.31742 -0.00002 0.00006 -0.01191 -0.01171 -1.32914 D52 -0.31996 -0.00001 -0.00128 -0.00579 -0.00707 -0.32703 D53 -0.51837 0.00005 -0.00210 -0.01160 -0.01365 -0.53202 D54 -0.38198 0.00006 -0.00151 -0.00816 -0.00963 -0.39161 D55 1.63725 0.00002 -0.00057 -0.00939 -0.00996 1.62729 D56 -0.66033 0.00006 -0.00275 -0.01961 -0.02224 -0.68257 D57 -1.50309 0.00002 -0.00051 -0.00975 -0.01024 -1.51332 D58 -0.50562 0.00003 -0.00186 -0.00363 -0.00560 -0.51121 D59 -2.15694 0.00005 -0.00153 -0.00215 -0.00360 -2.16055 D60 -2.02055 0.00005 -0.00094 0.00128 0.00041 -2.02014 D61 -0.00132 0.00001 0.00000 0.00006 0.00009 -0.00123 D62 -2.29890 0.00005 -0.00218 -0.01016 -0.01220 -2.31110 D63 3.14153 0.00002 0.00006 -0.00030 -0.00019 3.14134 D64 -2.14419 0.00003 -0.00128 0.00582 0.00445 -2.13974 D65 -0.71387 0.00008 -0.00267 -0.01855 -0.02090 -0.73478 D66 -0.57749 0.00009 -0.00207 -0.01511 -0.01688 -0.59437 D67 1.44175 0.00005 -0.00114 -0.01633 -0.01721 1.42454 D68 -0.85583 0.00008 -0.00332 -0.02656 -0.02950 -0.88533 D69 -1.69859 0.00005 -0.00107 -0.01670 -0.01749 -1.71608 D70 -0.70112 0.00006 -0.00242 -0.01058 -0.01285 -0.71397 D71 0.98732 0.00003 -0.00157 -0.00174 -0.00321 0.98411 D72 1.12371 0.00004 -0.00097 0.00170 0.00081 1.12452 D73 -3.14025 0.00000 -0.00004 0.00047 0.00049 -3.13976 D74 0.84536 0.00004 -0.00222 -0.00975 -0.01180 0.83356 D75 0.00261 0.00000 0.00003 0.00011 0.00021 0.00281 D76 1.00007 0.00001 -0.00132 0.00623 0.00485 1.00492 D77 -0.54081 0.00005 -0.00187 0.00491 0.00258 -0.53823 D78 -0.40443 0.00005 -0.00128 0.00834 0.00660 -0.39782 D79 1.61481 0.00001 -0.00034 0.00712 0.00628 1.62108 D80 -0.68277 0.00005 -0.00253 -0.00310 -0.00601 -0.68878 D81 -1.52553 0.00002 -0.00028 0.00676 0.00600 -1.51953 D82 -0.52806 0.00003 -0.00163 0.01288 0.01064 -0.51742 Item Value Threshold Converged? Maximum Force 0.000584 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.137679 0.001800 NO RMS Displacement 0.019357 0.001200 NO Predicted change in Energy=-5.326248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032952 0.804675 0.202352 2 6 0 0.970761 1.606527 0.310348 3 6 0 0.893805 -1.337473 -0.301169 4 6 0 1.996916 -0.601809 -0.146246 5 1 0 3.047095 1.205984 0.381504 6 1 0 2.990890 -1.065568 -0.282702 7 6 0 -2.424765 0.385966 -0.248133 8 1 0 -2.609384 1.345255 0.253770 9 6 0 -2.750927 -0.780442 0.292903 10 1 0 -3.226372 -0.865494 1.279349 11 1 0 0.940904 -2.402270 -0.564530 12 1 0 1.070395 2.666618 0.577882 13 1 0 -2.566147 -1.739545 -0.209861 14 1 0 -1.950694 0.470099 -1.235756 15 1 0 -0.061583 1.265207 0.140573 16 1 0 -0.122719 -0.935174 -0.175455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335246 0.000000 3 C 2.477900 3.007825 0.000000 4 C 1.449488 2.477543 1.334937 0.000000 5 H 1.105274 2.115813 3.401746 2.156272 0.000000 6 H 2.156555 3.401871 2.114719 1.105295 2.367335 7 C 4.499944 3.651200 3.739780 4.531814 5.568673 8 H 4.673988 3.590112 4.447170 5.016878 5.659635 9 C 5.040466 4.421412 3.734605 4.771454 6.129502 10 H 5.622266 4.966465 4.438091 5.420755 6.667348 11 H 3.473496 4.103262 1.097893 2.128799 4.283750 12 H 2.129406 1.097859 4.103250 3.473530 2.465636 13 H 5.272067 4.896584 3.484432 4.703194 6.366658 14 H 4.248474 3.495254 3.497419 4.233159 5.304239 15 H 2.145457 1.100481 2.807462 2.793820 3.118563 16 H 2.795842 2.809261 1.100441 2.145889 3.865551 6 7 8 9 10 6 H 0.000000 7 C 5.606912 0.000000 8 H 6.120698 1.098284 0.000000 9 C 5.777636 1.326503 2.130764 0.000000 10 H 6.413608 2.131180 2.513941 1.098343 0.000000 11 H 2.463461 4.382019 5.226672 4.122515 4.809132 12 H 4.284637 4.254388 3.923242 5.154216 5.606253 13 H 5.598232 2.130552 3.119747 1.098542 1.848678 14 H 5.261733 1.098735 1.848907 2.130968 3.120403 15 H 3.863841 2.551232 2.551570 3.382374 3.981530 16 H 3.118183 2.655204 3.401190 2.674094 3.428406 11 12 13 14 15 11 H 0.000000 12 H 5.197643 0.000000 13 H 3.586697 5.767083 0.000000 14 H 4.130664 4.152223 2.512722 0.000000 15 H 3.866851 1.853798 3.927363 2.468849 0.000000 16 H 1.853387 3.868326 2.572651 2.537818 2.223800 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 -2.075032 -0.568196 0.108728 2 6 0 -1.118761 -1.499353 0.071652 3 6 0 -0.683897 1.472199 -0.095032 4 6 0 -1.868241 0.860060 -0.026688 5 1 0 -3.129967 -0.866669 0.248925 6 1 0 -2.798400 1.455565 -0.069775 7 6 0 2.398422 -0.627025 -0.375254 8 1 0 2.466124 -1.666272 -0.026529 9 6 0 2.867491 0.396385 0.326328 10 1 0 3.353977 0.273571 1.303368 11 1 0 -0.601159 2.562367 -0.195319 12 1 0 -1.346528 -2.567836 0.180097 13 1 0 2.799604 1.435598 -0.023272 14 1 0 1.913407 -0.503298 -1.353350 15 1 0 -0.053080 -1.263348 -0.068646 16 1 0 0.276134 0.935899 -0.053900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8980764 1.4957687 1.1833612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9527768799 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739319390259E-01 A.U. after 11 cycles Convg = 0.6151D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.26D-03 Max=2.48D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.97D-04 Max=3.14D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.59D-05 Max=4.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.26D-06 Max=6.51D-05 LinEq1: Iter= 6 NonCon= 47 RMS=9.85D-07 Max=4.86D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.82D-08 Max=4.23D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=6.27D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000375398 0.000113422 -0.000085493 2 6 -0.000133337 -0.000159209 -0.000046322 3 6 -0.000165770 -0.000070166 -0.000047431 4 6 0.000063167 -0.000020257 0.000015338 5 1 -0.000091635 0.000092417 0.000056128 6 1 0.000001059 0.000001861 0.000003766 7 6 -0.000090940 -0.000392665 0.000134081 8 1 -0.000007948 0.000091290 0.000025774 9 6 0.000085100 0.000262534 -0.000140476 10 1 0.000011431 0.000016715 -0.000020148 11 1 -0.000023386 0.000062615 0.000019516 12 1 -0.000069292 -0.000103705 -0.000030670 13 1 -0.000001898 0.000023791 0.000007790 14 1 0.000008788 -0.000001943 -0.000010630 15 1 0.000687798 0.000145029 0.000115768 16 1 0.000102260 -0.000061730 0.000003007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000687798 RMS 0.000151102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000355510 RMS 0.000055484 Search for a local minimum. Step number 39 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -4.42D-06 DEPred=-5.33D-06 R= 8.30D-01 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 3.1343D-01 1.4740D+00 Trust test= 8.30D-01 RLast= 4.91D-01 DXMaxT set to 3.13D-01 ITU= 1 0 -1 0 1 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 1 1 0 ITU= -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00001 0.00005 0.00006 0.00010 0.00014 Eigenvalues --- 0.00054 0.00078 0.00531 0.00631 0.00690 Eigenvalues --- 0.00904 0.01000 0.01080 0.01196 0.01307 Eigenvalues --- 0.02796 0.02850 0.03304 0.03426 0.04398 Eigenvalues --- 0.05051 0.05123 0.05439 0.05713 0.06220 Eigenvalues --- 0.07045 0.07622 0.08449 0.19660 0.19893 Eigenvalues --- 0.26346 0.27839 0.30673 0.32419 0.33585 Eigenvalues --- 0.33812 0.34583 0.35412 0.43482 0.47932 Eigenvalues --- 0.57788 0.74106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 RFO step: Lambda=-1.07729995D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87193 0.05696 0.07110 Iteration 1 RMS(Cart)= 0.00505668 RMS(Int)= 0.00006240 Iteration 2 RMS(Cart)= 0.00002457 RMS(Int)= 0.00005544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52325 -0.00026 0.00033 -0.00080 -0.00056 2.52268 R2 2.73913 0.00006 0.00044 -0.00036 0.00004 2.73918 R3 2.08866 -0.00004 0.00001 -0.00003 -0.00002 2.08864 R4 8.50366 -0.00011 -0.00119 -0.00229 -0.00340 8.50026 R5 8.02845 -0.00009 -0.00351 -0.00575 -0.00923 8.01922 R6 6.89977 0.00000 -0.00231 0.00054 -0.00173 6.89804 R7 6.78433 -0.00001 -0.00001 0.00190 0.00188 6.78621 R8 2.07465 -0.00007 0.00032 -0.00061 -0.00032 2.07433 R9 6.60507 0.00002 -0.00125 0.00181 0.00057 6.60564 R10 2.07961 -0.00036 -0.00028 -0.00154 -0.00200 2.07761 R11 2.52267 0.00005 0.00041 -0.00028 0.00010 2.52276 R12 7.05738 -0.00003 0.00139 0.00324 0.00464 7.06202 R13 8.38678 -0.00002 0.00406 0.01277 0.01683 8.40361 R14 2.07472 -0.00005 0.00021 -0.00040 -0.00020 2.07452 R15 6.58462 -0.00002 -0.00283 -0.00183 -0.00469 6.57993 R16 2.07953 -0.00007 -0.00008 -0.00025 -0.00035 2.07918 R17 2.08871 0.00000 0.00001 -0.00003 -0.00002 2.08868 R18 9.01674 -0.00003 -0.00020 0.00134 0.00117 9.01792 R19 8.88775 0.00000 -0.00363 -0.00283 -0.00645 8.88130 R20 2.07546 0.00007 0.00017 0.00011 0.00029 2.07575 R21 2.50673 -0.00029 -0.00016 -0.00029 -0.00047 2.50626 R22 8.03963 -0.00008 -0.00352 0.00142 -0.00208 8.03755 R23 2.07631 0.00001 0.00014 -0.00005 0.00010 2.07640 R24 4.82113 0.00035 -0.00181 0.00217 0.00019 4.82132 R25 2.07557 -0.00001 0.00012 -0.00015 -0.00003 2.07554 R26 7.79042 -0.00003 0.00317 0.00575 0.00892 7.79935 R27 2.07594 -0.00001 0.00021 -0.00024 -0.00005 2.07590 R28 5.05330 0.00004 0.00118 0.00189 0.00306 5.05637 A1 2.19246 0.00001 -0.00001 0.00048 0.00053 2.19299 A2 2.09296 -0.00008 -0.00022 -0.00092 -0.00126 2.09170 A3 1.99776 0.00007 0.00023 0.00044 0.00073 1.99849 A4 1.43135 0.00002 0.00052 -0.00060 -0.00007 1.43128 A5 1.38866 0.00001 0.00026 -0.00331 -0.00304 1.38562 A6 2.85407 -0.00009 -0.00097 0.00015 -0.00066 2.85341 A7 2.80478 -0.00006 -0.00325 0.00406 0.00086 2.80565 A8 2.41632 0.00005 0.00115 -0.00030 0.00098 2.41729 A9 2.12631 -0.00002 0.00036 0.00047 0.00089 2.12721 A10 2.15019 -0.00002 -0.00024 -0.00066 -0.00106 2.14913 A11 1.73616 -0.00003 -0.00104 -0.00003 -0.00110 1.73506 A12 0.52734 0.00001 0.00007 -0.00019 -0.00012 0.52722 A13 0.28206 0.00006 -0.00032 -0.00011 -0.00079 0.28127 A14 2.09162 -0.00002 -0.00075 0.00423 0.00347 2.09509 A15 2.00668 0.00004 -0.00012 0.00019 0.00016 2.00685 A16 0.30725 -0.00001 0.00522 -0.00164 0.00351 0.31076 A17 2.30125 -0.00003 -0.00145 -0.00209 -0.00352 2.29773 A18 2.12570 0.00002 0.00024 -0.00010 0.00012 2.12582 A19 2.15149 -0.00003 -0.00013 0.00012 -0.00001 2.15148 A20 1.80122 0.00001 0.00093 0.00364 0.00457 1.80579 A21 0.40550 0.00000 -0.00056 -0.00151 -0.00207 0.40343 A22 0.35647 0.00001 0.00011 -0.00516 -0.00509 0.35138 A23 1.50773 0.00001 0.00097 0.00088 0.00183 1.50955 A24 2.00600 0.00000 -0.00011 -0.00001 -0.00011 2.00588 A25 0.49900 -0.00001 -0.00094 -0.00082 -0.00177 0.49723 A26 2.19345 -0.00004 0.00010 -0.00015 -0.00003 2.19341 A27 1.99815 0.00004 0.00004 -0.00009 -0.00005 1.99810 A28 1.60974 -0.00006 -0.00081 -0.00133 -0.00212 1.60762 A29 1.83600 -0.00006 -0.00073 -0.00070 -0.00139 1.83460 A30 2.09158 0.00000 -0.00014 0.00023 0.00009 2.09167 A31 2.66921 0.00002 0.00059 0.00168 0.00227 2.67149 A32 2.44857 0.00002 0.00061 0.00075 0.00135 2.44993 A33 1.61031 -0.00004 0.00143 0.00149 0.00293 1.61323 A34 1.85934 0.00005 -0.00043 0.00005 -0.00038 1.85896 A35 0.48826 -0.00003 0.00023 -0.00001 0.00021 0.48847 A36 0.26566 -0.00006 -0.00022 0.00047 0.00001 0.26568 A37 2.04904 0.00002 -0.00164 -0.00136 -0.00298 2.04606 A38 2.14160 0.00000 -0.00008 0.00037 0.00033 2.14192 A39 1.13861 -0.00001 0.00078 0.00007 0.00082 1.13943 A40 2.00030 0.00000 -0.00008 -0.00025 -0.00036 1.99995 A41 1.35417 0.00002 0.00079 0.00060 0.00139 1.35556 A42 2.20705 0.00001 -0.00162 -0.00358 -0.00516 2.20189 A43 2.14128 0.00000 0.00016 -0.00013 0.00003 2.14131 A44 2.05856 0.00000 -0.00362 -0.00056 -0.00420 2.05437 A45 1.34796 0.00001 0.00060 0.00308 0.00366 1.35162 A46 0.22265 0.00002 0.00068 -0.00044 0.00016 0.22280 A47 1.27751 0.00001 0.00271 -0.00011 0.00258 1.28009 A48 1.39622 0.00000 0.00008 -0.00285 -0.00273 1.39349 A49 1.25021 -0.00001 0.00022 -0.00205 -0.00182 1.24839 A50 2.11331 0.00000 0.00138 0.00505 0.00644 2.11975 A51 0.46122 0.00001 0.00014 -0.00013 0.00001 0.46123 A52 0.12712 0.00002 0.00100 0.00010 0.00108 0.12821 A53 2.14223 0.00000 0.00028 -0.00033 -0.00007 2.14217 A54 1.61171 0.00000 -0.00019 -0.00450 -0.00464 1.60707 A55 2.14085 0.00000 -0.00026 0.00031 0.00006 2.14090 A56 1.30548 0.00000 0.00020 -0.00153 -0.00128 1.30419 A57 2.14598 0.00001 0.00177 0.00906 0.01082 2.15680 A58 2.00011 0.00000 -0.00002 0.00002 0.00001 2.00012 A59 2.18740 0.00001 0.00231 0.00481 0.00711 2.19451 A60 0.94061 0.00001 -0.00193 -0.00297 -0.00494 0.93568 A61 0.35005 -0.00001 -0.00053 -0.00112 -0.00166 0.34840 A62 1.27030 0.00000 -0.00245 -0.00214 -0.00461 1.26569 D1 0.12537 0.00001 -0.00970 -0.00177 -0.01142 0.11395 D2 -3.14026 0.00000 -0.00024 0.00015 -0.00011 -3.14037 D3 0.00064 0.00002 -0.00004 0.00008 0.00004 0.00067 D4 -3.02071 0.00001 -0.00946 -0.00111 -0.01042 -3.03113 D5 -0.00316 0.00000 0.00000 0.00080 0.00089 -0.00226 D6 3.13774 0.00002 0.00020 0.00073 0.00104 3.13878 D7 -0.10577 0.00002 0.00552 -0.00601 -0.00047 -0.10624 D8 3.03960 0.00001 0.00543 -0.00596 -0.00049 3.03910 D9 -0.17981 0.00001 0.00440 -0.00409 0.00033 -0.17947 D10 -0.12795 0.00001 0.00402 -0.00706 -0.00300 -0.13095 D11 3.04010 0.00002 0.00529 -0.00662 -0.00142 3.03868 D12 -0.09772 0.00002 0.00521 -0.00658 -0.00145 -0.09917 D13 2.96606 0.00002 0.00417 -0.00471 -0.00062 2.96544 D14 3.01792 0.00001 0.00380 -0.00767 -0.00395 3.01397 D15 -0.10013 0.00002 0.00090 -0.00412 -0.00323 -0.10336 D16 3.04524 0.00002 0.00081 -0.00407 -0.00326 3.04198 D17 -0.17416 0.00002 -0.00022 -0.00221 -0.00243 -0.17659 D18 -0.12231 0.00002 -0.00060 -0.00517 -0.00576 -0.12807 D19 -0.34481 0.00002 0.00097 -0.00373 -0.00278 -0.34759 D20 2.80056 0.00002 0.00088 -0.00369 -0.00281 2.79776 D21 -0.41884 0.00002 -0.00015 -0.00182 -0.00198 -0.42082 D22 -0.36698 0.00002 -0.00053 -0.00478 -0.00531 -0.37229 D23 2.89154 0.00001 0.00150 0.01200 0.01351 2.90505 D24 0.70718 0.00002 0.00114 0.01100 0.01211 0.71930 D25 -3.13811 0.00000 -0.00246 0.00102 -0.00146 -3.13956 D26 -3.12467 -0.00002 -0.01464 0.00579 -0.00877 -3.13345 D27 -0.24566 0.00002 -0.01228 0.02003 0.00770 -0.23796 D28 -2.43002 0.00003 -0.01264 0.01904 0.00630 -2.42372 D29 0.00788 0.00001 -0.01624 0.00906 -0.00727 0.00061 D30 0.02131 -0.00001 -0.02843 0.01383 -0.01459 0.00673 D31 -2.00035 -0.00003 -0.00593 -0.00775 -0.01371 -2.01406 D32 -0.41028 0.00001 -0.00093 0.00624 0.00532 -0.40496 D33 2.72735 0.00001 -0.00083 0.00619 0.00535 2.73270 D34 -3.13907 0.00000 -0.00017 0.00016 -0.00001 -3.13907 D35 -0.00144 0.00001 -0.00008 0.00011 0.00002 -0.00141 D36 -0.00005 0.00001 -0.00031 -0.00006 -0.00037 -0.00042 D37 3.13758 0.00001 -0.00022 -0.00011 -0.00035 3.13724 D38 0.66034 0.00000 0.00102 0.01009 0.01108 0.67141 D39 -1.39437 0.00001 0.00065 0.01181 0.01245 -1.38192 D40 3.10214 -0.00001 -0.00068 0.00115 0.00047 3.10261 D41 2.66299 0.00002 -0.00284 0.01422 0.01135 2.67434 D42 -2.63737 0.00000 -0.00127 0.01333 0.01205 -2.62532 D43 1.59111 0.00001 -0.00164 0.01506 0.01342 1.60453 D44 -0.19557 -0.00001 -0.00297 0.00439 0.00144 -0.19412 D45 -0.63472 0.00002 -0.00513 0.01747 0.01232 -0.62239 D46 -2.96578 -0.00001 -0.00491 -0.01551 -0.02044 -2.98622 D47 -0.34783 -0.00002 -0.00086 -0.00401 -0.00487 -0.35271 D48 -0.20743 -0.00001 -0.00029 -0.00278 -0.00307 -0.21050 D49 1.81148 -0.00002 0.00146 0.00212 0.00360 1.81507 D50 -0.49839 -0.00002 -0.00095 -0.00582 -0.00678 -0.50517 D51 -1.32914 -0.00002 0.00162 0.00195 0.00357 -1.32557 D52 -0.32703 -0.00003 -0.00144 -0.00269 -0.00412 -0.33115 D53 -0.53202 0.00000 -0.00210 -0.00596 -0.00808 -0.54010 D54 -0.39161 0.00001 -0.00153 -0.00473 -0.00628 -0.39789 D55 1.62729 0.00000 0.00023 0.00017 0.00039 1.62768 D56 -0.68257 0.00000 -0.00219 -0.00777 -0.00999 -0.69256 D57 -1.51332 -0.00001 0.00038 0.00000 0.00036 -1.51296 D58 -0.51121 -0.00001 -0.00268 -0.00464 -0.00732 -0.51854 D59 -2.16055 -0.00001 -0.00234 -0.00612 -0.00848 -2.16902 D60 -2.02014 0.00000 -0.00177 -0.00489 -0.00668 -2.02682 D61 -0.00123 0.00000 -0.00001 0.00001 -0.00001 -0.00124 D62 -2.31110 0.00000 -0.00243 -0.00793 -0.01039 -2.32148 D63 3.14134 -0.00001 0.00014 -0.00016 -0.00004 3.14130 D64 -2.13974 -0.00001 -0.00292 -0.00480 -0.00772 -2.14746 D65 -0.73478 -0.00001 -0.00220 -0.00772 -0.00995 -0.74473 D66 -0.59437 0.00000 -0.00163 -0.00648 -0.00815 -0.60252 D67 1.42454 0.00000 0.00012 -0.00159 -0.00148 1.42305 D68 -0.88533 0.00000 -0.00229 -0.00953 -0.01186 -0.89719 D69 -1.71608 -0.00001 0.00028 -0.00176 -0.00151 -1.71759 D70 -0.71397 -0.00001 -0.00278 -0.00640 -0.00920 -0.72317 D71 0.98411 0.00002 -0.00246 -0.00606 -0.00852 0.97559 D72 1.12452 0.00003 -0.00189 -0.00482 -0.00672 1.11780 D73 -3.13976 0.00002 -0.00013 0.00007 -0.00005 -3.13981 D74 0.83356 0.00002 -0.00255 -0.00787 -0.01043 0.82313 D75 0.00281 0.00002 0.00002 -0.00010 -0.00008 0.00273 D76 1.00492 0.00001 -0.00304 -0.00474 -0.00777 0.99715 D77 -0.53823 0.00001 -0.00376 -0.00550 -0.00928 -0.54751 D78 -0.39782 0.00002 -0.00319 -0.00427 -0.00748 -0.40530 D79 1.62108 0.00002 -0.00143 0.00063 -0.00081 1.62027 D80 -0.68878 0.00002 -0.00385 -0.00731 -0.01119 -0.69997 D81 -1.51953 0.00001 -0.00128 0.00046 -0.00084 -1.52037 D82 -0.51742 0.00001 -0.00434 -0.00418 -0.00852 -0.52595 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.028329 0.001800 NO RMS Displacement 0.005065 0.001200 NO Predicted change in Energy=-1.699938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031730 0.804277 0.203462 2 6 0 0.969352 1.604725 0.316241 3 6 0 0.894451 -1.337675 -0.305316 4 6 0 1.996923 -0.601021 -0.150103 5 1 0 3.045253 1.206753 0.383434 6 1 0 2.991268 -1.062823 -0.290343 7 6 0 -2.423449 0.384246 -0.252877 8 1 0 -2.611748 1.348292 0.238779 9 6 0 -2.750859 -0.777216 0.297362 10 1 0 -3.231257 -0.853507 1.282106 11 1 0 0.942306 -2.401358 -0.572568 12 1 0 1.067653 2.663837 0.587429 13 1 0 -2.562337 -1.740783 -0.195323 14 1 0 -1.944342 0.459714 -1.238824 15 1 0 -0.061652 1.262467 0.147051 16 1 0 -0.122166 -0.937373 -0.175682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334947 0.000000 3 C 2.477947 3.008266 0.000000 4 C 1.449512 2.477640 1.334989 0.000000 5 H 1.105262 2.114772 3.402123 2.156781 0.000000 6 H 2.156530 3.401750 2.114807 1.105283 2.368093 7 C 4.498144 3.650283 3.738479 4.530012 5.566696 8 H 4.675370 3.591105 4.450156 5.019054 5.660619 9 C 5.038164 4.417462 3.737060 4.772075 6.126863 10 H 5.622344 4.961947 4.446998 5.426678 6.666847 11 H 3.473494 4.103586 1.097786 2.128827 4.284248 12 H 2.129516 1.097690 4.103547 3.473730 2.464875 13 H 5.267050 4.891519 3.481950 4.699783 6.361446 14 H 4.243591 3.495553 3.487232 4.224221 5.299608 15 H 2.143681 1.099425 2.807046 2.792601 3.116382 16 H 2.795776 2.809922 1.100253 2.145769 3.865543 6 7 8 9 10 6 H 0.000000 7 C 5.604871 0.000000 8 H 6.122682 1.098438 0.000000 9 C 5.779186 1.326255 2.130861 0.000000 10 H 6.421543 2.130905 2.514009 1.098327 0.000000 11 H 2.463650 4.380651 5.229671 4.127237 4.822270 12 H 4.284714 4.253286 3.923035 5.148399 5.597759 13 H 5.595640 2.130341 3.119819 1.098518 1.848650 14 H 5.251474 1.098786 1.848868 2.130805 3.120222 15 H 3.862461 2.551334 2.553188 3.378570 3.976442 16 H 3.118069 2.654909 3.405005 2.675714 3.434912 11 12 13 14 15 11 H 0.000000 12 H 5.197837 0.000000 13 H 3.586251 5.761094 0.000000 14 H 4.118539 4.155174 2.512568 0.000000 15 H 3.866445 1.852862 3.923029 2.471757 0.000000 16 H 1.853071 3.868685 2.569103 2.530305 2.224211 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 -2.073385 -0.570000 0.108805 2 6 0 -1.116051 -1.499716 0.073826 3 6 0 -0.685712 1.472841 -0.094626 4 6 0 -1.869072 0.858537 -0.027657 5 1 0 -3.127591 -0.871001 0.248988 6 1 0 -2.800307 1.452175 -0.072891 7 6 0 2.397629 -0.621622 -0.381780 8 1 0 2.469200 -1.665334 -0.046955 9 6 0 2.866757 0.393725 0.330921 10 1 0 3.357376 0.259577 1.304379 11 1 0 -0.604711 2.562947 -0.195831 12 1 0 -1.341539 -2.568433 0.183012 13 1 0 2.794901 1.437153 -0.004988 14 1 0 1.908385 -0.486634 -1.356331 15 1 0 -0.051788 -1.261529 -0.065268 16 1 0 0.275080 0.938486 -0.051038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8973132 1.4961831 1.1841967 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9637160819 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739302189749E-01 A.U. after 10 cycles Convg = 0.3960D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.26D-03 Max=2.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.94D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.55D-05 Max=4.45D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.23D-06 Max=6.37D-05 LinEq1: Iter= 6 NonCon= 47 RMS=9.82D-07 Max=4.85D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.82D-08 Max=4.20D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.18D-08 Max=6.39D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.73D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000071907 -0.000010632 0.000009279 2 6 -0.000014867 0.000032019 0.000011410 3 6 -0.000011996 -0.000008116 -0.000004262 4 6 0.000020906 0.000004088 -0.000001996 5 1 0.000011200 -0.000009142 -0.000005302 6 1 0.000001218 -0.000001298 -0.000001373 7 6 0.000004595 0.000009778 -0.000016163 8 1 0.000000052 -0.000005892 -0.000000705 9 6 -0.000006495 0.000003510 0.000010918 10 1 -0.000000394 -0.000000816 0.000001153 11 1 -0.000000713 -0.000008067 -0.000003325 12 1 0.000000498 0.000005855 0.000004008 13 1 0.000001435 -0.000003087 0.000001279 14 1 -0.000001431 -0.000001210 0.000001867 15 1 -0.000070551 -0.000005132 -0.000010092 16 1 -0.000005364 -0.000001858 0.000003306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071907 RMS 0.000016807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000051143 RMS 0.000006730 Search for a local minimum. Step number 40 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.72D-06 DEPred=-1.70D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.2713D-01 2.2171D-01 Trust test= 1.01D+00 RLast= 7.39D-02 DXMaxT set to 3.13D-01 ITU= 1 1 0 -1 0 1 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 1 1 ITU= 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00001 0.00003 0.00005 0.00010 0.00014 Eigenvalues --- 0.00053 0.00078 0.00530 0.00629 0.00690 Eigenvalues --- 0.00906 0.01000 0.01074 0.01195 0.01303 Eigenvalues --- 0.02789 0.02857 0.03304 0.03424 0.04391 Eigenvalues --- 0.05057 0.05104 0.05440 0.05681 0.06220 Eigenvalues --- 0.07049 0.07614 0.08448 0.19684 0.19985 Eigenvalues --- 0.26285 0.27835 0.30664 0.32409 0.33585 Eigenvalues --- 0.33802 0.34580 0.35414 0.43542 0.47860 Eigenvalues --- 0.57793 0.74045 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 RFO step: Lambda=-2.58011113D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98877 0.10188 -0.15052 0.05987 Iteration 1 RMS(Cart)= 0.00571146 RMS(Int)= 0.00007250 Iteration 2 RMS(Cart)= 0.00003053 RMS(Int)= 0.00006423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006423 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52268 0.00005 0.00017 -0.00008 0.00015 2.52283 R2 2.73918 0.00001 0.00017 -0.00012 0.00007 2.73925 R3 2.08864 0.00001 0.00000 0.00000 0.00000 2.08864 R4 8.50026 0.00002 0.00017 -0.00045 -0.00033 8.49993 R5 8.01922 0.00002 0.00369 -0.00058 0.00308 8.02230 R6 6.89804 0.00000 0.00035 -0.00173 -0.00140 6.89663 R7 6.78621 0.00000 0.00018 0.00192 0.00213 6.78834 R8 2.07433 0.00000 0.00014 -0.00012 0.00012 2.07445 R9 6.60564 0.00000 0.00562 0.00186 0.00748 6.61312 R10 2.07761 0.00003 0.00018 0.00001 0.00038 2.07799 R11 2.52276 0.00001 0.00024 -0.00021 0.00004 2.52281 R12 7.06202 0.00000 0.00141 0.00290 0.00429 7.06631 R13 8.40361 0.00000 0.00523 0.00772 0.01293 8.41653 R14 2.07452 0.00001 0.00005 -0.00003 0.00007 2.07459 R15 6.57993 -0.00001 -0.00149 -0.00332 -0.00478 6.57516 R16 2.07918 0.00000 -0.00028 0.00028 0.00004 2.07922 R17 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 R18 9.01792 0.00001 -0.00040 -0.00034 -0.00078 9.01713 R19 8.88130 0.00001 -0.00226 -0.00520 -0.00748 8.87382 R20 2.07575 0.00000 0.00003 -0.00005 -0.00003 2.07571 R21 2.50626 0.00001 -0.00003 0.00005 0.00008 2.50633 R22 8.03755 0.00000 0.00087 -0.00277 -0.00199 8.03555 R23 2.07640 0.00000 0.00001 -0.00002 0.00001 2.07641 R24 4.82132 -0.00004 -0.00015 -0.00180 -0.00176 4.81956 R25 2.07554 0.00000 0.00010 -0.00010 0.00002 2.07556 R26 7.79935 0.00000 0.00394 0.00663 0.01053 7.80988 R27 2.07590 0.00000 0.00012 -0.00010 0.00005 2.07594 R28 5.05637 0.00000 0.00025 0.00204 0.00232 5.05868 A1 2.19299 0.00000 -0.00019 0.00009 -0.00022 2.19277 A2 2.09170 0.00001 0.00018 -0.00003 0.00030 2.09200 A3 1.99849 -0.00001 0.00001 -0.00006 -0.00008 1.99841 A4 1.43128 0.00000 -0.00041 0.00071 0.00027 1.43155 A5 1.38562 0.00000 -0.00255 -0.00061 -0.00318 1.38244 A6 2.85341 0.00001 0.00066 -0.00065 -0.00019 2.85322 A7 2.80565 0.00001 0.00476 -0.00040 0.00438 2.81002 A8 2.41729 -0.00001 0.00013 0.00154 0.00167 2.41896 A9 2.12721 0.00000 0.00003 -0.00010 -0.00010 2.12711 A10 2.14913 0.00000 0.00002 0.00014 0.00009 2.14922 A11 1.73506 0.00000 -0.00043 -0.00105 -0.00147 1.73359 A12 0.52722 0.00000 -0.00018 -0.00016 -0.00035 0.52688 A13 0.28127 -0.00001 0.00108 -0.00002 0.00119 0.28246 A14 2.09509 0.00000 0.00294 0.00081 0.00367 2.09876 A15 2.00685 -0.00001 -0.00006 -0.00004 0.00001 2.00686 A16 0.31076 0.00000 -0.00499 0.00187 -0.00299 0.30777 A17 2.29773 0.00000 -0.00242 -0.00315 -0.00557 2.29216 A18 2.12582 0.00000 0.00024 -0.00020 0.00006 2.12589 A19 2.15148 0.00000 -0.00014 0.00007 -0.00013 2.15135 A20 1.80579 0.00000 0.00315 0.00298 0.00609 1.81188 A21 0.40343 0.00000 -0.00065 -0.00102 -0.00166 0.40178 A22 0.35138 0.00000 -0.00381 -0.00031 -0.00411 0.34728 A23 1.50955 0.00000 0.00078 0.00188 0.00273 1.51228 A24 2.00588 0.00000 -0.00010 0.00013 0.00006 2.00594 A25 0.49723 0.00000 -0.00080 -0.00149 -0.00231 0.49491 A26 2.19341 0.00000 0.00006 -0.00011 -0.00010 2.19331 A27 1.99810 0.00000 0.00004 -0.00001 0.00006 1.99816 A28 1.60762 0.00000 -0.00121 -0.00166 -0.00292 1.60470 A29 1.83460 0.00000 -0.00066 -0.00131 -0.00209 1.83252 A30 2.09167 0.00000 -0.00010 0.00012 0.00004 2.09171 A31 2.67149 0.00000 0.00132 0.00142 0.00275 2.67423 A32 2.44993 0.00000 0.00056 0.00120 0.00184 2.45177 A33 1.61323 0.00000 0.00016 0.00213 0.00235 1.61558 A34 1.85896 0.00000 -0.00169 -0.00198 -0.00373 1.85523 A35 0.48847 0.00001 0.00002 0.00003 0.00006 0.48853 A36 0.26568 0.00001 0.00002 -0.00037 -0.00023 0.26545 A37 2.04606 0.00000 -0.00245 -0.00343 -0.00591 2.04015 A38 2.14192 0.00000 -0.00008 0.00003 -0.00007 2.14185 A39 1.13943 0.00000 -0.00069 0.00122 0.00062 1.14005 A40 1.99995 0.00000 0.00003 0.00000 0.00003 1.99997 A41 1.35556 0.00000 0.00050 0.00174 0.00214 1.35770 A42 2.20189 0.00000 -0.00425 -0.00428 -0.00860 2.19329 A43 2.14131 0.00000 0.00005 -0.00003 0.00004 2.14136 A44 2.05437 0.00000 -0.00087 -0.00427 -0.00508 2.04928 A45 1.35162 0.00000 0.00444 0.00272 0.00715 1.35877 A46 0.22280 0.00000 -0.00030 0.00039 0.00033 0.22313 A47 1.28009 0.00000 0.00037 0.00251 0.00292 1.28301 A48 1.39349 0.00000 -0.00092 -0.00004 -0.00101 1.39248 A49 1.24839 0.00000 -0.00021 0.00071 0.00047 1.24886 A50 2.11975 0.00000 0.00123 0.00190 0.00313 2.12288 A51 0.46123 0.00000 0.00013 0.00002 0.00016 0.46139 A52 0.12821 0.00000 0.00030 0.00168 0.00202 0.13023 A53 2.14217 0.00000 0.00014 -0.00013 0.00006 2.14222 A54 1.60707 0.00000 -0.00237 -0.00110 -0.00357 1.60350 A55 2.14090 0.00000 -0.00001 0.00002 -0.00003 2.14087 A56 1.30419 0.00000 0.00017 0.00018 0.00033 1.30452 A57 2.15680 0.00000 0.00474 0.00447 0.00922 2.16602 A58 2.00012 0.00000 -0.00013 0.00011 -0.00003 2.00009 A59 2.19451 0.00000 0.00115 0.00399 0.00517 2.19969 A60 0.93568 0.00000 -0.00189 -0.00304 -0.00481 0.93087 A61 0.34840 0.00000 -0.00093 -0.00106 -0.00195 0.34645 A62 1.26569 0.00000 -0.00124 -0.00355 -0.00482 1.26088 D1 0.11395 0.00000 0.00461 -0.00598 -0.00135 0.11261 D2 -3.14037 0.00000 0.00011 -0.00001 0.00008 -3.14029 D3 0.00067 0.00000 0.00008 -0.00006 -0.00001 0.00066 D4 -3.03113 0.00000 0.00421 -0.00588 -0.00173 -3.03285 D5 -0.00226 0.00000 -0.00029 0.00009 -0.00030 -0.00257 D6 3.13878 0.00000 -0.00032 0.00003 -0.00039 3.13839 D7 -0.10624 0.00000 -0.00791 0.00208 -0.00583 -0.11207 D8 3.03910 0.00000 -0.00753 0.00187 -0.00562 3.03348 D9 -0.17947 0.00000 -0.00653 0.00039 -0.00612 -0.18560 D10 -0.13095 0.00000 -0.00881 -0.00118 -0.00999 -0.14093 D11 3.03868 0.00000 -0.00754 0.00199 -0.00547 3.03321 D12 -0.09917 0.00000 -0.00715 0.00178 -0.00526 -0.10442 D13 2.96544 0.00000 -0.00616 0.00030 -0.00576 2.95968 D14 3.01397 0.00000 -0.00844 -0.00126 -0.00962 3.00435 D15 -0.10336 0.00000 -0.00346 0.00039 -0.00306 -0.10642 D16 3.04198 0.00000 -0.00308 0.00018 -0.00285 3.03913 D17 -0.17659 0.00000 -0.00208 -0.00130 -0.00335 -0.17994 D18 -0.12807 0.00000 -0.00436 -0.00287 -0.00721 -0.13528 D19 -0.34759 0.00000 -0.00320 0.00063 -0.00249 -0.35008 D20 2.79776 0.00000 -0.00282 0.00043 -0.00229 2.79547 D21 -0.42082 0.00000 -0.00182 -0.00106 -0.00278 -0.42361 D22 -0.37229 0.00000 -0.00410 -0.00262 -0.00665 -0.37894 D23 2.90505 0.00000 0.00917 0.00623 0.01541 2.92046 D24 0.71930 0.00000 0.00965 0.00587 0.01555 0.73484 D25 -3.13956 0.00000 0.00230 -0.00086 0.00144 -3.13812 D26 -3.13345 0.00000 0.01397 -0.00523 0.00877 -3.12468 D27 -0.23796 0.00000 0.02197 0.00110 0.02312 -0.21484 D28 -2.42372 0.00000 0.02245 0.00074 0.02325 -2.40046 D29 0.00061 0.00000 0.01511 -0.00599 0.00915 0.00976 D30 0.00673 0.00000 0.02677 -0.01036 0.01647 0.02320 D31 -2.01406 0.00000 -0.00260 -0.00651 -0.00913 -2.02318 D32 -0.40496 0.00000 0.00428 -0.00068 0.00363 -0.40133 D33 2.73270 0.00000 0.00388 -0.00046 0.00341 2.73611 D34 -3.13907 0.00000 0.00010 -0.00002 0.00007 -3.13900 D35 -0.00141 0.00000 -0.00030 0.00020 -0.00015 -0.00156 D36 -0.00042 0.00000 -0.00020 0.00023 0.00006 -0.00036 D37 3.13724 0.00000 -0.00061 0.00045 -0.00016 3.13708 D38 0.67141 0.00000 0.00917 0.00562 0.01485 0.68626 D39 -1.38192 0.00000 0.00917 0.00552 0.01471 -1.36721 D40 3.10261 0.00000 0.00083 -0.00090 -0.00007 3.10254 D41 2.67434 0.00000 0.01144 -0.00558 0.00587 2.68021 D42 -2.62532 0.00000 0.01073 0.00218 0.01298 -2.61234 D43 1.60453 0.00000 0.01073 0.00208 0.01285 1.61738 D44 -0.19412 0.00000 0.00239 -0.00434 -0.00193 -0.19605 D45 -0.62239 0.00000 0.01299 -0.00902 0.00400 -0.61839 D46 -2.98622 0.00000 -0.01208 -0.01428 -0.02639 -3.01261 D47 -0.35271 0.00000 -0.00367 -0.00284 -0.00646 -0.35916 D48 -0.21050 0.00000 -0.00242 -0.00140 -0.00377 -0.21427 D49 1.81507 0.00000 -0.00108 0.00126 0.00021 1.81528 D50 -0.50517 0.00000 -0.00544 -0.00370 -0.00906 -0.51423 D51 -1.32557 0.00000 -0.00100 0.00121 0.00025 -1.32531 D52 -0.33115 0.00000 -0.00257 -0.00360 -0.00616 -0.33731 D53 -0.54010 0.00000 -0.00439 -0.00413 -0.00850 -0.54859 D54 -0.39789 0.00000 -0.00313 -0.00270 -0.00581 -0.40370 D55 1.62768 0.00000 -0.00179 -0.00004 -0.00183 1.62585 D56 -0.69256 0.00000 -0.00615 -0.00500 -0.01110 -0.70366 D57 -1.51296 0.00000 -0.00172 -0.00009 -0.00179 -1.51474 D58 -0.51854 0.00000 -0.00329 -0.00490 -0.00820 -0.52674 D59 -2.16902 0.00000 -0.00259 -0.00411 -0.00668 -2.17570 D60 -2.02682 0.00000 -0.00133 -0.00268 -0.00399 -2.03080 D61 -0.00124 0.00000 0.00001 -0.00002 -0.00001 -0.00125 D62 -2.32148 0.00000 -0.00435 -0.00498 -0.00928 -2.33077 D63 3.14130 0.00000 0.00008 -0.00006 0.00003 3.14134 D64 -2.14746 0.00000 -0.00149 -0.00488 -0.00638 -2.15385 D65 -0.74473 0.00000 -0.00589 -0.00476 -0.01055 -0.75527 D66 -0.60252 0.00000 -0.00463 -0.00332 -0.00786 -0.61038 D67 1.42305 0.00000 -0.00330 -0.00066 -0.00388 1.41917 D68 -0.89719 0.00000 -0.00765 -0.00562 -0.01315 -0.91034 D69 -1.71759 0.00000 -0.00322 -0.00071 -0.00383 -1.72142 D70 -0.72317 0.00000 -0.00479 -0.00552 -0.01025 -0.73342 D71 0.97559 0.00000 -0.00261 -0.00409 -0.00668 0.96891 D72 1.11780 0.00000 -0.00135 -0.00265 -0.00399 1.11381 D73 -3.13981 0.00000 -0.00001 0.00001 -0.00001 -3.13983 D74 0.82313 0.00000 -0.00437 -0.00495 -0.00928 0.81385 D75 0.00273 0.00000 0.00006 -0.00004 0.00003 0.00276 D76 0.99715 0.00000 -0.00151 -0.00485 -0.00638 0.99077 D77 -0.54751 -0.00001 -0.00255 -0.00466 -0.00731 -0.55482 D78 -0.40530 -0.00001 -0.00129 -0.00323 -0.00462 -0.40992 D79 1.62027 0.00000 0.00005 -0.00057 -0.00065 1.61963 D80 -0.69997 -0.00001 -0.00431 -0.00553 -0.00992 -0.70988 D81 -1.52037 0.00000 0.00012 -0.00062 -0.00060 -1.52097 D82 -0.52595 -0.00001 -0.00145 -0.00543 -0.00702 -0.53297 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.032250 0.001800 NO RMS Displacement 0.005724 0.001200 NO Predicted change in Energy=-4.364556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030438 0.803017 0.207749 2 6 0 0.967244 1.602574 0.320077 3 6 0 0.895719 -1.337841 -0.311217 4 6 0 1.997346 -0.600425 -0.153432 5 1 0 3.043180 1.204637 0.393906 6 1 0 2.992196 -1.060022 -0.297273 7 6 0 -2.423600 0.383095 -0.258024 8 1 0 -2.614913 1.351782 0.223193 9 6 0 -2.749197 -0.773286 0.303961 10 1 0 -3.230945 -0.840358 1.288728 11 1 0 0.944698 -2.400038 -0.584263 12 1 0 1.064116 2.660332 0.597251 13 1 0 -2.557643 -1.741567 -0.178257 14 1 0 -1.943131 0.449313 -1.243979 15 1 0 -0.063107 1.260927 0.144504 16 1 0 -0.121275 -0.939585 -0.178095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335025 0.000000 3 C 2.477939 3.008270 0.000000 4 C 1.449551 2.477605 1.335012 0.000000 5 H 1.105260 2.115021 3.401908 2.156756 0.000000 6 H 2.156604 3.401613 2.114851 1.105281 2.368334 7 C 4.497970 3.649542 3.739295 4.530233 5.566473 8 H 4.677677 3.592232 4.454683 5.022538 5.662580 9 C 5.033776 4.410999 3.739329 4.771662 6.121430 10 H 5.617058 4.952877 4.453838 5.428851 6.659381 11 H 3.473568 4.103565 1.097823 2.128917 4.284171 12 H 2.129580 1.097753 4.103542 3.473757 2.465176 13 H 5.260646 4.884306 3.479423 4.695822 6.354267 14 H 4.245218 3.499510 3.481815 4.221209 5.302498 15 H 2.143971 1.099624 2.807245 2.792645 3.116791 16 H 2.795605 2.809915 1.100275 2.145738 3.865055 6 7 8 9 10 6 H 0.000000 7 C 5.604906 0.000000 8 H 6.125958 1.098420 0.000000 9 C 5.779905 1.326295 2.130838 0.000000 10 H 6.425818 2.130982 2.514028 1.098338 0.000000 11 H 2.463789 4.381517 5.234402 4.132810 4.834945 12 H 4.284706 4.252231 3.922687 5.139758 5.583952 13 H 5.592798 2.130380 3.119816 1.098542 1.848664 14 H 5.247076 1.098791 1.848874 2.130871 3.120308 15 H 3.862234 2.550401 2.554635 3.373208 3.969867 16 H 3.118078 2.656421 3.410224 2.676940 3.439690 11 12 13 14 15 11 H 0.000000 12 H 5.197844 0.000000 13 H 3.586756 5.752849 0.000000 14 H 4.110181 4.162003 2.512637 0.000000 15 H 3.866450 1.853091 3.916868 2.474084 0.000000 16 H 1.853157 3.868555 2.564969 2.526719 2.224794 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 -2.071144 -0.572833 0.111591 2 6 0 -1.111587 -1.500247 0.073595 3 6 0 -0.689083 1.473361 -0.096201 4 6 0 -1.870813 0.855951 -0.028557 5 1 0 -3.124013 -0.875942 0.257163 6 1 0 -2.803671 1.446863 -0.075949 7 6 0 2.398729 -0.615241 -0.388576 8 1 0 2.474165 -1.663080 -0.067842 9 6 0 2.864094 0.392114 0.337874 10 1 0 3.355162 0.246666 1.309493 11 1 0 -0.610944 2.563449 -0.200213 12 1 0 -1.333954 -2.569369 0.185814 13 1 0 2.788365 1.439739 0.016095 14 1 0 1.909028 -0.468923 -1.361266 15 1 0 -0.048417 -1.259686 -0.071230 16 1 0 0.273101 0.941655 -0.050418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8944999 1.4965893 1.1852177 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9677710590 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739297911836E-01 A.U. after 10 cycles Convg = 0.6403D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.07D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.25D-03 Max=2.46D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.91D-04 Max=3.09D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.52D-05 Max=4.42D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.24D-06 Max=6.35D-05 LinEq1: Iter= 6 NonCon= 47 RMS=9.84D-07 Max=4.83D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.87D-08 Max=4.19D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=6.44D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.78D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000038067 0.000006908 -0.000010961 2 6 -0.000006382 -0.000011809 -0.000000536 3 6 0.000000147 0.000000388 -0.000006343 4 6 -0.000009141 -0.000002659 0.000002117 5 1 -0.000009949 0.000005212 0.000005011 6 1 -0.000000974 0.000002823 -0.000000281 7 6 -0.000009992 -0.000048637 0.000011650 8 1 -0.000000760 0.000006405 0.000000417 9 6 0.000012667 0.000032046 -0.000021342 10 1 0.000004180 0.000005305 -0.000008828 11 1 -0.000000599 0.000022038 0.000005569 12 1 -0.000011307 -0.000039535 -0.000009760 13 1 -0.000002571 0.000010388 0.000007441 14 1 -0.000004501 -0.000003797 0.000008644 15 1 0.000063862 0.000026646 0.000015351 16 1 0.000013387 -0.000011722 0.000001851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063862 RMS 0.000017338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047859 RMS 0.000007353 Search for a local minimum. Step number 41 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -4.28D-07 DEPred=-4.36D-07 R= 9.80D-01 Trust test= 9.80D-01 RLast= 8.22D-02 DXMaxT set to 3.13D-01 ITU= 0 1 1 0 -1 0 1 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 1 ITU= 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00002 0.00004 0.00006 0.00010 0.00014 Eigenvalues --- 0.00054 0.00078 0.00530 0.00631 0.00691 Eigenvalues --- 0.00909 0.01000 0.01075 0.01196 0.01305 Eigenvalues --- 0.02788 0.02865 0.03307 0.03427 0.04399 Eigenvalues --- 0.05069 0.05092 0.05444 0.05678 0.06237 Eigenvalues --- 0.07051 0.07612 0.08445 0.19669 0.19966 Eigenvalues --- 0.26244 0.27806 0.30625 0.32424 0.33574 Eigenvalues --- 0.33805 0.34574 0.35413 0.43595 0.47769 Eigenvalues --- 0.57728 0.73894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.54122485D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32333 -0.89732 -0.32505 -0.12539 0.02443 Iteration 1 RMS(Cart)= 0.01395521 RMS(Int)= 0.00029276 Iteration 2 RMS(Cart)= 0.00018554 RMS(Int)= 0.00020790 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020790 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52283 -0.00003 -0.00001 -0.00005 0.00033 2.52317 R2 2.73925 -0.00001 0.00012 -0.00011 0.00045 2.73970 R3 2.08864 -0.00001 -0.00002 0.00000 -0.00002 2.08862 R4 8.49993 -0.00001 -0.00147 -0.00077 -0.00242 8.49751 R5 8.02230 -0.00001 0.00371 -0.00294 0.00066 8.02296 R6 6.89663 0.00000 -0.00172 -0.00225 -0.00413 6.89250 R7 6.78834 0.00000 0.00377 0.00219 0.00616 6.79450 R8 2.07445 -0.00003 0.00004 -0.00014 0.00027 2.07472 R9 6.61312 0.00000 0.01458 -0.00001 0.01452 6.62764 R10 2.07799 -0.00003 -0.00016 0.00001 0.00000 2.07799 R11 2.52281 -0.00001 0.00017 -0.00019 0.00037 2.52317 R12 7.06631 0.00000 0.00834 0.00340 0.01165 7.07795 R13 8.41653 0.00000 0.02713 0.00849 0.03544 8.45197 R14 2.07459 -0.00002 -0.00002 -0.00005 0.00017 2.07476 R15 6.57516 0.00000 -0.00868 -0.00320 -0.01153 6.56362 R16 2.07922 -0.00001 -0.00028 0.00020 -0.00010 2.07912 R17 2.08868 0.00000 -0.00002 0.00000 -0.00002 2.08866 R18 9.01713 -0.00001 -0.00076 0.00033 -0.00062 9.01652 R19 8.87382 -0.00001 -0.01337 -0.00514 -0.01858 8.85524 R20 2.07571 0.00001 0.00006 -0.00004 0.00011 2.07582 R21 2.50633 -0.00005 -0.00008 0.00002 -0.00007 2.50627 R22 8.03555 -0.00002 -0.00196 -0.00337 -0.00551 8.03004 R23 2.07641 -0.00001 0.00003 -0.00004 0.00010 2.07652 R24 4.81956 0.00004 -0.00187 -0.00238 -0.00409 4.81547 R25 2.07556 -0.00001 0.00005 -0.00007 0.00013 2.07569 R26 7.80988 0.00000 0.01983 0.00709 0.02684 7.83672 R27 2.07594 -0.00001 0.00007 -0.00009 0.00019 2.07613 R28 5.05868 0.00001 0.00426 0.00231 0.00660 5.06528 A1 2.19277 0.00000 -0.00019 0.00011 -0.00034 2.19244 A2 2.09200 -0.00001 0.00004 -0.00003 0.00015 2.09215 A3 1.99841 0.00000 0.00015 -0.00007 0.00018 1.99859 A4 1.43155 0.00000 -0.00012 0.00080 0.00045 1.43200 A5 1.38244 0.00000 -0.00746 -0.00033 -0.00802 1.37442 A6 2.85322 -0.00001 0.00021 -0.00070 -0.00067 2.85255 A7 2.81002 0.00000 0.01052 -0.00171 0.00897 2.81899 A8 2.41896 0.00001 0.00241 0.00172 0.00368 2.42265 A9 2.12711 -0.00001 0.00018 -0.00012 0.00024 2.12734 A10 2.14922 0.00001 -0.00026 0.00027 -0.00013 2.14909 A11 1.73359 0.00000 -0.00245 -0.00103 -0.00330 1.73029 A12 0.52688 0.00000 -0.00066 -0.00011 -0.00076 0.52612 A13 0.28246 0.00000 0.00211 -0.00064 0.00150 0.28396 A14 2.09876 0.00000 0.00872 0.00051 0.00911 2.10788 A15 2.00686 0.00000 0.00008 -0.00016 -0.00011 2.00675 A16 0.30777 0.00000 -0.00749 0.00387 -0.00345 0.30433 A17 2.29216 0.00000 -0.01028 -0.00253 -0.01289 2.27927 A18 2.12589 0.00000 0.00025 -0.00018 0.00033 2.12622 A19 2.15135 0.00000 -0.00023 0.00008 -0.00034 2.15101 A20 1.81188 0.00000 0.01209 0.00276 0.01470 1.82658 A21 0.40178 0.00000 -0.00341 -0.00110 -0.00453 0.39725 A22 0.34728 0.00000 -0.01045 -0.00123 -0.01174 0.33553 A23 1.51228 0.00000 0.00471 0.00199 0.00708 1.51936 A24 2.00594 0.00000 -0.00001 0.00010 0.00001 2.00595 A25 0.49491 0.00000 -0.00416 -0.00168 -0.00611 0.48881 A26 2.19331 -0.00001 -0.00013 -0.00004 -0.00020 2.19312 A27 1.99816 0.00000 0.00007 -0.00003 0.00014 1.99829 A28 1.60470 -0.00001 -0.00545 -0.00161 -0.00723 1.59747 A29 1.83252 -0.00001 -0.00365 -0.00134 -0.00547 1.82705 A30 2.09171 0.00000 0.00006 0.00008 0.00006 2.09177 A31 2.67423 0.00000 0.00542 0.00154 0.00703 2.68127 A32 2.45177 0.00000 0.00326 0.00128 0.00484 2.45660 A33 1.61558 0.00000 0.00411 0.00255 0.00671 1.62229 A34 1.85523 0.00000 -0.00622 -0.00147 -0.00782 1.84741 A35 0.48853 -0.00001 0.00012 0.00005 0.00030 0.48883 A36 0.26545 0.00000 -0.00022 -0.00037 -0.00036 0.26509 A37 2.04015 0.00000 -0.01046 -0.00313 -0.01385 2.02630 A38 2.14185 0.00000 0.00001 0.00002 -0.00009 2.14176 A39 1.14005 0.00000 0.00046 0.00165 0.00254 1.14259 A40 1.99997 0.00000 -0.00008 0.00002 -0.00007 1.99991 A41 1.35770 0.00000 0.00359 0.00188 0.00545 1.36315 A42 2.19329 0.00000 -0.01629 -0.00377 -0.02051 2.17278 A43 2.14136 0.00000 0.00007 -0.00004 0.00016 2.14152 A44 2.04928 0.00000 -0.00820 -0.00460 -0.01291 2.03637 A45 1.35877 0.00000 0.01413 0.00189 0.01608 1.37485 A46 0.22313 0.00000 0.00010 0.00036 0.00075 0.22389 A47 1.28301 0.00000 0.00452 0.00272 0.00732 1.29033 A48 1.39248 0.00000 -0.00321 -0.00003 -0.00363 1.38886 A49 1.24886 0.00000 -0.00038 0.00043 -0.00017 1.24869 A50 2.12288 0.00000 0.00746 0.00256 0.00999 2.13287 A51 0.46139 0.00000 0.00027 -0.00001 0.00036 0.46175 A52 0.13023 0.00000 0.00309 0.00134 0.00456 0.13479 A53 2.14222 0.00000 0.00007 -0.00012 0.00024 2.14246 A54 1.60350 0.00000 -0.00842 -0.00098 -0.00997 1.59353 A55 2.14087 0.00000 0.00005 0.00002 -0.00018 2.14069 A56 1.30452 0.00000 -0.00005 0.00047 0.00014 1.30467 A57 2.16602 0.00000 0.01988 0.00440 0.02433 2.19035 A58 2.00009 0.00000 -0.00012 0.00010 -0.00006 2.00003 A59 2.19969 0.00000 0.01015 0.00380 0.01407 2.21375 A60 0.93087 0.00000 -0.00936 -0.00312 -0.01186 0.91901 A61 0.34645 0.00000 -0.00384 -0.00116 -0.00499 0.34145 A62 1.26088 0.00000 -0.00861 -0.00370 -0.01230 1.24857 D1 0.11261 0.00000 -0.00074 -0.00904 -0.00997 0.10264 D2 -3.14029 0.00000 0.00020 -0.00005 0.00006 -3.14023 D3 0.00066 0.00000 0.00007 -0.00005 0.00004 0.00070 D4 -3.03285 0.00000 -0.00117 -0.00892 -0.01042 -3.04327 D5 -0.00257 0.00000 -0.00023 0.00007 -0.00039 -0.00295 D6 3.13839 0.00000 -0.00036 0.00007 -0.00041 3.13797 D7 -0.11207 0.00000 -0.01520 0.00311 -0.01210 -0.12417 D8 3.03348 0.00000 -0.01463 0.00292 -0.01165 3.02183 D9 -0.18560 0.00000 -0.01392 0.00238 -0.01147 -0.19707 D10 -0.14093 0.00000 -0.02204 0.00099 -0.02111 -0.16204 D11 3.03321 0.00000 -0.01479 0.00299 -0.01167 3.02154 D12 -0.10442 0.00000 -0.01422 0.00280 -0.01122 -0.11565 D13 2.95968 0.00000 -0.01351 0.00227 -0.01104 2.94864 D14 3.00435 0.00000 -0.02164 0.00087 -0.02068 2.98367 D15 -0.10642 0.00000 -0.00823 -0.00032 -0.00850 -0.11492 D16 3.03913 0.00000 -0.00766 -0.00050 -0.00805 3.03108 D17 -0.17994 0.00000 -0.00695 -0.00104 -0.00787 -0.18782 D18 -0.13528 0.00000 -0.01507 -0.00243 -0.01751 -0.15279 D19 -0.35008 0.00000 -0.00711 -0.00006 -0.00689 -0.35697 D20 2.79547 0.00000 -0.00654 -0.00025 -0.00644 2.78903 D21 -0.42361 0.00000 -0.00583 -0.00078 -0.00626 -0.42986 D22 -0.37894 0.00000 -0.01396 -0.00218 -0.01589 -0.39483 D23 2.92046 0.00000 0.03256 0.00546 0.03822 2.95869 D24 0.73484 0.00001 0.03257 0.00484 0.03778 0.77262 D25 -3.13812 0.00000 0.00363 -0.00176 0.00186 -3.13625 D26 -3.12468 0.00000 0.02197 -0.01069 0.01136 -3.11332 D27 -0.21484 0.00000 0.05332 -0.00513 0.04832 -0.16652 D28 -2.40046 0.00001 0.05333 -0.00575 0.04788 -2.35258 D29 0.00976 0.00000 0.02439 -0.01235 0.01196 0.02173 D30 0.02320 0.00000 0.04273 -0.02128 0.02146 0.04466 D31 -2.02318 -0.00001 -0.01832 -0.00786 -0.02618 -2.04937 D32 -0.40133 0.00000 0.01050 0.00083 0.01144 -0.38989 D33 2.73611 0.00000 0.00990 0.00103 0.01097 2.74708 D34 -3.13900 0.00000 0.00022 -0.00002 0.00013 -3.13887 D35 -0.00156 0.00000 -0.00038 0.00017 -0.00034 -0.00190 D36 -0.00036 0.00000 -0.00015 0.00018 -0.00010 -0.00046 D37 3.13708 0.00000 -0.00075 0.00038 -0.00057 3.13651 D38 0.68626 0.00000 0.03088 0.00456 0.03584 0.72210 D39 -1.36721 0.00000 0.03140 0.00462 0.03615 -1.33106 D40 3.10254 0.00000 0.00091 -0.00037 0.00054 3.10308 D41 2.68021 0.00000 0.02182 -0.00012 0.02163 2.70184 D42 -2.61234 0.00000 0.03059 0.00298 0.03398 -2.57835 D43 1.61738 0.00000 0.03111 0.00304 0.03429 1.65167 D44 -0.19605 0.00000 0.00063 -0.00194 -0.00132 -0.19737 D45 -0.61839 0.00000 0.02153 -0.00170 0.01978 -0.59861 D46 -3.01261 -0.00001 -0.05129 -0.01081 -0.06193 -3.07454 D47 -0.35916 0.00000 -0.01311 -0.00218 -0.01523 -0.37439 D48 -0.21427 0.00000 -0.00800 -0.00114 -0.00903 -0.22329 D49 1.81528 0.00000 0.00065 0.00215 0.00276 1.81804 D50 -0.51423 0.00000 -0.01865 -0.00284 -0.02132 -0.53555 D51 -1.32531 0.00000 0.00071 0.00210 0.00293 -1.32238 D52 -0.33731 0.00000 -0.01143 -0.00265 -0.01414 -0.35145 D53 -0.54859 0.00000 -0.01739 -0.00370 -0.02095 -0.56955 D54 -0.40370 0.00000 -0.01228 -0.00266 -0.01475 -0.41845 D55 1.62585 0.00000 -0.00362 0.00063 -0.00297 1.62288 D56 -0.70366 0.00000 -0.02292 -0.00436 -0.02704 -0.73070 D57 -1.51474 0.00000 -0.00356 0.00059 -0.00279 -1.51754 D58 -0.52674 0.00000 -0.01571 -0.00417 -0.01986 -0.54660 D59 -2.17570 0.00000 -0.01377 -0.00436 -0.01798 -2.19368 D60 -2.03080 0.00000 -0.00867 -0.00332 -0.01179 -2.04259 D61 -0.00125 0.00000 -0.00001 -0.00002 0.00000 -0.00125 D62 -2.33077 0.00000 -0.01931 -0.00502 -0.02407 -2.35484 D63 3.14134 0.00000 0.00005 -0.00007 0.00017 3.14151 D64 -2.15385 0.00000 -0.01209 -0.00483 -0.01690 -2.17074 D65 -0.75527 0.00000 -0.02198 -0.00417 -0.02574 -0.78101 D66 -0.61038 0.00000 -0.01688 -0.00313 -0.01954 -0.62992 D67 1.41917 0.00000 -0.00822 0.00017 -0.00776 1.41142 D68 -0.91034 0.00000 -0.02752 -0.00483 -0.03183 -0.94217 D69 -1.72142 0.00000 -0.00816 0.00012 -0.00758 -1.72900 D70 -0.73342 0.00000 -0.02030 -0.00464 -0.02465 -0.75807 D71 0.96891 0.00000 -0.01378 -0.00433 -0.01807 0.95085 D72 1.11381 0.00000 -0.00867 -0.00329 -0.01187 1.10194 D73 -3.13983 0.00000 -0.00001 0.00001 -0.00008 -3.13991 D74 0.81385 0.00000 -0.01931 -0.00499 -0.02416 0.78969 D75 0.00276 0.00000 0.00005 -0.00004 0.00009 0.00285 D76 0.99077 0.00000 -0.01210 -0.00479 -0.01698 0.97379 D77 -0.55482 0.00000 -0.01455 -0.00496 -0.01955 -0.57436 D78 -0.40992 0.00000 -0.00944 -0.00392 -0.01335 -0.42327 D79 1.61963 0.00000 -0.00078 -0.00063 -0.00156 1.61807 D80 -0.70988 0.00000 -0.02008 -0.00562 -0.02564 -0.73552 D81 -1.52097 0.00000 -0.00072 -0.00067 -0.00139 -1.52236 D82 -0.53297 0.00000 -0.01287 -0.00543 -0.01846 -0.55142 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.079657 0.001800 NO RMS Displacement 0.014029 0.001200 NO Predicted change in Energy=-6.208409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027242 0.800271 0.216768 2 6 0 0.961982 1.597062 0.331256 3 6 0 0.898729 -1.338534 -0.324930 4 6 0 1.998315 -0.598751 -0.162422 5 1 0 3.038102 1.200791 0.415068 6 1 0 2.994343 -1.052569 -0.316067 7 6 0 -2.423092 0.379795 -0.271018 8 1 0 -2.622624 1.359757 0.183417 9 6 0 -2.745788 -0.763132 0.319361 10 1 0 -3.233145 -0.807162 1.302746 11 1 0 0.950291 -2.397062 -0.611772 12 1 0 1.055065 2.651545 0.622424 13 1 0 -2.545822 -1.742714 -0.136105 14 1 0 -1.936941 0.422849 -1.255532 15 1 0 -0.066513 1.256172 0.143714 16 1 0 -0.119019 -0.945764 -0.182079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335202 0.000000 3 C 2.478198 3.008705 0.000000 4 C 1.449788 2.477761 1.335207 0.000000 5 H 1.105250 2.115261 3.401865 2.157082 0.000000 6 H 2.156899 3.401480 2.115053 1.105273 2.369410 7 C 4.496689 3.647355 3.740329 4.529701 5.565015 8 H 4.683523 3.595492 4.465324 5.030749 5.667693 9 C 5.023601 4.395249 3.745492 4.771336 6.108972 10 H 5.606679 4.931853 4.472591 5.436756 6.644425 11 H 3.474081 4.103957 1.097915 2.129364 4.284612 12 H 2.130000 1.097897 4.103980 3.474209 2.465789 13 H 5.244445 4.865924 3.473320 4.685992 6.336262 14 H 4.245570 3.507196 3.465475 4.210083 5.305389 15 H 2.144059 1.099626 2.807814 2.792485 3.116943 16 H 2.795380 2.810345 1.100221 2.145672 3.864155 6 7 8 9 10 6 H 0.000000 7 C 5.603775 0.000000 8 H 6.133442 1.098477 0.000000 9 C 5.782443 1.326259 2.130800 0.000000 10 H 6.439129 2.131146 2.514194 1.098408 0.000000 11 H 2.464397 4.382552 5.245163 4.147015 4.867678 12 H 4.285093 4.249314 3.922607 5.118433 5.551057 13 H 5.585885 2.130330 3.119826 1.098643 1.848772 14 H 5.232305 1.098846 1.848927 2.130979 3.120553 15 H 3.861414 2.548236 2.558517 3.359607 3.953259 16 H 3.118073 2.659656 3.423018 2.680431 3.452781 11 12 13 14 15 11 H 0.000000 12 H 5.198331 0.000000 13 H 3.588486 5.731602 0.000000 14 H 4.086861 4.176830 2.512671 0.000000 15 H 3.866622 1.853151 3.901101 2.480084 0.000000 16 H 1.853193 3.868634 2.554724 2.515997 2.226526 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 -2.065702 -0.579828 0.116870 2 6 0 -1.100640 -1.501572 0.074356 3 6 0 -0.697113 1.474938 -0.098453 4 6 0 -1.874968 0.849728 -0.031026 5 1 0 -3.115454 -0.888693 0.272435 6 1 0 -2.811722 1.433908 -0.084462 7 6 0 2.400472 -0.598849 -0.405750 8 1 0 2.486185 -1.656389 -0.121298 9 6 0 2.858253 0.387122 0.354027 10 1 0 3.352827 0.213100 1.319227 11 1 0 -0.625740 2.564991 -0.208486 12 1 0 -1.315160 -2.571764 0.192875 13 1 0 2.772058 1.444508 0.068508 14 1 0 1.907204 -0.423824 -1.371935 15 1 0 -0.040311 -1.254918 -0.080701 16 1 0 0.268312 0.949846 -0.046301 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8879044 1.4976168 1.1877434 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9787548092 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739293930341E-01 A.U. after 11 cycles Convg = 0.4835D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.06D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.25D-03 Max=2.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.85D-04 Max=3.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.44D-05 Max=4.34D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.24D-06 Max=6.20D-05 LinEq1: Iter= 6 NonCon= 47 RMS=9.86D-07 Max=4.88D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.98D-08 Max=4.16D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-08 Max=6.58D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.87D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000266434 -0.000024013 -0.000043103 2 6 0.000203014 -0.000096905 0.000002695 3 6 0.000234946 0.000127359 0.000030429 4 6 -0.000223171 0.000010542 0.000016650 5 1 -0.000026917 -0.000015264 -0.000000226 6 1 -0.000012515 0.000021564 0.000000763 7 6 -0.000000916 0.000038157 0.000011999 8 1 0.000004411 -0.000022087 -0.000021715 9 6 0.000015033 -0.000078509 -0.000011411 10 1 0.000026878 0.000019807 -0.000061441 11 1 0.000026131 0.000104173 0.000027328 12 1 0.000008482 -0.000148591 -0.000043048 13 1 -0.000023709 0.000054538 0.000037334 14 1 -0.000024813 -0.000010814 0.000043679 15 1 0.000060819 0.000018377 0.000013380 16 1 -0.000001238 0.000001666 -0.000003315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266434 RMS 0.000080394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000220911 RMS 0.000037345 Search for a local minimum. Step number 42 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -3.98D-07 DEPred=-6.21D-07 R= 6.41D-01 Trust test= 6.41D-01 RLast= 1.95D-01 DXMaxT set to 3.13D-01 ITU= 0 0 1 1 0 -1 0 1 0 -1 0 0 0 0 -1 -1 1 -1 1 -1 ITU= 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00003 0.00004 0.00005 0.00010 0.00014 Eigenvalues --- 0.00054 0.00078 0.00532 0.00634 0.00692 Eigenvalues --- 0.00917 0.01001 0.01073 0.01198 0.01308 Eigenvalues --- 0.02782 0.02889 0.03313 0.03433 0.04410 Eigenvalues --- 0.05055 0.05096 0.05456 0.05652 0.06273 Eigenvalues --- 0.07057 0.07603 0.08436 0.19657 0.19964 Eigenvalues --- 0.26120 0.27736 0.30530 0.32444 0.33537 Eigenvalues --- 0.33799 0.34556 0.35412 0.43723 0.47517 Eigenvalues --- 0.57558 0.73540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-3.61572077D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85447 -2.37408 2.29507 0.36806 -0.14352 Iteration 1 RMS(Cart)= 0.01337057 RMS(Int)= 0.00025957 Iteration 2 RMS(Cart)= 0.00015445 RMS(Int)= 0.00019257 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019257 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52317 -0.00022 -0.00037 -0.00002 -0.00073 2.52244 R2 2.73970 -0.00020 -0.00041 -0.00007 -0.00093 2.73877 R3 2.08862 -0.00003 0.00001 0.00000 0.00002 2.08864 R4 8.49751 -0.00009 0.00276 -0.00055 0.00230 8.49981 R5 8.02296 -0.00006 -0.00104 -0.00089 -0.00193 8.02103 R6 6.89250 0.00002 0.00617 -0.00251 0.00380 6.89630 R7 6.79450 0.00005 -0.00654 0.00197 -0.00477 6.78973 R8 2.07472 -0.00010 -0.00036 -0.00001 -0.00060 2.07412 R9 6.62764 0.00002 -0.01625 0.00144 -0.01476 6.61288 R10 2.07799 -0.00002 -0.00022 0.00003 0.00014 2.07814 R11 2.52317 -0.00018 -0.00026 -0.00012 -0.00083 2.52235 R12 7.07795 0.00003 -0.01333 0.00329 -0.00996 7.06799 R13 8.45197 -0.00001 -0.04006 0.00748 -0.03241 8.41956 R14 2.07476 -0.00008 -0.00025 0.00003 -0.00041 2.07435 R15 6.56362 0.00008 0.01537 -0.00318 0.01184 6.57546 R16 2.07912 0.00000 -0.00016 0.00022 0.00015 2.07927 R17 2.08866 -0.00002 0.00001 0.00001 0.00001 2.08868 R18 9.01652 -0.00007 0.00163 -0.00033 0.00144 9.01796 R19 8.85524 -0.00006 0.02353 -0.00555 0.01805 8.87329 R20 2.07582 -0.00003 -0.00007 -0.00002 -0.00026 2.07556 R21 2.50627 -0.00005 0.00000 0.00001 0.00017 2.50644 R22 8.03004 -0.00004 0.00905 -0.00406 0.00501 8.03505 R23 2.07652 -0.00006 -0.00014 0.00001 -0.00024 2.07628 R24 4.81547 0.00004 0.00599 -0.00273 0.00359 4.81906 R25 2.07569 -0.00006 -0.00006 -0.00009 -0.00028 2.07541 R26 7.83672 0.00000 -0.03145 0.00757 -0.02387 7.81285 R27 2.07613 -0.00005 -0.00018 -0.00005 -0.00039 2.07574 R28 5.06528 0.00002 -0.00800 0.00219 -0.00579 5.05949 A1 2.19244 0.00000 0.00035 0.00007 0.00043 2.19287 A2 2.09215 0.00000 -0.00024 -0.00004 -0.00005 2.09210 A3 1.99859 0.00000 -0.00011 -0.00003 -0.00038 1.99822 A4 1.43200 0.00001 -0.00134 0.00096 -0.00016 1.43184 A5 1.37442 0.00000 0.00783 -0.00019 0.00788 1.38230 A6 2.85255 0.00000 0.00178 -0.00087 0.00058 2.85313 A7 2.81899 0.00000 -0.00710 -0.00177 -0.00905 2.80994 A8 2.42265 0.00003 -0.00556 0.00187 -0.00319 2.41946 A9 2.12734 -0.00004 -0.00017 -0.00003 -0.00053 2.12682 A10 2.14909 0.00004 0.00019 0.00000 0.00027 2.14936 A11 1.73029 0.00001 0.00475 -0.00132 0.00323 1.73353 A12 0.52612 -0.00002 0.00084 -0.00014 0.00067 0.52679 A13 0.28396 -0.00001 -0.00206 0.00001 -0.00161 0.28235 A14 2.10788 0.00001 -0.00875 0.00016 -0.00862 2.09925 A15 2.00675 0.00000 -0.00002 0.00003 0.00025 2.00700 A16 0.30433 0.00000 0.00048 0.00342 0.00405 0.30838 A17 2.27927 0.00003 0.01581 -0.00310 0.01280 2.29208 A18 2.12622 -0.00004 -0.00021 -0.00014 -0.00060 2.12562 A19 2.15101 0.00005 0.00035 0.00004 0.00045 2.15146 A20 1.82658 0.00001 -0.01676 0.00309 -0.01359 1.81300 A21 0.39725 -0.00001 0.00515 -0.00102 0.00417 0.40142 A22 0.33553 -0.00002 0.01034 -0.00080 0.00956 0.34509 A23 1.51936 0.00001 -0.00832 0.00236 -0.00629 1.51307 A24 2.00595 -0.00002 -0.00014 0.00010 0.00015 2.00610 A25 0.48881 -0.00003 0.00710 -0.00191 0.00540 0.49420 A26 2.19312 -0.00001 0.00027 -0.00005 0.00016 2.19328 A27 1.99829 -0.00001 -0.00016 0.00000 -0.00022 1.99808 A28 1.59747 0.00001 0.00848 -0.00188 0.00672 1.60419 A29 1.82705 0.00000 0.00632 -0.00164 0.00503 1.83207 A30 2.09177 0.00002 -0.00011 0.00005 0.00006 2.09182 A31 2.68127 0.00000 -0.00784 0.00169 -0.00622 2.67505 A32 2.45660 0.00001 -0.00560 0.00149 -0.00427 2.45234 A33 1.62229 -0.00001 -0.00829 0.00243 -0.00580 1.61650 A34 1.84741 0.00000 0.00966 -0.00218 0.00754 1.85495 A35 0.48883 -0.00004 -0.00037 0.00008 -0.00040 0.48843 A36 0.26509 -0.00002 0.00078 -0.00066 0.00022 0.26531 A37 2.02630 -0.00003 0.01679 -0.00396 0.01308 2.03938 A38 2.14176 0.00000 0.00012 0.00000 0.00019 2.14194 A39 1.14259 0.00003 -0.00308 0.00162 -0.00179 1.14080 A40 1.99991 -0.00001 0.00008 -0.00002 0.00012 2.00003 A41 1.36315 0.00001 -0.00661 0.00218 -0.00464 1.35851 A42 2.17278 -0.00004 0.02369 -0.00462 0.01947 2.19225 A43 2.14152 0.00000 -0.00020 0.00002 -0.00031 2.14121 A44 2.03637 -0.00003 0.01717 -0.00555 0.01189 2.04826 A45 1.37485 0.00000 -0.01830 0.00269 -0.01571 1.35914 A46 0.22389 -0.00001 -0.00162 0.00064 -0.00073 0.22316 A47 1.29033 0.00001 -0.01036 0.00336 -0.00701 1.28332 A48 1.38886 -0.00003 0.00295 0.00034 0.00365 1.39251 A49 1.24869 -0.00002 -0.00105 0.00094 0.00008 1.24877 A50 2.13287 0.00000 -0.01068 0.00179 -0.00885 2.12402 A51 0.46175 -0.00003 -0.00046 0.00005 -0.00051 0.46125 A52 0.13479 -0.00001 -0.00639 0.00167 -0.00477 0.13002 A53 2.14246 0.00002 -0.00023 -0.00006 -0.00052 2.14194 A54 1.59353 -0.00005 0.00985 -0.00073 0.00961 1.60315 A55 2.14069 -0.00003 0.00024 -0.00002 0.00043 2.14112 A56 1.30467 -0.00003 -0.00058 0.00078 0.00056 1.30523 A57 2.19035 0.00001 -0.02677 0.00390 -0.02290 2.16745 A58 2.00003 0.00001 -0.00001 0.00008 0.00009 2.00012 A59 2.21375 -0.00001 -0.01720 0.00348 -0.01383 2.19992 A60 0.91901 0.00003 0.01472 -0.00296 0.01126 0.93027 A61 0.34145 -0.00002 0.00565 -0.00128 0.00446 0.34591 A62 1.24857 0.00002 0.01552 -0.00378 0.01162 1.26020 D1 0.10264 -0.00001 0.01655 -0.00899 0.00784 0.11048 D2 -3.14023 0.00000 0.00004 -0.00009 0.00001 -3.14021 D3 0.00070 0.00000 0.00009 -0.00016 -0.00017 0.00053 D4 -3.04327 -0.00002 0.01693 -0.00885 0.00831 -3.03496 D5 -0.00295 -0.00001 0.00042 0.00005 0.00048 -0.00247 D6 3.13797 0.00000 0.00047 -0.00002 0.00030 3.13827 D7 -0.12417 -0.00001 0.00747 0.00339 0.01085 -0.11333 D8 3.02183 0.00000 0.00722 0.00323 0.01044 3.03227 D9 -0.19707 0.00000 0.00962 0.00219 0.01177 -0.18530 D10 -0.16204 -0.00001 0.02006 0.00075 0.02088 -0.14116 D11 3.02154 0.00000 0.00711 0.00325 0.01039 3.03193 D12 -0.11565 0.00000 0.00686 0.00309 0.00999 -0.10565 D13 2.94864 0.00000 0.00926 0.00206 0.01132 2.95996 D14 2.98367 0.00000 0.01970 0.00062 0.02042 3.00409 D15 -0.11492 -0.00001 0.00660 0.00005 0.00662 -0.10830 D16 3.03108 0.00000 0.00634 -0.00011 0.00621 3.03729 D17 -0.18782 0.00000 0.00874 -0.00114 0.00754 -0.18027 D18 -0.15279 -0.00001 0.01918 -0.00258 0.01665 -0.13614 D19 -0.35697 0.00000 0.00498 0.00033 0.00512 -0.35185 D20 2.78903 0.00000 0.00473 0.00017 0.00472 2.79375 D21 -0.42986 0.00000 0.00713 -0.00086 0.00605 -0.42382 D22 -0.39483 0.00000 0.01757 -0.00230 0.01515 -0.37968 D23 2.95869 0.00003 -0.04160 0.00564 -0.03621 2.92248 D24 0.77262 0.00003 -0.04102 0.00528 -0.03615 0.73648 D25 -3.13625 0.00000 -0.00043 -0.00174 -0.00215 -3.13840 D26 -3.11332 0.00000 -0.00283 -0.01024 -0.01316 -3.12647 D27 -0.16652 0.00002 -0.04358 -0.00464 -0.04826 -0.21478 D28 -2.35258 0.00002 -0.04299 -0.00500 -0.04820 -2.40078 D29 0.02173 -0.00001 -0.00241 -0.01201 -0.01420 0.00753 D30 0.04466 -0.00002 -0.00480 -0.02051 -0.02521 0.01945 D31 -2.04937 -0.00002 0.03150 -0.00767 0.02384 -2.02552 D32 -0.38989 0.00000 -0.00831 0.00008 -0.00828 -0.39817 D33 2.74708 0.00000 -0.00804 0.00025 -0.00786 2.73922 D34 -3.13887 0.00000 -0.00002 -0.00005 -0.00003 -3.13889 D35 -0.00190 -0.00001 0.00024 0.00012 0.00039 -0.00150 D36 -0.00046 0.00000 -0.00001 0.00013 0.00033 -0.00014 D37 3.13651 -0.00001 0.00025 0.00030 0.00075 3.13725 D38 0.72210 0.00003 -0.03901 0.00508 -0.03433 0.68776 D39 -1.33106 0.00002 -0.03878 0.00473 -0.03421 -1.36527 D40 3.10308 0.00000 0.00101 -0.00064 0.00039 3.10347 D41 2.70184 -0.00001 -0.01039 -0.00213 -0.01248 2.68936 D42 -2.57835 0.00003 -0.03173 0.00240 -0.02966 -2.60801 D43 1.65167 0.00002 -0.03151 0.00204 -0.02953 1.62214 D44 -0.19737 -0.00001 0.00828 -0.00332 0.00506 -0.19231 D45 -0.59861 -0.00002 -0.00311 -0.00481 -0.00780 -0.60641 D46 -3.07454 -0.00001 0.07418 -0.01191 0.06202 -3.01252 D47 -0.37439 0.00001 0.01741 -0.00245 0.01499 -0.35940 D48 -0.22329 0.00001 0.00990 -0.00119 0.00868 -0.21462 D49 1.81804 -0.00001 -0.00338 0.00146 -0.00179 1.81625 D50 -0.53555 0.00001 0.02406 -0.00316 0.02086 -0.51469 D51 -1.32238 0.00000 -0.00355 0.00143 -0.00216 -1.32454 D52 -0.35145 0.00001 0.01750 -0.00315 0.01444 -0.33701 D53 -0.56955 0.00003 0.02432 -0.00385 0.02034 -0.54921 D54 -0.41845 0.00002 0.01681 -0.00259 0.01403 -0.40442 D55 1.62288 0.00001 0.00353 0.00006 0.00356 1.62645 D56 -0.73070 0.00003 0.03096 -0.00456 0.02621 -0.70449 D57 -1.51754 0.00001 0.00336 0.00003 0.00319 -1.51435 D58 -0.54660 0.00003 0.02440 -0.00456 0.01979 -0.52681 D59 -2.19368 0.00003 0.02083 -0.00394 0.01675 -2.17694 D60 -2.04259 0.00002 0.01332 -0.00268 0.01043 -2.03215 D61 -0.00125 0.00000 0.00004 -0.00004 -0.00003 -0.00129 D62 -2.35484 0.00003 0.02747 -0.00465 0.02262 -2.33222 D63 3.14151 0.00001 -0.00013 -0.00007 -0.00040 3.14111 D64 -2.17074 0.00003 0.02091 -0.00465 0.01620 -2.15455 D65 -0.78101 0.00004 0.02955 -0.00428 0.02500 -0.75601 D66 -0.62992 0.00003 0.02204 -0.00302 0.01869 -0.61122 D67 1.41142 0.00002 0.00877 -0.00038 0.00823 1.41964 D68 -0.94217 0.00004 0.03620 -0.00499 0.03087 -0.91129 D69 -1.72900 0.00002 0.00859 -0.00041 0.00786 -1.72115 D70 -0.75807 0.00004 0.02964 -0.00499 0.02446 -0.73362 D71 0.95085 0.00002 0.02091 -0.00394 0.01696 0.96781 D72 1.10194 0.00001 0.01340 -0.00268 0.01065 1.11260 D73 -3.13991 0.00000 0.00012 -0.00003 0.00019 -3.13972 D74 0.78969 0.00002 0.02755 -0.00465 0.02283 0.81252 D75 0.00285 0.00000 -0.00005 -0.00006 -0.00018 0.00267 D76 0.97379 0.00002 0.02099 -0.00464 0.01642 0.99020 D77 -0.57436 0.00003 0.02372 -0.00480 0.01874 -0.55563 D78 -0.42327 0.00002 0.01621 -0.00355 0.01243 -0.41084 D79 1.61807 0.00000 0.00294 -0.00090 0.00196 1.62003 D80 -0.73552 0.00003 0.03037 -0.00551 0.02461 -0.71091 D81 -1.52236 0.00001 0.00276 -0.00093 0.00159 -1.52077 D82 -0.55142 0.00003 0.02381 -0.00551 0.01819 -0.53323 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.076388 0.001800 NO RMS Displacement 0.013370 0.001200 NO Predicted change in Energy=-1.407043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030174 0.802802 0.207727 2 6 0 0.966938 1.601812 0.321086 3 6 0 0.896340 -1.338075 -0.310860 4 6 0 1.997514 -0.600150 -0.154374 5 1 0 3.042909 1.204511 0.393719 6 1 0 2.992500 -1.058850 -0.300119 7 6 0 -2.423754 0.383312 -0.258864 8 1 0 -2.615967 1.352450 0.220898 9 6 0 -2.749371 -0.772608 0.304184 10 1 0 -3.232015 -0.838438 1.288508 11 1 0 0.945889 -2.399927 -0.584649 12 1 0 1.063897 2.659218 0.598881 13 1 0 -2.557178 -1.741390 -0.176528 14 1 0 -1.942470 0.448441 -1.244413 15 1 0 -0.063498 1.260113 0.145626 16 1 0 -0.120783 -0.940664 -0.175992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334818 0.000000 3 C 2.477471 3.007869 0.000000 4 C 1.449295 2.477253 1.334768 0.000000 5 H 1.105258 2.114894 3.401314 2.156399 0.000000 6 H 2.156322 3.401164 2.114702 1.105280 2.367859 7 C 4.497906 3.649367 3.740175 4.530533 5.566385 8 H 4.678559 3.592969 4.456231 5.023711 5.663447 9 C 5.033415 4.410114 3.740219 4.772099 6.121072 10 H 5.617151 4.951963 4.455438 5.430162 6.659502 11 H 3.472896 4.103013 1.097700 2.128438 4.283302 12 H 2.129079 1.097579 4.102933 3.473113 2.464701 13 H 5.259692 4.883033 3.479583 4.695544 6.353305 14 H 4.244547 3.499387 3.481667 4.220331 5.301804 15 H 2.143934 1.099702 2.807178 2.792552 3.116795 16 H 2.795269 2.809699 1.100302 2.145600 3.864621 6 7 8 9 10 6 H 0.000000 7 C 5.605117 0.000000 8 H 6.127048 1.098337 0.000000 9 C 5.780674 1.326349 2.130869 0.000000 10 H 6.427822 2.130803 2.513821 1.098260 0.000000 11 H 2.463343 4.382586 5.236034 4.134384 4.837545 12 H 4.283893 4.251963 3.923253 5.138608 5.582477 13 H 5.592857 2.130479 3.119816 1.098435 1.848528 14 H 5.245716 1.098720 1.848774 2.130775 3.120044 15 H 3.862046 2.550137 2.555247 3.372092 3.968576 16 H 3.117997 2.657717 3.412013 2.677365 3.440200 11 12 13 14 15 11 H 0.000000 12 H 5.197078 0.000000 13 H 3.587717 5.751417 0.000000 14 H 4.109879 4.162153 2.512689 0.000000 15 H 3.866272 1.853094 3.915513 2.474178 0.000000 16 H 1.853170 3.868210 2.564602 2.527782 2.224891 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 -2.070673 -0.573401 0.111430 2 6 0 -1.110683 -1.500104 0.074285 3 6 0 -0.690188 1.473392 -0.095365 4 6 0 -1.871324 0.855205 -0.029283 5 1 0 -3.123443 -0.876976 0.256727 6 1 0 -2.804636 1.445246 -0.078536 7 6 0 2.399057 -0.614412 -0.389565 8 1 0 2.475681 -1.662634 -0.070656 9 6 0 2.864034 0.392278 0.338154 10 1 0 3.355879 0.245470 1.309086 11 1 0 -0.613034 2.563382 -0.199841 12 1 0 -1.332725 -2.569076 0.186870 13 1 0 2.787382 1.440298 0.018252 14 1 0 1.908640 -0.466884 -1.361631 15 1 0 -0.047503 -1.259113 -0.070339 16 1 0 0.272417 0.942543 -0.047869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8953469 1.4964750 1.1852584 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9714373317 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739300276881E-01 A.U. after 11 cycles Convg = 0.5130D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.07D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.37D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.25D-03 Max=2.46D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.90D-04 Max=3.08D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.50D-05 Max=4.40D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.23D-06 Max=6.37D-05 LinEq1: Iter= 6 NonCon= 47 RMS=9.83D-07 Max=4.82D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.87D-08 Max=4.18D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.19D-08 Max=6.43D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.53D-09 Max=8.78D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.000211102 0.000045652 0.000023070 2 6 -0.000265179 0.000082913 -0.000013660 3 6 -0.000284844 -0.000153642 -0.000045968 4 6 0.000258661 -0.000022516 -0.000010071 5 1 0.000005626 0.000034881 0.000013160 6 1 0.000013632 -0.000019751 -0.000002789 7 6 -0.000027979 -0.000174785 0.000023477 8 1 -0.000007163 0.000046973 0.000031216 9 6 0.000014923 0.000170601 -0.000037960 10 1 -0.000020281 -0.000012985 0.000049429 11 1 -0.000033371 -0.000078268 -0.000019091 12 1 -0.000036547 0.000092365 0.000026956 13 1 0.000021946 -0.000037247 -0.000030011 14 1 0.000022453 0.000006793 -0.000036924 15 1 0.000106305 0.000041537 0.000026866 16 1 0.000020715 -0.000022522 0.000002298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284844 RMS 0.000092129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222929 RMS 0.000037380 Search for a local minimum. Step number 43 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= 6.35D-07 DEPred=-1.41D-06 R=-4.51D-01 Trust test=-4.51D-01 RLast= 1.86D-01 DXMaxT set to 1.57D-01 ITU= -1 0 0 1 1 0 -1 0 1 0 -1 0 0 0 0 -1 -1 1 -1 1 ITU= -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 0 ITU= 1 1 0 Eigenvalues --- 0.00000 0.00003 0.00006 0.00010 0.00015 Eigenvalues --- 0.00053 0.00077 0.00530 0.00630 0.00691 Eigenvalues --- 0.00910 0.01001 0.01073 0.01196 0.01304 Eigenvalues --- 0.02788 0.02868 0.03308 0.03428 0.04401 Eigenvalues --- 0.05073 0.05090 0.05447 0.05677 0.06239 Eigenvalues --- 0.07055 0.07613 0.08446 0.19683 0.19961 Eigenvalues --- 0.26246 0.27824 0.30639 0.32434 0.33592 Eigenvalues --- 0.33817 0.34579 0.35416 0.43678 0.47834 Eigenvalues --- 0.57766 0.73867 Use linear search instead of GDIIS. RFO step: Lambda=-5.39321795D-06 EMin=-4.56173315D-06 Quintic linear search produced a step of -0.74876. Maximum step size ( 0.157) exceeded in Quadratic search. -- Step size scaled by 0.141 Iteration 1 RMS(Cart)= 0.03598999 RMS(Int)= 0.00158754 Iteration 2 RMS(Cart)= 0.00127819 RMS(Int)= 0.00076047 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00076047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52244 0.00019 0.00054 -0.00004 0.00210 2.52454 R2 2.73877 0.00022 0.00070 0.00003 0.00266 2.74143 R3 2.08864 0.00002 -0.00001 -0.00003 -0.00004 2.08859 R4 8.49981 0.00007 -0.00172 -0.00449 -0.00680 8.49301 R5 8.02103 0.00005 0.00145 0.00070 0.00188 8.02291 R6 6.89630 -0.00002 -0.00285 -0.00786 -0.01131 6.88499 R7 6.78973 -0.00005 0.00357 0.01150 0.01588 6.80561 R8 2.07412 0.00006 0.00045 -0.00003 0.00163 2.07576 R9 6.61288 -0.00003 0.01105 0.02807 0.03891 6.65179 R10 2.07814 -0.00007 -0.00011 0.00005 -0.00032 2.07782 R11 2.52235 0.00020 0.00062 -0.00004 0.00228 2.52463 R12 7.06799 -0.00004 0.00746 0.02260 0.02968 7.09767 R13 8.41956 0.00000 0.02427 0.06759 0.09114 8.51070 R14 2.07435 0.00006 0.00030 -0.00005 0.00115 2.07550 R15 6.57546 -0.00009 -0.00886 -0.02169 -0.02912 6.54634 R16 2.07927 -0.00002 -0.00011 -0.00008 -0.00038 2.07889 R17 2.08868 0.00002 -0.00001 -0.00002 -0.00004 2.08864 R18 9.01796 0.00006 -0.00108 -0.00100 -0.00275 9.01521 R19 8.87329 0.00006 -0.01352 -0.03491 -0.04875 8.82454 R20 2.07556 0.00005 0.00020 0.00000 0.00066 2.07622 R21 2.50644 -0.00006 -0.00013 -0.00001 -0.00034 2.50610 R22 8.03505 0.00001 -0.00375 -0.01063 -0.01476 8.02028 R23 2.07628 0.00005 0.00018 -0.00001 0.00065 2.07693 R24 4.81906 0.00005 -0.00269 -0.00798 -0.01094 4.80812 R25 2.07541 0.00005 0.00021 -0.00001 0.00077 2.07618 R26 7.81285 -0.00001 0.01787 0.05137 0.06903 7.88189 R27 2.07574 0.00004 0.00029 0.00001 0.00110 2.07684 R28 5.05949 -0.00001 0.00434 0.01354 0.01791 5.07739 A1 2.19287 0.00001 -0.00032 -0.00028 -0.00112 2.19175 A2 2.09210 -0.00002 0.00004 0.00021 0.00014 2.09224 A3 1.99822 0.00002 0.00028 0.00007 0.00097 1.99919 A4 1.43184 0.00000 0.00012 0.00138 0.00063 1.43247 A5 1.38230 0.00000 -0.00590 -0.01421 -0.02101 1.36129 A6 2.85313 -0.00002 -0.00043 -0.00146 -0.00167 2.85146 A7 2.80994 -0.00001 0.00678 0.01394 0.02134 2.83128 A8 2.41946 -0.00002 0.00239 0.00789 0.00823 2.42768 A9 2.12682 0.00003 0.00039 0.00002 0.00142 2.12824 A10 2.14936 -0.00003 -0.00021 -0.00006 -0.00066 2.14870 A11 1.73353 -0.00002 -0.00242 -0.00630 -0.00794 1.72558 A12 0.52679 0.00002 -0.00050 -0.00149 -0.00192 0.52487 A13 0.28235 0.00002 0.00121 0.00200 0.00258 0.28493 A14 2.09925 -0.00001 0.00646 0.01656 0.02281 2.12206 A15 2.00700 0.00000 -0.00019 0.00004 -0.00076 2.00624 A16 0.30838 0.00001 -0.00303 -0.00239 -0.00527 0.30311 A17 2.29208 -0.00004 -0.00959 -0.02471 -0.03463 2.25744 A18 2.12562 0.00004 0.00045 0.00016 0.00160 2.12723 A19 2.15146 -0.00006 -0.00033 -0.00037 -0.00117 2.15029 A20 1.81300 -0.00001 0.01018 0.02766 0.03735 1.85035 A21 0.40142 0.00000 -0.00312 -0.00858 -0.01176 0.38966 A22 0.34509 0.00002 -0.00716 -0.01988 -0.02700 0.31809 A23 1.51307 0.00000 0.00471 0.01322 0.01933 1.53240 A24 2.00610 0.00002 -0.00011 0.00021 -0.00043 2.00567 A25 0.49420 0.00002 -0.00404 -0.01136 -0.01623 0.47797 A26 2.19328 0.00000 -0.00012 -0.00034 -0.00042 2.19286 A27 1.99808 0.00002 0.00016 0.00011 0.00057 1.99865 A28 1.60419 -0.00002 -0.00503 -0.01342 -0.01903 1.58517 A29 1.83207 -0.00002 -0.00376 -0.00989 -0.01530 1.81677 A30 2.09182 -0.00002 -0.00004 0.00023 -0.00016 2.09166 A31 2.67505 0.00001 0.00466 0.01293 0.01785 2.69290 A32 2.45234 0.00000 0.00319 0.00892 0.01297 2.46530 A33 1.61650 0.00000 0.00434 0.01291 0.01725 1.63375 A34 1.85495 0.00002 -0.00564 -0.01462 -0.02064 1.83431 A35 0.48843 0.00003 0.00030 0.00037 0.00115 0.48958 A36 0.26531 0.00002 -0.00016 -0.00093 -0.00067 0.26464 A37 2.03938 0.00004 -0.00979 -0.02636 -0.03716 2.00222 A38 2.14194 0.00000 -0.00014 0.00000 -0.00052 2.14142 A39 1.14080 -0.00002 0.00134 0.00465 0.00754 1.14834 A40 2.00003 0.00001 -0.00009 -0.00011 -0.00031 1.99972 A41 1.35851 -0.00002 0.00347 0.01000 0.01382 1.37233 A42 2.19225 0.00004 -0.01458 -0.03833 -0.05456 2.13769 A43 2.14121 -0.00001 0.00023 0.00011 0.00083 2.14205 A44 2.04826 0.00003 -0.00890 -0.02616 -0.03580 2.01246 A45 1.35914 0.00000 0.01176 0.03015 0.04216 1.40131 A46 0.22316 0.00001 0.00054 0.00135 0.00200 0.22516 A47 1.28332 0.00000 0.00525 0.01601 0.02146 1.30479 A48 1.39251 0.00004 -0.00274 -0.00630 -0.01056 1.38196 A49 1.24877 0.00002 -0.00006 0.00018 -0.00065 1.24812 A50 2.12402 0.00000 0.00663 0.01868 0.02514 2.14916 A51 0.46125 0.00003 0.00038 0.00051 0.00128 0.46252 A52 0.13002 0.00002 0.00357 0.00922 0.01319 0.14321 A53 2.14194 -0.00002 0.00039 -0.00001 0.00136 2.14330 A54 1.60315 0.00005 -0.00720 -0.01786 -0.02719 1.57595 A55 2.14112 0.00003 -0.00032 0.00006 -0.00112 2.14000 A56 1.30523 0.00003 -0.00042 0.00014 -0.00167 1.30356 A57 2.16745 -0.00001 0.01715 0.04551 0.06282 2.23027 A58 2.00012 -0.00001 -0.00007 -0.00005 -0.00024 1.99989 A59 2.19992 0.00001 0.01036 0.02764 0.03849 2.23841 A60 0.93027 -0.00003 -0.00843 -0.02289 -0.02901 0.90127 A61 0.34591 0.00001 -0.00334 -0.00935 -0.01280 0.33311 A62 1.26020 -0.00002 -0.00870 -0.02362 -0.03199 1.22820 D1 0.11048 0.00002 -0.00587 -0.02530 -0.03192 0.07856 D2 -3.14021 0.00000 -0.00001 0.00015 -0.00008 -3.14029 D3 0.00053 0.00000 0.00013 -0.00003 0.00033 0.00086 D4 -3.03496 0.00002 -0.00622 -0.02585 -0.03312 -3.06807 D5 -0.00247 0.00000 -0.00036 -0.00040 -0.00128 -0.00375 D6 3.13827 0.00001 -0.00022 -0.00058 -0.00086 3.13741 D7 -0.11333 0.00001 -0.00812 -0.01672 -0.02474 -0.13807 D8 3.03227 0.00001 -0.00782 -0.01616 -0.02388 3.00839 D9 -0.18530 0.00001 -0.00881 -0.01760 -0.02620 -0.21150 D10 -0.14116 0.00001 -0.01563 -0.03529 -0.05110 -0.19226 D11 3.03193 0.00001 -0.00778 -0.01619 -0.02360 3.00833 D12 -0.10565 0.00000 -0.00748 -0.01564 -0.02274 -0.12839 D13 2.95996 0.00001 -0.00848 -0.01707 -0.02506 2.93490 D14 3.00409 0.00001 -0.01529 -0.03477 -0.04996 2.95414 D15 -0.10830 0.00001 -0.00495 -0.01375 -0.01843 -0.12674 D16 3.03729 0.00001 -0.00465 -0.01319 -0.01757 3.01972 D17 -0.18027 0.00001 -0.00565 -0.01462 -0.01989 -0.20017 D18 -0.13614 0.00001 -0.01246 -0.03232 -0.04479 -0.18093 D19 -0.35185 0.00001 -0.00383 -0.01097 -0.01373 -0.36557 D20 2.79375 0.00000 -0.00353 -0.01042 -0.01286 2.78089 D21 -0.42382 0.00001 -0.00453 -0.01185 -0.01518 -0.43900 D22 -0.37968 0.00001 -0.01134 -0.02955 -0.04008 -0.41977 D23 2.92248 -0.00003 0.02711 0.07038 0.09829 3.02077 D24 0.73648 -0.00003 0.02707 0.06918 0.09772 0.83420 D25 -3.13840 0.00000 0.00161 0.00158 0.00319 -3.13521 D26 -3.12647 0.00000 0.00985 0.00950 0.01964 -3.10684 D27 -0.21478 -0.00001 0.03614 0.07819 0.11469 -0.10009 D28 -2.40078 -0.00001 0.03609 0.07700 0.11413 -2.28665 D29 0.00753 0.00002 0.01063 0.00940 0.01960 0.02712 D30 0.01945 0.00002 0.01888 0.01732 0.03605 0.05550 D31 -2.02552 0.00002 -0.01785 -0.05192 -0.06976 -2.09528 D32 -0.39817 0.00000 0.00620 0.01810 0.02454 -0.37363 D33 2.73922 0.00001 0.00589 0.01751 0.02364 2.76286 D34 -3.13889 0.00000 0.00002 0.00021 0.00003 -3.13887 D35 -0.00150 0.00001 -0.00030 -0.00037 -0.00088 -0.00238 D36 -0.00014 0.00001 -0.00024 0.00005 -0.00077 -0.00091 D37 3.13725 0.00001 -0.00056 -0.00053 -0.00168 3.13558 D38 0.68776 -0.00003 0.02571 0.06560 0.09285 0.78061 D39 -1.36527 -0.00002 0.02561 0.06652 0.09271 -1.27256 D40 3.10347 0.00000 -0.00029 -0.00012 -0.00048 3.10299 D41 2.68936 0.00002 0.00934 0.02949 0.03873 2.72810 D42 -2.60801 -0.00003 0.02221 0.05869 0.08223 -2.52578 D43 1.62214 -0.00001 0.02211 0.05961 0.08209 1.70423 D44 -0.19231 0.00001 -0.00379 -0.00703 -0.01110 -0.20341 D45 -0.60641 0.00003 0.00584 0.02258 0.02812 -0.57830 D46 -3.01252 0.00001 -0.04644 -0.11929 -0.16465 3.10601 D47 -0.35940 -0.00002 -0.01122 -0.02854 -0.03963 -0.39903 D48 -0.21462 -0.00001 -0.00650 -0.01669 -0.02286 -0.23747 D49 1.81625 0.00001 0.00134 0.00564 0.00664 1.82289 D50 -0.51469 -0.00002 -0.01562 -0.03974 -0.05486 -0.56955 D51 -1.32454 0.00000 0.00162 0.00569 0.00764 -1.31690 D52 -0.33701 -0.00002 -0.01081 -0.02740 -0.03850 -0.37551 D53 -0.54921 -0.00003 -0.01523 -0.03995 -0.05459 -0.60380 D54 -0.40442 -0.00002 -0.01050 -0.02809 -0.03782 -0.44224 D55 1.62645 -0.00001 -0.00267 -0.00576 -0.00832 1.61812 D56 -0.70449 -0.00003 -0.01962 -0.05114 -0.06983 -0.77432 D57 -1.51435 -0.00001 -0.00239 -0.00571 -0.00732 -1.52166 D58 -0.52681 -0.00003 -0.01482 -0.03880 -0.05346 -0.58028 D59 -2.17694 -0.00003 -0.01254 -0.03424 -0.04618 -2.22312 D60 -2.03215 -0.00002 -0.00781 -0.02239 -0.02941 -2.06156 D61 -0.00129 0.00000 0.00002 -0.00006 0.00009 -0.00120 D62 -2.33222 -0.00003 -0.01693 -0.04544 -0.06142 -2.39364 D63 3.14111 -0.00001 0.00030 -0.00001 0.00109 -3.14099 D64 -2.15455 -0.00003 -0.01213 -0.03310 -0.04505 -2.19960 D65 -0.75601 -0.00004 -0.01872 -0.04877 -0.06607 -0.82208 D66 -0.61122 -0.00003 -0.01400 -0.03691 -0.04930 -0.66052 D67 1.41964 -0.00002 -0.00616 -0.01458 -0.01980 1.39984 D68 -0.91129 -0.00004 -0.02312 -0.05996 -0.08130 -0.99260 D69 -1.72115 -0.00002 -0.00588 -0.01453 -0.01880 -1.73994 D70 -0.73362 -0.00004 -0.01831 -0.04762 -0.06494 -0.79856 D71 0.96781 -0.00002 -0.01270 -0.03421 -0.04678 0.92103 D72 1.11260 -0.00001 -0.00798 -0.02235 -0.03001 1.08259 D73 -3.13972 0.00001 -0.00014 -0.00002 -0.00051 -3.14024 D74 0.81252 -0.00002 -0.01710 -0.04540 -0.06202 0.75051 D75 0.00267 0.00000 0.00014 0.00003 0.00049 0.00316 D76 0.99020 -0.00002 -0.01229 -0.03306 -0.04566 0.94455 D77 -0.55563 -0.00003 -0.01403 -0.03866 -0.05236 -0.60798 D78 -0.41084 -0.00002 -0.00931 -0.02681 -0.03559 -0.44643 D79 1.62003 0.00000 -0.00147 -0.00448 -0.00609 1.61394 D80 -0.71091 -0.00003 -0.01843 -0.04986 -0.06759 -0.77850 D81 -1.52077 -0.00001 -0.00119 -0.00443 -0.00508 -1.52585 D82 -0.53323 -0.00003 -0.01362 -0.03752 -0.05123 -0.58446 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.209048 0.001800 NO RMS Displacement 0.036517 0.001200 NO Predicted change in Energy=-3.230187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022029 0.796028 0.230502 2 6 0 0.952582 1.587430 0.351649 3 6 0 0.903476 -1.339785 -0.348489 4 6 0 2.000001 -0.596172 -0.176721 5 1 0 3.029920 1.195887 0.444545 6 1 0 2.997917 -1.040876 -0.344069 7 6 0 -2.421686 0.373645 -0.292763 8 1 0 -2.634569 1.370801 0.116474 9 6 0 -2.739751 -0.745059 0.344468 10 1 0 -3.236294 -0.751209 1.324508 11 1 0 0.958904 -2.392474 -0.656792 12 1 0 1.038718 2.636869 0.664438 13 1 0 -2.525663 -1.741855 -0.065904 14 1 0 -1.926076 0.378413 -1.273725 15 1 0 -0.072920 1.246614 0.148756 16 1 0 -0.115461 -0.955702 -0.192050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335931 0.000000 3 C 2.479534 3.010181 0.000000 4 C 1.450701 2.478786 1.335976 0.000000 5 H 1.105236 2.115956 3.402984 2.158282 0.000000 6 H 2.157940 3.402266 2.115668 1.105262 2.371929 7 C 4.494309 3.643382 3.741076 4.528281 5.562348 8 H 4.693322 3.601373 4.481208 5.043232 5.676677 9 C 5.006244 4.367365 3.755927 4.770645 6.088217 10 H 5.589342 4.895137 4.503669 5.449451 6.620495 11 H 3.476214 4.105682 1.098306 2.130975 4.287002 12 H 2.131642 1.098443 4.105860 3.476228 2.467725 13 H 5.216341 4.832875 3.464175 4.669744 6.305188 14 H 4.245543 3.519977 3.437241 4.191338 5.308730 15 H 2.144417 1.099535 2.808925 2.792633 3.117320 16 H 2.795706 2.811378 1.100103 2.145852 3.863679 6 7 8 9 10 6 H 0.000000 7 C 5.601393 0.000000 8 H 6.144362 1.098688 0.000000 9 C 5.786400 1.326170 2.130706 0.000000 10 H 6.460143 2.131771 2.514825 1.098668 0.000000 11 H 2.466209 4.383185 5.260534 4.170916 4.921278 12 H 4.287348 4.244151 3.923803 5.081008 5.494587 13 H 5.574826 2.130168 3.119896 1.099019 1.849222 14 H 5.208104 1.099062 1.849175 2.131385 3.121462 15 H 3.860768 2.544350 2.564861 3.334224 3.921813 16 H 3.118251 2.663828 3.442921 2.686841 3.475825 11 12 13 14 15 11 H 0.000000 12 H 5.200606 0.000000 13 H 3.593697 5.693104 0.000000 14 H 4.047410 4.200845 2.512742 0.000000 15 H 3.867367 1.853234 3.872076 2.492270 0.000000 16 H 1.853256 3.869401 2.538311 2.495637 2.228936 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 -2.056657 -0.592082 0.123626 2 6 0 -1.081527 -1.503990 0.076153 3 6 0 -0.710405 1.477932 -0.101616 4 6 0 -1.881965 0.839416 -0.033947 5 1 0 -3.101457 -0.911463 0.290768 6 1 0 -2.825052 1.412582 -0.094537 7 6 0 2.402837 -0.569683 -0.434250 8 1 0 2.505722 -1.640663 -0.211694 9 6 0 2.848125 0.377265 0.380448 10 1 0 3.348775 0.155850 1.333022 11 1 0 -0.649948 2.568245 -0.219249 12 1 0 -1.282265 -2.576520 0.202492 13 1 0 2.743994 1.448225 0.156744 14 1 0 1.903261 -0.346855 -1.387512 15 1 0 -0.025747 -1.246254 -0.090817 16 1 0 0.260270 0.963709 -0.041700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8753045 1.4995399 1.1921599 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9911148418 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739352700393E-01 A.U. after 12 cycles Convg = 0.2498D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.05D-01 Max=3.62D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.24D-03 Max=2.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.73D-04 Max=2.94D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.32D-05 Max=4.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.23D-06 Max=5.83D-05 LinEq1: Iter= 6 NonCon= 46 RMS=9.89D-07 Max=5.45D-06 LinEq1: Iter= 7 NonCon= 5 RMS=9.14D-08 Max=4.40D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.24D-08 Max=6.80D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=8.98D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.41 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.001162625 -0.000148770 -0.000186203 2 6 0.001064685 -0.000466004 0.000013939 3 6 0.001127370 0.000618897 0.000168235 4 6 -0.001076422 0.000114593 0.000083632 5 1 -0.000089766 -0.000099880 -0.000021886 6 1 -0.000061829 0.000092392 0.000015200 7 6 0.000023648 0.000304843 0.000005930 8 1 0.000023352 -0.000131906 -0.000096957 9 6 0.000043658 -0.000435612 0.000021148 10 1 0.000112053 0.000062787 -0.000259625 11 1 0.000125298 0.000429800 0.000119853 12 1 0.000095707 -0.000560621 -0.000172375 13 1 -0.000108412 0.000236795 0.000144076 14 1 -0.000108602 -0.000034113 0.000184636 15 1 0.000012228 -0.000022032 -0.000009564 16 1 -0.000020343 0.000038828 -0.000010040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162625 RMS 0.000375135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000975644 RMS 0.000168432 Search for a local minimum. Step number 44 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. DE= 5.88D-06 DEPred=-3.23D-06 R=-1.82D+00 Trust test=-1.82D+00 RLast= 3.07D-01 DXMaxT set to 7.84D-02 ITU= -1 -1 0 0 1 1 0 -1 0 1 0 -1 0 0 0 0 -1 -1 1 -1 ITU= 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 1 ITU= 0 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01284133 RMS(Int)= 0.00005901 Iteration 2 RMS(Cart)= 0.00003536 RMS(Int)= 0.00002295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52454 -0.00098 0.00000 -0.05000 -0.04993 2.47461 R2 2.74143 -0.00097 0.00000 -0.04966 -0.04962 2.69181 R3 2.08859 -0.00012 0.00000 -0.00626 -0.00626 2.08233 R4 8.49301 -0.00037 0.00000 -0.01908 -0.01914 8.47388 R5 8.02291 -0.00028 0.00000 -0.01447 -0.01453 8.00838 R6 6.88499 0.00009 0.00000 0.00449 0.00452 6.88952 R7 6.80561 0.00023 0.00000 0.01162 0.01164 6.81725 R8 2.07576 -0.00038 0.00000 -0.01931 -0.01931 2.05644 R9 6.65179 0.00010 0.00000 0.00502 0.00502 6.65681 R10 2.07782 0.00005 0.00000 0.00232 0.00234 2.08016 R11 2.52463 -0.00085 0.00000 -0.04336 -0.04327 2.48136 R12 7.09767 0.00015 0.00000 0.00792 0.00796 7.10563 R13 8.51070 -0.00006 0.00000 -0.00288 -0.00287 8.50783 R14 2.07550 -0.00032 0.00000 -0.01659 -0.01659 2.05891 R15 6.54634 0.00039 0.00000 0.02021 0.02019 6.56654 R16 2.07889 0.00003 0.00000 0.00176 0.00179 2.08068 R17 2.08864 -0.00010 0.00000 -0.00488 -0.00488 2.08376 R18 9.01521 -0.00031 0.00000 -0.01587 -0.01592 8.99929 R19 8.82454 -0.00028 0.00000 -0.01431 -0.01433 8.81021 R20 2.07622 -0.00017 0.00000 -0.00881 -0.00881 2.06741 R21 2.50610 -0.00011 0.00000 -0.00541 -0.00540 2.50070 R22 8.02028 -0.00011 0.00000 -0.00585 -0.00584 8.01444 R23 2.07693 -0.00024 0.00000 -0.01238 -0.01239 2.06453 R24 4.80812 0.00004 0.00000 0.00225 0.00226 4.81039 R25 2.07618 -0.00023 0.00000 -0.01186 -0.01187 2.06432 R26 7.88189 0.00000 0.00000 -0.00006 -0.00004 7.88185 R27 2.07684 -0.00021 0.00000 -0.01090 -0.01090 2.06594 R28 5.07739 0.00008 0.00000 0.00389 0.00392 5.08132 A1 2.19175 -0.00002 0.00000 -0.00084 -0.00089 2.19086 A2 2.09224 0.00005 0.00000 0.00245 0.00248 2.09472 A3 1.99919 -0.00003 0.00000 -0.00161 -0.00160 1.99759 A4 1.43247 0.00001 0.00000 0.00076 0.00075 1.43322 A5 1.36129 -0.00001 0.00000 -0.00042 -0.00044 1.36085 A6 2.85146 0.00002 0.00000 0.00087 0.00087 2.85233 A7 2.83128 0.00003 0.00000 0.00161 0.00161 2.83289 A8 2.42768 0.00012 0.00000 0.00616 0.00617 2.43385 A9 2.12824 -0.00017 0.00000 -0.00869 -0.00870 2.11954 A10 2.14870 0.00017 0.00000 0.00883 0.00885 2.15755 A11 1.72558 0.00005 0.00000 0.00267 0.00267 1.72825 A12 0.52487 -0.00007 0.00000 -0.00370 -0.00369 0.52118 A13 0.28493 -0.00006 0.00000 -0.00325 -0.00325 0.28168 A14 2.12206 0.00004 0.00000 0.00196 0.00196 2.12402 A15 2.00624 0.00000 0.00000 -0.00014 -0.00015 2.00609 A16 0.30311 -0.00002 0.00000 -0.00093 -0.00092 0.30219 A17 2.25744 0.00013 0.00000 0.00672 0.00673 2.26417 A18 2.12723 -0.00016 0.00000 -0.00834 -0.00834 2.11889 A19 2.15029 0.00023 0.00000 0.01201 0.01203 2.16232 A20 1.85035 0.00004 0.00000 0.00192 0.00190 1.85225 A21 0.38966 -0.00002 0.00000 -0.00108 -0.00109 0.38857 A22 0.31809 -0.00009 0.00000 -0.00450 -0.00449 0.31361 A23 1.53240 0.00004 0.00000 0.00198 0.00197 1.53436 A24 2.00567 -0.00007 0.00000 -0.00366 -0.00369 2.00198 A25 0.47797 -0.00011 0.00000 -0.00566 -0.00567 0.47230 A26 2.19286 -0.00002 0.00000 -0.00082 -0.00084 2.19202 A27 1.99865 -0.00005 0.00000 -0.00277 -0.00277 1.99588 A28 1.58517 0.00005 0.00000 0.00255 0.00255 1.58772 A29 1.81677 0.00003 0.00000 0.00175 0.00176 1.81853 A30 2.09166 0.00007 0.00000 0.00359 0.00361 2.09527 A31 2.69290 0.00000 0.00000 0.00009 0.00008 2.69298 A32 2.46530 0.00002 0.00000 0.00092 0.00091 2.46621 A33 1.63375 -0.00003 0.00000 -0.00143 -0.00142 1.63233 A34 1.83431 -0.00002 0.00000 -0.00113 -0.00113 1.83318 A35 0.48958 -0.00016 0.00000 -0.00798 -0.00796 0.48161 A36 0.26464 -0.00010 0.00000 -0.00515 -0.00513 0.25950 A37 2.00222 -0.00012 0.00000 -0.00630 -0.00627 1.99595 A38 2.14142 0.00000 0.00000 0.00010 0.00008 2.14150 A39 1.14834 0.00012 0.00000 0.00599 0.00601 1.15435 A40 1.99972 -0.00003 0.00000 -0.00141 -0.00140 1.99831 A41 1.37233 0.00007 0.00000 0.00334 0.00335 1.37568 A42 2.13769 -0.00017 0.00000 -0.00851 -0.00849 2.12920 A43 2.14205 0.00003 0.00000 0.00131 0.00133 2.14337 A44 2.01246 -0.00012 0.00000 -0.00608 -0.00605 2.00641 A45 1.40131 0.00001 0.00000 0.00051 0.00050 1.40180 A46 0.22516 -0.00006 0.00000 -0.00284 -0.00284 0.22232 A47 1.30479 0.00002 0.00000 0.00105 0.00104 1.30583 A48 1.38196 -0.00017 0.00000 -0.00850 -0.00847 1.37349 A49 1.24812 -0.00008 0.00000 -0.00404 -0.00404 1.24408 A50 2.14916 -0.00002 0.00000 -0.00107 -0.00108 2.14808 A51 0.46252 -0.00014 0.00000 -0.00692 -0.00690 0.45562 A52 0.14321 -0.00006 0.00000 -0.00332 -0.00329 0.13992 A53 2.14330 0.00009 0.00000 0.00478 0.00480 2.14810 A54 1.57595 -0.00022 0.00000 -0.01137 -0.01135 1.56460 A55 2.14000 -0.00014 0.00000 -0.00738 -0.00739 2.13261 A56 1.30356 -0.00013 0.00000 -0.00687 -0.00683 1.29672 A57 2.23027 0.00002 0.00000 0.00119 0.00115 2.23143 A58 1.99989 0.00005 0.00000 0.00259 0.00259 2.00247 A59 2.23841 -0.00004 0.00000 -0.00208 -0.00209 2.23632 A60 0.90127 0.00015 0.00000 0.00756 0.00756 0.90882 A61 0.33311 -0.00007 0.00000 -0.00372 -0.00372 0.32939 A62 1.22820 0.00008 0.00000 0.00403 0.00402 1.23222 D1 0.07856 -0.00007 0.00000 -0.00336 -0.00337 0.07519 D2 -3.14029 0.00000 0.00000 -0.00013 -0.00013 -3.14043 D3 0.00086 0.00001 0.00000 0.00034 0.00034 0.00120 D4 -3.06807 -0.00008 0.00000 -0.00435 -0.00437 -3.07244 D5 -0.00375 -0.00002 0.00000 -0.00112 -0.00113 -0.00487 D6 3.13741 -0.00001 0.00000 -0.00065 -0.00065 3.13676 D7 -0.13807 -0.00003 0.00000 -0.00160 -0.00161 -0.13968 D8 3.00839 -0.00001 0.00000 -0.00061 -0.00061 3.00778 D9 -0.21150 -0.00003 0.00000 -0.00134 -0.00135 -0.21284 D10 -0.19226 -0.00003 0.00000 -0.00173 -0.00174 -0.19401 D11 3.00833 -0.00001 0.00000 -0.00066 -0.00067 3.00766 D12 -0.12839 0.00001 0.00000 0.00032 0.00033 -0.12807 D13 2.93490 -0.00001 0.00000 -0.00041 -0.00041 2.93449 D14 2.95414 -0.00002 0.00000 -0.00080 -0.00081 2.95333 D15 -0.12674 -0.00003 0.00000 -0.00169 -0.00170 -0.12844 D16 3.01972 -0.00001 0.00000 -0.00070 -0.00070 3.01902 D17 -0.20017 -0.00003 0.00000 -0.00144 -0.00144 -0.20161 D18 -0.18093 -0.00004 0.00000 -0.00183 -0.00184 -0.18277 D19 -0.36557 -0.00001 0.00000 -0.00034 -0.00035 -0.36592 D20 2.78089 0.00001 0.00000 0.00064 0.00065 2.78154 D21 -0.43900 0.00000 0.00000 -0.00009 -0.00009 -0.43909 D22 -0.41977 -0.00001 0.00000 -0.00048 -0.00048 -0.42025 D23 3.02077 0.00014 0.00000 0.00713 0.00716 3.02793 D24 0.83420 0.00015 0.00000 0.00787 0.00791 0.84211 D25 -3.13521 0.00000 0.00000 -0.00018 -0.00018 -3.13539 D26 -3.10684 -0.00001 0.00000 -0.00040 -0.00040 -3.10724 D27 -0.10009 0.00008 0.00000 0.00394 0.00395 -0.09613 D28 -2.28665 0.00009 0.00000 0.00468 0.00470 -2.28195 D29 0.02712 -0.00007 0.00000 -0.00337 -0.00338 0.02374 D30 0.05550 -0.00007 0.00000 -0.00359 -0.00361 0.05189 D31 -2.09528 -0.00010 0.00000 -0.00519 -0.00522 -2.10050 D32 -0.37363 0.00000 0.00000 0.00017 0.00016 -0.37346 D33 2.76286 -0.00002 0.00000 -0.00089 -0.00090 2.76196 D34 -3.13887 -0.00002 0.00000 -0.00102 -0.00102 -3.13989 D35 -0.00238 -0.00004 0.00000 -0.00207 -0.00209 -0.00447 D36 -0.00091 -0.00002 0.00000 -0.00089 -0.00089 -0.00179 D37 3.13558 -0.00004 0.00000 -0.00194 -0.00195 3.13363 D38 0.78061 0.00016 0.00000 0.00837 0.00843 0.78904 D39 -1.27256 0.00010 0.00000 0.00489 0.00491 -1.26765 D40 3.10299 0.00000 0.00000 0.00010 0.00010 3.10308 D41 2.72810 -0.00006 0.00000 -0.00328 -0.00329 2.72481 D42 -2.52578 0.00013 0.00000 0.00658 0.00662 -2.51916 D43 1.70423 0.00006 0.00000 0.00310 0.00311 1.70734 D44 -0.20341 -0.00003 0.00000 -0.00169 -0.00171 -0.20511 D45 -0.57830 -0.00010 0.00000 -0.00508 -0.00509 -0.58339 D46 3.10601 -0.00005 0.00000 -0.00256 -0.00260 3.10341 D47 -0.39903 0.00008 0.00000 0.00424 0.00427 -0.39476 D48 -0.23747 0.00004 0.00000 0.00188 0.00191 -0.23556 D49 1.82289 -0.00004 0.00000 -0.00180 -0.00179 1.82110 D50 -0.56955 0.00008 0.00000 0.00402 0.00405 -0.56550 D51 -1.31690 -0.00001 0.00000 -0.00073 -0.00074 -1.31764 D52 -0.37551 0.00008 0.00000 0.00418 0.00420 -0.37131 D53 -0.60380 0.00015 0.00000 0.00790 0.00794 -0.59585 D54 -0.44224 0.00011 0.00000 0.00554 0.00558 -0.43666 D55 1.61812 0.00004 0.00000 0.00186 0.00188 1.62000 D56 -0.77432 0.00015 0.00000 0.00769 0.00772 -0.76660 D57 -1.52166 0.00006 0.00000 0.00294 0.00293 -1.51874 D58 -0.58028 0.00015 0.00000 0.00784 0.00787 -0.57241 D59 -2.22312 0.00013 0.00000 0.00684 0.00687 -2.21625 D60 -2.06156 0.00009 0.00000 0.00448 0.00451 -2.05706 D61 -0.00120 0.00002 0.00000 0.00080 0.00080 -0.00040 D62 -2.39364 0.00013 0.00000 0.00663 0.00665 -2.38699 D63 -3.14099 0.00004 0.00000 0.00188 0.00185 -3.13913 D64 -2.19960 0.00013 0.00000 0.00678 0.00680 -2.19280 D65 -0.82208 0.00020 0.00000 0.01009 0.01011 -0.81196 D66 -0.66052 0.00015 0.00000 0.00773 0.00775 -0.65277 D67 1.39984 0.00008 0.00000 0.00405 0.00405 1.40389 D68 -0.99260 0.00019 0.00000 0.00988 0.00989 -0.98271 D69 -1.73994 0.00010 0.00000 0.00513 0.00510 -1.73485 D70 -0.79856 0.00020 0.00000 0.01003 0.01004 -0.78851 D71 0.92103 0.00010 0.00000 0.00531 0.00535 0.92638 D72 1.08259 0.00006 0.00000 0.00295 0.00298 1.08557 D73 -3.14024 -0.00001 0.00000 -0.00073 -0.00072 -3.14096 D74 0.75051 0.00010 0.00000 0.00510 0.00513 0.75563 D75 0.00316 0.00001 0.00000 0.00034 0.00033 0.00349 D76 0.94455 0.00010 0.00000 0.00525 0.00528 0.94983 D77 -0.60798 0.00014 0.00000 0.00717 0.00721 -0.60077 D78 -0.44643 0.00009 0.00000 0.00481 0.00485 -0.44158 D79 1.61394 0.00002 0.00000 0.00114 0.00114 1.61508 D80 -0.77850 0.00014 0.00000 0.00696 0.00699 -0.77151 D81 -1.52585 0.00004 0.00000 0.00221 0.00220 -1.52365 D82 -0.58446 0.00014 0.00000 0.00711 0.00714 -0.57732 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.073437 0.001800 NO RMS Displacement 0.012844 0.001200 NO Predicted change in Energy=-2.789087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.010804 0.784852 0.227991 2 6 0 0.962061 1.559865 0.347598 3 6 0 0.910293 -1.311232 -0.342786 4 6 0 1.988798 -0.581416 -0.174338 5 1 0 3.016550 1.181484 0.441038 6 1 0 2.985549 -1.022280 -0.341737 7 6 0 -2.423302 0.369192 -0.295282 8 1 0 -2.632160 1.364864 0.107099 9 6 0 -2.742013 -0.742854 0.347315 10 1 0 -3.234457 -0.747722 1.322399 11 1 0 0.973096 -2.354155 -0.651711 12 1 0 1.056102 2.598008 0.660083 13 1 0 -2.527308 -1.733740 -0.061637 14 1 0 -1.931302 0.368894 -1.270732 15 1 0 -0.067711 1.227274 0.145966 16 1 0 -0.113874 -0.938479 -0.186440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309509 0.000000 3 C 2.435257 2.953389 0.000000 4 C 1.424444 2.431397 1.313080 0.000000 5 H 1.101921 2.091131 3.356238 2.131379 0.000000 6 H 2.130832 3.352188 2.095276 1.102677 2.338862 7 C 4.484182 3.645776 3.733489 4.514965 5.549232 8 H 4.680614 3.607532 4.462383 5.021998 5.661543 9 C 4.993736 4.361499 3.760137 4.762221 6.072307 10 H 5.573085 4.887326 4.502148 5.436016 6.601039 11 H 3.421122 4.039591 1.089526 2.098128 4.227357 12 H 2.094205 1.088224 4.038460 3.416857 2.428555 13 H 5.198236 4.815704 3.474861 4.662163 6.283755 14 H 4.237852 3.522634 3.429077 4.179994 5.298273 15 H 2.126662 1.100773 2.763943 2.757386 3.098682 16 H 2.766926 2.772103 1.101048 2.132808 3.832431 6 7 8 9 10 6 H 0.000000 7 C 5.585161 0.000000 8 H 6.120341 1.094027 0.000000 9 C 5.775624 1.323312 2.124205 0.000000 10 H 6.444626 2.126584 2.510525 1.092389 0.000000 11 H 2.433093 4.367973 5.234957 4.170897 4.917443 12 H 4.222901 4.241060 3.928067 5.068023 5.481009 13 H 5.565629 2.118426 3.104966 1.093250 1.840611 14 H 5.193632 1.092505 1.838907 2.123985 3.109561 15 H 3.823708 2.545548 2.568432 3.327737 3.913168 16 H 3.104442 2.656184 3.425394 2.688918 3.471458 11 12 13 14 15 11 H 0.000000 12 H 5.123632 0.000000 13 H 3.603600 5.667957 0.000000 14 H 4.029108 4.197806 2.497639 0.000000 15 H 3.813948 1.845585 3.854908 2.493355 0.000000 16 H 1.844484 3.819972 2.544146 2.487560 2.191600 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 -2.045095 -0.582205 0.123318 2 6 0 -1.088384 -1.475230 0.078337 3 6 0 -0.721942 1.449785 -0.101989 4 6 0 -1.873833 0.823008 -0.035066 5 1 0 -3.087275 -0.898752 0.290322 6 1 0 -2.816412 1.391898 -0.096758 7 6 0 2.404043 -0.564081 -0.435902 8 1 0 2.503472 -1.631756 -0.218923 9 6 0 2.848983 0.376127 0.382139 10 1 0 3.345553 0.155690 1.329841 11 1 0 -0.670328 2.531386 -0.222580 12 1 0 -1.295306 -2.535777 0.207390 13 1 0 2.743167 1.440910 0.158011 14 1 0 1.908487 -0.338574 -1.383075 15 1 0 -0.029382 -1.225954 -0.089228 16 1 0 0.255391 0.946508 -0.040022 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0289702 1.5017776 1.2027052 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6208296408 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.768341943527E-01 A.U. after 10 cycles Convg = 0.6484D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.97D-01 Max=3.50D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.86D-02 Max=2.33D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.06D-03 Max=2.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.27D-04 Max=2.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.45D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.29D-06 Max=5.88D-05 LinEq1: Iter= 6 NonCon= 45 RMS=9.05D-07 Max=6.06D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.42D-08 Max=4.20D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.16D-08 Max=6.94D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.46D-09 Max=8.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 50.13 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.029435064 0.001270778 0.003075488 2 6 -0.031584530 0.020861991 0.002936080 3 6 -0.027541231 -0.017281842 -0.003846061 4 6 0.025575890 -0.006142949 -0.002572408 5 1 0.004096410 0.001983436 0.001053478 6 1 0.003301984 -0.002183633 -0.000875085 7 6 -0.000223413 0.002238999 0.000716126 8 1 -0.000732747 0.003157943 0.001223705 9 6 0.000317893 -0.001322090 -0.000382062 10 1 -0.001904089 0.000172496 0.003672756 11 1 -0.001071322 -0.007064891 -0.002002521 12 1 -0.001151072 0.008081454 0.002206990 13 1 0.000496301 -0.004119395 -0.001104587 14 1 0.002010815 -0.000112963 -0.004130362 15 1 -0.000598576 0.000411210 0.000015527 16 1 -0.000427376 0.000049455 0.000012936 ------------------------------------------------------------------- Cartesian Forces: Max 0.031584530 RMS 0.009499123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028491002 RMS 0.004262566 Search for a local minimum. Step number 45 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 -1 -1 0 0 1 1 0 -1 0 1 0 -1 0 0 0 0 -1 -1 1 ITU= -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 1 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Quintic linear search produced a step of -0.99086. Iteration 1 RMS(Cart)= 0.02746866 RMS(Int)= 0.00068079 Iteration 2 RMS(Cart)= 0.00063152 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47461 0.02849 0.04811 0.00000 0.04810 2.52271 R2 2.69181 0.02508 0.04746 0.00000 0.04744 2.73925 R3 2.08233 0.00466 0.00623 0.00000 0.00623 2.08856 R4 8.47388 0.00947 0.02342 0.00000 0.02342 8.49730 R5 8.00838 0.00749 0.01445 0.00000 0.01445 8.02283 R6 6.88952 -0.00269 0.00296 0.00000 0.00296 6.89248 R7 6.81725 -0.00615 -0.02254 0.00000 -0.02255 6.79470 R8 2.05644 0.00467 0.01811 0.00000 0.01811 2.07455 R9 6.65681 -0.00210 -0.02891 0.00000 -0.02890 6.62791 R10 2.08016 -0.00119 -0.00215 0.00000 -0.00215 2.07801 R11 2.48136 0.01941 0.04143 0.00000 0.04142 2.52278 R12 7.10563 -0.00345 -0.02742 0.00000 -0.02742 7.07821 R13 8.50783 0.00045 -0.05535 0.00000 -0.05534 8.45249 R14 2.05891 0.00481 0.01571 0.00000 0.01570 2.07461 R15 6.56654 -0.00844 -0.00289 0.00000 -0.00289 6.56364 R16 2.08068 -0.00018 -0.00155 0.00000 -0.00155 2.07913 R17 2.08376 0.00399 0.00486 0.00000 0.00486 2.08862 R18 8.99929 0.00794 0.01707 0.00000 0.01707 9.01636 R19 8.81021 0.00718 0.04462 0.00000 0.04462 8.85483 R20 2.06741 0.00437 0.00833 0.00000 0.00833 2.07574 R21 2.50070 0.00871 0.00552 0.00000 0.00552 2.50622 R22 8.01444 0.00177 0.01545 0.00000 0.01546 8.02990 R23 2.06453 0.00516 0.01187 0.00000 0.01187 2.07641 R24 4.81039 -0.00150 0.00503 0.00000 0.00503 4.81542 R25 2.06432 0.00367 0.01127 0.00000 0.01127 2.07558 R26 7.88185 0.00000 -0.04472 0.00000 -0.04472 7.83714 R27 2.06594 0.00281 0.01010 0.00000 0.01009 2.07604 R28 5.08132 -0.00212 -0.01589 0.00000 -0.01589 5.06543 A1 2.19086 0.00153 0.00156 0.00000 0.00156 2.19242 A2 2.09472 -0.00122 -0.00254 0.00000 -0.00254 2.09217 A3 1.99759 -0.00030 0.00099 0.00000 0.00099 1.99858 A4 1.43322 -0.00008 -0.00121 0.00000 -0.00120 1.43201 A5 1.36085 0.00050 0.01344 0.00000 0.01345 1.37430 A6 2.85233 0.00037 0.00022 0.00000 0.00022 2.85255 A7 2.83289 -0.00018 -0.01377 0.00000 -0.01378 2.81912 A8 2.43385 -0.00440 -0.01110 0.00000 -0.01109 2.42276 A9 2.11954 0.00418 0.00773 0.00000 0.00772 2.12727 A10 2.15755 -0.00519 -0.00838 0.00000 -0.00838 2.14917 A11 1.72825 0.00018 0.00202 0.00000 0.00202 1.73027 A12 0.52118 0.00171 0.00490 0.00000 0.00490 0.52607 A13 0.28168 0.00106 0.00226 0.00000 0.00226 0.28394 A14 2.12402 0.00049 -0.01599 0.00000 -0.01599 2.10803 A15 2.00609 0.00102 0.00065 0.00000 0.00066 2.00675 A16 0.30219 0.00046 0.00212 0.00000 0.00211 0.30430 A17 2.26417 -0.00265 0.01496 0.00000 0.01497 2.27914 A18 2.11889 0.00268 0.00727 0.00000 0.00726 2.12615 A19 2.16232 -0.00530 -0.01120 0.00000 -0.01120 2.15112 A20 1.85225 -0.00011 -0.02543 0.00000 -0.02543 1.82682 A21 0.38857 0.00014 0.00860 0.00000 0.00860 0.39717 A22 0.31361 0.00183 0.02173 0.00000 0.02172 0.33533 A23 1.53436 0.00007 -0.01487 0.00000 -0.01488 1.51949 A24 2.00198 0.00262 0.00394 0.00000 0.00394 2.00592 A25 0.47230 0.00257 0.01636 0.00000 0.01636 0.48866 A26 2.19202 0.00021 0.00109 0.00000 0.00109 2.19311 A27 1.99588 0.00099 0.00239 0.00000 0.00239 1.99827 A28 1.58772 -0.00101 0.00966 0.00000 0.00967 1.59739 A29 1.81853 -0.00090 0.00844 0.00000 0.00845 1.82698 A30 2.09527 -0.00120 -0.00347 0.00000 -0.00347 2.09180 A31 2.69298 0.00008 -0.01161 0.00000 -0.01161 2.68137 A32 2.46621 -0.00006 -0.00952 0.00000 -0.00953 2.45669 A33 1.63233 0.00135 -0.00994 0.00000 -0.00994 1.62239 A34 1.83318 -0.00042 0.01410 0.00000 0.01410 1.84728 A35 0.48161 0.00384 0.00715 0.00000 0.00715 0.48876 A36 0.25950 0.00341 0.00553 0.00000 0.00553 0.26504 A37 1.99595 0.00260 0.03007 0.00000 0.03008 2.02603 A38 2.14150 0.00097 0.00026 0.00000 0.00026 2.14176 A39 1.15435 -0.00227 -0.01165 0.00000 -0.01166 1.14269 A40 1.99831 0.00074 0.00158 0.00000 0.00158 1.99989 A41 1.37568 -0.00189 -0.01242 0.00000 -0.01242 1.36326 A42 2.12920 0.00351 0.04318 0.00000 0.04319 2.17238 A43 2.14337 -0.00172 -0.00184 0.00000 -0.00184 2.14153 A44 2.00641 0.00271 0.02969 0.00000 0.02969 2.03610 A45 1.40180 -0.00012 -0.02671 0.00000 -0.02671 1.37509 A46 0.22232 0.00044 0.00155 0.00000 0.00155 0.22387 A47 1.30583 -0.00006 -0.01536 0.00000 -0.01536 1.29047 A48 1.37349 0.00447 0.01523 0.00000 0.01524 1.38872 A49 1.24408 0.00243 0.00457 0.00000 0.00457 1.24866 A50 2.14808 0.00059 -0.01507 0.00000 -0.01507 2.13301 A51 0.45562 0.00261 0.00608 0.00000 0.00607 0.46169 A52 0.13992 0.00122 -0.00508 0.00000 -0.00508 0.13484 A53 2.14810 -0.00370 -0.00559 0.00000 -0.00560 2.14250 A54 1.56460 0.00560 0.02866 0.00000 0.02867 1.59328 A55 2.13261 0.00473 0.00801 0.00000 0.00802 2.14063 A56 1.29672 0.00363 0.00787 0.00000 0.00787 1.30460 A57 2.23143 -0.00015 -0.04070 0.00000 -0.04070 2.19073 A58 2.00247 -0.00102 -0.00242 0.00000 -0.00242 2.00005 A59 2.23632 0.00101 -0.02236 0.00000 -0.02236 2.21396 A60 0.90882 -0.00290 0.01010 0.00000 0.01009 0.91891 A61 0.32939 0.00145 0.01195 0.00000 0.01196 0.34134 A62 1.23222 -0.00151 0.01621 0.00000 0.01621 1.24842 D1 0.07519 0.00102 0.02720 0.00000 0.02720 0.10239 D2 -3.14043 0.00021 0.00020 0.00000 0.00020 -3.14023 D3 0.00120 -0.00063 -0.00050 0.00000 -0.00050 0.00070 D4 -3.07244 0.00170 0.02890 0.00000 0.02891 -3.04353 D5 -0.00487 0.00089 0.00190 0.00000 0.00190 -0.00297 D6 3.13676 0.00006 0.00121 0.00000 0.00121 3.13796 D7 -0.13968 0.00046 0.01536 0.00000 0.01536 -0.12431 D8 3.00778 0.00006 0.01392 0.00000 0.01392 3.02170 D9 -0.21284 0.00044 0.01563 0.00000 0.01563 -0.19721 D10 -0.19401 0.00049 0.03167 0.00000 0.03168 -0.16233 D11 3.00766 -0.00019 0.01375 0.00000 0.01375 3.02141 D12 -0.12807 -0.00059 0.01231 0.00000 0.01230 -0.11576 D13 2.93449 -0.00021 0.01402 0.00000 0.01402 2.94851 D14 2.95333 -0.00016 0.03006 0.00000 0.03006 2.98339 D15 -0.12844 0.00032 0.01339 0.00000 0.01339 -0.11505 D16 3.01902 -0.00009 0.01195 0.00000 0.01195 3.03097 D17 -0.20161 0.00029 0.01366 0.00000 0.01366 -0.18794 D18 -0.18277 0.00035 0.02970 0.00000 0.02970 -0.15306 D19 -0.36592 -0.00022 0.00887 0.00000 0.00886 -0.35705 D20 2.78154 -0.00062 0.00743 0.00000 0.00742 2.78896 D21 -0.43909 -0.00024 0.00914 0.00000 0.00914 -0.42995 D22 -0.42025 -0.00019 0.02518 0.00000 0.02518 -0.39507 D23 3.02793 -0.00320 -0.06861 0.00000 -0.06861 2.95931 D24 0.84211 -0.00464 -0.06885 0.00000 -0.06886 0.77325 D25 -3.13539 0.00006 -0.00086 0.00000 -0.00086 -3.13625 D26 -3.10724 0.00014 -0.00602 0.00000 -0.00602 -3.11326 D27 -0.09613 -0.00158 -0.06974 0.00000 -0.06975 -0.16588 D28 -2.28195 -0.00301 -0.06999 0.00000 -0.07000 -2.35194 D29 0.02374 0.00168 -0.00199 0.00000 -0.00199 0.02175 D30 0.05189 0.00177 -0.00716 0.00000 -0.00716 0.04473 D31 -2.10050 0.00267 0.05067 0.00000 0.05067 -2.04983 D32 -0.37346 0.00021 -0.01627 0.00000 -0.01628 -0.38974 D33 2.76196 0.00064 -0.01474 0.00000 -0.01474 2.74722 D34 -3.13989 0.00045 0.00101 0.00000 0.00101 -3.13888 D35 -0.00447 0.00088 0.00254 0.00000 0.00255 -0.00192 D36 -0.00179 0.00040 0.00132 0.00000 0.00132 -0.00047 D37 3.13363 0.00083 0.00285 0.00000 0.00286 3.13648 D38 0.78904 -0.00467 -0.06633 0.00000 -0.06634 0.72270 D39 -1.26765 -0.00159 -0.06284 0.00000 -0.06284 -1.33049 D40 3.10308 0.00000 0.00000 0.00000 0.00000 3.10308 D41 2.72481 0.00114 -0.02276 0.00000 -0.02276 2.70205 D42 -2.51916 -0.00382 -0.05865 0.00000 -0.05866 -2.57782 D43 1.70734 -0.00073 -0.05516 0.00000 -0.05516 1.65218 D44 -0.20511 0.00085 0.00767 0.00000 0.00768 -0.19744 D45 -0.58339 0.00199 -0.01509 0.00000 -0.01508 -0.59847 D46 3.10341 0.00060 0.10427 0.00000 0.10427 -3.07550 D47 -0.39476 -0.00168 0.02018 0.00000 0.02018 -0.37458 D48 -0.23556 -0.00083 0.01216 0.00000 0.01215 -0.22341 D49 1.82110 0.00137 -0.00303 0.00000 -0.00303 1.81807 D50 -0.56550 -0.00118 0.02968 0.00000 0.02967 -0.53582 D51 -1.31764 0.00081 -0.00470 0.00000 -0.00470 -1.32234 D52 -0.37131 -0.00157 0.01968 0.00000 0.01968 -0.35163 D53 -0.59585 -0.00386 0.02607 0.00000 0.02606 -0.56979 D54 -0.43666 -0.00302 0.01805 0.00000 0.01804 -0.41862 D55 1.62000 -0.00081 0.00286 0.00000 0.00286 1.62286 D56 -0.76660 -0.00336 0.03557 0.00000 0.03556 -0.73104 D57 -1.51874 -0.00137 0.00119 0.00000 0.00118 -1.51755 D58 -0.57241 -0.00375 0.02557 0.00000 0.02556 -0.54684 D59 -2.21625 -0.00351 0.02236 0.00000 0.02235 -2.19390 D60 -2.05706 -0.00267 0.01434 0.00000 0.01433 -2.04272 D61 -0.00040 -0.00046 -0.00085 0.00000 -0.00085 -0.00125 D62 -2.38699 -0.00301 0.03186 0.00000 0.03185 -2.35514 D63 -3.13913 -0.00102 -0.00252 0.00000 -0.00252 3.14153 D64 -2.19280 -0.00340 0.02186 0.00000 0.02185 -2.17095 D65 -0.81196 -0.00403 0.03067 0.00000 0.03066 -0.78130 D66 -0.65277 -0.00318 0.02265 0.00000 0.02264 -0.63013 D67 1.40389 -0.00098 0.00746 0.00000 0.00745 1.41134 D68 -0.98271 -0.00353 0.04017 0.00000 0.04016 -0.94255 D69 -1.73485 -0.00154 0.00579 0.00000 0.00578 -1.72906 D70 -0.78851 -0.00392 0.03016 0.00000 0.03016 -0.75835 D71 0.92638 -0.00280 0.02425 0.00000 0.02424 0.95062 D72 1.08557 -0.00195 0.01622 0.00000 0.01622 1.10179 D73 -3.14096 0.00025 0.00104 0.00000 0.00104 -3.13992 D74 0.75563 -0.00230 0.03375 0.00000 0.03374 0.78937 D75 0.00349 -0.00031 -0.00063 0.00000 -0.00063 0.00286 D76 0.94983 -0.00269 0.02374 0.00000 0.02374 0.97357 D77 -0.60077 -0.00367 0.02616 0.00000 0.02616 -0.57461 D78 -0.44158 -0.00282 0.01814 0.00000 0.01814 -0.42344 D79 1.61508 -0.00062 0.00296 0.00000 0.00295 1.61804 D80 -0.77151 -0.00317 0.03566 0.00000 0.03566 -0.73586 D81 -1.52365 -0.00118 0.00128 0.00000 0.00128 -1.52237 D82 -0.57732 -0.00356 0.02566 0.00000 0.02566 -0.55166 Item Value Threshold Converged? Maximum Force 0.028491 0.000450 NO RMS Force 0.004263 0.000300 NO Maximum Displacement 0.142578 0.001800 NO RMS Displacement 0.027567 0.001200 NO Predicted change in Energy=-4.742009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.027103 0.800117 0.216775 2 6 0 0.962011 1.596740 0.331206 3 6 0 0.898817 -1.338342 -0.324918 4 6 0 1.998219 -0.598649 -0.162449 5 1 0 3.037924 1.200610 0.415163 6 1 0 2.994247 -1.052385 -0.316161 7 6 0 -2.423093 0.379709 -0.271294 8 1 0 -2.622698 1.359884 0.182548 9 6 0 -2.745770 -0.762873 0.319702 10 1 0 -3.233178 -0.806411 1.303019 11 1 0 0.950471 -2.396765 -0.611825 12 1 0 1.055129 2.651108 0.622434 13 1 0 -2.545685 -1.742626 -0.135218 14 1 0 -1.936883 0.422237 -1.255736 15 1 0 -0.066501 1.255920 0.143575 16 1 0 -0.118986 -0.945719 -0.181995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334962 0.000000 3 C 2.477795 3.008189 0.000000 4 C 1.449549 2.477328 1.335000 0.000000 5 H 1.105219 2.115037 3.401437 2.156839 0.000000 6 H 2.156653 3.401019 2.114870 1.105249 2.369119 7 C 4.496576 3.647341 3.740275 4.529573 5.564872 8 H 4.683498 3.595600 4.465312 5.030680 5.667637 9 C 5.023331 4.394946 3.745626 4.771255 6.108641 10 H 5.606373 4.931447 4.472864 5.436752 6.644030 11 H 3.473582 4.103355 1.097836 2.129069 4.284072 12 H 2.129662 1.097806 4.103367 3.473670 2.465437 13 H 5.244029 4.865476 3.473331 4.685775 6.335791 14 H 4.245500 3.507340 3.465149 4.209811 5.305325 15 H 2.143897 1.099637 2.807404 2.792158 3.116773 16 H 2.795114 2.809987 1.100229 2.145553 3.863859 6 7 8 9 10 6 H 0.000000 7 C 5.603613 0.000000 8 H 6.133337 1.098434 0.000000 9 C 5.782382 1.326232 2.130741 0.000000 10 H 6.439183 2.131099 2.514155 1.098351 0.000000 11 H 2.464102 4.382431 5.245091 4.147234 4.868139 12 H 4.284507 4.249239 3.922648 5.117983 5.550425 13 H 5.585698 2.130224 3.119692 1.098591 1.848694 14 H 5.231956 1.098787 1.848833 2.130912 3.120446 15 H 3.861063 2.548212 2.558606 3.359319 3.952893 16 H 3.117948 2.659632 3.423049 2.680509 3.452950 11 12 13 14 15 11 H 0.000000 12 H 5.197632 0.000000 13 H 3.588615 5.731039 0.000000 14 H 4.086345 4.177024 2.512535 0.000000 15 H 3.866131 1.853082 3.900687 2.480207 0.000000 16 H 1.853113 3.868180 2.554627 2.515745 2.226199 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 -2.065512 -0.579850 0.116931 2 6 0 -1.100528 -1.501327 0.074398 3 6 0 -0.697347 1.474703 -0.098490 4 6 0 -1.874961 0.849479 -0.031067 5 1 0 -3.115196 -0.888784 0.272604 6 1 0 -2.811771 1.433516 -0.084582 7 6 0 2.400512 -0.598543 -0.406024 8 1 0 2.486353 -1.656192 -0.122176 9 6 0 2.858170 0.387040 0.354282 10 1 0 3.352761 0.212595 1.319333 11 1 0 -0.626163 2.564679 -0.208621 12 1 0 -1.314985 -2.571427 0.193017 13 1 0 2.771796 1.444507 0.069315 14 1 0 1.907223 -0.423062 -1.372050 15 1 0 -0.040209 -1.254651 -0.080775 16 1 0 0.268191 0.949812 -0.046245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8891962 1.4976532 1.1878781 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9846486861 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739291434819E-01 A.U. after 11 cycles Convg = 0.9362D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.06D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.25D-03 Max=2.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.84D-04 Max=3.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.43D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.23D-06 Max=6.22D-05 LinEq1: Iter= 6 NonCon= 47 RMS=9.85D-07 Max=4.81D-06 LinEq1: Iter= 7 NonCon= 4 RMS=8.97D-08 Max=4.16D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.21D-08 Max=6.58D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.86D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000005260 -0.000016581 -0.000018781 2 6 -0.000075423 0.000085538 0.000025950 3 6 -0.000010659 -0.000023622 -0.000001607 4 6 0.000004132 -0.000040280 -0.000002465 5 1 0.000010590 0.000003354 0.000008666 6 1 0.000017336 0.000000816 -0.000006621 7 6 -0.000002180 0.000056864 0.000018220 8 1 -0.000002198 0.000006796 -0.000008368 9 6 0.000017570 -0.000088497 -0.000015122 10 1 0.000008933 0.000019352 -0.000025951 11 1 0.000015023 0.000037673 0.000009991 12 1 -0.000002557 -0.000072412 -0.000023852 13 1 -0.000019091 0.000016557 0.000024558 14 1 -0.000006369 -0.000009871 0.000005099 15 1 0.000055171 0.000021992 0.000013500 16 1 -0.000005016 0.000002322 -0.000003216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088497 RMS 0.000029967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056406 RMS 0.000009384 Search for a local minimum. Step number 46 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 -1 -1 0 0 1 1 0 -1 0 1 0 -1 0 0 0 0 -1 -1 ITU= 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 1 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00004 0.00005 0.00010 0.00014 Eigenvalues --- 0.00054 0.00078 0.00531 0.00634 0.00692 Eigenvalues --- 0.00917 0.01001 0.01074 0.01198 0.01308 Eigenvalues --- 0.02783 0.02889 0.03312 0.03434 0.04411 Eigenvalues --- 0.05055 0.05097 0.05457 0.05653 0.06275 Eigenvalues --- 0.07058 0.07604 0.08437 0.19655 0.19963 Eigenvalues --- 0.26125 0.27747 0.30540 0.32453 0.33545 Eigenvalues --- 0.33807 0.34564 0.35418 0.43767 0.47565 Eigenvalues --- 0.57614 0.73546 RFO step: Lambda=-2.94025751D-07 EMin= 1.84932106D-05 Quintic linear search produced a step of 0.00004. Iteration 1 RMS(Cart)= 0.00686383 RMS(Int)= 0.00006075 Iteration 2 RMS(Cart)= 0.00004639 RMS(Int)= 0.00003119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52271 0.00004 0.00000 0.00005 0.00012 2.52283 R2 2.73925 0.00002 0.00000 0.00003 0.00011 2.73936 R3 2.08856 0.00001 0.00000 0.00005 0.00005 2.08861 R4 8.49730 0.00000 0.00000 -0.00128 -0.00131 8.49599 R5 8.02283 0.00000 0.00000 -0.00191 -0.00193 8.02091 R6 6.89248 -0.00001 0.00000 -0.00212 -0.00215 6.89033 R7 6.79470 -0.00001 0.00000 0.00455 0.00458 6.79928 R8 2.07455 -0.00006 0.00000 -0.00020 -0.00016 2.07439 R9 6.62791 0.00000 0.00000 0.00618 0.00617 6.63408 R10 2.07801 -0.00003 0.00000 -0.00015 -0.00016 2.07786 R11 2.52278 -0.00001 0.00000 -0.00001 0.00006 2.52285 R12 7.07821 0.00000 0.00000 0.00714 0.00713 7.08534 R13 8.45249 -0.00001 0.00000 0.01960 0.01956 8.47205 R14 2.07461 -0.00003 0.00000 -0.00010 -0.00007 2.07454 R15 6.56364 0.00001 0.00000 -0.00448 -0.00443 6.55922 R16 2.07913 0.00000 0.00000 -0.00002 -0.00003 2.07911 R17 2.08862 0.00002 0.00000 0.00003 0.00003 2.08865 R18 9.01636 0.00000 0.00000 0.00074 0.00071 9.01707 R19 8.85483 0.00000 0.00000 -0.00855 -0.00855 8.84628 R20 2.07574 0.00001 0.00000 -0.00001 0.00001 2.07575 R21 2.50622 0.00003 0.00000 0.00005 0.00004 2.50625 R22 8.02990 -0.00002 0.00000 -0.00273 -0.00274 8.02716 R23 2.07641 -0.00001 0.00000 -0.00001 0.00001 2.07642 R24 4.81542 0.00003 0.00000 -0.00203 -0.00204 4.81338 R25 2.07558 -0.00002 0.00000 -0.00004 -0.00002 2.07556 R26 7.83714 0.00000 0.00000 0.01525 0.01524 7.85238 R27 2.07604 -0.00002 0.00000 -0.00011 -0.00008 2.07596 R28 5.06543 0.00000 0.00000 0.00450 0.00450 5.06993 A1 2.19242 0.00001 0.00000 0.00013 0.00011 2.19253 A2 2.09217 -0.00001 0.00000 -0.00006 -0.00007 2.09211 A3 1.99858 0.00000 0.00000 -0.00007 -0.00004 1.99854 A4 1.43201 0.00000 0.00000 0.00052 0.00048 1.43250 A5 1.37430 0.00000 0.00000 -0.00350 -0.00353 1.37077 A6 2.85255 0.00000 0.00000 -0.00044 -0.00043 2.85212 A7 2.81912 0.00000 0.00000 0.00266 0.00268 2.82180 A8 2.42276 -0.00001 0.00000 0.00192 0.00182 2.42458 A9 2.12727 0.00000 0.00000 -0.00008 -0.00004 2.12723 A10 2.14917 -0.00001 0.00000 0.00002 0.00002 2.14919 A11 1.73027 0.00001 0.00000 -0.00126 -0.00122 1.72905 A12 0.52607 0.00000 0.00000 -0.00042 -0.00042 0.52566 A13 0.28394 0.00000 0.00000 -0.00018 -0.00018 0.28376 A14 2.10803 0.00001 0.00000 0.00434 0.00434 2.11236 A15 2.00675 0.00001 0.00000 0.00006 0.00002 2.00677 A16 0.30430 0.00000 0.00000 0.00128 0.00128 0.30558 A17 2.27914 0.00000 0.00000 -0.00616 -0.00617 2.27297 A18 2.12615 -0.00001 0.00000 -0.00012 -0.00008 2.12607 A19 2.15112 0.00000 0.00000 -0.00006 -0.00008 2.15104 A20 1.82682 0.00001 0.00000 0.00747 0.00745 1.83427 A21 0.39717 0.00000 0.00000 -0.00247 -0.00247 0.39470 A22 0.33533 0.00000 0.00000 -0.00601 -0.00602 0.32930 A23 1.51949 0.00001 0.00000 0.00417 0.00423 1.52372 A24 2.00592 0.00001 0.00000 0.00018 0.00016 2.00608 A25 0.48866 0.00000 0.00000 -0.00346 -0.00350 0.48516 A26 2.19311 -0.00001 0.00000 -0.00011 -0.00010 2.19300 A27 1.99827 0.00000 0.00000 -0.00002 -0.00001 1.99825 A28 1.59739 0.00000 0.00000 -0.00373 -0.00375 1.59364 A29 1.82698 -0.00001 0.00000 -0.00303 -0.00309 1.82389 A30 2.09180 0.00001 0.00000 0.00013 0.00012 2.09192 A31 2.68137 0.00000 0.00000 0.00379 0.00380 2.68517 A32 2.45669 0.00001 0.00000 0.00280 0.00284 2.45952 A33 1.62239 0.00000 0.00000 0.00412 0.00412 1.62650 A34 1.84728 -0.00001 0.00000 -0.00360 -0.00361 1.84367 A35 0.48876 0.00000 0.00000 0.00007 0.00009 0.48885 A36 0.26504 0.00001 0.00000 -0.00021 -0.00018 0.26486 A37 2.02603 0.00000 0.00000 -0.00703 -0.00707 2.01896 A38 2.14176 0.00001 0.00000 0.00011 0.00010 2.14186 A39 1.14269 0.00001 0.00000 0.00223 0.00229 1.14498 A40 1.99989 0.00000 0.00000 0.00000 0.00000 1.99989 A41 1.36326 0.00000 0.00000 0.00314 0.00316 1.36643 A42 2.17238 0.00000 0.00000 -0.01012 -0.01018 2.16220 A43 2.14153 -0.00001 0.00000 -0.00011 -0.00010 2.14144 A44 2.03610 0.00000 0.00000 -0.00756 -0.00759 2.02851 A45 1.37509 0.00000 0.00000 0.00724 0.00725 1.38234 A46 0.22387 -0.00001 0.00000 0.00025 0.00024 0.22411 A47 1.29047 0.00000 0.00000 0.00450 0.00451 1.29498 A48 1.38872 0.00001 0.00000 -0.00179 -0.00184 1.38688 A49 1.24866 0.00001 0.00000 -0.00021 -0.00024 1.24842 A50 2.13301 0.00000 0.00000 0.00574 0.00573 2.13875 A51 0.46169 -0.00001 0.00000 0.00004 0.00005 0.46175 A52 0.13484 0.00000 0.00000 0.00230 0.00232 0.13716 A53 2.14250 -0.00001 0.00000 -0.00032 -0.00028 2.14222 A54 1.59328 0.00000 0.00000 -0.00489 -0.00497 1.58831 A55 2.14063 0.00001 0.00000 0.00032 0.00028 2.14091 A56 1.30460 0.00001 0.00000 0.00017 0.00012 1.30472 A57 2.19073 0.00000 0.00000 0.01243 0.01243 2.20316 A58 2.00005 0.00000 0.00000 0.00001 0.00000 2.00005 A59 2.21396 0.00000 0.00000 0.00765 0.00766 2.22162 A60 0.91891 0.00001 0.00000 -0.00565 -0.00556 0.91335 A61 0.34134 0.00000 0.00000 -0.00270 -0.00271 0.33863 A62 1.24842 0.00000 0.00000 -0.00632 -0.00632 1.24211 D1 0.10239 0.00000 0.00000 -0.01004 -0.01007 0.09232 D2 -3.14023 0.00000 0.00000 0.00009 0.00008 -3.14014 D3 0.00070 0.00000 0.00000 -0.00006 -0.00005 0.00066 D4 -3.04353 0.00000 0.00000 -0.00998 -0.01003 -3.05356 D5 -0.00297 0.00000 0.00000 0.00015 0.00013 -0.00284 D6 3.13796 0.00000 0.00000 0.00000 0.00000 3.13796 D7 -0.12431 0.00000 0.00000 -0.00325 -0.00326 -0.12757 D8 3.02170 0.00000 0.00000 -0.00322 -0.00321 3.01848 D9 -0.19721 0.00000 0.00000 -0.00269 -0.00269 -0.19990 D10 -0.16233 0.00000 0.00000 -0.00738 -0.00739 -0.16972 D11 3.02141 0.00000 0.00000 -0.00331 -0.00330 3.01811 D12 -0.11576 0.00000 0.00000 -0.00328 -0.00326 -0.11902 D13 2.94851 0.00000 0.00000 -0.00275 -0.00273 2.94578 D14 2.98339 0.00000 0.00000 -0.00744 -0.00743 2.97596 D15 -0.11505 0.00000 0.00000 -0.00416 -0.00415 -0.11920 D16 3.03097 0.00000 0.00000 -0.00412 -0.00411 3.02686 D17 -0.18794 0.00000 0.00000 -0.00359 -0.00358 -0.19152 D18 -0.15306 0.00000 0.00000 -0.00828 -0.00829 -0.16135 D19 -0.35705 0.00000 0.00000 -0.00327 -0.00323 -0.36029 D20 2.78896 0.00000 0.00000 -0.00323 -0.00319 2.78577 D21 -0.42995 0.00000 0.00000 -0.00270 -0.00266 -0.43261 D22 -0.39507 0.00000 0.00000 -0.00739 -0.00736 -0.40244 D23 2.95931 0.00000 0.00000 0.01836 0.01839 2.97770 D24 0.77325 -0.00001 0.00000 0.01760 0.01767 0.79091 D25 -3.13625 0.00000 0.00000 -0.00042 -0.00042 -3.13666 D26 -3.11326 0.00000 0.00000 -0.00274 -0.00274 -3.11600 D27 -0.16588 0.00000 0.00000 0.01564 0.01566 -0.15022 D28 -2.35194 -0.00001 0.00000 0.01488 0.01493 -2.33701 D29 0.02175 0.00000 0.00000 -0.00313 -0.00315 0.01860 D30 0.04473 0.00000 0.00000 -0.00546 -0.00547 0.03926 D31 -2.04983 0.00000 0.00000 -0.01526 -0.01526 -2.06509 D32 -0.38974 0.00000 0.00000 0.00619 0.00620 -0.38354 D33 2.74722 0.00000 0.00000 0.00616 0.00615 2.75337 D34 -3.13888 0.00000 0.00000 0.00011 0.00010 -3.13878 D35 -0.00192 0.00000 0.00000 0.00007 0.00005 -0.00187 D36 -0.00047 0.00000 0.00000 0.00017 0.00014 -0.00033 D37 3.13648 0.00000 0.00000 0.00013 0.00009 3.13658 D38 0.72270 -0.00001 0.00000 0.01664 0.01670 0.73940 D39 -1.33049 0.00001 0.00000 0.01740 0.01742 -1.31307 D40 3.10308 0.00000 0.00000 0.00044 0.00043 3.10352 D41 2.70205 0.00000 0.00000 0.01154 0.01153 2.71358 D42 -2.57782 -0.00001 0.00000 0.01650 0.01656 -2.56126 D43 1.65218 0.00001 0.00000 0.01726 0.01728 1.66946 D44 -0.19744 0.00000 0.00000 0.00030 0.00030 -0.19714 D45 -0.59847 0.00000 0.00000 0.01141 0.01139 -0.58708 D46 -3.07550 -0.00001 0.00000 -0.02923 -0.02919 -3.10469 D47 -0.37458 0.00000 0.00000 -0.00694 -0.00694 -0.38152 D48 -0.22341 0.00000 0.00000 -0.00411 -0.00410 -0.22751 D49 1.81807 0.00000 0.00000 0.00262 0.00260 1.82067 D50 -0.53582 0.00001 0.00000 -0.00959 -0.00958 -0.54541 D51 -1.32234 0.00000 0.00000 0.00245 0.00246 -1.31988 D52 -0.35163 0.00000 0.00000 -0.00658 -0.00660 -0.35823 D53 -0.56979 0.00000 0.00000 -0.01010 -0.01008 -0.57987 D54 -0.41862 0.00000 0.00000 -0.00728 -0.00725 -0.42587 D55 1.62286 0.00000 0.00000 -0.00055 -0.00054 1.62231 D56 -0.73104 0.00000 0.00000 -0.01276 -0.01272 -0.74376 D57 -1.51755 0.00000 0.00000 -0.00071 -0.00068 -1.51823 D58 -0.54684 0.00000 0.00000 -0.00974 -0.00974 -0.55658 D59 -2.19390 0.00000 0.00000 -0.00959 -0.00957 -2.20347 D60 -2.04272 -0.00001 0.00000 -0.00677 -0.00674 -2.04946 D61 -0.00125 0.00000 0.00000 -0.00004 -0.00003 -0.00128 D62 -2.35514 0.00000 0.00000 -0.01225 -0.01221 -2.36735 D63 3.14153 0.00000 0.00000 -0.00021 -0.00017 3.14136 D64 -2.17095 0.00000 0.00000 -0.00924 -0.00923 -2.18017 D65 -0.78130 0.00001 0.00000 -0.01204 -0.01199 -0.79330 D66 -0.63013 0.00001 0.00000 -0.00922 -0.00916 -0.63929 D67 1.41134 0.00001 0.00000 -0.00249 -0.00245 1.40889 D68 -0.94255 0.00001 0.00000 -0.01470 -0.01464 -0.95718 D69 -1.72906 0.00001 0.00000 -0.00265 -0.00259 -1.73166 D70 -0.75835 0.00001 0.00000 -0.01168 -0.01165 -0.77000 D71 0.95062 0.00000 0.00000 -0.00947 -0.00946 0.94116 D72 1.10179 0.00000 0.00000 -0.00664 -0.00663 1.09516 D73 -3.13992 0.00000 0.00000 0.00009 0.00008 -3.13984 D74 0.78937 0.00000 0.00000 -0.01213 -0.01211 0.77727 D75 0.00286 0.00000 0.00000 -0.00008 -0.00006 0.00280 D76 0.97357 0.00000 0.00000 -0.00911 -0.00912 0.96445 D77 -0.57461 0.00000 0.00000 -0.01049 -0.01047 -0.58508 D78 -0.42344 -0.00001 0.00000 -0.00766 -0.00763 -0.43107 D79 1.61804 0.00000 0.00000 -0.00093 -0.00093 1.61711 D80 -0.73586 0.00000 0.00000 -0.01314 -0.01311 -0.74897 D81 -1.52237 0.00000 0.00000 -0.00110 -0.00107 -1.52344 D82 -0.55166 0.00000 0.00000 -0.01013 -0.01012 -0.56178 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.039113 0.001800 NO RMS Displacement 0.006882 0.001200 NO Predicted change in Energy=-1.469938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025480 0.798873 0.220118 2 6 0 0.959215 1.593521 0.338014 3 6 0 0.900697 -1.338970 -0.331274 4 6 0 1.998898 -0.597836 -0.167000 5 1 0 3.035588 1.199590 0.421788 6 1 0 2.995627 -1.048459 -0.325386 7 6 0 -2.422898 0.378296 -0.277900 8 1 0 -2.627162 1.363719 0.162308 9 6 0 -2.744440 -0.757512 0.326661 10 1 0 -3.235497 -0.789456 1.308596 11 1 0 0.954072 -2.395618 -0.624203 12 1 0 1.050754 2.646286 0.635164 13 1 0 -2.539926 -1.742574 -0.114520 14 1 0 -1.933089 0.409417 -1.260988 15 1 0 -0.068609 1.252518 0.147459 16 1 0 -0.117585 -0.949242 -0.184010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335023 0.000000 3 C 2.477810 3.008467 0.000000 4 C 1.449608 2.477504 1.335033 0.000000 5 H 1.105243 2.115071 3.401346 2.156881 0.000000 6 H 2.156709 3.401048 2.114986 1.105267 2.369302 7 C 4.495885 3.646206 3.741408 4.529616 5.564096 8 H 4.687160 3.598025 4.471458 5.035531 5.671067 9 C 5.018548 4.386861 3.749399 4.771630 6.103116 10 H 5.602272 4.920998 4.483217 5.441782 6.638466 11 H 3.473552 4.103550 1.097798 2.129018 4.283962 12 H 2.129622 1.097721 4.103509 3.473726 2.465365 13 H 5.235825 4.855750 3.470988 4.681250 6.326951 14 H 4.244481 3.510603 3.457104 4.203795 5.305079 15 H 2.143895 1.099554 2.807944 2.792361 3.116745 16 H 2.794988 2.810277 1.100215 2.145525 3.863544 6 7 8 9 10 6 H 0.000000 7 C 5.603419 0.000000 8 H 6.137769 1.098438 0.000000 9 C 5.784305 1.326252 2.130819 0.000000 10 H 6.447006 2.130947 2.514003 1.098341 0.000000 11 H 2.464158 4.383886 5.251329 4.155301 4.885484 12 H 4.284429 4.247791 3.923727 5.107300 5.534418 13 H 5.582885 2.130371 3.119824 1.098551 1.848651 14 H 5.224270 1.098792 1.848838 2.130879 3.120309 15 H 3.861039 2.547130 2.561011 3.351477 3.942978 16 H 3.118000 2.661887 3.430408 2.682892 3.460459 11 12 13 14 15 11 H 0.000000 12 H 5.197706 0.000000 13 H 3.590858 5.719886 0.000000 14 H 4.075466 4.183574 2.512709 0.000000 15 H 3.866553 1.852949 3.891865 2.484115 0.000000 16 H 1.853166 3.868318 2.549889 2.510357 2.227110 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 -2.062692 -0.583685 0.118305 2 6 0 -1.094592 -1.501981 0.075886 3 6 0 -0.701956 1.475632 -0.098848 4 6 0 -1.877369 0.846122 -0.032262 5 1 0 -3.111091 -0.896011 0.276023 6 1 0 -2.816344 1.426439 -0.088585 7 6 0 2.401483 -0.590052 -0.414688 8 1 0 2.493241 -1.652004 -0.149349 9 6 0 2.855530 0.384661 0.361662 10 1 0 3.352779 0.195883 1.322630 11 1 0 -0.634747 2.565619 -0.210972 12 1 0 -1.305270 -2.572527 0.196458 13 1 0 2.763475 1.446450 0.095310 14 1 0 1.905561 -0.400416 -1.376687 15 1 0 -0.035421 -1.251999 -0.081226 16 1 0 0.265391 0.954387 -0.043929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8861126 1.4979851 1.1889957 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9892457927 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739289949692E-01 A.U. after 10 cycles Convg = 0.6431D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.06D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.24D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.80D-04 Max=3.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.39D-05 Max=4.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.22D-06 Max=6.16D-05 LinEq1: Iter= 6 NonCon= 47 RMS=9.85D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=9.00D-08 Max=4.23D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.22D-08 Max=6.64D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.88D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000044765 -0.000005358 -0.000006569 2 6 0.000041083 -0.000018372 0.000000475 3 6 0.000042063 0.000023970 0.000006815 4 6 -0.000039233 0.000004651 0.000003323 5 1 -0.000003163 -0.000003699 -0.000000821 6 1 -0.000002133 0.000003336 0.000000003 7 6 0.000001896 0.000015630 -0.000001230 8 1 0.000000953 -0.000005201 -0.000004211 9 6 -0.000000468 -0.000020163 0.000003802 10 1 0.000004317 0.000002614 -0.000009859 11 1 0.000004771 0.000014642 0.000003671 12 1 0.000004654 -0.000017502 -0.000004822 13 1 -0.000003824 0.000008077 0.000005640 14 1 -0.000003415 -0.000000853 0.000005819 15 1 -0.000001089 -0.000003634 -0.000001414 16 1 -0.000001647 0.000001863 -0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044765 RMS 0.000014234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037289 RMS 0.000006240 Search for a local minimum. Step number 47 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -1.49D-07 DEPred=-1.47D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.23D-02 DXMaxT set to 7.84D-02 ITU= 0 0 0 -1 -1 0 0 1 1 0 -1 0 1 0 -1 0 0 0 0 -1 ITU= -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 1 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00002 0.00004 0.00006 0.00010 0.00014 Eigenvalues --- 0.00054 0.00078 0.00532 0.00635 0.00693 Eigenvalues --- 0.00921 0.01001 0.01072 0.01200 0.01308 Eigenvalues --- 0.02778 0.02902 0.03313 0.03439 0.04412 Eigenvalues --- 0.05036 0.05108 0.05464 0.05631 0.06293 Eigenvalues --- 0.07062 0.07600 0.08433 0.19648 0.19970 Eigenvalues --- 0.26063 0.27732 0.30502 0.32461 0.33535 Eigenvalues --- 0.33806 0.34553 0.35414 0.43850 0.47462 Eigenvalues --- 0.57522 0.73367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 RFO step: Lambda=-9.34009249D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04806 -0.04806 Iteration 1 RMS(Cart)= 0.00077355 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52283 -0.00004 0.00001 -0.00007 -0.00006 2.52276 R2 2.73936 -0.00004 0.00001 -0.00008 -0.00007 2.73929 R3 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 R4 8.49599 -0.00001 -0.00006 -0.00005 -0.00012 8.49587 R5 8.02091 -0.00001 -0.00009 0.00005 -0.00004 8.02087 R6 6.89033 0.00000 -0.00010 -0.00006 -0.00016 6.89017 R7 6.79928 0.00001 0.00022 0.00034 0.00056 6.79984 R8 2.07439 -0.00001 -0.00001 -0.00004 -0.00004 2.07435 R9 6.63408 0.00000 0.00030 0.00048 0.00077 6.63485 R10 2.07786 0.00000 -0.00001 0.00002 0.00001 2.07787 R11 2.52285 -0.00003 0.00000 -0.00007 -0.00006 2.52278 R12 7.08534 0.00001 0.00034 0.00049 0.00083 7.08617 R13 8.47205 0.00000 0.00094 0.00120 0.00214 8.47419 R14 2.07454 -0.00001 0.00000 -0.00003 -0.00003 2.07451 R15 6.55922 0.00001 -0.00021 -0.00010 -0.00031 6.55891 R16 2.07911 0.00000 0.00000 0.00001 0.00001 2.07911 R17 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 R18 9.01707 -0.00001 0.00003 0.00005 0.00009 9.01716 R19 8.84628 -0.00001 -0.00041 -0.00042 -0.00083 8.84545 R20 2.07575 -0.00001 0.00000 -0.00002 -0.00002 2.07573 R21 2.50625 0.00000 0.00000 0.00001 0.00001 2.50626 R22 8.02716 0.00000 -0.00013 -0.00008 -0.00021 8.02695 R23 2.07642 -0.00001 0.00000 -0.00002 -0.00002 2.07640 R24 4.81338 0.00000 -0.00010 -0.00007 -0.00017 4.81321 R25 2.07556 -0.00001 0.00000 -0.00002 -0.00002 2.07554 R26 7.85238 0.00000 0.00073 0.00099 0.00172 7.85411 R27 2.07596 -0.00001 0.00000 -0.00003 -0.00003 2.07593 R28 5.06993 0.00000 0.00022 0.00031 0.00053 5.07046 A1 2.19253 0.00000 0.00001 0.00000 0.00000 2.19254 A2 2.09211 0.00000 0.00000 0.00002 0.00001 2.09212 A3 1.99854 0.00000 0.00000 -0.00002 -0.00002 1.99852 A4 1.43250 0.00000 0.00002 0.00002 0.00004 1.43254 A5 1.37077 0.00000 -0.00017 -0.00025 -0.00042 1.37035 A6 2.85212 0.00000 -0.00002 -0.00001 -0.00003 2.85209 A7 2.82180 0.00000 0.00013 0.00037 0.00050 2.82229 A8 2.42458 0.00000 0.00009 0.00009 0.00018 2.42475 A9 2.12723 -0.00001 0.00000 -0.00003 -0.00003 2.12719 A10 2.14919 0.00001 0.00000 -0.00001 -0.00001 2.14918 A11 1.72905 0.00000 -0.00006 -0.00005 -0.00011 1.72894 A12 0.52566 0.00000 -0.00002 -0.00004 -0.00006 0.52560 A13 0.28376 0.00000 -0.00001 0.00007 0.00006 0.28382 A14 2.11236 0.00000 0.00021 0.00032 0.00053 2.11290 A15 2.00677 0.00000 0.00000 0.00004 0.00004 2.00681 A16 0.30558 0.00000 0.00006 -0.00023 -0.00017 0.30542 A17 2.27297 0.00001 -0.00030 -0.00038 -0.00068 2.27229 A18 2.12607 -0.00001 0.00000 -0.00003 -0.00003 2.12603 A19 2.15104 0.00001 0.00000 0.00001 0.00001 2.15104 A20 1.83427 0.00000 0.00036 0.00050 0.00085 1.83512 A21 0.39470 0.00000 -0.00012 -0.00015 -0.00027 0.39443 A22 0.32930 0.00000 -0.00029 -0.00041 -0.00070 0.32861 A23 1.52372 0.00000 0.00020 0.00028 0.00048 1.52420 A24 2.00608 0.00000 0.00001 0.00002 0.00003 2.00610 A25 0.48516 0.00000 -0.00017 -0.00022 -0.00039 0.48477 A26 2.19300 0.00000 0.00000 -0.00002 -0.00002 2.19298 A27 1.99825 0.00000 0.00000 0.00000 0.00000 1.99825 A28 1.59364 0.00000 -0.00018 -0.00024 -0.00042 1.59322 A29 1.82389 0.00000 -0.00015 -0.00020 -0.00035 1.82354 A30 2.09192 0.00000 0.00001 0.00002 0.00002 2.09194 A31 2.68517 0.00000 0.00018 0.00025 0.00043 2.68560 A32 2.45952 0.00000 0.00014 0.00019 0.00032 2.45985 A33 1.62650 0.00000 0.00020 0.00022 0.00042 1.62692 A34 1.84367 0.00000 -0.00017 -0.00025 -0.00042 1.84325 A35 0.48885 -0.00001 0.00000 -0.00001 -0.00001 0.48885 A36 0.26486 0.00000 -0.00001 -0.00003 -0.00003 0.26482 A37 2.01896 -0.00001 -0.00034 -0.00043 -0.00078 2.01818 A38 2.14186 0.00000 0.00000 0.00001 0.00001 2.14187 A39 1.14498 0.00000 0.00011 0.00014 0.00025 1.14523 A40 1.99989 0.00000 0.00000 0.00000 0.00000 1.99989 A41 1.36643 0.00000 0.00015 0.00022 0.00037 1.36680 A42 2.16220 -0.00001 -0.00049 -0.00066 -0.00115 2.16105 A43 2.14144 0.00000 0.00000 -0.00001 -0.00001 2.14143 A44 2.02851 -0.00001 -0.00036 -0.00037 -0.00073 2.02778 A45 1.38234 0.00000 0.00035 0.00048 0.00083 1.38318 A46 0.22411 0.00000 0.00001 0.00002 0.00003 0.22415 A47 1.29498 0.00000 0.00022 0.00016 0.00037 1.29535 A48 1.38688 -0.00001 -0.00009 -0.00014 -0.00023 1.38665 A49 1.24842 0.00000 -0.00001 -0.00002 -0.00004 1.24838 A50 2.13875 0.00000 0.00028 0.00032 0.00059 2.13934 A51 0.46175 0.00000 0.00000 -0.00001 -0.00001 0.46174 A52 0.13716 0.00000 0.00011 0.00013 0.00024 0.13740 A53 2.14222 0.00000 -0.00001 -0.00003 -0.00004 2.14218 A54 1.58831 -0.00001 -0.00024 -0.00035 -0.00060 1.58771 A55 2.14091 -0.00001 0.00001 0.00002 0.00004 2.14095 A56 1.30472 -0.00001 0.00001 -0.00001 0.00000 1.30472 A57 2.20316 0.00000 0.00060 0.00078 0.00138 2.20454 A58 2.00005 0.00000 0.00000 0.00001 0.00000 2.00006 A59 2.22162 0.00000 0.00037 0.00043 0.00080 2.22242 A60 0.91335 0.00001 -0.00027 -0.00028 -0.00054 0.91281 A61 0.33863 0.00000 -0.00013 -0.00017 -0.00031 0.33833 A62 1.24211 0.00000 -0.00030 -0.00033 -0.00063 1.24148 D1 0.09232 0.00000 -0.00048 -0.00016 -0.00064 0.09168 D2 -3.14014 0.00000 0.00000 0.00001 0.00001 -3.14013 D3 0.00066 0.00000 0.00000 -0.00001 -0.00001 0.00064 D4 -3.05356 0.00000 -0.00048 -0.00016 -0.00065 -3.05421 D5 -0.00284 0.00000 0.00001 0.00000 0.00000 -0.00283 D6 3.13796 0.00000 0.00000 -0.00002 -0.00002 3.13794 D7 -0.12757 0.00000 -0.00016 -0.00051 -0.00067 -0.12824 D8 3.01848 0.00000 -0.00015 -0.00050 -0.00066 3.01783 D9 -0.19990 0.00000 -0.00013 -0.00045 -0.00057 -0.20047 D10 -0.16972 0.00000 -0.00036 -0.00076 -0.00111 -0.17083 D11 3.01811 0.00000 -0.00016 -0.00051 -0.00066 3.01744 D12 -0.11902 0.00000 -0.00016 -0.00049 -0.00065 -0.11967 D13 2.94578 0.00000 -0.00013 -0.00044 -0.00057 2.94521 D14 2.97596 0.00000 -0.00036 -0.00075 -0.00111 2.97485 D15 -0.11920 0.00000 -0.00020 -0.00031 -0.00051 -0.11971 D16 3.02686 0.00000 -0.00020 -0.00030 -0.00050 3.02636 D17 -0.19152 0.00000 -0.00017 -0.00024 -0.00041 -0.19194 D18 -0.16135 0.00000 -0.00040 -0.00055 -0.00095 -0.16230 D19 -0.36029 0.00000 -0.00016 -0.00025 -0.00040 -0.36069 D20 2.78577 0.00000 -0.00015 -0.00023 -0.00038 2.78538 D21 -0.43261 0.00000 -0.00013 -0.00018 -0.00030 -0.43291 D22 -0.40244 0.00000 -0.00035 -0.00049 -0.00084 -0.40328 D23 2.97770 0.00001 0.00088 0.00123 0.00211 2.97982 D24 0.79091 0.00001 0.00085 0.00120 0.00205 0.79296 D25 -3.13666 0.00000 -0.00002 0.00011 0.00009 -3.13657 D26 -3.11600 0.00000 -0.00013 0.00066 0.00053 -3.11547 D27 -0.15022 0.00000 0.00075 0.00185 0.00260 -0.14762 D28 -2.33701 0.00000 0.00072 0.00182 0.00254 -2.33447 D29 0.01860 0.00000 -0.00015 0.00073 0.00058 0.01918 D30 0.03926 0.00000 -0.00026 0.00128 0.00102 0.04028 D31 -2.06509 0.00000 -0.00073 -0.00074 -0.00148 -2.06657 D32 -0.38354 0.00000 0.00030 0.00044 0.00074 -0.38279 D33 2.75337 0.00000 0.00030 0.00043 0.00073 2.75410 D34 -3.13878 0.00000 0.00000 0.00001 0.00002 -3.13876 D35 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D36 -0.00033 0.00000 0.00001 0.00003 0.00003 -0.00030 D37 3.13658 0.00000 0.00000 0.00002 0.00002 3.13660 D38 0.73940 0.00001 0.00080 0.00114 0.00194 0.74134 D39 -1.31307 0.00000 0.00084 0.00120 0.00204 -1.31103 D40 3.10352 0.00000 0.00002 0.00005 0.00007 3.10359 D41 2.71358 0.00000 0.00055 0.00080 0.00136 2.71493 D42 -2.56126 0.00000 0.00080 0.00118 0.00197 -2.55928 D43 1.66946 0.00000 0.00083 0.00124 0.00207 1.67153 D44 -0.19714 0.00000 0.00001 0.00009 0.00010 -0.19704 D45 -0.58708 0.00000 0.00055 0.00084 0.00139 -0.58569 D46 -3.10469 0.00000 -0.00140 -0.00186 -0.00326 -3.10795 D47 -0.38152 0.00000 -0.00033 -0.00044 -0.00078 -0.38230 D48 -0.22751 0.00000 -0.00020 -0.00027 -0.00046 -0.22798 D49 1.82067 0.00000 0.00012 0.00010 0.00022 1.82089 D50 -0.54541 0.00000 -0.00046 -0.00062 -0.00108 -0.54649 D51 -1.31988 0.00000 0.00012 0.00008 0.00020 -1.31968 D52 -0.35823 0.00000 -0.00032 -0.00041 -0.00073 -0.35895 D53 -0.57987 0.00001 -0.00048 -0.00059 -0.00107 -0.58094 D54 -0.42587 0.00000 -0.00035 -0.00041 -0.00076 -0.42663 D55 1.62231 0.00000 -0.00003 -0.00004 -0.00007 1.62224 D56 -0.74376 0.00001 -0.00061 -0.00076 -0.00137 -0.74514 D57 -1.51823 0.00000 -0.00003 -0.00006 -0.00009 -1.51833 D58 -0.55658 0.00001 -0.00047 -0.00055 -0.00102 -0.55760 D59 -2.20347 0.00000 -0.00046 -0.00055 -0.00101 -2.20447 D60 -2.04946 0.00000 -0.00032 -0.00037 -0.00070 -2.05016 D61 -0.00128 0.00000 0.00000 -0.00001 -0.00001 -0.00129 D62 -2.36735 0.00000 -0.00059 -0.00073 -0.00131 -2.36867 D63 3.14136 0.00000 -0.00001 -0.00002 -0.00003 3.14133 D64 -2.18017 0.00000 -0.00044 -0.00051 -0.00096 -2.18113 D65 -0.79330 0.00001 -0.00058 -0.00072 -0.00129 -0.79458 D66 -0.63929 0.00001 -0.00044 -0.00054 -0.00098 -0.64027 D67 1.40889 0.00000 -0.00012 -0.00017 -0.00029 1.40860 D68 -0.95718 0.00001 -0.00070 -0.00089 -0.00159 -0.95878 D69 -1.73166 0.00000 -0.00012 -0.00019 -0.00031 -1.73197 D70 -0.77000 0.00001 -0.00056 -0.00068 -0.00124 -0.77124 D71 0.94116 0.00000 -0.00045 -0.00053 -0.00099 0.94017 D72 1.09516 0.00000 -0.00032 -0.00036 -0.00068 1.09449 D73 -3.13984 0.00000 0.00000 0.00001 0.00001 -3.13983 D74 0.77727 0.00000 -0.00058 -0.00071 -0.00129 0.77598 D75 0.00280 0.00000 0.00000 -0.00001 -0.00001 0.00279 D76 0.96445 0.00000 -0.00044 -0.00050 -0.00094 0.96351 D77 -0.58508 0.00001 -0.00050 -0.00050 -0.00100 -0.58608 D78 -0.43107 0.00000 -0.00037 -0.00033 -0.00069 -0.43176 D79 1.61711 0.00000 -0.00004 0.00004 0.00000 1.61711 D80 -0.74897 0.00001 -0.00063 -0.00068 -0.00131 -0.75027 D81 -1.52344 0.00000 -0.00005 0.00002 -0.00002 -1.52346 D82 -0.56178 0.00001 -0.00049 -0.00047 -0.00095 -0.56274 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004429 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-9.106791D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025285 0.798697 0.220582 2 6 0 0.958942 1.593160 0.338641 3 6 0 0.900917 -1.338973 -0.331985 4 6 0 1.998959 -0.597709 -0.167508 5 1 0 3.035294 1.199339 0.422887 6 1 0 2.995762 -1.047958 -0.326481 7 6 0 -2.422900 0.378108 -0.278599 8 1 0 -2.627639 1.364096 0.160096 9 6 0 -2.744302 -0.756937 0.327482 10 1 0 -3.235706 -0.787580 1.309271 11 1 0 0.954498 -2.395386 -0.625657 12 1 0 1.050326 2.645703 0.636543 13 1 0 -2.539347 -1.742571 -0.112176 14 1 0 -1.932752 0.407957 -1.261548 15 1 0 -0.068789 1.252202 0.147464 16 1 0 -0.117423 -0.949592 -0.184184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334989 0.000000 3 C 2.477734 3.008407 0.000000 4 C 1.449571 2.477444 1.334999 0.000000 5 H 1.105243 2.115049 3.401239 2.156836 0.000000 6 H 2.156673 3.400960 2.114970 1.105267 2.369274 7 C 4.495823 3.646120 3.741520 4.529613 5.564026 8 H 4.687540 3.598321 4.472072 5.036011 5.671421 9 C 5.018006 4.386012 3.749838 4.771676 6.102447 10 H 5.601744 4.919870 4.484351 5.442301 6.637693 11 H 3.473453 4.103461 1.097781 2.128954 4.283831 12 H 2.129554 1.097699 4.103415 3.473633 2.465302 13 H 5.234943 4.854726 3.470824 4.680810 6.325958 14 H 4.244460 3.511012 3.456231 4.203170 5.305194 15 H 2.143865 1.099560 2.807915 2.792303 3.116727 16 H 2.794914 2.810248 1.100218 2.145501 3.863427 6 7 8 9 10 6 H 0.000000 7 C 5.603379 0.000000 8 H 6.138192 1.098428 0.000000 9 C 5.784522 1.326258 2.130824 0.000000 10 H 6.447843 2.130918 2.513973 1.098329 0.000000 11 H 2.464108 4.384009 5.251935 4.156213 4.887412 12 H 4.284305 4.247679 3.923895 5.106142 5.532637 13 H 5.582638 2.130384 3.119824 1.098535 1.848630 14 H 5.223437 1.098783 1.848821 2.130871 3.120274 15 H 3.860937 2.547039 2.561326 3.350734 3.942064 16 H 3.117988 2.662127 3.431160 2.683171 3.461263 11 12 13 14 15 11 H 0.000000 12 H 5.197588 0.000000 13 H 3.591209 5.718678 0.000000 14 H 4.074224 4.184377 2.512724 0.000000 15 H 3.866488 1.852961 3.890981 2.484436 0.000000 16 H 1.853169 3.868253 2.549453 2.509795 2.227162 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 -2.062364 -0.584072 0.118562 2 6 0 -1.093983 -1.502015 0.075938 3 6 0 -0.702477 1.475679 -0.098917 4 6 0 -1.877620 0.845729 -0.032409 5 1 0 -3.110590 -0.896717 0.276794 6 1 0 -2.816832 1.425626 -0.089117 7 6 0 2.401609 -0.589103 -0.415616 8 1 0 2.493978 -1.651500 -0.152322 9 6 0 2.855253 0.384387 0.362513 10 1 0 3.352743 0.194015 1.323027 11 1 0 -0.635721 2.565645 -0.211351 12 1 0 -1.304265 -2.572579 0.196837 13 1 0 2.762622 1.446623 0.098215 14 1 0 1.905451 -0.397901 -1.377174 15 1 0 -0.034965 -1.251686 -0.081698 16 1 0 0.265074 0.954845 -0.043640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8859989 1.4980074 1.1891290 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9905356359 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739289857038E-01 A.U. after 9 cycles Convg = 0.3720D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.06D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.24D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.79D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.38D-05 Max=4.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.21D-06 Max=6.15D-05 LinEq1: Iter= 6 NonCon= 48 RMS=9.85D-07 Max=4.98D-06 LinEq1: Iter= 7 NonCon= 5 RMS=9.01D-08 Max=4.24D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.22D-08 Max=6.64D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.88D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 -0.000002650 -0.000000338 -0.000000394 2 6 0.000002445 -0.000001083 0.000000033 3 6 0.000002535 0.000001437 0.000000394 4 6 -0.000002364 0.000000276 0.000000205 5 1 -0.000000188 -0.000000226 -0.000000054 6 1 -0.000000129 0.000000202 0.000000001 7 6 0.000000104 0.000000869 -0.000000074 8 1 0.000000055 -0.000000311 -0.000000251 9 6 -0.000000017 -0.000001150 0.000000215 10 1 0.000000262 0.000000163 -0.000000598 11 1 0.000000287 0.000000898 0.000000225 12 1 0.000000267 -0.000001085 -0.000000295 13 1 -0.000000227 0.000000498 0.000000343 14 1 -0.000000214 -0.000000059 0.000000364 15 1 -0.000000075 -0.000000194 -0.000000069 16 1 -0.000000093 0.000000104 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002216 RMS 0.000000375 Search for a local minimum. Step number 48 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. DE= -9.27D-09 DEPred=-9.11D-09 R= 1.02D+00 Trust test= 1.02D+00 RLast= 1.07D-02 DXMaxT set to 7.84D-02 ITU= 0 0 0 0 -1 -1 0 0 1 1 0 -1 0 1 0 -1 0 0 0 0 ITU= -1 -1 1 -1 1 -1 1 1 0 -1 1 1 1 0 -1 1 -1 1 0 1 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00002 0.00004 0.00006 0.00010 0.00015 Eigenvalues --- 0.00054 0.00078 0.00532 0.00635 0.00693 Eigenvalues --- 0.00921 0.01001 0.01072 0.01200 0.01308 Eigenvalues --- 0.02778 0.02903 0.03313 0.03439 0.04413 Eigenvalues --- 0.05034 0.05110 0.05465 0.05630 0.06295 Eigenvalues --- 0.07063 0.07600 0.08433 0.19647 0.19969 Eigenvalues --- 0.26057 0.27732 0.30500 0.32464 0.33536 Eigenvalues --- 0.33808 0.34553 0.35414 0.43867 0.47460 Eigenvalues --- 0.57524 0.73346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 RFO step: Lambda=-3.37878603D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.06859 -0.06424 -0.00436 Iteration 1 RMS(Cart)= 0.00009889 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52276 0.00000 0.00000 0.00000 0.00000 2.52276 R2 2.73929 0.00000 0.00000 0.00000 0.00000 2.73929 R3 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 R4 8.49587 0.00000 -0.00001 0.00000 -0.00002 8.49586 R5 8.02087 0.00000 -0.00001 0.00001 0.00000 8.02087 R6 6.89017 0.00000 -0.00002 -0.00001 -0.00003 6.89014 R7 6.79984 0.00000 0.00006 0.00001 0.00007 6.79991 R8 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 R9 6.63485 0.00000 0.00008 0.00002 0.00010 6.63495 R10 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 R11 2.52278 0.00000 0.00000 0.00000 0.00000 2.52278 R12 7.08617 0.00000 0.00009 0.00001 0.00010 7.08627 R13 8.47419 0.00000 0.00023 0.00004 0.00027 8.47446 R14 2.07451 0.00000 0.00000 0.00000 0.00000 2.07450 R15 6.55891 0.00000 -0.00004 -0.00002 -0.00006 6.55885 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R17 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 R18 9.01716 0.00000 0.00001 -0.00001 0.00000 9.01716 R19 8.84545 0.00000 -0.00009 -0.00003 -0.00012 8.84533 R20 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 R21 2.50626 0.00000 0.00000 0.00000 0.00000 2.50627 R22 8.02695 0.00000 -0.00003 -0.00001 -0.00004 8.02691 R23 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R24 4.81321 0.00000 -0.00002 -0.00001 -0.00003 4.81318 R25 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R26 7.85411 0.00000 0.00018 0.00003 0.00022 7.85432 R27 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R28 5.07046 0.00000 0.00006 0.00001 0.00006 5.07052 A1 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A2 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A3 1.99852 0.00000 0.00000 0.00000 0.00000 1.99852 A4 1.43254 0.00000 0.00001 0.00000 0.00001 1.43255 A5 1.37035 0.00000 -0.00004 -0.00001 -0.00005 1.37030 A6 2.85209 0.00000 0.00000 0.00000 -0.00001 2.85209 A7 2.82229 0.00000 0.00005 0.00001 0.00005 2.82235 A8 2.42475 0.00000 0.00002 0.00001 0.00002 2.42478 A9 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A10 2.14918 0.00000 0.00000 0.00000 0.00000 2.14918 A11 1.72894 0.00000 -0.00001 0.00000 -0.00002 1.72892 A12 0.52560 0.00000 -0.00001 0.00000 -0.00001 0.52559 A13 0.28382 0.00000 0.00000 0.00000 0.00001 0.28383 A14 2.11290 0.00000 0.00006 0.00001 0.00006 2.11296 A15 2.00681 0.00000 0.00000 0.00000 0.00000 2.00681 A16 0.30542 0.00000 -0.00001 0.00000 -0.00001 0.30541 A17 2.27229 0.00000 -0.00007 -0.00002 -0.00009 2.27220 A18 2.12603 0.00000 0.00000 0.00000 0.00000 2.12603 A19 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A20 1.83512 0.00000 0.00009 0.00002 0.00011 1.83523 A21 0.39443 0.00000 -0.00003 0.00000 -0.00003 0.39440 A22 0.32861 0.00000 -0.00007 0.00000 -0.00008 0.32853 A23 1.52420 0.00000 0.00005 0.00001 0.00006 1.52426 A24 2.00610 0.00000 0.00000 0.00000 0.00000 2.00611 A25 0.48477 0.00000 -0.00004 -0.00001 -0.00005 0.48472 A26 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A27 1.99825 0.00000 0.00000 0.00000 0.00000 1.99825 A28 1.59322 0.00000 -0.00004 -0.00001 -0.00005 1.59317 A29 1.82354 0.00000 -0.00004 -0.00001 -0.00005 1.82349 A30 2.09194 0.00000 0.00000 0.00000 0.00000 2.09195 A31 2.68560 0.00000 0.00005 0.00001 0.00005 2.68565 A32 2.45985 0.00000 0.00003 0.00001 0.00004 2.45989 A33 1.62692 0.00000 0.00005 0.00001 0.00005 1.62698 A34 1.84325 0.00000 -0.00004 -0.00001 -0.00006 1.84319 A35 0.48885 0.00000 0.00000 0.00000 0.00000 0.48885 A36 0.26482 0.00000 0.00000 0.00000 0.00000 0.26482 A37 2.01818 0.00000 -0.00008 -0.00002 -0.00010 2.01808 A38 2.14187 0.00000 0.00000 0.00000 0.00000 2.14187 A39 1.14523 0.00000 0.00003 0.00000 0.00003 1.14527 A40 1.99989 0.00000 0.00000 0.00000 0.00000 1.99988 A41 1.36680 0.00000 0.00004 0.00001 0.00005 1.36685 A42 2.16105 0.00000 -0.00012 -0.00003 -0.00015 2.16090 A43 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A44 2.02778 0.00000 -0.00008 -0.00002 -0.00010 2.02767 A45 1.38318 0.00000 0.00009 0.00002 0.00011 1.38329 A46 0.22415 0.00000 0.00000 0.00000 0.00000 0.22415 A47 1.29535 0.00000 0.00005 0.00001 0.00006 1.29541 A48 1.38665 0.00000 -0.00002 0.00000 -0.00003 1.38662 A49 1.24838 0.00000 0.00000 0.00000 0.00000 1.24838 A50 2.13934 0.00000 0.00007 0.00001 0.00007 2.13941 A51 0.46174 0.00000 0.00000 0.00000 0.00000 0.46174 A52 0.13740 0.00000 0.00003 0.00001 0.00004 0.13743 A53 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A54 1.58771 0.00000 -0.00006 -0.00001 -0.00007 1.58764 A55 2.14095 0.00000 0.00000 0.00000 0.00000 2.14095 A56 1.30472 0.00000 0.00000 0.00000 0.00000 1.30472 A57 2.20454 0.00000 0.00015 0.00002 0.00017 2.20472 A58 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A59 2.22242 0.00000 0.00009 0.00002 0.00011 2.22253 A60 0.91281 0.00000 -0.00006 -0.00001 -0.00007 0.91274 A61 0.33833 0.00000 -0.00003 -0.00001 -0.00004 0.33829 A62 1.24148 0.00000 -0.00007 -0.00002 -0.00009 1.24139 D1 0.09168 0.00000 -0.00009 -0.00001 -0.00010 0.09158 D2 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D3 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D4 -3.05421 0.00000 -0.00009 -0.00001 -0.00010 -3.05431 D5 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D6 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D7 -0.12824 0.00000 -0.00006 0.00000 -0.00006 -0.12830 D8 3.01783 0.00000 -0.00006 0.00000 -0.00006 3.01777 D9 -0.20047 0.00000 -0.00005 -0.00001 -0.00006 -0.20053 D10 -0.17083 0.00000 -0.00011 -0.00002 -0.00013 -0.17096 D11 3.01744 0.00000 -0.00006 0.00000 -0.00006 3.01738 D12 -0.11967 0.00000 -0.00006 0.00000 -0.00006 -0.11973 D13 2.94521 0.00000 -0.00005 -0.00001 -0.00006 2.94515 D14 2.97485 0.00000 -0.00011 -0.00002 -0.00013 2.97472 D15 -0.11971 0.00000 -0.00005 0.00000 -0.00005 -0.11976 D16 3.02636 0.00000 -0.00005 0.00000 -0.00005 3.02631 D17 -0.19194 0.00000 -0.00004 -0.00001 -0.00005 -0.19199 D18 -0.16230 0.00000 -0.00010 -0.00002 -0.00012 -0.16242 D19 -0.36069 0.00000 -0.00004 0.00000 -0.00004 -0.36072 D20 2.78538 0.00000 -0.00004 0.00000 -0.00004 2.78535 D21 -0.43291 0.00000 -0.00003 -0.00001 -0.00004 -0.43295 D22 -0.40328 0.00000 -0.00009 -0.00002 -0.00011 -0.40338 D23 2.97982 0.00000 0.00022 0.00004 0.00027 2.98008 D24 0.79296 0.00000 0.00022 0.00004 0.00026 0.79322 D25 -3.13657 0.00000 0.00000 0.00000 0.00001 -3.13657 D26 -3.11547 0.00000 0.00002 0.00001 0.00003 -3.11544 D27 -0.14762 0.00000 0.00025 0.00005 0.00029 -0.14733 D28 -2.33447 0.00000 0.00024 0.00005 0.00029 -2.33419 D29 0.01918 0.00000 0.00003 0.00001 0.00003 0.01921 D30 0.04028 0.00000 0.00005 0.00001 0.00006 0.04034 D31 -2.06657 0.00000 -0.00017 -0.00003 -0.00020 -2.06677 D32 -0.38279 0.00000 0.00008 -0.00001 0.00007 -0.38272 D33 2.75410 0.00000 0.00008 -0.00001 0.00007 2.75417 D34 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D35 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D36 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D37 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D38 0.74134 0.00000 0.00021 0.00004 0.00025 0.74159 D39 -1.31103 0.00000 0.00022 0.00004 0.00025 -1.31078 D40 3.10359 0.00000 0.00001 -0.00001 0.00000 3.10359 D41 2.71493 0.00000 0.00014 -0.00003 0.00011 2.71504 D42 -2.55928 0.00000 0.00021 0.00001 0.00022 -2.55906 D43 1.67153 0.00000 0.00022 0.00001 0.00023 1.67176 D44 -0.19704 0.00000 0.00001 -0.00003 -0.00002 -0.19706 D45 -0.58569 0.00000 0.00014 -0.00006 0.00009 -0.58560 D46 -3.10795 0.00000 -0.00035 -0.00009 -0.00044 -3.10839 D47 -0.38230 0.00000 -0.00008 -0.00002 -0.00010 -0.38240 D48 -0.22798 0.00000 -0.00005 -0.00001 -0.00006 -0.22804 D49 1.82089 0.00000 0.00003 0.00000 0.00003 1.82092 D50 -0.54649 0.00000 -0.00012 -0.00003 -0.00014 -0.54663 D51 -1.31968 0.00000 0.00002 0.00000 0.00003 -1.31965 D52 -0.35895 0.00000 -0.00008 -0.00002 -0.00010 -0.35905 D53 -0.58094 0.00000 -0.00012 -0.00002 -0.00014 -0.58108 D54 -0.42663 0.00000 -0.00008 -0.00001 -0.00010 -0.42672 D55 1.62224 0.00000 -0.00001 -0.00001 -0.00001 1.62223 D56 -0.74514 0.00000 -0.00015 -0.00003 -0.00018 -0.74532 D57 -1.51833 0.00000 -0.00001 0.00000 -0.00001 -1.51834 D58 -0.55760 0.00000 -0.00011 -0.00003 -0.00014 -0.55774 D59 -2.20447 0.00000 -0.00011 -0.00002 -0.00013 -2.20460 D60 -2.05016 0.00000 -0.00008 -0.00001 -0.00009 -2.05024 D61 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D62 -2.36867 0.00000 -0.00014 -0.00003 -0.00017 -2.36883 D63 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D64 -2.18113 0.00000 -0.00011 -0.00002 -0.00013 -2.18126 D65 -0.79458 0.00000 -0.00014 -0.00003 -0.00017 -0.79475 D66 -0.64027 0.00000 -0.00011 -0.00002 -0.00013 -0.64039 D67 1.40860 0.00000 -0.00003 -0.00001 -0.00004 1.40856 D68 -0.95878 0.00000 -0.00017 -0.00003 -0.00021 -0.95898 D69 -1.73197 0.00000 -0.00003 -0.00001 -0.00004 -1.73201 D70 -0.77124 0.00000 -0.00014 -0.00003 -0.00017 -0.77141 D71 0.94017 0.00000 -0.00011 -0.00002 -0.00013 0.94004 D72 1.09449 0.00000 -0.00008 -0.00001 -0.00009 1.09440 D73 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D74 0.77598 0.00000 -0.00014 -0.00003 -0.00017 0.77581 D75 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D76 0.96351 0.00000 -0.00010 -0.00002 -0.00013 0.96338 D77 -0.58608 0.00000 -0.00011 -0.00002 -0.00014 -0.58622 D78 -0.43176 0.00000 -0.00008 -0.00001 -0.00009 -0.43186 D79 1.61711 0.00000 0.00000 0.00000 -0.00001 1.61710 D80 -0.75027 0.00000 -0.00015 -0.00003 -0.00018 -0.75045 D81 -1.52346 0.00000 -0.00001 0.00000 -0.00001 -1.52347 D82 -0.56274 0.00000 -0.00011 -0.00003 -0.00014 -0.56287 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-4.914366D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4496 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1052 -DE/DX = 0.0 ! ! R4 R(1,7) 4.4958 -DE/DX = 0.0 ! ! R5 R(1,14) 4.2445 -DE/DX = 0.0 ! ! R6 R(2,7) 3.6461 -DE/DX = 0.0 ! ! R7 R(2,8) 3.5983 -DE/DX = 0.0 ! ! R8 R(2,12) 1.0977 -DE/DX = 0.0 ! ! R9 R(2,14) 3.511 -DE/DX = 0.0 ! ! R10 R(2,15) 1.0996 -DE/DX = 0.0 ! ! R11 R(3,4) 1.335 -DE/DX = 0.0 ! ! R12 R(3,9) 3.7498 -DE/DX = 0.0 ! ! R13 R(3,10) 4.4844 -DE/DX = 0.0 ! ! R14 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R15 R(3,13) 3.4708 -DE/DX = 0.0 ! ! R16 R(3,16) 1.1002 -DE/DX = 0.0 ! ! R17 R(4,6) 1.1053 -DE/DX = 0.0 ! ! R18 R(4,9) 4.7717 -DE/DX = 0.0 ! ! R19 R(4,13) 4.6808 -DE/DX = 0.0 ! ! R20 R(7,8) 1.0984 -DE/DX = 0.0 ! ! R21 R(7,9) 1.3263 -DE/DX = 0.0 ! ! R22 R(7,12) 4.2477 -DE/DX = 0.0 ! ! R23 R(7,14) 1.0988 -DE/DX = 0.0 ! ! R24 R(7,15) 2.547 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R26 R(9,11) 4.1562 -DE/DX = 0.0 ! ! R27 R(9,13) 1.0985 -DE/DX = 0.0 ! ! R28 R(9,16) 2.6832 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.6232 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8697 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.5067 -DE/DX = 0.0 ! ! A4 A(4,1,7) 82.0786 -DE/DX = 0.0 ! ! A5 A(4,1,14) 78.5153 -DE/DX = 0.0 ! ! A6 A(5,1,7) 163.413 -DE/DX = 0.0 ! ! A7 A(5,1,14) 161.7054 -DE/DX = 0.0 ! ! A8 A(1,2,8) 138.9282 -DE/DX = 0.0 ! ! A9 A(1,2,12) 121.8792 -DE/DX = 0.0 ! ! A10 A(1,2,15) 123.1392 -DE/DX = 0.0 ! ! A11 A(8,2,12) 99.0609 -DE/DX = 0.0 ! ! A12 A(8,2,14) 30.1146 -DE/DX = 0.0 ! ! A13 A(8,2,15) 16.2618 -DE/DX = 0.0 ! ! A14 A(12,2,14) 121.06 -DE/DX = 0.0 ! ! A15 A(12,2,15) 114.9816 -DE/DX = 0.0 ! ! A16 A(14,2,15) 17.4991 -DE/DX = 0.0 ! ! A17 A(4,3,10) 130.1926 -DE/DX = 0.0 ! ! A18 A(4,3,11) 121.8127 -DE/DX = 0.0 ! ! A19 A(4,3,16) 123.2457 -DE/DX = 0.0 ! ! A20 A(10,3,11) 105.1448 -DE/DX = 0.0 ! ! A21 A(10,3,13) 22.5992 -DE/DX = 0.0 ! ! A22 A(10,3,16) 18.8278 -DE/DX = 0.0 ! ! A23 A(11,3,13) 87.3302 -DE/DX = 0.0 ! ! A24 A(11,3,16) 114.9413 -DE/DX = 0.0 ! ! A25 A(13,3,16) 27.775 -DE/DX = 0.0 ! ! A26 A(1,4,3) 125.6486 -DE/DX = 0.0 ! ! A27 A(1,4,6) 114.4913 -DE/DX = 0.0 ! ! A28 A(1,4,9) 91.285 -DE/DX = 0.0 ! ! A29 A(1,4,13) 104.481 -DE/DX = 0.0 ! ! A30 A(3,4,6) 119.8596 -DE/DX = 0.0 ! ! A31 A(6,4,9) 153.8734 -DE/DX = 0.0 ! ! A32 A(6,4,13) 140.9389 -DE/DX = 0.0 ! ! A33 A(1,7,8) 93.2159 -DE/DX = 0.0 ! ! A34 A(1,7,9) 105.6103 -DE/DX = 0.0 ! ! A35 A(1,7,12) 28.0088 -DE/DX = 0.0 ! ! A36 A(1,7,15) 15.1733 -DE/DX = 0.0 ! ! A37 A(2,7,9) 115.6333 -DE/DX = 0.0 ! ! A38 A(8,7,9) 122.7201 -DE/DX = 0.0 ! ! A39 A(8,7,12) 65.6171 -DE/DX = 0.0 ! ! A40 A(8,7,14) 114.585 -DE/DX = 0.0 ! ! A41 A(8,7,15) 78.3119 -DE/DX = 0.0 ! ! A42 A(9,7,12) 123.8193 -DE/DX = 0.0 ! ! A43 A(9,7,14) 122.6947 -DE/DX = 0.0 ! ! A44 A(9,7,15) 116.1831 -DE/DX = 0.0 ! ! A45 A(12,7,14) 79.2502 -DE/DX = 0.0 ! ! A46 A(12,7,15) 12.8426 -DE/DX = 0.0 ! ! A47 A(14,7,15) 74.2183 -DE/DX = 0.0 ! ! A48 A(3,9,7) 79.4492 -DE/DX = 0.0 ! ! A49 A(4,9,7) 71.527 -DE/DX = 0.0 ! ! A50 A(4,9,10) 122.5751 -DE/DX = 0.0 ! ! A51 A(4,9,11) 26.4556 -DE/DX = 0.0 ! ! A52 A(4,9,16) 7.8723 -DE/DX = 0.0 ! ! A53 A(7,9,10) 122.738 -DE/DX = 0.0 ! ! A54 A(7,9,11) 90.9691 -DE/DX = 0.0 ! ! A55 A(7,9,13) 122.6672 -DE/DX = 0.0 ! ! A56 A(7,9,16) 74.7549 -DE/DX = 0.0 ! ! A57 A(10,9,11) 126.311 -DE/DX = 0.0 ! ! A58 A(10,9,13) 114.5948 -DE/DX = 0.0 ! ! A59 A(10,9,16) 127.3355 -DE/DX = 0.0 ! ! A60 A(11,9,13) 52.3004 -DE/DX = 0.0 ! ! A61 A(11,9,16) 19.3848 -DE/DX = 0.0 ! ! A62 A(13,9,16) 71.1314 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 5.2528 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.9163 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 0.0369 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -174.9932 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.1623 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 179.7909 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -7.3478 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 172.9088 -DE/DX = 0.0 ! ! D9 D(2,1,4,9) -11.4861 -DE/DX = 0.0 ! ! D10 D(2,1,4,13) -9.788 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 172.8867 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -6.8568 -DE/DX = 0.0 ! ! D13 D(5,1,4,9) 168.7483 -DE/DX = 0.0 ! ! D14 D(5,1,4,13) 170.4464 -DE/DX = 0.0 ! ! D15 D(7,1,4,3) -6.8588 -DE/DX = 0.0 ! ! D16 D(7,1,4,6) 173.3977 -DE/DX = 0.0 ! ! D17 D(7,1,4,9) -10.9972 -DE/DX = 0.0 ! ! D18 D(7,1,4,13) -9.2991 -DE/DX = 0.0 ! ! D19 D(14,1,4,3) -20.6658 -DE/DX = 0.0 ! ! D20 D(14,1,4,6) 159.5908 -DE/DX = 0.0 ! ! D21 D(14,1,4,9) -24.8041 -DE/DX = 0.0 ! ! D22 D(14,1,4,13) -23.106 -DE/DX = 0.0 ! ! D23 D(4,1,7,8) 170.7308 -DE/DX = 0.0 ! ! D24 D(4,1,7,9) 45.4334 -DE/DX = 0.0 ! ! D25 D(4,1,7,12) -179.7125 -DE/DX = 0.0 ! ! D26 D(4,1,7,15) -178.5033 -DE/DX = 0.0 ! ! D27 D(5,1,7,8) -8.458 -DE/DX = 0.0 ! ! D28 D(5,1,7,9) -133.7555 -DE/DX = 0.0 ! ! D29 D(5,1,7,12) 1.0987 -DE/DX = 0.0 ! ! D30 D(5,1,7,15) 2.3079 -DE/DX = 0.0 ! ! D31 D(7,2,14,1) -118.4057 -DE/DX = 0.0 ! ! D32 D(10,3,4,1) -21.9325 -DE/DX = 0.0 ! ! D33 D(10,3,4,6) 157.7983 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) -179.8379 -DE/DX = 0.0 ! ! D35 D(11,3,4,6) -0.1071 -DE/DX = 0.0 ! ! D36 D(16,3,4,1) -0.0171 -DE/DX = 0.0 ! ! D37 D(16,3,4,6) 179.7137 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 42.4756 -DE/DX = 0.0 ! ! D39 D(1,4,9,10) -75.1166 -DE/DX = 0.0 ! ! D40 D(1,4,9,11) 177.8224 -DE/DX = 0.0 ! ! D41 D(1,4,9,16) 155.5542 -DE/DX = 0.0 ! ! D42 D(6,4,9,7) -146.6362 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) 95.7716 -DE/DX = 0.0 ! ! D44 D(6,4,9,11) -11.2894 -DE/DX = 0.0 ! ! D45 D(6,4,9,16) -33.5576 -DE/DX = 0.0 ! ! D46 D(9,4,13,3) -178.0726 -DE/DX = 0.0 ! ! D47 D(1,7,9,3) -21.9039 -DE/DX = 0.0 ! ! D48 D(1,7,9,4) -13.0622 -DE/DX = 0.0 ! ! D49 D(1,7,9,10) 104.3294 -DE/DX = 0.0 ! ! D50 D(1,7,9,11) -31.3114 -DE/DX = 0.0 ! ! D51 D(1,7,9,13) -75.612 -DE/DX = 0.0 ! ! D52 D(1,7,9,16) -20.5665 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -33.2856 -DE/DX = 0.0 ! ! D54 D(2,7,9,4) -24.4439 -DE/DX = 0.0 ! ! D55 D(2,7,9,10) 92.9478 -DE/DX = 0.0 ! ! D56 D(2,7,9,11) -42.6931 -DE/DX = 0.0 ! ! D57 D(2,7,9,13) -86.9936 -DE/DX = 0.0 ! ! D58 D(2,7,9,16) -31.9482 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -126.307 -DE/DX = 0.0 ! ! D60 D(8,7,9,4) -117.4653 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) -0.0737 -DE/DX = 0.0 ! ! D62 D(8,7,9,11) -135.7146 -DE/DX = 0.0 ! ! D63 D(8,7,9,13) 179.9849 -DE/DX = 0.0 ! ! D64 D(8,7,9,16) -124.9696 -DE/DX = 0.0 ! ! D65 D(12,7,9,3) -45.5264 -DE/DX = 0.0 ! ! D66 D(12,7,9,4) -36.6846 -DE/DX = 0.0 ! ! D67 D(12,7,9,10) 80.707 -DE/DX = 0.0 ! ! D68 D(12,7,9,11) -54.9339 -DE/DX = 0.0 ! ! D69 D(12,7,9,13) -99.2344 -DE/DX = 0.0 ! ! D70 D(12,7,9,16) -44.1889 -DE/DX = 0.0 ! ! D71 D(14,7,9,3) 53.8677 -DE/DX = 0.0 ! ! D72 D(14,7,9,4) 62.7094 -DE/DX = 0.0 ! ! D73 D(14,7,9,10) -179.899 -DE/DX = 0.0 ! ! D74 D(14,7,9,11) 44.4601 -DE/DX = 0.0 ! ! D75 D(14,7,9,13) 0.1596 -DE/DX = 0.0 ! ! D76 D(14,7,9,16) 55.2051 -DE/DX = 0.0 ! ! D77 D(15,7,9,3) -33.5799 -DE/DX = 0.0 ! ! D78 D(15,7,9,4) -24.7382 -DE/DX = 0.0 ! ! D79 D(15,7,9,10) 92.6534 -DE/DX = 0.0 ! ! D80 D(15,7,9,11) -42.9875 -DE/DX = 0.0 ! ! D81 D(15,7,9,13) -87.288 -DE/DX = 0.0 ! ! D82 D(15,7,9,16) -32.2425 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025285 0.798697 0.220582 2 6 0 0.958942 1.593160 0.338641 3 6 0 0.900917 -1.338973 -0.331985 4 6 0 1.998959 -0.597709 -0.167508 5 1 0 3.035294 1.199339 0.422887 6 1 0 2.995762 -1.047958 -0.326481 7 6 0 -2.422900 0.378108 -0.278599 8 1 0 -2.627639 1.364096 0.160096 9 6 0 -2.744302 -0.756937 0.327482 10 1 0 -3.235706 -0.787580 1.309271 11 1 0 0.954498 -2.395386 -0.625657 12 1 0 1.050326 2.645703 0.636543 13 1 0 -2.539347 -1.742571 -0.112176 14 1 0 -1.932752 0.407957 -1.261548 15 1 0 -0.068789 1.252202 0.147464 16 1 0 -0.117423 -0.949592 -0.184184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334989 0.000000 3 C 2.477734 3.008407 0.000000 4 C 1.449571 2.477444 1.334999 0.000000 5 H 1.105243 2.115049 3.401239 2.156836 0.000000 6 H 2.156673 3.400960 2.114970 1.105267 2.369274 7 C 4.495823 3.646120 3.741520 4.529613 5.564026 8 H 4.687540 3.598321 4.472072 5.036011 5.671421 9 C 5.018006 4.386012 3.749838 4.771676 6.102447 10 H 5.601744 4.919870 4.484351 5.442301 6.637693 11 H 3.473453 4.103461 1.097781 2.128954 4.283831 12 H 2.129554 1.097699 4.103415 3.473633 2.465302 13 H 5.234943 4.854726 3.470824 4.680810 6.325958 14 H 4.244460 3.511012 3.456231 4.203170 5.305194 15 H 2.143865 1.099560 2.807915 2.792303 3.116727 16 H 2.794914 2.810248 1.100218 2.145501 3.863427 6 7 8 9 10 6 H 0.000000 7 C 5.603379 0.000000 8 H 6.138192 1.098428 0.000000 9 C 5.784522 1.326258 2.130824 0.000000 10 H 6.447843 2.130918 2.513973 1.098329 0.000000 11 H 2.464108 4.384009 5.251935 4.156213 4.887412 12 H 4.284305 4.247679 3.923895 5.106142 5.532637 13 H 5.582638 2.130384 3.119824 1.098535 1.848630 14 H 5.223437 1.098783 1.848821 2.130871 3.120274 15 H 3.860937 2.547039 2.561326 3.350734 3.942064 16 H 3.117988 2.662127 3.431160 2.683171 3.461263 11 12 13 14 15 11 H 0.000000 12 H 5.197588 0.000000 13 H 3.591209 5.718678 0.000000 14 H 4.074224 4.184377 2.512724 0.000000 15 H 3.866488 1.852961 3.890981 2.484436 0.000000 16 H 1.853169 3.868253 2.549453 2.509795 2.227162 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 -2.062364 -0.584072 0.118562 2 6 0 -1.093983 -1.502015 0.075938 3 6 0 -0.702477 1.475679 -0.098917 4 6 0 -1.877620 0.845729 -0.032409 5 1 0 -3.110590 -0.896717 0.276794 6 1 0 -2.816832 1.425626 -0.089117 7 6 0 2.401609 -0.589103 -0.415616 8 1 0 2.493978 -1.651500 -0.152322 9 6 0 2.855253 0.384387 0.362513 10 1 0 3.352743 0.194015 1.323027 11 1 0 -0.635721 2.565645 -0.211351 12 1 0 -1.304265 -2.572579 0.196837 13 1 0 2.762622 1.446623 0.098215 14 1 0 1.905451 -0.397901 -1.377174 15 1 0 -0.034965 -1.251686 -0.081698 16 1 0 0.265074 0.954845 -0.043640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8859989 1.4980074 1.1891290 ********************************************************************** 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) Virtual (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 -- -1.32608 -1.22271 -1.12344 -0.88628 -0.80806 Alpha occ. eigenvalues -- -0.69915 -0.61813 -0.58452 -0.54982 -0.52736 Alpha occ. eigenvalues -- -0.51260 -0.44764 -0.43884 -0.43758 -0.43611 Alpha occ. eigenvalues -- -0.38888 -0.34231 Alpha virt. eigenvalues -- 0.01903 0.04887 0.08629 0.14430 0.14653 Alpha virt. eigenvalues -- 0.14732 0.15830 0.15913 0.17132 0.18364 Alpha virt. eigenvalues -- 0.18880 0.19139 0.20102 0.20914 0.21000 Alpha virt. eigenvalues -- 0.21246 0.22155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211434 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136567 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881235 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881430 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.224152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.889315 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.216348 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888820 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888645 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.889934 0.000000 0.000000 0.000000 14 H 0.000000 0.888290 0.000000 0.000000 15 H 0.000000 0.000000 0.883588 0.000000 16 H 0.000000 0.000000 0.000000 0.881933 Mulliken atomic charges: 1 1 C -0.136303 2 C -0.211434 3 C -0.212835 4 C -0.136567 5 H 0.118765 6 H 0.118570 7 C -0.224152 8 H 0.110685 9 C -0.216348 10 H 0.111180 11 H 0.110829 12 H 0.111355 13 H 0.110066 14 H 0.111710 15 H 0.116412 16 H 0.118067 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017538 2 C 0.016333 3 C 0.016061 4 C -0.017997 7 C -0.001757 9 C 0.004898 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.088484 2 C -0.193300 3 C -0.193963 4 C -0.087431 5 H 0.092480 6 H 0.091699 7 C -0.199054 8 H 0.092516 9 C -0.178095 10 H 0.094423 11 H 0.097908 12 H 0.098857 13 H 0.090241 14 H 0.092709 15 H 0.093553 16 H 0.095942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003996 2 C -0.000890 3 C -0.000113 4 C 0.004268 5 H 0.000000 6 H 0.000000 7 C -0.013829 8 H 0.000000 9 C 0.006569 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1523 Y= -0.0071 Z= 0.0105 Tot= 0.1528 N-N= 1.289905356359D+02 E-N=-2.140138540905D+02 KE=-2.112037189064D+01 Exact polarizability: 54.222 5.253 74.775 6.287 2.560 25.011 Approx polarizability: 39.596 3.541 50.906 3.643 3.675 17.394 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -0.3064 -0.0743 -0.0108 0.6211 0.9048 1.6410 Low frequencies --- 15.2085 42.4545 50.2814 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.2084 42.4545 50.2814 Red. masses -- 2.1191 1.9970 2.3311 Frc consts -- 0.0003 0.0021 0.0035 IR Inten -- 0.0084 0.0064 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.08 0.05 0.01 0.13 0.06 0.00 -0.11 2 6 0.07 0.03 0.07 0.02 0.00 -0.15 0.13 0.06 0.09 3 6 -0.04 0.04 -0.09 0.02 0.00 -0.11 -0.03 0.07 0.05 4 6 -0.02 -0.01 -0.05 0.03 0.01 0.09 0.00 0.02 0.04 5 1 0.06 -0.02 0.18 0.08 0.03 0.41 0.04 -0.08 -0.41 6 1 -0.04 -0.05 -0.12 0.02 0.02 0.24 -0.02 -0.01 0.15 7 6 0.00 0.07 -0.15 0.04 -0.05 0.02 0.05 -0.13 -0.04 8 1 0.07 0.00 -0.47 -0.07 -0.02 0.17 0.26 -0.11 -0.01 9 6 -0.06 -0.13 0.15 -0.14 0.03 0.03 -0.21 -0.02 -0.03 10 1 -0.04 -0.39 0.09 -0.41 0.12 0.19 -0.23 0.11 0.01 11 1 -0.08 0.03 -0.19 0.01 0.00 -0.13 -0.07 0.09 0.17 12 1 0.12 0.03 0.17 0.04 0.00 -0.11 0.16 0.04 -0.03 13 1 -0.13 -0.06 0.47 -0.04 0.00 -0.11 -0.41 -0.04 -0.06 14 1 -0.02 0.33 -0.09 0.30 -0.14 -0.13 0.07 -0.26 -0.07 15 1 0.05 0.05 -0.04 -0.02 -0.01 -0.44 0.16 0.13 0.39 16 1 -0.02 0.08 -0.03 0.03 -0.01 -0.26 0.00 0.10 -0.06 4 5 6 A A A Frequencies -- 65.1185 75.5164 89.4055 Red. masses -- 2.2506 1.5279 1.7873 Frc consts -- 0.0056 0.0051 0.0084 IR Inten -- 0.0151 0.0834 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 0.00 0.01 0.07 0.06 -0.02 0.01 2 6 -0.02 -0.04 0.03 0.00 0.03 -0.07 0.12 0.05 -0.02 3 6 0.13 -0.05 0.15 -0.06 0.05 0.06 -0.11 0.09 0.06 4 6 0.10 -0.01 -0.14 -0.05 0.00 -0.07 -0.06 -0.01 -0.05 5 1 0.03 0.08 0.15 0.03 0.01 0.30 0.09 -0.09 0.08 6 1 0.12 -0.01 -0.52 -0.07 -0.05 -0.29 -0.11 -0.10 -0.18 7 6 -0.07 0.04 -0.06 0.09 -0.09 0.04 -0.08 -0.05 0.03 8 1 -0.16 0.05 0.00 0.45 -0.07 -0.05 -0.47 -0.03 0.22 9 6 -0.16 0.05 -0.02 0.01 0.00 -0.02 0.07 -0.07 -0.03 10 1 -0.33 0.07 0.07 0.31 0.08 -0.16 -0.20 -0.07 0.11 11 1 0.19 -0.06 0.01 -0.09 0.04 -0.05 -0.19 0.09 0.01 12 1 -0.06 -0.02 0.16 0.05 0.03 0.04 0.22 0.04 0.03 13 1 -0.06 0.04 -0.08 -0.35 -0.01 0.06 0.47 -0.08 -0.22 14 1 0.09 0.02 -0.14 -0.20 -0.17 0.17 0.18 -0.04 -0.10 15 1 -0.02 -0.11 -0.10 -0.03 0.04 -0.31 0.09 0.13 -0.10 16 1 0.10 -0.06 0.53 -0.05 0.09 0.29 -0.07 0.18 0.19 7 8 9 A A A Frequencies -- 121.4164 315.7485 489.6520 Red. masses -- 2.3877 2.5982 1.1395 Frc consts -- 0.0207 0.1526 0.1610 IR Inten -- 0.0306 0.1595 8.6231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.00 -0.09 0.01 0.01 0.01 0.00 -0.07 2 6 -0.10 0.01 0.06 0.11 0.22 -0.02 0.01 -0.01 0.03 3 6 -0.06 -0.02 0.05 0.05 -0.24 0.01 0.00 -0.01 0.03 4 6 -0.08 0.01 -0.02 -0.10 0.01 0.00 -0.02 0.01 -0.07 5 1 -0.11 0.03 -0.03 -0.04 -0.11 0.03 0.05 0.03 0.22 6 1 -0.06 0.02 -0.10 -0.02 0.12 -0.02 -0.01 0.04 0.23 7 6 0.27 -0.01 -0.10 -0.02 0.00 0.01 0.00 0.00 0.00 8 1 0.07 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.35 0.02 0.23 0.02 0.00 -0.01 0.01 0.00 0.00 11 1 -0.02 -0.03 0.03 0.33 -0.27 -0.02 0.04 0.04 0.54 12 1 -0.11 0.01 0.08 0.39 0.17 -0.02 0.03 0.04 0.54 13 1 0.26 -0.01 -0.09 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.66 -0.03 -0.30 -0.03 0.00 0.01 0.00 0.00 0.00 15 1 -0.10 0.00 0.08 0.05 0.47 -0.06 -0.04 -0.08 -0.37 16 1 -0.07 -0.04 0.12 -0.07 -0.47 0.06 -0.02 -0.09 -0.37 10 11 12 A A A Frequencies -- 592.8323 698.9824 835.3321 Red. masses -- 2.1233 1.3028 1.0491 Frc consts -- 0.4397 0.3750 0.4313 IR Inten -- 0.4407 0.0528 0.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.09 -0.01 -0.01 -0.01 -0.11 0.00 0.00 0.00 2 6 0.04 -0.08 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.16 0.13 0.01 0.00 0.01 0.12 0.00 0.00 0.00 5 1 0.20 -0.01 -0.04 -0.01 -0.02 -0.13 0.00 0.00 0.00 6 1 -0.19 0.04 -0.02 0.01 0.02 0.13 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.14 0.43 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.49 -0.08 11 1 0.35 -0.11 -0.10 -0.01 -0.05 -0.56 0.00 0.00 0.00 12 1 -0.37 -0.01 -0.06 0.06 0.05 0.56 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.14 0.43 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.49 -0.08 15 1 0.14 -0.49 0.10 -0.05 -0.05 -0.38 0.00 0.00 0.00 16 1 -0.25 -0.43 0.12 0.01 0.06 0.39 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 876.9010 943.5036 961.5786 Red. masses -- 1.0080 1.1531 1.3877 Frc consts -- 0.4567 0.6048 0.7560 IR Inten -- 0.0402 35.9412 0.0128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.08 -0.01 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.11 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.12 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.08 0.00 0.06 -0.01 5 1 0.00 0.00 0.01 -0.07 -0.07 -0.61 -0.05 0.07 -0.03 6 1 0.00 0.00 0.01 -0.01 -0.08 -0.61 -0.07 -0.05 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.45 -0.02 -0.23 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.44 0.01 0.23 -0.01 0.00 0.00 -0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.02 0.02 0.20 0.56 0.06 -0.01 12 1 0.00 0.00 0.00 0.01 0.02 0.19 0.52 -0.20 -0.05 13 1 0.45 -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.44 0.01 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.01 -0.03 -0.04 -0.26 -0.13 0.38 -0.03 16 1 0.00 0.00 0.00 -0.01 -0.04 -0.26 -0.22 -0.33 0.05 16 17 18 A A A Frequencies -- 997.5603 1054.4772 1055.7071 Red. masses -- 1.4366 1.4257 1.4151 Frc consts -- 0.8423 0.9340 0.9293 IR Inten -- 0.1684 1.2828 28.0947 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.14 0.00 0.00 0.03 -0.01 0.00 -0.04 2 6 0.00 -0.01 0.01 -0.01 0.00 -0.09 0.02 0.01 0.13 3 6 0.00 0.00 -0.02 0.00 0.01 0.11 0.00 0.00 0.00 4 6 0.00 0.02 0.14 0.00 -0.01 -0.04 0.00 0.00 0.00 5 1 0.08 0.05 0.65 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.06 -0.65 0.00 -0.01 0.01 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 -0.08 0.00 0.04 -0.08 0.00 0.04 8 1 0.00 0.00 0.00 0.25 -0.01 -0.13 0.25 -0.01 -0.13 9 6 0.00 0.00 0.00 0.08 0.00 -0.04 0.08 0.00 -0.04 10 1 0.00 0.00 0.00 -0.25 0.02 0.13 -0.26 0.01 0.14 11 1 0.03 0.01 0.04 0.01 -0.04 -0.43 0.00 0.00 -0.03 12 1 0.02 -0.01 -0.03 0.03 0.04 0.34 -0.08 -0.04 -0.54 13 1 0.00 0.00 0.00 -0.25 0.01 0.13 -0.26 0.01 0.14 14 1 0.00 0.00 0.00 0.25 -0.01 -0.13 0.24 -0.01 -0.13 15 1 0.03 0.03 0.22 0.05 0.02 0.36 -0.07 -0.06 -0.57 16 1 0.00 -0.03 -0.22 -0.01 -0.06 -0.46 0.00 -0.01 -0.03 19 20 21 A A A Frequencies -- 1060.4285 1068.4578 1087.5004 Red. masses -- 1.3750 1.1602 1.6413 Frc consts -- 0.9110 0.7804 1.1436 IR Inten -- 50.3056 122.1496 2.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.10 -0.07 0.01 2 6 0.01 0.00 0.06 0.00 0.00 -0.01 0.05 0.11 -0.01 3 6 0.00 0.01 0.13 0.00 0.00 -0.01 -0.02 0.12 -0.01 4 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.08 -0.09 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.25 0.05 6 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.25 0.05 7 6 0.07 0.00 -0.04 0.07 0.00 -0.04 0.01 0.00 0.00 8 1 -0.24 0.01 0.12 -0.42 0.02 0.22 -0.01 0.00 0.01 9 6 -0.06 0.00 0.03 0.08 0.00 -0.04 -0.01 0.00 0.00 10 1 0.16 -0.01 -0.09 -0.45 0.02 0.24 0.02 0.00 -0.01 11 1 -0.01 -0.06 -0.52 0.00 0.00 0.04 0.50 0.06 -0.01 12 1 -0.02 -0.03 -0.25 0.00 0.01 0.03 -0.46 0.19 0.04 13 1 0.17 -0.01 -0.09 -0.45 0.02 0.24 0.02 0.00 -0.02 14 1 -0.26 0.01 0.13 -0.43 0.02 0.22 -0.02 0.00 0.01 15 1 -0.04 -0.02 -0.26 0.01 0.00 0.03 0.14 -0.37 0.01 16 1 0.01 -0.05 -0.57 0.00 0.01 0.04 -0.23 -0.32 0.04 22 23 24 A A A Frequencies -- 1167.0797 1187.8026 1289.7134 Red. masses -- 1.5749 1.4512 1.1433 Frc consts -- 1.2639 1.2063 1.1204 IR Inten -- 0.0026 0.0554 0.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.09 -0.02 -0.02 -0.04 0.01 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.07 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.06 0.01 0.00 4 6 0.00 0.00 0.00 0.06 -0.11 0.02 0.01 -0.04 0.01 5 1 0.00 0.00 0.00 -0.09 0.64 -0.04 -0.22 0.63 -0.03 6 1 0.00 0.00 0.00 -0.25 -0.60 0.06 0.37 0.55 -0.06 7 6 0.05 -0.11 0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.21 -0.22 -0.38 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.05 0.11 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 -0.45 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.03 0.00 0.00 12 1 0.00 0.00 0.00 -0.03 0.06 0.01 0.03 -0.01 0.00 13 1 0.21 0.22 0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.45 0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.08 0.22 -0.01 0.11 -0.19 0.00 16 1 0.00 0.00 0.00 -0.14 -0.20 0.02 -0.15 -0.15 0.02 25 26 27 A A A Frequencies -- 1357.7464 1387.7313 1402.4092 Red. masses -- 1.4212 1.0162 1.0907 Frc consts -- 1.5437 1.1530 1.2639 IR Inten -- 0.0148 0.1060 0.7185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.02 0.00 0.00 0.00 -0.03 0.04 0.00 2 6 0.07 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.07 -0.02 0.00 0.00 0.00 0.00 0.03 0.02 0.00 4 6 -0.06 0.10 -0.01 0.00 0.00 0.00 0.04 0.02 0.00 5 1 -0.25 0.47 -0.02 0.00 0.00 0.00 0.02 -0.13 0.01 6 1 -0.36 -0.39 0.05 0.01 0.01 0.00 -0.04 -0.11 0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.23 -0.15 -0.42 -0.01 -0.01 -0.03 9 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.07 0.49 0.09 0.00 -0.01 0.00 11 1 0.13 0.00 0.00 0.01 0.00 0.00 -0.49 0.04 0.00 12 1 0.14 -0.03 -0.01 -0.01 0.00 0.00 0.49 -0.09 -0.05 13 1 0.00 0.00 0.01 0.23 0.15 0.42 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 -0.07 -0.49 -0.09 0.00 -0.03 0.00 15 1 0.16 -0.39 0.01 0.00 0.01 0.00 0.10 -0.47 0.03 16 1 0.25 0.34 -0.03 0.00 0.00 0.00 -0.22 -0.43 0.05 28 29 30 A A A Frequencies -- 1412.0070 1451.4273 1825.6142 Red. masses -- 1.1087 1.3875 7.1902 Frc consts -- 1.3024 1.7221 14.1191 IR Inten -- 1.9103 3.4940 0.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.09 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.07 -0.05 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.08 0.03 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.10 -0.01 0.01 0.00 0.00 5 1 0.00 0.01 0.00 -0.08 0.10 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.10 -0.08 0.01 0.00 -0.01 0.00 7 6 0.02 0.05 0.04 0.00 0.00 0.00 0.18 0.39 0.31 8 1 -0.23 -0.10 -0.43 0.00 0.00 0.01 -0.09 0.26 -0.19 9 6 0.02 0.05 0.04 0.00 0.00 0.00 -0.18 -0.39 -0.31 10 1 -0.04 -0.49 -0.04 0.00 0.01 0.00 -0.12 0.19 -0.25 11 1 0.02 0.00 0.00 -0.52 0.06 -0.01 0.00 0.00 0.00 12 1 -0.02 0.00 0.00 -0.51 0.08 0.06 0.00 0.00 0.00 13 1 -0.23 -0.10 -0.43 0.00 0.00 0.00 0.09 -0.26 0.19 14 1 -0.04 -0.50 -0.05 0.00 0.00 0.00 0.12 -0.19 0.24 15 1 0.00 0.02 0.00 -0.06 0.43 -0.03 0.00 0.00 0.00 16 1 0.01 0.02 0.00 -0.17 -0.41 0.04 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1836.5973 1867.6785 3138.9463 Red. masses -- 7.6747 9.5350 1.0775 Frc consts -- 15.2524 19.5964 6.2550 IR Inten -- 0.7833 0.5978 0.3268 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.29 -0.01 -0.23 0.45 -0.01 0.04 0.01 -0.01 2 6 -0.27 0.25 0.01 0.26 -0.26 -0.01 -0.02 -0.01 0.00 3 6 0.32 0.18 -0.02 0.31 0.18 -0.02 0.02 -0.03 0.00 4 6 -0.36 -0.20 0.02 -0.34 -0.37 0.04 -0.05 0.03 0.00 5 1 0.10 0.29 -0.04 -0.15 0.01 0.02 -0.52 -0.15 0.08 6 1 -0.02 0.30 -0.04 -0.15 0.03 -0.01 0.58 -0.36 0.03 7 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.21 -0.03 0.01 0.19 -0.02 0.02 0.19 -0.02 12 1 0.13 0.18 -0.04 -0.04 -0.19 0.02 0.02 0.12 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.18 -0.14 0.04 0.18 0.13 -0.03 0.20 0.04 -0.03 16 1 0.14 -0.18 0.02 0.14 -0.18 0.01 -0.32 0.16 -0.02 34 35 36 A A A Frequencies -- 3146.1943 3151.3398 3167.0181 Red. masses -- 1.0829 1.0962 1.0969 Frc consts -- 6.3152 6.4140 6.4820 IR Inten -- 2.8852 0.0203 15.7398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 3 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.05 0.05 -0.01 4 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 5 1 0.64 0.19 -0.10 0.02 0.00 0.00 -0.06 -0.02 0.01 6 1 0.38 -0.24 0.02 0.01 -0.01 0.00 0.45 -0.27 0.03 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.03 0.48 -0.10 0.00 0.02 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.22 -0.07 0.42 -0.01 0.00 -0.01 11 1 0.03 0.21 -0.02 0.00 0.00 0.00 -0.05 -0.36 0.04 12 1 -0.03 -0.23 0.02 0.00 0.00 0.00 -0.03 -0.18 0.02 13 1 0.00 0.00 0.00 0.03 -0.48 0.10 0.00 0.03 -0.01 14 1 0.01 0.00 0.02 -0.24 0.07 -0.46 -0.01 0.00 -0.02 15 1 -0.32 -0.07 0.05 0.00 0.00 0.00 -0.26 -0.05 0.04 16 1 -0.31 0.16 -0.02 0.00 0.00 0.00 0.61 -0.30 0.03 37 38 39 A A A Frequencies -- 3173.4239 3183.8085 3205.8203 Red. masses -- 1.0995 1.1099 1.0577 Frc consts -- 6.5240 6.6285 6.4046 IR Inten -- 37.5509 14.1729 34.3048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.05 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.04 -0.05 0.01 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.46 0.13 -0.07 -0.01 0.00 0.00 -0.02 -0.01 0.00 6 1 0.20 -0.12 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.05 0.00 0.01 0.00 8 1 0.00 -0.02 0.01 -0.03 0.45 -0.09 0.01 -0.08 0.02 9 6 0.00 0.00 0.00 0.02 -0.05 0.04 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.22 0.06 -0.43 0.03 -0.01 0.07 11 1 -0.01 -0.10 0.01 0.00 0.05 -0.01 0.05 0.82 -0.08 12 1 0.06 0.45 -0.05 0.00 -0.02 0.00 0.05 0.23 -0.03 13 1 0.00 0.03 -0.01 -0.03 0.51 -0.11 -0.01 0.05 -0.01 14 1 -0.02 0.01 -0.04 -0.23 0.07 -0.45 -0.02 0.01 -0.04 15 1 0.65 0.13 -0.09 -0.01 0.00 0.00 -0.16 -0.04 0.02 16 1 0.18 -0.09 0.01 -0.03 0.01 0.00 0.40 -0.24 0.02 40 41 42 A A A Frequencies -- 3207.1658 3210.3892 3215.4147 Red. masses -- 1.0585 1.0555 1.0505 Frc consts -- 6.4150 6.4096 6.3991 IR Inten -- 8.8414 18.5517 35.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.04 0.03 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 8 1 0.05 -0.49 0.13 -0.02 0.18 -0.05 -0.04 0.46 -0.12 9 6 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.02 -0.03 -0.03 10 1 0.19 -0.08 0.36 -0.12 0.05 -0.22 0.24 -0.10 0.46 11 1 0.00 0.02 0.00 0.01 0.27 -0.03 0.00 0.02 0.00 12 1 -0.08 -0.38 0.04 -0.14 -0.66 0.08 -0.02 -0.07 0.01 13 1 -0.04 0.36 -0.10 0.02 -0.24 0.07 -0.05 0.50 -0.13 14 1 -0.21 0.09 -0.41 0.08 -0.04 0.16 0.20 -0.09 0.40 15 1 0.22 0.06 -0.03 0.47 0.13 -0.07 0.07 0.02 -0.01 16 1 -0.01 0.00 0.00 0.15 -0.09 0.01 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 369.369961204.761231517.70014 X 0.99999 0.00238 0.00296 Y -0.00237 1.00000 -0.00185 Z -0.00296 0.00184 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23449 0.07189 0.05707 Rotational constants (GHZ): 4.88600 1.49801 1.18913 Zero-point vibrational energy 361771.0 (Joules/Mol) 86.46535 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.88 61.08 72.34 93.69 108.65 (Kelvin) 128.63 174.69 454.29 704.50 852.95 1005.68 1201.86 1261.66 1357.49 1383.50 1435.26 1517.16 1518.93 1525.72 1537.27 1564.67 1679.17 1708.98 1855.61 1953.49 1996.63 2017.75 2031.56 2088.28 2626.65 2642.45 2687.17 4516.24 4526.67 4534.07 4556.63 4565.84 4580.78 4612.45 4614.39 4619.03 4626.26 Zero-point correction= 0.137791 (Hartree/Particle) Thermal correction to Energy= 0.147650 Thermal correction to Enthalpy= 0.148594 Thermal correction to Gibbs Free Energy= 0.099500 Sum of electronic and zero-point Energies= 0.211720 Sum of electronic and thermal Energies= 0.221579 Sum of electronic and thermal Enthalpies= 0.222523 Sum of electronic and thermal Free Energies= 0.173429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.652 29.639 103.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 28.004 Vibrational 90.874 23.677 36.193 Vibration 1 0.593 1.986 7.178 Vibration 2 0.595 1.980 5.141 Vibration 3 0.595 1.977 4.806 Vibration 4 0.597 1.971 4.296 Vibration 5 0.599 1.965 4.004 Vibration 6 0.602 1.957 3.673 Vibration 7 0.609 1.931 3.078 Vibration 8 0.703 1.644 1.332 Vibration 9 0.845 1.273 0.685 Vibration 10 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.171080D-45 -45.766801 -105.381954 Total V=0 0.409886D+18 17.612663 40.554655 Vib (Bot) 0.198967D-58 -58.701219 -135.164553 Vib (Bot) 1 0.136227D+02 1.134262 2.611735 Vib (Bot) 2 0.487258D+01 0.687759 1.583624 Vib (Bot) 3 0.411121D+01 0.613970 1.413718 Vib (Bot) 4 0.316922D+01 0.500952 1.153486 Vib (Bot) 5 0.272898D+01 0.436000 1.003927 Vib (Bot) 6 0.229993D+01 0.361714 0.832878 Vib (Bot) 7 0.168256D+01 0.225970 0.520315 Vib (Bot) 8 0.596861D+00 -0.224127 -0.516072 Vib (Bot) 9 0.338723D+00 -0.470155 -1.082573 Vib (Bot) 10 0.253730D+00 -0.595628 -1.371484 Vib (V=0) 0.476700D+05 4.678245 10.772057 Vib (V=0) 1 0.141318D+02 1.150199 2.648431 Vib (V=0) 2 0.539817D+01 0.732246 1.686059 Vib (V=0) 3 0.464150D+01 0.666659 1.535039 Vib (V=0) 4 0.370842D+01 0.569189 1.310606 Vib (V=0) 5 0.327441D+01 0.515132 1.186136 Vib (V=0) 6 0.285365D+01 0.455401 1.048599 Vib (V=0) 7 0.225528D+01 0.353200 0.813273 Vib (V=0) 8 0.127862D+01 0.106740 0.245778 Vib (V=0) 9 0.110393D+01 0.042942 0.098878 Vib (V=0) 10 0.106070D+01 0.025591 0.058924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.294185D+06 5.468621 12.591964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002650 -0.000000338 -0.000000394 2 6 0.000002445 -0.000001083 0.000000033 3 6 0.000002535 0.000001437 0.000000394 4 6 -0.000002364 0.000000276 0.000000205 5 1 -0.000000188 -0.000000226 -0.000000054 6 1 -0.000000129 0.000000202 0.000000001 7 6 0.000000104 0.000000869 -0.000000074 8 1 0.000000055 -0.000000311 -0.000000251 9 6 -0.000000017 -0.000001150 0.000000215 10 1 0.000000262 0.000000163 -0.000000598 11 1 0.000000287 0.000000898 0.000000225 12 1 0.000000267 -0.000001085 -0.000000295 13 1 -0.000000227 0.000000498 0.000000343 14 1 -0.000000214 -0.000000059 0.000000364 15 1 -0.000000075 -0.000000194 -0.000000069 16 1 -0.000000093 0.000000104 -0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002650 RMS 0.000000850 1|1|UNPC-CHWS-131|Freq|RAM1|ZDO|C6H10|AM4010|05-Dec-2012|0||# opt=calc all freq am1||butadiene_TS_optnew||0,1|C,2.0252845612,0.7986967666,0.2 20581903|C,0.9589422554,1.5931600807,0.338641247|C,0.9009169162,-1.338 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.00005796,0.00002062,0.00005025,-0.00003264,-0.00004329,-0.00030475,0. 00010085,-0.00030435,0.00007195,0.00000196,0.00002131,0.00724553,-0.00 685121,0.00656985,-0.00002883,-0.00006124,0.00035626,0.00008436,0.0000 1231,0.00006025,-0.00013312,0.00011338,-0.00008570,0.00004688,-0.00026 441,0.00008567,-0.03821100,0.02071974,0.03066591||0.00000265,0.0000003 4,0.00000039,-0.00000245,0.00000108,-0.00000003,-0.00000254,-0.0000014 4,-0.00000039,0.00000236,-0.00000028,-0.00000021,0.00000019,0.00000023 ,0.00000005,0.00000013,-0.00000020,0.,-0.00000010,-0.00000087,0.000000 07,-0.00000006,0.00000031,0.00000025,0.00000002,0.00000115,-0.00000021 ,-0.00000026,-0.00000016,0.00000060,-0.00000029,-0.00000090,-0.0000002 3,-0.00000027,0.00000109,0.00000030,0.00000023,-0.00000050,-0.00000034 ,0.00000021,0.00000006,-0.00000036,0.00000008,0.00000019,0.00000007,0. 00000009,-0.00000010,0.00000004|||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 2 minutes 44.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 14:07:36 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\Labs\3rdyearlab\DielsAlder\BUTADIENE_TS_OPTnew.chk ------------------- butadiene_TS_optnew ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.0252845612,0.7986967666,0.220581903 C,0,0.9589422554,1.5931600807,0.338641247 C,0,0.9009169162,-1.3389731498,-0.331984602 C,0,1.9989587719,-0.5977090155,-0.1675078291 H,0,3.0352943611,1.1993393152,0.4228867155 H,0,2.9957623846,-1.0479583536,-0.3264805268 C,0,-2.422899845,0.3781077822,-0.278599004 H,0,-2.6276390671,1.3640957798,0.1600960113 C,0,-2.7443020258,-0.7569373147,0.327481902 H,0,-3.2357057044,-0.7875804822,1.3092708894 H,0,0.9544978744,-2.3953864438,-0.6256572012 H,0,1.05032642,2.6457032173,0.6365433537 H,0,-2.539346633,-1.7425707828,-0.1121761936 H,0,-1.9327518179,0.4079574065,-1.2615479659 H,0,-0.0687890166,1.2522019376,0.1474638595 H,0,-0.1174234349,-0.9495917436,-0.1841835587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4496 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1052 calculate D2E/DX2 analytically ! ! R4 R(1,7) 4.4958 calculate D2E/DX2 analytically ! ! R5 R(1,14) 4.2445 calculate D2E/DX2 analytically ! ! R6 R(2,7) 3.6461 calculate D2E/DX2 analytically ! ! R7 R(2,8) 3.5983 calculate D2E/DX2 analytically ! ! R8 R(2,12) 1.0977 calculate D2E/DX2 analytically ! ! R9 R(2,14) 3.511 calculate D2E/DX2 analytically ! ! R10 R(2,15) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.335 calculate D2E/DX2 analytically ! ! R12 R(3,9) 3.7498 calculate D2E/DX2 analytically ! ! R13 R(3,10) 4.4844 calculate D2E/DX2 analytically ! ! R14 R(3,11) 1.0978 calculate D2E/DX2 analytically ! ! R15 R(3,13) 3.4708 calculate D2E/DX2 analytically ! ! R16 R(3,16) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(4,6) 1.1053 calculate D2E/DX2 analytically ! ! R18 R(4,9) 4.7717 calculate D2E/DX2 analytically ! ! R19 R(4,13) 4.6808 calculate D2E/DX2 analytically ! ! R20 R(7,8) 1.0984 calculate D2E/DX2 analytically ! ! R21 R(7,9) 1.3263 calculate D2E/DX2 analytically ! ! R22 R(7,12) 4.2477 calculate D2E/DX2 analytically ! ! R23 R(7,14) 1.0988 calculate D2E/DX2 analytically ! ! R24 R(7,15) 2.547 calculate D2E/DX2 analytically ! ! R25 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R26 R(9,11) 4.1562 calculate D2E/DX2 analytically ! ! R27 R(9,13) 1.0985 calculate D2E/DX2 analytically ! ! R28 R(9,16) 2.6832 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 125.6232 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.8697 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 114.5067 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 82.0786 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 78.5153 calculate D2E/DX2 analytically ! ! A6 A(5,1,7) 163.413 calculate D2E/DX2 analytically ! ! A7 A(5,1,14) 161.7054 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 138.9282 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 121.8792 calculate D2E/DX2 analytically ! ! A10 A(1,2,15) 123.1392 calculate D2E/DX2 analytically ! ! A11 A(8,2,12) 99.0609 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 30.1146 calculate D2E/DX2 analytically ! ! A13 A(8,2,15) 16.2618 calculate D2E/DX2 analytically ! ! A14 A(12,2,14) 121.06 calculate D2E/DX2 analytically ! ! A15 A(12,2,15) 114.9816 calculate D2E/DX2 analytically ! ! A16 A(14,2,15) 17.4991 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 130.1926 calculate D2E/DX2 analytically ! ! A18 A(4,3,11) 121.8127 calculate D2E/DX2 analytically ! ! A19 A(4,3,16) 123.2457 calculate D2E/DX2 analytically ! ! A20 A(10,3,11) 105.1448 calculate D2E/DX2 analytically ! ! A21 A(10,3,13) 22.5992 calculate D2E/DX2 analytically ! ! A22 A(10,3,16) 18.8278 calculate D2E/DX2 analytically ! ! A23 A(11,3,13) 87.3302 calculate D2E/DX2 analytically ! ! A24 A(11,3,16) 114.9413 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 27.775 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 125.6486 calculate D2E/DX2 analytically ! ! A27 A(1,4,6) 114.4913 calculate D2E/DX2 analytically ! ! A28 A(1,4,9) 91.285 calculate D2E/DX2 analytically ! ! A29 A(1,4,13) 104.481 calculate D2E/DX2 analytically ! ! A30 A(3,4,6) 119.8596 calculate D2E/DX2 analytically ! ! A31 A(6,4,9) 153.8734 calculate D2E/DX2 analytically ! ! A32 A(6,4,13) 140.9389 calculate D2E/DX2 analytically ! ! A33 A(1,7,8) 93.2159 calculate D2E/DX2 analytically ! ! A34 A(1,7,9) 105.6103 calculate D2E/DX2 analytically ! ! A35 A(1,7,12) 28.0088 calculate D2E/DX2 analytically ! ! A36 A(1,7,15) 15.1733 calculate D2E/DX2 analytically ! ! A37 A(2,7,9) 115.6333 calculate D2E/DX2 analytically ! ! A38 A(8,7,9) 122.7201 calculate D2E/DX2 analytically ! ! A39 A(8,7,12) 65.6171 calculate D2E/DX2 analytically ! ! A40 A(8,7,14) 114.585 calculate D2E/DX2 analytically ! ! A41 A(8,7,15) 78.3119 calculate D2E/DX2 analytically ! ! A42 A(9,7,12) 123.8193 calculate D2E/DX2 analytically ! ! A43 A(9,7,14) 122.6947 calculate D2E/DX2 analytically ! ! A44 A(9,7,15) 116.1831 calculate D2E/DX2 analytically ! ! A45 A(12,7,14) 79.2502 calculate D2E/DX2 analytically ! ! A46 A(12,7,15) 12.8426 calculate D2E/DX2 analytically ! ! A47 A(14,7,15) 74.2183 calculate D2E/DX2 analytically ! ! A48 A(3,9,7) 79.4492 calculate D2E/DX2 analytically ! ! A49 A(4,9,7) 71.527 calculate D2E/DX2 analytically ! ! A50 A(4,9,10) 122.5751 calculate D2E/DX2 analytically ! ! A51 A(4,9,11) 26.4556 calculate D2E/DX2 analytically ! ! A52 A(4,9,16) 7.8723 calculate D2E/DX2 analytically ! ! A53 A(7,9,10) 122.738 calculate D2E/DX2 analytically ! ! A54 A(7,9,11) 90.9691 calculate D2E/DX2 analytically ! ! A55 A(7,9,13) 122.6672 calculate D2E/DX2 analytically ! ! A56 A(7,9,16) 74.7549 calculate D2E/DX2 analytically ! ! A57 A(10,9,11) 126.311 calculate D2E/DX2 analytically ! ! A58 A(10,9,13) 114.5948 calculate D2E/DX2 analytically ! ! A59 A(10,9,16) 127.3355 calculate D2E/DX2 analytically ! ! A60 A(11,9,13) 52.3004 calculate D2E/DX2 analytically ! ! A61 A(11,9,16) 19.3848 calculate D2E/DX2 analytically ! ! A62 A(13,9,16) 71.1314 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 5.2528 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.9163 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) 0.0369 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -174.9932 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -0.1623 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 179.7909 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -7.3478 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 172.9088 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,9) -11.4861 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,13) -9.788 calculate D2E/DX2 analytically ! ! D11 D(5,1,4,3) 172.8867 calculate D2E/DX2 analytically ! ! D12 D(5,1,4,6) -6.8568 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,9) 168.7483 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,13) 170.4464 calculate D2E/DX2 analytically ! ! D15 D(7,1,4,3) -6.8588 calculate D2E/DX2 analytically ! ! D16 D(7,1,4,6) 173.3977 calculate D2E/DX2 analytically ! ! D17 D(7,1,4,9) -10.9972 calculate D2E/DX2 analytically ! ! D18 D(7,1,4,13) -9.2991 calculate D2E/DX2 analytically ! ! D19 D(14,1,4,3) -20.6658 calculate D2E/DX2 analytically ! ! D20 D(14,1,4,6) 159.5908 calculate D2E/DX2 analytically ! ! D21 D(14,1,4,9) -24.8041 calculate D2E/DX2 analytically ! ! D22 D(14,1,4,13) -23.106 calculate D2E/DX2 analytically ! ! D23 D(4,1,7,8) 170.7308 calculate D2E/DX2 analytically ! ! D24 D(4,1,7,9) 45.4334 calculate D2E/DX2 analytically ! ! D25 D(4,1,7,12) -179.7125 calculate D2E/DX2 analytically ! ! D26 D(4,1,7,15) -178.5033 calculate D2E/DX2 analytically ! ! D27 D(5,1,7,8) -8.458 calculate D2E/DX2 analytically ! ! D28 D(5,1,7,9) -133.7555 calculate D2E/DX2 analytically ! ! D29 D(5,1,7,12) 1.0987 calculate D2E/DX2 analytically ! ! D30 D(5,1,7,15) 2.3079 calculate D2E/DX2 analytically ! ! D31 D(7,2,14,1) -118.4057 calculate D2E/DX2 analytically ! ! D32 D(10,3,4,1) -21.9325 calculate D2E/DX2 analytically ! ! D33 D(10,3,4,6) 157.7983 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) -179.8379 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,6) -0.1071 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,1) -0.0171 calculate D2E/DX2 analytically ! ! D37 D(16,3,4,6) 179.7137 calculate D2E/DX2 analytically ! ! D38 D(1,4,9,7) 42.4756 calculate D2E/DX2 analytically ! ! D39 D(1,4,9,10) -75.1166 calculate D2E/DX2 analytically ! ! D40 D(1,4,9,11) 177.8224 calculate D2E/DX2 analytically ! ! D41 D(1,4,9,16) 155.5542 calculate D2E/DX2 analytically ! ! D42 D(6,4,9,7) -146.6362 calculate D2E/DX2 analytically ! ! D43 D(6,4,9,10) 95.7716 calculate D2E/DX2 analytically ! ! D44 D(6,4,9,11) -11.2894 calculate D2E/DX2 analytically ! ! D45 D(6,4,9,16) -33.5576 calculate D2E/DX2 analytically ! ! D46 D(9,4,13,3) -178.0726 calculate D2E/DX2 analytically ! ! D47 D(1,7,9,3) -21.9039 calculate D2E/DX2 analytically ! ! D48 D(1,7,9,4) -13.0622 calculate D2E/DX2 analytically ! ! D49 D(1,7,9,10) 104.3294 calculate D2E/DX2 analytically ! ! D50 D(1,7,9,11) -31.3114 calculate D2E/DX2 analytically ! ! D51 D(1,7,9,13) -75.612 calculate D2E/DX2 analytically ! ! D52 D(1,7,9,16) -20.5665 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -33.2856 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,4) -24.4439 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,10) 92.9478 calculate D2E/DX2 analytically ! ! D56 D(2,7,9,11) -42.6931 calculate D2E/DX2 analytically ! ! D57 D(2,7,9,13) -86.9936 calculate D2E/DX2 analytically ! ! D58 D(2,7,9,16) -31.9482 calculate D2E/DX2 analytically ! ! D59 D(8,7,9,3) -126.307 calculate D2E/DX2 analytically ! ! D60 D(8,7,9,4) -117.4653 calculate D2E/DX2 analytically ! ! D61 D(8,7,9,10) -0.0737 calculate D2E/DX2 analytically ! ! D62 D(8,7,9,11) -135.7146 calculate D2E/DX2 analytically ! ! D63 D(8,7,9,13) 179.9849 calculate D2E/DX2 analytically ! ! D64 D(8,7,9,16) -124.9696 calculate D2E/DX2 analytically ! ! D65 D(12,7,9,3) -45.5264 calculate D2E/DX2 analytically ! ! D66 D(12,7,9,4) -36.6846 calculate D2E/DX2 analytically ! ! D67 D(12,7,9,10) 80.707 calculate D2E/DX2 analytically ! ! D68 D(12,7,9,11) -54.9339 calculate D2E/DX2 analytically ! ! D69 D(12,7,9,13) -99.2344 calculate D2E/DX2 analytically ! ! D70 D(12,7,9,16) -44.1889 calculate D2E/DX2 analytically ! ! D71 D(14,7,9,3) 53.8677 calculate D2E/DX2 analytically ! ! D72 D(14,7,9,4) 62.7094 calculate D2E/DX2 analytically ! ! D73 D(14,7,9,10) -179.899 calculate D2E/DX2 analytically ! ! D74 D(14,7,9,11) 44.4601 calculate D2E/DX2 analytically ! ! D75 D(14,7,9,13) 0.1596 calculate D2E/DX2 analytically ! ! D76 D(14,7,9,16) 55.2051 calculate D2E/DX2 analytically ! ! D77 D(15,7,9,3) -33.5799 calculate D2E/DX2 analytically ! ! D78 D(15,7,9,4) -24.7382 calculate D2E/DX2 analytically ! ! D79 D(15,7,9,10) 92.6534 calculate D2E/DX2 analytically ! ! D80 D(15,7,9,11) -42.9875 calculate D2E/DX2 analytically ! ! D81 D(15,7,9,13) -87.288 calculate D2E/DX2 analytically ! ! D82 D(15,7,9,16) -32.2425 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.025285 0.798697 0.220582 2 6 0 0.958942 1.593160 0.338641 3 6 0 0.900917 -1.338973 -0.331985 4 6 0 1.998959 -0.597709 -0.167508 5 1 0 3.035294 1.199339 0.422887 6 1 0 2.995762 -1.047958 -0.326481 7 6 0 -2.422900 0.378108 -0.278599 8 1 0 -2.627639 1.364096 0.160096 9 6 0 -2.744302 -0.756937 0.327482 10 1 0 -3.235706 -0.787580 1.309271 11 1 0 0.954498 -2.395386 -0.625657 12 1 0 1.050326 2.645703 0.636543 13 1 0 -2.539347 -1.742571 -0.112176 14 1 0 -1.932752 0.407957 -1.261548 15 1 0 -0.068789 1.252202 0.147464 16 1 0 -0.117423 -0.949592 -0.184184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334989 0.000000 3 C 2.477734 3.008407 0.000000 4 C 1.449571 2.477444 1.334999 0.000000 5 H 1.105243 2.115049 3.401239 2.156836 0.000000 6 H 2.156673 3.400960 2.114970 1.105267 2.369274 7 C 4.495823 3.646120 3.741520 4.529613 5.564026 8 H 4.687540 3.598321 4.472072 5.036011 5.671421 9 C 5.018006 4.386012 3.749838 4.771676 6.102447 10 H 5.601744 4.919870 4.484351 5.442301 6.637693 11 H 3.473453 4.103461 1.097781 2.128954 4.283831 12 H 2.129554 1.097699 4.103415 3.473633 2.465302 13 H 5.234943 4.854726 3.470824 4.680810 6.325958 14 H 4.244460 3.511012 3.456231 4.203170 5.305194 15 H 2.143865 1.099560 2.807915 2.792303 3.116727 16 H 2.794914 2.810248 1.100218 2.145501 3.863427 6 7 8 9 10 6 H 0.000000 7 C 5.603379 0.000000 8 H 6.138192 1.098428 0.000000 9 C 5.784522 1.326258 2.130824 0.000000 10 H 6.447843 2.130918 2.513973 1.098329 0.000000 11 H 2.464108 4.384009 5.251935 4.156213 4.887412 12 H 4.284305 4.247679 3.923895 5.106142 5.532637 13 H 5.582638 2.130384 3.119824 1.098535 1.848630 14 H 5.223437 1.098783 1.848821 2.130871 3.120274 15 H 3.860937 2.547039 2.561326 3.350734 3.942064 16 H 3.117988 2.662127 3.431160 2.683171 3.461263 11 12 13 14 15 11 H 0.000000 12 H 5.197588 0.000000 13 H 3.591209 5.718678 0.000000 14 H 4.074224 4.184377 2.512724 0.000000 15 H 3.866488 1.852961 3.890981 2.484436 0.000000 16 H 1.853169 3.868253 2.549453 2.509795 2.227162 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 -2.062364 -0.584072 0.118562 2 6 0 -1.093983 -1.502015 0.075938 3 6 0 -0.702477 1.475679 -0.098917 4 6 0 -1.877620 0.845729 -0.032409 5 1 0 -3.110590 -0.896717 0.276794 6 1 0 -2.816832 1.425626 -0.089117 7 6 0 2.401609 -0.589103 -0.415616 8 1 0 2.493978 -1.651500 -0.152322 9 6 0 2.855253 0.384387 0.362513 10 1 0 3.352743 0.194015 1.323027 11 1 0 -0.635721 2.565645 -0.211351 12 1 0 -1.304265 -2.572579 0.196837 13 1 0 2.762622 1.446623 0.098215 14 1 0 1.905451 -0.397901 -1.377174 15 1 0 -0.034965 -1.251686 -0.081698 16 1 0 0.265074 0.954845 -0.043640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8859989 1.4980074 1.1891290 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 128.9905356359 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: H:\Labs\3rdyearlab\DielsAlder\BUTADIENE_TS_OPTnew.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.739289857038E-01 A.U. after 2 cycles Convg = 0.5244D-09 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.06D-01 Max=3.61D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.36D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.24D-03 Max=2.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.79D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.38D-05 Max=4.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.21D-06 Max=6.15D-05 LinEq1: Iter= 6 NonCon= 48 RMS=9.85D-07 Max=4.98D-06 LinEq1: Iter= 7 NonCon= 5 RMS=9.01D-08 Max=4.24D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.22D-08 Max=6.64D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.55D-09 Max=8.88D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.34 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.32608 -1.22271 -1.12344 -0.88628 -0.80806 Alpha occ. eigenvalues -- -0.69915 -0.61813 -0.58452 -0.54982 -0.52736 Alpha occ. eigenvalues -- -0.51260 -0.44764 -0.43884 -0.43758 -0.43611 Alpha occ. eigenvalues -- -0.38888 -0.34231 Alpha virt. eigenvalues -- 0.01903 0.04887 0.08629 0.14430 0.14653 Alpha virt. eigenvalues -- 0.14732 0.15830 0.15913 0.17132 0.18364 Alpha virt. eigenvalues -- 0.18880 0.19139 0.20102 0.20914 0.21000 Alpha virt. eigenvalues -- 0.21246 0.22155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.211434 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.212835 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136567 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881235 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.881430 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.224152 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.889315 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.216348 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888820 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.889171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888645 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.889934 0.000000 0.000000 0.000000 14 H 0.000000 0.888290 0.000000 0.000000 15 H 0.000000 0.000000 0.883588 0.000000 16 H 0.000000 0.000000 0.000000 0.881933 Mulliken atomic charges: 1 1 C -0.136303 2 C -0.211434 3 C -0.212835 4 C -0.136567 5 H 0.118765 6 H 0.118570 7 C -0.224152 8 H 0.110685 9 C -0.216348 10 H 0.111180 11 H 0.110829 12 H 0.111355 13 H 0.110066 14 H 0.111710 15 H 0.116412 16 H 0.118067 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017538 2 C 0.016333 3 C 0.016061 4 C -0.017997 7 C -0.001757 9 C 0.004898 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.088484 2 C -0.193300 3 C -0.193963 4 C -0.087431 5 H 0.092480 6 H 0.091699 7 C -0.199054 8 H 0.092516 9 C -0.178095 10 H 0.094423 11 H 0.097908 12 H 0.098857 13 H 0.090241 14 H 0.092709 15 H 0.093553 16 H 0.095942 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003996 2 C -0.000890 3 C -0.000113 4 C 0.004268 5 H 0.000000 6 H 0.000000 7 C -0.013829 8 H 0.000000 9 C 0.006569 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1523 Y= -0.0071 Z= 0.0105 Tot= 0.1528 N-N= 1.289905356359D+02 E-N=-2.140138540904D+02 KE=-2.112037189079D+01 Exact polarizability: 54.222 5.253 74.775 6.287 2.560 25.011 Approx polarizability: 39.596 3.541 50.906 3.643 3.675 17.394 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.3064 -0.0743 -0.0108 0.6210 0.9048 1.6410 Low frequencies --- 15.2085 42.4545 50.2814 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.2084 42.4545 50.2814 Red. masses -- 2.1191 1.9970 2.3311 Frc consts -- 0.0003 0.0021 0.0035 IR Inten -- 0.0084 0.0064 0.0097 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.08 0.05 0.01 0.13 0.06 0.00 -0.11 2 6 0.07 0.03 0.07 0.02 0.00 -0.15 0.13 0.06 0.09 3 6 -0.04 0.04 -0.09 0.02 0.00 -0.11 -0.03 0.07 0.05 4 6 -0.02 -0.01 -0.05 0.03 0.01 0.09 0.00 0.02 0.04 5 1 0.06 -0.02 0.18 0.08 0.03 0.41 0.04 -0.08 -0.41 6 1 -0.04 -0.05 -0.12 0.02 0.02 0.24 -0.02 -0.01 0.15 7 6 0.00 0.07 -0.15 0.04 -0.05 0.02 0.05 -0.13 -0.04 8 1 0.07 0.00 -0.47 -0.07 -0.02 0.17 0.26 -0.11 -0.01 9 6 -0.06 -0.13 0.15 -0.14 0.03 0.03 -0.21 -0.02 -0.03 10 1 -0.04 -0.39 0.09 -0.41 0.12 0.19 -0.23 0.11 0.01 11 1 -0.08 0.03 -0.19 0.01 0.00 -0.13 -0.07 0.09 0.17 12 1 0.12 0.03 0.17 0.04 0.00 -0.11 0.16 0.04 -0.03 13 1 -0.13 -0.06 0.47 -0.04 0.00 -0.11 -0.41 -0.04 -0.06 14 1 -0.02 0.33 -0.09 0.30 -0.14 -0.13 0.07 -0.26 -0.07 15 1 0.05 0.05 -0.04 -0.02 -0.01 -0.44 0.16 0.13 0.39 16 1 -0.02 0.08 -0.03 0.03 -0.01 -0.26 0.00 0.10 -0.06 4 5 6 A A A Frequencies -- 65.1185 75.5164 89.4055 Red. masses -- 2.2506 1.5279 1.7873 Frc consts -- 0.0056 0.0051 0.0084 IR Inten -- 0.0151 0.0834 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.03 0.00 0.01 0.07 0.06 -0.02 0.01 2 6 -0.02 -0.04 0.03 0.00 0.03 -0.07 0.12 0.05 -0.02 3 6 0.13 -0.05 0.15 -0.06 0.05 0.06 -0.11 0.09 0.06 4 6 0.10 -0.01 -0.14 -0.05 0.00 -0.07 -0.06 -0.01 -0.05 5 1 0.03 0.08 0.15 0.03 0.01 0.30 0.09 -0.09 0.08 6 1 0.12 -0.01 -0.52 -0.07 -0.05 -0.29 -0.11 -0.10 -0.18 7 6 -0.07 0.04 -0.06 0.09 -0.09 0.04 -0.08 -0.05 0.03 8 1 -0.16 0.05 0.00 0.45 -0.07 -0.05 -0.47 -0.03 0.22 9 6 -0.16 0.05 -0.02 0.01 0.00 -0.02 0.07 -0.07 -0.03 10 1 -0.33 0.07 0.07 0.31 0.08 -0.16 -0.20 -0.07 0.11 11 1 0.19 -0.06 0.01 -0.09 0.04 -0.05 -0.19 0.09 0.01 12 1 -0.06 -0.02 0.16 0.05 0.03 0.04 0.22 0.04 0.03 13 1 -0.06 0.04 -0.08 -0.35 -0.01 0.06 0.47 -0.08 -0.22 14 1 0.09 0.02 -0.14 -0.20 -0.17 0.17 0.18 -0.04 -0.10 15 1 -0.02 -0.11 -0.10 -0.03 0.04 -0.31 0.09 0.13 -0.10 16 1 0.10 -0.06 0.53 -0.05 0.09 0.29 -0.07 0.18 0.19 7 8 9 A A A Frequencies -- 121.4164 315.7485 489.6520 Red. masses -- 2.3877 2.5982 1.1395 Frc consts -- 0.0207 0.1526 0.1610 IR Inten -- 0.0306 0.1595 8.6231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.00 -0.09 0.01 0.01 0.01 0.00 -0.07 2 6 -0.10 0.01 0.06 0.11 0.22 -0.02 0.01 -0.01 0.03 3 6 -0.06 -0.02 0.05 0.05 -0.24 0.01 0.00 -0.01 0.03 4 6 -0.08 0.01 -0.02 -0.10 0.01 0.00 -0.02 0.01 -0.07 5 1 -0.11 0.03 -0.03 -0.04 -0.11 0.03 0.05 0.03 0.22 6 1 -0.06 0.02 -0.10 -0.02 0.12 -0.02 -0.01 0.04 0.23 7 6 0.27 -0.01 -0.10 -0.02 0.00 0.01 0.00 0.00 0.00 8 1 0.07 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.05 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.35 0.02 0.23 0.02 0.00 -0.01 0.01 0.00 0.00 11 1 -0.02 -0.03 0.03 0.33 -0.27 -0.02 0.04 0.04 0.54 12 1 -0.11 0.01 0.08 0.39 0.17 -0.02 0.03 0.04 0.54 13 1 0.26 -0.01 -0.09 -0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.66 -0.03 -0.30 -0.03 0.00 0.01 0.00 0.00 0.00 15 1 -0.10 0.00 0.08 0.05 0.47 -0.06 -0.04 -0.08 -0.37 16 1 -0.07 -0.04 0.12 -0.07 -0.47 0.06 -0.02 -0.09 -0.37 10 11 12 A A A Frequencies -- 592.8323 698.9824 835.3321 Red. masses -- 2.1233 1.3028 1.0491 Frc consts -- 0.4397 0.3750 0.4313 IR Inten -- 0.4407 0.0528 0.6070 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.09 -0.01 -0.01 -0.01 -0.11 0.00 0.00 0.00 2 6 0.04 -0.08 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.06 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 -0.16 0.13 0.01 0.00 0.01 0.12 0.00 0.00 0.00 5 1 0.20 -0.01 -0.04 -0.01 -0.02 -0.13 0.00 0.00 0.00 6 1 -0.19 0.04 -0.02 0.01 0.02 0.13 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.14 0.43 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.03 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.49 -0.08 11 1 0.35 -0.11 -0.10 -0.01 -0.05 -0.56 0.00 0.00 0.00 12 1 -0.37 -0.01 -0.06 0.06 0.05 0.56 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.14 0.43 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.49 -0.08 15 1 0.14 -0.49 0.10 -0.05 -0.05 -0.38 0.00 0.00 0.00 16 1 -0.25 -0.43 0.12 0.01 0.06 0.39 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 876.9010 943.5036 961.5786 Red. masses -- 1.0080 1.1531 1.3877 Frc consts -- 0.4567 0.6048 0.7560 IR Inten -- 0.0402 35.9412 0.0128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.08 -0.01 -0.06 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.11 0.01 3 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.12 -0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.08 0.00 0.06 -0.01 5 1 0.00 0.00 0.01 -0.07 -0.07 -0.61 -0.05 0.07 -0.03 6 1 0.00 0.00 0.01 -0.01 -0.08 -0.61 -0.07 -0.05 0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.45 -0.02 -0.23 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.44 0.01 0.23 -0.01 0.00 0.00 -0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.02 0.02 0.20 0.56 0.06 -0.01 12 1 0.00 0.00 0.00 0.01 0.02 0.19 0.52 -0.20 -0.05 13 1 0.45 -0.02 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.44 0.01 0.23 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 0.01 -0.03 -0.04 -0.26 -0.13 0.38 -0.03 16 1 0.00 0.00 0.00 -0.01 -0.04 -0.26 -0.22 -0.33 0.05 16 17 18 A A A Frequencies -- 997.5603 1054.4772 1055.7071 Red. masses -- 1.4366 1.4257 1.4151 Frc consts -- 0.8423 0.9340 0.9293 IR Inten -- 0.1684 1.2828 28.0948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.14 0.00 0.00 0.03 -0.01 0.00 -0.04 2 6 0.00 -0.01 0.01 -0.01 0.00 -0.09 0.02 0.01 0.13 3 6 0.00 0.00 -0.02 0.00 0.01 0.11 0.00 0.00 0.00 4 6 0.00 0.02 0.14 0.00 -0.01 -0.04 0.00 0.00 0.00 5 1 0.08 0.05 0.65 0.00 0.00 -0.01 0.00 0.00 -0.01 6 1 0.00 -0.06 -0.65 0.00 -0.01 0.01 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 -0.08 0.00 0.04 -0.08 0.00 0.04 8 1 0.00 0.00 0.00 0.25 -0.01 -0.13 0.25 -0.01 -0.13 9 6 0.00 0.00 0.00 0.08 0.00 -0.04 0.08 0.00 -0.04 10 1 0.00 0.00 0.00 -0.25 0.02 0.13 -0.26 0.01 0.14 11 1 0.03 0.01 0.04 0.01 -0.04 -0.43 0.00 0.00 -0.03 12 1 0.02 -0.01 -0.03 0.03 0.04 0.34 -0.08 -0.04 -0.54 13 1 0.00 0.00 0.00 -0.25 0.01 0.13 -0.26 0.01 0.14 14 1 0.00 0.00 0.00 0.25 -0.01 -0.13 0.24 -0.01 -0.13 15 1 0.03 0.03 0.22 0.05 0.02 0.36 -0.07 -0.06 -0.57 16 1 0.00 -0.03 -0.22 -0.01 -0.06 -0.46 0.00 -0.01 -0.03 19 20 21 A A A Frequencies -- 1060.4285 1068.4578 1087.5004 Red. masses -- 1.3750 1.1602 1.6413 Frc consts -- 0.9110 0.7804 1.1436 IR Inten -- 50.3056 122.1496 2.3476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.10 -0.07 0.01 2 6 0.01 0.00 0.06 0.00 0.00 -0.01 0.05 0.11 -0.01 3 6 0.00 0.01 0.13 0.00 0.00 -0.01 -0.02 0.12 -0.01 4 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.08 -0.09 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.03 -0.25 0.05 6 1 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.25 0.05 7 6 0.07 0.00 -0.04 0.07 0.00 -0.04 0.01 0.00 0.00 8 1 -0.24 0.01 0.12 -0.42 0.02 0.22 -0.01 0.00 0.01 9 6 -0.06 0.00 0.03 0.08 0.00 -0.04 -0.01 0.00 0.00 10 1 0.16 -0.01 -0.09 -0.45 0.02 0.24 0.02 0.00 -0.01 11 1 -0.01 -0.06 -0.52 0.00 0.00 0.04 0.50 0.06 -0.01 12 1 -0.02 -0.03 -0.25 0.00 0.01 0.03 -0.46 0.19 0.04 13 1 0.17 -0.01 -0.09 -0.45 0.02 0.24 0.02 0.00 -0.02 14 1 -0.26 0.01 0.13 -0.43 0.02 0.22 -0.02 0.00 0.01 15 1 -0.04 -0.02 -0.26 0.01 0.00 0.03 0.14 -0.37 0.01 16 1 0.01 -0.05 -0.57 0.00 0.01 0.04 -0.23 -0.32 0.04 22 23 24 A A A Frequencies -- 1167.0797 1187.8026 1289.7134 Red. masses -- 1.5749 1.4512 1.1433 Frc consts -- 1.2639 1.2063 1.1204 IR Inten -- 0.0026 0.0554 0.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.09 0.09 -0.02 -0.02 -0.04 0.01 2 6 0.00 0.00 0.00 -0.04 0.04 0.00 0.07 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.05 -0.03 0.00 -0.06 0.01 0.00 4 6 0.00 0.00 0.00 0.06 -0.11 0.02 0.01 -0.04 0.01 5 1 0.00 0.00 0.00 -0.09 0.64 -0.04 -0.22 0.63 -0.03 6 1 0.00 0.00 0.00 -0.25 -0.60 0.06 0.37 0.55 -0.06 7 6 0.05 -0.11 0.11 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.21 -0.22 -0.38 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.05 0.11 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.10 -0.45 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.05 -0.05 0.00 -0.03 0.00 0.00 12 1 0.00 0.00 0.00 -0.03 0.06 0.01 0.03 -0.01 0.00 13 1 0.21 0.22 0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.45 0.15 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 -0.08 0.22 -0.01 0.11 -0.19 0.00 16 1 0.00 0.00 0.00 -0.14 -0.20 0.02 -0.15 -0.15 0.02 25 26 27 A A A Frequencies -- 1357.7464 1387.7313 1402.4092 Red. masses -- 1.4212 1.0162 1.0907 Frc consts -- 1.5437 1.1530 1.2639 IR Inten -- 0.0148 0.1060 0.7185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.08 0.02 0.00 0.00 0.00 -0.03 0.04 0.00 2 6 0.07 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 0.00 3 6 0.07 -0.02 0.00 0.00 0.00 0.00 0.03 0.02 0.00 4 6 -0.06 0.10 -0.01 0.00 0.00 0.00 0.04 0.02 0.00 5 1 -0.25 0.47 -0.02 0.00 0.00 0.00 0.02 -0.13 0.01 6 1 -0.36 -0.39 0.05 0.01 0.01 0.00 -0.04 -0.11 0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.23 -0.15 -0.42 -0.01 -0.01 -0.03 9 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.07 0.49 0.09 0.00 -0.01 0.00 11 1 0.13 0.00 0.00 0.01 0.00 0.00 -0.49 0.04 0.00 12 1 0.14 -0.03 -0.01 -0.01 0.00 0.00 0.49 -0.09 -0.05 13 1 0.00 0.00 0.01 0.23 0.15 0.42 0.00 0.00 -0.01 14 1 0.00 0.00 0.00 -0.07 -0.49 -0.09 0.00 -0.03 0.00 15 1 0.16 -0.39 0.01 0.00 0.01 0.00 0.10 -0.47 0.03 16 1 0.25 0.34 -0.03 0.00 0.00 0.00 -0.22 -0.43 0.05 28 29 30 A A A Frequencies -- 1412.0070 1451.4273 1825.6142 Red. masses -- 1.1087 1.3875 7.1902 Frc consts -- 1.3024 1.7221 14.1191 IR Inten -- 1.9103 3.4940 0.0418 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.09 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.07 -0.05 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.08 0.03 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.10 -0.01 0.01 0.00 0.00 5 1 0.00 0.01 0.00 -0.08 0.10 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.10 -0.08 0.01 0.00 -0.01 0.00 7 6 0.02 0.05 0.04 0.00 0.00 0.00 0.18 0.39 0.31 8 1 -0.23 -0.10 -0.43 0.00 0.00 0.01 -0.09 0.26 -0.19 9 6 0.02 0.05 0.04 0.00 0.00 0.00 -0.18 -0.39 -0.31 10 1 -0.04 -0.49 -0.04 0.00 0.01 0.00 -0.12 0.19 -0.25 11 1 0.02 0.00 0.00 -0.52 0.06 -0.01 0.00 0.00 0.00 12 1 -0.02 0.00 0.00 -0.51 0.08 0.06 0.00 0.00 0.00 13 1 -0.23 -0.10 -0.43 0.00 0.00 0.00 0.09 -0.26 0.19 14 1 -0.04 -0.50 -0.05 0.00 0.00 0.00 0.12 -0.19 0.24 15 1 0.00 0.02 0.00 -0.06 0.43 -0.03 0.00 0.00 0.00 16 1 0.01 0.02 0.00 -0.17 -0.41 0.04 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1836.5973 1867.6785 3138.9463 Red. masses -- 7.6747 9.5350 1.0775 Frc consts -- 15.2524 19.5964 6.2550 IR Inten -- 0.7833 0.5978 0.3268 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.29 -0.01 -0.23 0.45 -0.01 0.04 0.01 -0.01 2 6 -0.27 0.25 0.01 0.26 -0.26 -0.01 -0.02 -0.01 0.00 3 6 0.32 0.18 -0.02 0.31 0.18 -0.02 0.02 -0.03 0.00 4 6 -0.36 -0.20 0.02 -0.34 -0.37 0.04 -0.05 0.03 0.00 5 1 0.10 0.29 -0.04 -0.15 0.01 0.02 -0.52 -0.15 0.08 6 1 -0.02 0.30 -0.04 -0.15 0.03 -0.01 0.58 -0.36 0.03 7 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.08 0.21 -0.03 0.01 0.19 -0.02 0.02 0.19 -0.02 12 1 0.13 0.18 -0.04 -0.04 -0.19 0.02 0.02 0.12 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.18 -0.14 0.04 0.18 0.13 -0.03 0.20 0.04 -0.03 16 1 0.14 -0.18 0.02 0.14 -0.18 0.01 -0.32 0.16 -0.02 34 35 36 A A A Frequencies -- 3146.1943 3151.3398 3167.0181 Red. masses -- 1.0829 1.0962 1.0969 Frc consts -- 6.3152 6.4140 6.4820 IR Inten -- 2.8852 0.0203 15.7398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 3 6 0.02 -0.03 0.00 0.00 0.00 0.00 -0.05 0.05 -0.01 4 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 5 1 0.64 0.19 -0.10 0.02 0.00 0.00 -0.06 -0.02 0.01 6 1 0.38 -0.24 0.02 0.01 -0.01 0.00 0.45 -0.27 0.03 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.03 0.48 -0.10 0.00 0.02 0.00 9 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.22 -0.07 0.42 -0.01 0.00 -0.01 11 1 0.03 0.21 -0.02 0.00 0.00 0.00 -0.05 -0.36 0.04 12 1 -0.03 -0.23 0.02 0.00 0.00 0.00 -0.03 -0.18 0.02 13 1 0.00 0.00 0.00 0.03 -0.48 0.10 0.00 0.03 -0.01 14 1 0.01 0.00 0.02 -0.24 0.07 -0.46 -0.01 0.00 -0.02 15 1 -0.32 -0.07 0.05 0.00 0.00 0.00 -0.26 -0.05 0.04 16 1 -0.31 0.16 -0.02 0.00 0.00 0.00 0.61 -0.30 0.03 37 38 39 A A A Frequencies -- 3173.4239 3183.8085 3205.8203 Red. masses -- 1.0995 1.1099 1.0577 Frc consts -- 6.5240 6.6285 6.4046 IR Inten -- 37.5509 14.1729 34.3048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.05 0.01 0.00 0.00 0.00 0.01 -0.02 0.00 3 6 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.04 -0.05 0.01 4 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.46 0.13 -0.07 -0.01 0.00 0.00 -0.02 -0.01 0.00 6 1 0.20 -0.12 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.04 0.05 0.00 0.01 0.00 8 1 0.00 -0.02 0.01 -0.03 0.45 -0.09 0.01 -0.08 0.02 9 6 0.00 0.00 0.00 0.02 -0.05 0.04 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 -0.22 0.06 -0.43 0.03 -0.01 0.07 11 1 -0.01 -0.10 0.01 0.00 0.05 -0.01 0.05 0.82 -0.08 12 1 0.06 0.45 -0.05 0.00 -0.02 0.00 0.05 0.23 -0.03 13 1 0.00 0.03 -0.01 -0.03 0.51 -0.11 -0.01 0.05 -0.01 14 1 -0.02 0.01 -0.04 -0.23 0.07 -0.45 -0.02 0.01 -0.04 15 1 0.65 0.13 -0.09 -0.01 0.00 0.00 -0.16 -0.04 0.02 16 1 0.18 -0.09 0.01 -0.03 0.01 0.00 0.40 -0.24 0.02 40 41 42 A A A Frequencies -- 3207.1658 3210.3892 3215.4147 Red. masses -- 1.0585 1.0555 1.0505 Frc consts -- 6.4150 6.4096 6.3991 IR Inten -- 8.8414 18.5517 35.1576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.03 0.00 -0.03 0.05 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.04 0.03 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 8 1 0.05 -0.49 0.13 -0.02 0.18 -0.05 -0.04 0.46 -0.12 9 6 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.02 -0.03 -0.03 10 1 0.19 -0.08 0.36 -0.12 0.05 -0.22 0.24 -0.10 0.46 11 1 0.00 0.02 0.00 0.01 0.27 -0.03 0.00 0.02 0.00 12 1 -0.08 -0.38 0.04 -0.14 -0.66 0.08 -0.02 -0.07 0.01 13 1 -0.04 0.36 -0.10 0.02 -0.24 0.07 -0.05 0.50 -0.13 14 1 -0.21 0.09 -0.41 0.08 -0.04 0.16 0.20 -0.09 0.40 15 1 0.22 0.06 -0.03 0.47 0.13 -0.07 0.07 0.02 -0.01 16 1 -0.01 0.00 0.00 0.15 -0.09 0.01 0.01 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 369.369961204.761231517.70014 X 0.99999 0.00238 0.00296 Y -0.00237 1.00000 -0.00185 Z -0.00296 0.00184 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.23449 0.07189 0.05707 Rotational constants (GHZ): 4.88600 1.49801 1.18913 Zero-point vibrational energy 361771.0 (Joules/Mol) 86.46535 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.88 61.08 72.34 93.69 108.65 (Kelvin) 128.63 174.69 454.29 704.50 852.95 1005.68 1201.86 1261.66 1357.49 1383.50 1435.26 1517.16 1518.93 1525.72 1537.27 1564.67 1679.17 1708.98 1855.61 1953.49 1996.63 2017.75 2031.56 2088.28 2626.65 2642.45 2687.17 4516.24 4526.67 4534.07 4556.63 4565.84 4580.78 4612.45 4614.39 4619.03 4626.26 Zero-point correction= 0.137791 (Hartree/Particle) Thermal correction to Energy= 0.147650 Thermal correction to Enthalpy= 0.148594 Thermal correction to Gibbs Free Energy= 0.099500 Sum of electronic and zero-point Energies= 0.211720 Sum of electronic and thermal Energies= 0.221579 Sum of electronic and thermal Enthalpies= 0.222523 Sum of electronic and thermal Free Energies= 0.173429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.652 29.639 103.326 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 28.004 Vibrational 90.874 23.677 36.193 Vibration 1 0.593 1.986 7.178 Vibration 2 0.595 1.980 5.141 Vibration 3 0.595 1.977 4.806 Vibration 4 0.597 1.971 4.296 Vibration 5 0.599 1.965 4.004 Vibration 6 0.602 1.957 3.673 Vibration 7 0.609 1.931 3.078 Vibration 8 0.703 1.644 1.332 Vibration 9 0.845 1.273 0.685 Vibration 10 0.950 1.047 0.462 Q Log10(Q) Ln(Q) Total Bot 0.171080D-45 -45.766801 -105.381954 Total V=0 0.409886D+18 17.612663 40.554655 Vib (Bot) 0.198967D-58 -58.701219 -135.164553 Vib (Bot) 1 0.136227D+02 1.134262 2.611735 Vib (Bot) 2 0.487258D+01 0.687759 1.583624 Vib (Bot) 3 0.411121D+01 0.613970 1.413718 Vib (Bot) 4 0.316922D+01 0.500952 1.153485 Vib (Bot) 5 0.272898D+01 0.436000 1.003927 Vib (Bot) 6 0.229993D+01 0.361714 0.832878 Vib (Bot) 7 0.168256D+01 0.225970 0.520315 Vib (Bot) 8 0.596861D+00 -0.224127 -0.516072 Vib (Bot) 9 0.338723D+00 -0.470155 -1.082573 Vib (Bot) 10 0.253730D+00 -0.595628 -1.371484 Vib (V=0) 0.476700D+05 4.678245 10.772057 Vib (V=0) 1 0.141318D+02 1.150199 2.648430 Vib (V=0) 2 0.539817D+01 0.732246 1.686060 Vib (V=0) 3 0.464151D+01 0.666659 1.535039 Vib (V=0) 4 0.370842D+01 0.569189 1.310606 Vib (V=0) 5 0.327441D+01 0.515132 1.186136 Vib (V=0) 6 0.285365D+01 0.455401 1.048599 Vib (V=0) 7 0.225528D+01 0.353200 0.813273 Vib (V=0) 8 0.127862D+01 0.106740 0.245778 Vib (V=0) 9 0.110393D+01 0.042942 0.098878 Vib (V=0) 10 0.106070D+01 0.025591 0.058924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.294185D+06 5.468621 12.591964 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002649 -0.000000338 -0.000000396 2 6 0.000002445 -0.000001083 0.000000034 3 6 0.000002535 0.000001438 0.000000395 4 6 -0.000002365 0.000000276 0.000000205 5 1 -0.000000188 -0.000000227 -0.000000055 6 1 -0.000000129 0.000000202 0.000000002 7 6 0.000000105 0.000000870 -0.000000074 8 1 0.000000055 -0.000000311 -0.000000252 9 6 -0.000000017 -0.000001151 0.000000214 10 1 0.000000262 0.000000163 -0.000000598 11 1 0.000000287 0.000000898 0.000000226 12 1 0.000000267 -0.000001085 -0.000000296 13 1 -0.000000226 0.000000498 0.000000343 14 1 -0.000000214 -0.000000059 0.000000364 15 1 -0.000000075 -0.000000195 -0.000000068 16 1 -0.000000093 0.000000105 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002649 RMS 0.000000850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002215 RMS 0.000000375 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00004 0.00006 0.00010 0.00015 Eigenvalues --- 0.00054 0.00078 0.00532 0.00635 0.00693 Eigenvalues --- 0.00921 0.01001 0.01072 0.01200 0.01308 Eigenvalues --- 0.02778 0.02903 0.03313 0.03439 0.04413 Eigenvalues --- 0.05034 0.05110 0.05465 0.05630 0.06295 Eigenvalues --- 0.07063 0.07600 0.08433 0.19647 0.19969 Eigenvalues --- 0.26057 0.27732 0.30500 0.32464 0.33536 Eigenvalues --- 0.33808 0.34553 0.35414 0.43867 0.47460 Eigenvalues --- 0.57524 0.73346 Angle between quadratic step and forces= 89.21 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011010 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52276 0.00000 0.00000 0.00000 0.00000 2.52276 R2 2.73929 0.00000 0.00000 0.00000 0.00000 2.73929 R3 2.08861 0.00000 0.00000 0.00000 0.00000 2.08861 R4 8.49587 0.00000 0.00000 -0.00002 -0.00002 8.49586 R5 8.02087 0.00000 0.00000 0.00000 0.00000 8.02086 R6 6.89017 0.00000 0.00000 -0.00003 -0.00003 6.89014 R7 6.79984 0.00000 0.00000 0.00008 0.00008 6.79992 R8 2.07435 0.00000 0.00000 0.00000 0.00000 2.07435 R9 6.63485 0.00000 0.00000 0.00011 0.00011 6.63496 R10 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 R11 2.52278 0.00000 0.00000 0.00000 0.00000 2.52278 R12 7.08617 0.00000 0.00000 0.00011 0.00011 7.08628 R13 8.47419 0.00000 0.00000 0.00030 0.00030 8.47449 R14 2.07451 0.00000 0.00000 0.00000 0.00000 2.07450 R15 6.55891 0.00000 0.00000 -0.00006 -0.00006 6.55884 R16 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R17 2.08865 0.00000 0.00000 0.00000 0.00000 2.08865 R18 9.01716 0.00000 0.00000 0.00000 0.00000 9.01716 R19 8.84545 0.00000 0.00000 -0.00014 -0.00014 8.84531 R20 2.07573 0.00000 0.00000 0.00000 0.00000 2.07573 R21 2.50626 0.00000 0.00000 0.00000 0.00000 2.50627 R22 8.02695 0.00000 0.00000 -0.00004 -0.00004 8.02691 R23 2.07640 0.00000 0.00000 0.00000 0.00000 2.07640 R24 4.81321 0.00000 0.00000 -0.00003 -0.00003 4.81318 R25 2.07554 0.00000 0.00000 0.00000 0.00000 2.07554 R26 7.85411 0.00000 0.00000 0.00024 0.00024 7.85435 R27 2.07593 0.00000 0.00000 0.00000 0.00000 2.07593 R28 5.07046 0.00000 0.00000 0.00007 0.00007 5.07053 A1 2.19254 0.00000 0.00000 0.00000 0.00000 2.19254 A2 2.09212 0.00000 0.00000 0.00000 0.00000 2.09212 A3 1.99852 0.00000 0.00000 0.00000 0.00000 1.99852 A4 1.43254 0.00000 0.00000 0.00001 0.00001 1.43255 A5 1.37035 0.00000 0.00000 -0.00006 -0.00006 1.37029 A6 2.85209 0.00000 0.00000 -0.00001 -0.00001 2.85209 A7 2.82229 0.00000 0.00000 0.00006 0.00006 2.82235 A8 2.42475 0.00000 0.00000 0.00003 0.00003 2.42478 A9 2.12719 0.00000 0.00000 0.00000 0.00000 2.12719 A10 2.14918 0.00000 0.00000 0.00000 0.00000 2.14918 A11 1.72894 0.00000 0.00000 -0.00002 -0.00002 1.72892 A12 0.52560 0.00000 0.00000 -0.00001 -0.00001 0.52559 A13 0.28382 0.00000 0.00000 0.00001 0.00001 0.28383 A14 2.11290 0.00000 0.00000 0.00007 0.00007 2.11296 A15 2.00681 0.00000 0.00000 0.00000 0.00000 2.00681 A16 0.30542 0.00000 0.00000 -0.00001 -0.00001 0.30541 A17 2.27229 0.00000 0.00000 -0.00010 -0.00010 2.27219 A18 2.12603 0.00000 0.00000 0.00000 0.00000 2.12603 A19 2.15104 0.00000 0.00000 0.00000 0.00000 2.15104 A20 1.83512 0.00000 0.00000 0.00012 0.00012 1.83524 A21 0.39443 0.00000 0.00000 -0.00004 -0.00004 0.39439 A22 0.32861 0.00000 0.00000 -0.00008 -0.00008 0.32852 A23 1.52420 0.00000 0.00000 0.00007 0.00007 1.52427 A24 2.00610 0.00000 0.00000 0.00000 0.00000 2.00611 A25 0.48477 0.00000 0.00000 -0.00006 -0.00006 0.48471 A26 2.19298 0.00000 0.00000 0.00000 0.00000 2.19298 A27 1.99825 0.00000 0.00000 0.00000 0.00000 1.99825 A28 1.59322 0.00000 0.00000 -0.00006 -0.00006 1.59316 A29 1.82354 0.00000 0.00000 -0.00005 -0.00005 1.82349 A30 2.09194 0.00000 0.00000 0.00000 0.00000 2.09195 A31 2.68560 0.00000 0.00000 0.00006 0.00006 2.68566 A32 2.45985 0.00000 0.00000 0.00005 0.00005 2.45989 A33 1.62692 0.00000 0.00000 0.00006 0.00006 1.62699 A34 1.84325 0.00000 0.00000 -0.00006 -0.00006 1.84318 A35 0.48885 0.00000 0.00000 0.00000 0.00000 0.48885 A36 0.26482 0.00000 0.00000 0.00000 0.00000 0.26482 A37 2.01818 0.00000 0.00000 -0.00012 -0.00012 2.01807 A38 2.14187 0.00000 0.00000 0.00000 0.00000 2.14187 A39 1.14523 0.00000 0.00000 0.00004 0.00004 1.14527 A40 1.99989 0.00000 0.00000 0.00000 0.00000 1.99988 A41 1.36680 0.00000 0.00000 0.00005 0.00005 1.36685 A42 2.16105 0.00000 0.00000 -0.00017 -0.00017 2.16089 A43 2.14143 0.00000 0.00000 0.00000 0.00000 2.14143 A44 2.02778 0.00000 0.00000 -0.00012 -0.00012 2.02766 A45 1.38318 0.00000 0.00000 0.00012 0.00012 1.38330 A46 0.22415 0.00000 0.00000 0.00001 0.00001 0.22415 A47 1.29535 0.00000 0.00000 0.00006 0.00006 1.29542 A48 1.38665 0.00000 0.00000 -0.00003 -0.00003 1.38662 A49 1.24838 0.00000 0.00000 0.00000 0.00000 1.24838 A50 2.13934 0.00000 0.00000 0.00008 0.00008 2.13942 A51 0.46174 0.00000 0.00000 0.00000 0.00000 0.46174 A52 0.13740 0.00000 0.00000 0.00004 0.00004 0.13744 A53 2.14218 0.00000 0.00000 0.00000 0.00000 2.14218 A54 1.58771 0.00000 0.00000 -0.00008 -0.00008 1.58763 A55 2.14095 0.00000 0.00000 0.00000 0.00000 2.14095 A56 1.30472 0.00000 0.00000 0.00000 0.00000 1.30472 A57 2.20454 0.00000 0.00000 0.00019 0.00019 2.20474 A58 2.00006 0.00000 0.00000 0.00000 0.00000 2.00006 A59 2.22242 0.00000 0.00000 0.00012 0.00012 2.22254 A60 0.91281 0.00000 0.00000 -0.00008 -0.00008 0.91273 A61 0.33833 0.00000 0.00000 -0.00004 -0.00004 0.33829 A62 1.24148 0.00000 0.00000 -0.00010 -0.00010 1.24138 D1 0.09168 0.00000 0.00000 -0.00012 -0.00012 0.09156 D2 -3.14013 0.00000 0.00000 0.00000 0.00000 -3.14013 D3 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D4 -3.05421 0.00000 0.00000 -0.00012 -0.00012 -3.05432 D5 -0.00283 0.00000 0.00000 0.00000 0.00000 -0.00283 D6 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D7 -0.12824 0.00000 0.00000 -0.00007 -0.00007 -0.12831 D8 3.01783 0.00000 0.00000 -0.00006 -0.00006 3.01776 D9 -0.20047 0.00000 0.00000 -0.00007 -0.00007 -0.20054 D10 -0.17083 0.00000 0.00000 -0.00014 -0.00014 -0.17098 D11 3.01744 0.00000 0.00000 -0.00007 -0.00007 3.01738 D12 -0.11967 0.00000 0.00000 -0.00006 -0.00006 -0.11974 D13 2.94521 0.00000 0.00000 -0.00007 -0.00007 2.94515 D14 2.97485 0.00000 0.00000 -0.00014 -0.00014 2.97471 D15 -0.11971 0.00000 0.00000 -0.00006 -0.00006 -0.11977 D16 3.02636 0.00000 0.00000 -0.00006 -0.00006 3.02631 D17 -0.19194 0.00000 0.00000 -0.00006 -0.00006 -0.19200 D18 -0.16230 0.00000 0.00000 -0.00013 -0.00013 -0.16243 D19 -0.36069 0.00000 0.00000 -0.00004 -0.00004 -0.36073 D20 2.78538 0.00000 0.00000 -0.00004 -0.00004 2.78534 D21 -0.43291 0.00000 0.00000 -0.00004 -0.00004 -0.43296 D22 -0.40328 0.00000 0.00000 -0.00012 -0.00012 -0.40339 D23 2.97982 0.00000 0.00000 0.00030 0.00030 2.98011 D24 0.79296 0.00000 0.00000 0.00029 0.00029 0.79325 D25 -3.13657 0.00000 0.00000 0.00001 0.00001 -3.13657 D26 -3.11547 0.00000 0.00000 0.00003 0.00003 -3.11544 D27 -0.14762 0.00000 0.00000 0.00032 0.00032 -0.14730 D28 -2.33447 0.00000 0.00000 0.00031 0.00031 -2.33416 D29 0.01918 0.00000 0.00000 0.00003 0.00003 0.01921 D30 0.04028 0.00000 0.00000 0.00006 0.00006 0.04034 D31 -2.06657 0.00000 0.00000 -0.00022 -0.00022 -2.06679 D32 -0.38279 0.00000 0.00000 0.00008 0.00008 -0.38271 D33 2.75410 0.00000 0.00000 0.00008 0.00008 2.75418 D34 -3.13876 0.00000 0.00000 0.00000 0.00000 -3.13876 D35 -0.00187 0.00000 0.00000 0.00000 0.00000 -0.00187 D36 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D37 3.13660 0.00000 0.00000 0.00000 0.00000 3.13660 D38 0.74134 0.00000 0.00000 0.00027 0.00027 0.74161 D39 -1.31103 0.00000 0.00000 0.00028 0.00028 -1.31075 D40 3.10359 0.00000 0.00000 0.00000 0.00000 3.10359 D41 2.71493 0.00000 0.00000 0.00012 0.00012 2.71506 D42 -2.55928 0.00000 0.00000 0.00025 0.00025 -2.55904 D43 1.67153 0.00000 0.00000 0.00025 0.00025 1.67178 D44 -0.19704 0.00000 0.00000 -0.00003 -0.00003 -0.19706 D45 -0.58569 0.00000 0.00000 0.00010 0.00010 -0.58559 D46 -3.10795 0.00000 0.00000 -0.00049 -0.00049 -3.10844 D47 -0.38230 0.00000 0.00000 -0.00011 -0.00011 -0.38241 D48 -0.22798 0.00000 0.00000 -0.00007 -0.00007 -0.22804 D49 1.82089 0.00000 0.00000 0.00003 0.00003 1.82092 D50 -0.54649 0.00000 0.00000 -0.00016 -0.00016 -0.54664 D51 -1.31968 0.00000 0.00000 0.00003 0.00003 -1.31965 D52 -0.35895 0.00000 0.00000 -0.00011 -0.00011 -0.35907 D53 -0.58094 0.00000 0.00000 -0.00016 -0.00016 -0.58110 D54 -0.42663 0.00000 0.00000 -0.00011 -0.00011 -0.42674 D55 1.62224 0.00000 0.00000 -0.00001 -0.00001 1.62223 D56 -0.74514 0.00000 0.00000 -0.00020 -0.00020 -0.74534 D57 -1.51833 0.00000 0.00000 -0.00001 -0.00001 -1.51834 D58 -0.55760 0.00000 0.00000 -0.00016 -0.00016 -0.55776 D59 -2.20447 0.00000 0.00000 -0.00015 -0.00015 -2.20462 D60 -2.05016 0.00000 0.00000 -0.00010 -0.00010 -2.05025 D61 -0.00129 0.00000 0.00000 0.00000 0.00000 -0.00129 D62 -2.36867 0.00000 0.00000 -0.00019 -0.00019 -2.36885 D63 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D64 -2.18113 0.00000 0.00000 -0.00014 -0.00014 -2.18127 D65 -0.79458 0.00000 0.00000 -0.00019 -0.00019 -0.79477 D66 -0.64027 0.00000 0.00000 -0.00014 -0.00014 -0.64041 D67 1.40860 0.00000 0.00000 -0.00004 -0.00004 1.40856 D68 -0.95878 0.00000 0.00000 -0.00023 -0.00023 -0.95901 D69 -1.73197 0.00000 0.00000 -0.00004 -0.00004 -1.73201 D70 -0.77124 0.00000 0.00000 -0.00019 -0.00019 -0.77143 D71 0.94017 0.00000 0.00000 -0.00014 -0.00014 0.94002 D72 1.09449 0.00000 0.00000 -0.00010 -0.00010 1.09439 D73 -3.13983 0.00000 0.00000 0.00000 0.00000 -3.13983 D74 0.77598 0.00000 0.00000 -0.00019 -0.00019 0.77579 D75 0.00279 0.00000 0.00000 0.00000 0.00000 0.00279 D76 0.96351 0.00000 0.00000 -0.00014 -0.00014 0.96337 D77 -0.58608 0.00000 0.00000 -0.00015 -0.00015 -0.58623 D78 -0.43176 0.00000 0.00000 -0.00011 -0.00011 -0.43187 D79 1.61711 0.00000 0.00000 -0.00001 -0.00001 1.61710 D80 -0.75027 0.00000 0.00000 -0.00020 -0.00020 -0.75047 D81 -1.52346 0.00000 0.00000 -0.00001 -0.00001 -1.52347 D82 -0.56274 0.00000 0.00000 -0.00015 -0.00015 -0.56289 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-4.946427D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4496 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1052 -DE/DX = 0.0 ! ! R4 R(1,7) 4.4958 -DE/DX = 0.0 ! ! R5 R(1,14) 4.2445 -DE/DX = 0.0 ! ! R6 R(2,7) 3.6461 -DE/DX = 0.0 ! ! R7 R(2,8) 3.5983 -DE/DX = 0.0 ! ! R8 R(2,12) 1.0977 -DE/DX = 0.0 ! ! R9 R(2,14) 3.511 -DE/DX = 0.0 ! ! R10 R(2,15) 1.0996 -DE/DX = 0.0 ! ! R11 R(3,4) 1.335 -DE/DX = 0.0 ! ! R12 R(3,9) 3.7498 -DE/DX = 0.0 ! ! R13 R(3,10) 4.4844 -DE/DX = 0.0 ! ! R14 R(3,11) 1.0978 -DE/DX = 0.0 ! ! R15 R(3,13) 3.4708 -DE/DX = 0.0 ! ! R16 R(3,16) 1.1002 -DE/DX = 0.0 ! ! R17 R(4,6) 1.1053 -DE/DX = 0.0 ! ! R18 R(4,9) 4.7717 -DE/DX = 0.0 ! ! R19 R(4,13) 4.6808 -DE/DX = 0.0 ! ! R20 R(7,8) 1.0984 -DE/DX = 0.0 ! ! R21 R(7,9) 1.3263 -DE/DX = 0.0 ! ! R22 R(7,12) 4.2477 -DE/DX = 0.0 ! ! R23 R(7,14) 1.0988 -DE/DX = 0.0 ! ! R24 R(7,15) 2.547 -DE/DX = 0.0 ! ! R25 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R26 R(9,11) 4.1562 -DE/DX = 0.0 ! ! R27 R(9,13) 1.0985 -DE/DX = 0.0 ! ! R28 R(9,16) 2.6832 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.6232 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.8697 -DE/DX = 0.0 ! ! A3 A(4,1,5) 114.5067 -DE/DX = 0.0 ! ! A4 A(4,1,7) 82.0786 -DE/DX = 0.0 ! ! A5 A(4,1,14) 78.5153 -DE/DX = 0.0 ! ! A6 A(5,1,7) 163.413 -DE/DX = 0.0 ! ! A7 A(5,1,14) 161.7054 -DE/DX = 0.0 ! ! A8 A(1,2,8) 138.9282 -DE/DX = 0.0 ! ! A9 A(1,2,12) 121.8792 -DE/DX = 0.0 ! ! A10 A(1,2,15) 123.1392 -DE/DX = 0.0 ! ! A11 A(8,2,12) 99.0609 -DE/DX = 0.0 ! ! A12 A(8,2,14) 30.1146 -DE/DX = 0.0 ! ! A13 A(8,2,15) 16.2618 -DE/DX = 0.0 ! ! A14 A(12,2,14) 121.06 -DE/DX = 0.0 ! ! A15 A(12,2,15) 114.9816 -DE/DX = 0.0 ! ! A16 A(14,2,15) 17.4991 -DE/DX = 0.0 ! ! A17 A(4,3,10) 130.1926 -DE/DX = 0.0 ! ! A18 A(4,3,11) 121.8127 -DE/DX = 0.0 ! ! A19 A(4,3,16) 123.2457 -DE/DX = 0.0 ! ! A20 A(10,3,11) 105.1448 -DE/DX = 0.0 ! ! A21 A(10,3,13) 22.5992 -DE/DX = 0.0 ! ! A22 A(10,3,16) 18.8278 -DE/DX = 0.0 ! ! A23 A(11,3,13) 87.3302 -DE/DX = 0.0 ! ! A24 A(11,3,16) 114.9413 -DE/DX = 0.0 ! ! A25 A(13,3,16) 27.775 -DE/DX = 0.0 ! ! A26 A(1,4,3) 125.6486 -DE/DX = 0.0 ! ! A27 A(1,4,6) 114.4913 -DE/DX = 0.0 ! ! A28 A(1,4,9) 91.285 -DE/DX = 0.0 ! ! A29 A(1,4,13) 104.481 -DE/DX = 0.0 ! ! A30 A(3,4,6) 119.8596 -DE/DX = 0.0 ! ! A31 A(6,4,9) 153.8734 -DE/DX = 0.0 ! ! A32 A(6,4,13) 140.9389 -DE/DX = 0.0 ! ! A33 A(1,7,8) 93.2159 -DE/DX = 0.0 ! ! A34 A(1,7,9) 105.6103 -DE/DX = 0.0 ! ! A35 A(1,7,12) 28.0088 -DE/DX = 0.0 ! ! A36 A(1,7,15) 15.1733 -DE/DX = 0.0 ! ! A37 A(2,7,9) 115.6333 -DE/DX = 0.0 ! ! A38 A(8,7,9) 122.7201 -DE/DX = 0.0 ! ! A39 A(8,7,12) 65.6171 -DE/DX = 0.0 ! ! A40 A(8,7,14) 114.585 -DE/DX = 0.0 ! ! A41 A(8,7,15) 78.3119 -DE/DX = 0.0 ! ! A42 A(9,7,12) 123.8193 -DE/DX = 0.0 ! ! A43 A(9,7,14) 122.6947 -DE/DX = 0.0 ! ! A44 A(9,7,15) 116.1831 -DE/DX = 0.0 ! ! A45 A(12,7,14) 79.2502 -DE/DX = 0.0 ! ! A46 A(12,7,15) 12.8426 -DE/DX = 0.0 ! ! A47 A(14,7,15) 74.2183 -DE/DX = 0.0 ! ! A48 A(3,9,7) 79.4492 -DE/DX = 0.0 ! ! A49 A(4,9,7) 71.527 -DE/DX = 0.0 ! ! A50 A(4,9,10) 122.5751 -DE/DX = 0.0 ! ! A51 A(4,9,11) 26.4556 -DE/DX = 0.0 ! ! A52 A(4,9,16) 7.8723 -DE/DX = 0.0 ! ! A53 A(7,9,10) 122.738 -DE/DX = 0.0 ! ! A54 A(7,9,11) 90.9691 -DE/DX = 0.0 ! ! A55 A(7,9,13) 122.6672 -DE/DX = 0.0 ! ! A56 A(7,9,16) 74.7549 -DE/DX = 0.0 ! ! A57 A(10,9,11) 126.311 -DE/DX = 0.0 ! ! A58 A(10,9,13) 114.5948 -DE/DX = 0.0 ! ! A59 A(10,9,16) 127.3355 -DE/DX = 0.0 ! ! A60 A(11,9,13) 52.3004 -DE/DX = 0.0 ! ! A61 A(11,9,16) 19.3848 -DE/DX = 0.0 ! ! A62 A(13,9,16) 71.1314 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 5.2528 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.9163 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) 0.0369 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -174.9932 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -0.1623 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 179.7909 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -7.3478 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 172.9088 -DE/DX = 0.0 ! ! D9 D(2,1,4,9) -11.4861 -DE/DX = 0.0 ! ! D10 D(2,1,4,13) -9.788 -DE/DX = 0.0 ! ! D11 D(5,1,4,3) 172.8867 -DE/DX = 0.0 ! ! D12 D(5,1,4,6) -6.8568 -DE/DX = 0.0 ! ! D13 D(5,1,4,9) 168.7483 -DE/DX = 0.0 ! ! D14 D(5,1,4,13) 170.4464 -DE/DX = 0.0 ! ! D15 D(7,1,4,3) -6.8588 -DE/DX = 0.0 ! ! D16 D(7,1,4,6) 173.3977 -DE/DX = 0.0 ! ! D17 D(7,1,4,9) -10.9972 -DE/DX = 0.0 ! ! D18 D(7,1,4,13) -9.2991 -DE/DX = 0.0 ! ! D19 D(14,1,4,3) -20.6658 -DE/DX = 0.0 ! ! D20 D(14,1,4,6) 159.5908 -DE/DX = 0.0 ! ! D21 D(14,1,4,9) -24.8041 -DE/DX = 0.0 ! ! D22 D(14,1,4,13) -23.106 -DE/DX = 0.0 ! ! D23 D(4,1,7,8) 170.7308 -DE/DX = 0.0 ! ! D24 D(4,1,7,9) 45.4334 -DE/DX = 0.0 ! ! D25 D(4,1,7,12) -179.7125 -DE/DX = 0.0 ! ! D26 D(4,1,7,15) -178.5033 -DE/DX = 0.0 ! ! D27 D(5,1,7,8) -8.458 -DE/DX = 0.0 ! ! D28 D(5,1,7,9) -133.7555 -DE/DX = 0.0 ! ! D29 D(5,1,7,12) 1.0987 -DE/DX = 0.0 ! ! D30 D(5,1,7,15) 2.3079 -DE/DX = 0.0 ! ! D31 D(7,2,14,1) -118.4057 -DE/DX = 0.0 ! ! D32 D(10,3,4,1) -21.9325 -DE/DX = 0.0 ! ! D33 D(10,3,4,6) 157.7983 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) -179.8379 -DE/DX = 0.0 ! ! D35 D(11,3,4,6) -0.1071 -DE/DX = 0.0 ! ! D36 D(16,3,4,1) -0.0171 -DE/DX = 0.0 ! ! D37 D(16,3,4,6) 179.7137 -DE/DX = 0.0 ! ! D38 D(1,4,9,7) 42.4756 -DE/DX = 0.0 ! ! D39 D(1,4,9,10) -75.1166 -DE/DX = 0.0 ! ! D40 D(1,4,9,11) 177.8224 -DE/DX = 0.0 ! ! D41 D(1,4,9,16) 155.5542 -DE/DX = 0.0 ! ! D42 D(6,4,9,7) -146.6362 -DE/DX = 0.0 ! ! D43 D(6,4,9,10) 95.7716 -DE/DX = 0.0 ! ! D44 D(6,4,9,11) -11.2894 -DE/DX = 0.0 ! ! D45 D(6,4,9,16) -33.5576 -DE/DX = 0.0 ! ! D46 D(9,4,13,3) -178.0726 -DE/DX = 0.0 ! ! D47 D(1,7,9,3) -21.9039 -DE/DX = 0.0 ! ! D48 D(1,7,9,4) -13.0622 -DE/DX = 0.0 ! ! D49 D(1,7,9,10) 104.3294 -DE/DX = 0.0 ! ! D50 D(1,7,9,11) -31.3114 -DE/DX = 0.0 ! ! D51 D(1,7,9,13) -75.612 -DE/DX = 0.0 ! ! D52 D(1,7,9,16) -20.5665 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -33.2856 -DE/DX = 0.0 ! ! D54 D(2,7,9,4) -24.4439 -DE/DX = 0.0 ! ! D55 D(2,7,9,10) 92.9478 -DE/DX = 0.0 ! ! D56 D(2,7,9,11) -42.6931 -DE/DX = 0.0 ! ! D57 D(2,7,9,13) -86.9936 -DE/DX = 0.0 ! ! D58 D(2,7,9,16) -31.9482 -DE/DX = 0.0 ! ! D59 D(8,7,9,3) -126.307 -DE/DX = 0.0 ! ! D60 D(8,7,9,4) -117.4653 -DE/DX = 0.0 ! ! D61 D(8,7,9,10) -0.0737 -DE/DX = 0.0 ! ! D62 D(8,7,9,11) -135.7146 -DE/DX = 0.0 ! ! D63 D(8,7,9,13) 179.9849 -DE/DX = 0.0 ! ! D64 D(8,7,9,16) -124.9696 -DE/DX = 0.0 ! ! D65 D(12,7,9,3) -45.5264 -DE/DX = 0.0 ! ! D66 D(12,7,9,4) -36.6846 -DE/DX = 0.0 ! ! D67 D(12,7,9,10) 80.707 -DE/DX = 0.0 ! ! D68 D(12,7,9,11) -54.9339 -DE/DX = 0.0 ! ! D69 D(12,7,9,13) -99.2344 -DE/DX = 0.0 ! ! D70 D(12,7,9,16) -44.1889 -DE/DX = 0.0 ! ! D71 D(14,7,9,3) 53.8677 -DE/DX = 0.0 ! ! D72 D(14,7,9,4) 62.7094 -DE/DX = 0.0 ! ! D73 D(14,7,9,10) -179.899 -DE/DX = 0.0 ! ! D74 D(14,7,9,11) 44.4601 -DE/DX = 0.0 ! ! D75 D(14,7,9,13) 0.1596 -DE/DX = 0.0 ! ! D76 D(14,7,9,16) 55.2051 -DE/DX = 0.0 ! ! D77 D(15,7,9,3) -33.5799 -DE/DX = 0.0 ! ! D78 D(15,7,9,4) -24.7382 -DE/DX = 0.0 ! ! D79 D(15,7,9,10) 92.6534 -DE/DX = 0.0 ! ! D80 D(15,7,9,11) -42.9875 -DE/DX = 0.0 ! ! D81 D(15,7,9,13) -87.288 -DE/DX = 0.0 ! ! 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20,0.,-0.00000011,-0.00000087,0.00000007,-0.00000005,0.00000031,0.0000 0025,0.00000002,0.00000115,-0.00000021,-0.00000026,-0.00000016,0.00000 060,-0.00000029,-0.00000090,-0.00000023,-0.00000027,0.00000109,0.00000 030,0.00000023,-0.00000050,-0.00000034,0.00000021,0.00000006,-0.000000 36,0.00000008,0.00000019,0.00000007,0.00000009,-0.00000010,0.00000005| ||@ CHARLIE BROWN..'I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T...' LUCY..'OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT....' CHARLIE BROWN..'I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******' LUCY..'I'LL BET YOU TEN-TO-ONE YOU'RE WRONG.......' SCHULZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 05 14:07:40 2012.