Entering Link 1 = C:\G09W\l1.exe PID= 1672. 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 27-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\week 3\day 1\chair trial 2\optimisation_chai r_1_b.chk --------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g --------------------------------------- 1/5=1,10=4,11=1,18=20,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -8.28921 -2.48985 0.61092 H -8.17757 -1.50488 1.02849 C -7.10859 -3.19479 0.41788 H -7.11949 -4.21266 0.07544 C -9.55702 -3.01081 0.38879 H -10.43919 -2.42396 0.55323 H -6.15277 -2.74603 0.60416 H -9.69023 -4.01949 0.0449 C -8.3974 -4.3812 2.30105 H -8.35858 -5.39737 1.95048 C -7.19408 -3.73422 2.54901 H -7.12547 -2.75587 2.98667 C -9.64753 -3.80267 2.47587 H -10.54866 -4.34599 2.26984 H -6.25343 -4.22617 2.39788 H -9.74749 -2.79142 2.82349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.5388 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.5503 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.6588 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.6545 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.667 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.5719 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.6061 calculate D2E/DX2 analytically ! ! R14 R(3,15) 2.3907 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.5719 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.5205 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.074 calculate D2E/DX2 analytically ! ! R19 R(5,9) 2.6229 calculate D2E/DX2 analytically ! ! R20 R(5,13) 2.2341 calculate D2E/DX2 analytically ! ! R21 R(5,14) 2.5109 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.452 calculate D2E/DX2 analytically ! ! R23 R(6,13) 2.4948 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.4173 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.6253 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.441 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.3886 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R31 R(11,15) 1.0722 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.0722 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.5069 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.0277 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 115.3512 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 96.1548 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 72.5009 calculate D2E/DX2 analytically ! ! A6 A(2,1,13) 103.4876 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 80.6902 calculate D2E/DX2 analytically ! ! A8 A(3,1,5) 124.3053 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 106.3598 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 121.5225 calculate D2E/DX2 analytically ! ! A11 A(5,1,11) 109.3041 calculate D2E/DX2 analytically ! ! A12 A(5,1,12) 120.3339 calculate D2E/DX2 analytically ! ! A13 A(9,1,12) 49.4031 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 48.7133 calculate D2E/DX2 analytically ! ! A15 A(11,1,13) 56.2561 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 63.2028 calculate D2E/DX2 analytically ! ! A17 A(12,1,13) 63.0463 calculate D2E/DX2 analytically ! ! A18 A(12,1,16) 59.1178 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 121.122 calculate D2E/DX2 analytically ! ! A20 A(1,3,7) 121.42 calculate D2E/DX2 analytically ! ! A21 A(1,3,15) 114.0804 calculate D2E/DX2 analytically ! ! A22 A(4,3,7) 117.4581 calculate D2E/DX2 analytically ! ! A23 A(4,3,12) 118.2841 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 81.8843 calculate D2E/DX2 analytically ! ! A25 A(7,3,9) 120.834 calculate D2E/DX2 analytically ! ! A26 A(7,3,12) 76.3512 calculate D2E/DX2 analytically ! ! A27 A(7,3,15) 73.6085 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 49.6637 calculate D2E/DX2 analytically ! ! A29 A(9,3,15) 51.2319 calculate D2E/DX2 analytically ! ! A30 A(12,3,15) 42.1506 calculate D2E/DX2 analytically ! ! A31 A(1,5,6) 121.4215 calculate D2E/DX2 analytically ! ! A32 A(1,5,8) 121.1209 calculate D2E/DX2 analytically ! ! A33 A(1,5,14) 116.1204 calculate D2E/DX2 analytically ! ! A34 A(6,5,8) 117.4576 calculate D2E/DX2 analytically ! ! A35 A(6,5,9) 122.5409 calculate D2E/DX2 analytically ! ! A36 A(6,5,14) 81.4431 calculate D2E/DX2 analytically ! ! A37 A(6,5,16) 74.6231 calculate D2E/DX2 analytically ! ! A38 A(8,5,14) 72.0293 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 113.1003 calculate D2E/DX2 analytically ! ! A40 A(9,5,14) 49.502 calculate D2E/DX2 analytically ! ! A41 A(9,5,16) 49.9957 calculate D2E/DX2 analytically ! ! A42 A(14,5,16) 43.3652 calculate D2E/DX2 analytically ! ! A43 A(1,9,4) 49.7537 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 49.1747 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 119.0314 calculate D2E/DX2 analytically ! ! A46 A(3,9,5) 56.407 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 63.5116 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 100.3155 calculate D2E/DX2 analytically ! ! A49 A(3,9,13) 110.5572 calculate D2E/DX2 analytically ! ! A50 A(4,9,5) 63.547 calculate D2E/DX2 analytically ! ! A51 A(4,9,8) 59.4692 calculate D2E/DX2 analytically ! ! A52 A(4,9,10) 76.2286 calculate D2E/DX2 analytically ! ! A53 A(4,9,13) 121.9369 calculate D2E/DX2 analytically ! ! A54 A(5,9,10) 105.7794 calculate D2E/DX2 analytically ! ! A55 A(5,9,11) 105.658 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 82.4062 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 121.0658 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A59 A(10,9,13) 117.8482 calculate D2E/DX2 analytically ! ! A60 A(11,9,13) 124.3053 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 50.1733 calculate D2E/DX2 analytically ! ! A62 A(1,11,7) 51.251 calculate D2E/DX2 analytically ! ! A63 A(1,11,15) 119.5693 calculate D2E/DX2 analytically ! ! A64 A(4,11,7) 43.5542 calculate D2E/DX2 analytically ! ! A65 A(4,11,12) 124.8167 calculate D2E/DX2 analytically ! ! A66 A(4,11,15) 75.441 calculate D2E/DX2 analytically ! ! A67 A(7,11,9) 114.8419 calculate D2E/DX2 analytically ! ! A68 A(7,11,12) 85.8683 calculate D2E/DX2 analytically ! ! A69 A(7,11,15) 72.3172 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 123.5449 calculate D2E/DX2 analytically ! ! A71 A(9,11,15) 121.42 calculate D2E/DX2 analytically ! ! A72 A(12,11,15) 114.7939 calculate D2E/DX2 analytically ! ! A73 A(1,13,6) 49.2805 calculate D2E/DX2 analytically ! ! A74 A(1,13,8) 49.7004 calculate D2E/DX2 analytically ! ! A75 A(1,13,14) 123.0693 calculate D2E/DX2 analytically ! ! A76 A(6,13,8) 43.6182 calculate D2E/DX2 analytically ! ! A77 A(6,13,9) 114.7658 calculate D2E/DX2 analytically ! ! A78 A(6,13,14) 82.2566 calculate D2E/DX2 analytically ! ! A79 A(6,13,16) 72.5164 calculate D2E/DX2 analytically ! ! A80 A(8,13,14) 75.4591 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 113.8509 calculate D2E/DX2 analytically ! ! A82 A(9,13,14) 121.4215 calculate D2E/DX2 analytically ! ! A83 A(9,13,16) 121.1209 calculate D2E/DX2 analytically ! ! A84 A(14,13,16) 117.4576 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 175.3849 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -4.6151 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) 80.2673 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,15) -95.1176 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,4) 61.2185 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,7) -118.7815 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,15) -33.8991 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) 80.6602 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,7) -99.3398 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,15) -14.4574 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,6) 4.8114 calculate D2E/DX2 analytically ! ! D14 D(2,1,5,8) -175.1886 calculate D2E/DX2 analytically ! ! D15 D(2,1,5,14) -91.2365 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,5,14) 83.9521 calculate D2E/DX2 analytically ! ! D19 D(11,1,5,6) 114.3032 calculate D2E/DX2 analytically ! ! D20 D(11,1,5,8) -65.6968 calculate D2E/DX2 analytically ! ! D21 D(11,1,5,14) 18.2552 calculate D2E/DX2 analytically ! ! D22 D(12,1,5,6) 91.1315 calculate D2E/DX2 analytically ! ! D23 D(12,1,5,8) -88.8685 calculate D2E/DX2 analytically ! ! D24 D(12,1,5,14) -4.9165 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,4) -136.5784 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) 141.9472 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) -170.8377 calculate D2E/DX2 analytically ! ! D28 D(12,1,9,4) -104.1702 calculate D2E/DX2 analytically ! ! D29 D(12,1,9,8) 174.3554 calculate D2E/DX2 analytically ! ! D30 D(12,1,9,10) -138.4294 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,4) 174.2861 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) 92.8117 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) 140.0268 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) -144.3416 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,7) -87.0725 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,15) -112.4986 calculate D2E/DX2 analytically ! ! D37 D(5,1,11,4) 90.8331 calculate D2E/DX2 analytically ! ! D38 D(5,1,11,7) 148.1021 calculate D2E/DX2 analytically ! ! D39 D(5,1,11,15) 122.676 calculate D2E/DX2 analytically ! ! D40 D(13,1,11,4) 113.5315 calculate D2E/DX2 analytically ! ! D41 D(13,1,11,7) 170.8006 calculate D2E/DX2 analytically ! ! D42 D(13,1,11,15) 145.3745 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) 139.3533 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,7) -163.3776 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,15) 171.1963 calculate D2E/DX2 analytically ! ! D46 D(2,1,13,6) 88.3063 calculate D2E/DX2 analytically ! ! D47 D(2,1,13,8) 146.807 calculate D2E/DX2 analytically ! ! D48 D(2,1,13,14) 127.7201 calculate D2E/DX2 analytically ! ! D49 D(3,1,13,6) -149.5579 calculate D2E/DX2 analytically ! ! D50 D(3,1,13,8) -91.0572 calculate D2E/DX2 analytically ! ! D51 D(3,1,13,14) -110.1442 calculate D2E/DX2 analytically ! ! D52 D(11,1,13,6) 176.7229 calculate D2E/DX2 analytically ! ! D53 D(11,1,13,8) -124.7763 calculate D2E/DX2 analytically ! ! D54 D(11,1,13,14) -143.8633 calculate D2E/DX2 analytically ! ! D55 D(12,1,13,6) 150.3454 calculate D2E/DX2 analytically ! ! D56 D(12,1,13,8) -151.1539 calculate D2E/DX2 analytically ! ! D57 D(12,1,13,14) -170.2408 calculate D2E/DX2 analytically ! ! D58 D(7,3,9,5) 144.9723 calculate D2E/DX2 analytically ! ! D59 D(7,3,9,8) 171.0812 calculate D2E/DX2 analytically ! ! D60 D(7,3,9,10) -112.8511 calculate D2E/DX2 analytically ! ! D61 D(7,3,9,13) 122.0245 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,5) 115.1306 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) 141.2394 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) -142.6929 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,13) 92.1827 calculate D2E/DX2 analytically ! ! D66 D(15,3,9,5) 170.6945 calculate D2E/DX2 analytically ! ! D67 D(15,3,9,8) -163.1966 calculate D2E/DX2 analytically ! ! D68 D(15,3,9,10) -87.129 calculate D2E/DX2 analytically ! ! D69 D(15,3,9,13) 147.7467 calculate D2E/DX2 analytically ! ! D70 D(11,3,12,1) -114.6838 calculate D2E/DX2 analytically ! ! D71 D(3,4,9,11) -52.1378 calculate D2E/DX2 analytically ! ! D72 D(6,5,9,3) -144.2251 calculate D2E/DX2 analytically ! ! D73 D(6,5,9,4) -170.9095 calculate D2E/DX2 analytically ! ! D74 D(6,5,9,10) 123.7296 calculate D2E/DX2 analytically ! ! D75 D(6,5,9,11) -110.5867 calculate D2E/DX2 analytically ! ! D76 D(14,5,9,3) 176.7649 calculate D2E/DX2 analytically ! ! D77 D(14,5,9,4) 150.0805 calculate D2E/DX2 analytically ! ! D78 D(14,5,9,10) 84.7195 calculate D2E/DX2 analytically ! ! D79 D(14,5,9,11) -149.5968 calculate D2E/DX2 analytically ! ! D80 D(16,5,9,3) -125.333 calculate D2E/DX2 analytically ! ! D81 D(16,5,9,4) -152.0175 calculate D2E/DX2 analytically ! ! D82 D(16,5,9,10) 142.6216 calculate D2E/DX2 analytically ! ! D83 D(16,5,9,11) -91.6947 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,1) 107.3708 calculate D2E/DX2 analytically ! ! D85 D(5,8,9,13) 63.5252 calculate D2E/DX2 analytically ! ! D86 D(5,9,11,7) -34.1526 calculate D2E/DX2 analytically ! ! D87 D(5,9,11,12) 68.0684 calculate D2E/DX2 analytically ! ! D88 D(5,9,11,15) -117.8705 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,7) -14.548 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) 87.673 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,15) -98.2659 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,7) 83.7179 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) -174.0611 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,15) 0.0 calculate D2E/DX2 analytically ! ! D95 D(13,9,11,7) -96.2821 calculate D2E/DX2 analytically ! ! D96 D(13,9,11,12) 5.9389 calculate D2E/DX2 analytically ! ! D97 D(13,9,11,15) -180.0 calculate D2E/DX2 analytically ! ! D98 D(3,9,13,6) 18.2855 calculate D2E/DX2 analytically ! ! D99 D(3,9,13,14) 114.4831 calculate D2E/DX2 analytically ! ! D100 D(3,9,13,16) -65.5169 calculate D2E/DX2 analytically ! ! D101 D(4,9,13,6) -5.5062 calculate D2E/DX2 analytically ! ! D102 D(4,9,13,14) 90.6915 calculate D2E/DX2 analytically ! ! D103 D(4,9,13,16) -89.3085 calculate D2E/DX2 analytically ! ! D104 D(10,9,13,6) -96.1977 calculate D2E/DX2 analytically ! ! D105 D(10,9,13,14) 0.0 calculate D2E/DX2 analytically ! ! D106 D(10,9,13,16) 180.0 calculate D2E/DX2 analytically ! ! D107 D(11,9,13,6) 83.8023 calculate D2E/DX2 analytically ! ! D108 D(11,9,13,14) 180.0 calculate D2E/DX2 analytically ! ! D109 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.289207 -2.489851 0.610919 2 1 0 -8.177574 -1.504880 1.028495 3 6 0 -7.108591 -3.194794 0.417877 4 1 0 -7.119485 -4.212658 0.075443 5 6 0 -9.557017 -3.010812 0.388787 6 1 0 -10.439192 -2.423964 0.553228 7 1 0 -6.152771 -2.746033 0.604163 8 1 0 -9.690234 -4.019494 0.044897 9 6 0 -8.397404 -4.381197 2.301046 10 1 0 -8.358585 -5.397366 1.950485 11 6 0 -7.194078 -3.734216 2.549007 12 1 0 -7.125466 -2.755866 2.986671 13 6 0 -9.647534 -3.802667 2.475866 14 1 0 -10.548658 -4.345985 2.269840 15 1 0 -6.253430 -4.226174 2.397879 16 1 0 -9.747493 -2.791424 2.823491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.090786 0.000000 4 H 2.150127 3.059398 1.073977 0.000000 5 C 1.388555 2.140075 2.455500 2.735723 0.000000 6 H 2.151768 2.487068 3.421315 3.801073 1.072224 7 H 2.151751 2.412539 1.072232 1.834412 3.421313 8 H 2.150131 3.094978 2.735712 2.578176 1.073986 9 C 2.538784 3.152921 2.571948 2.571923 2.622859 10 H 3.202013 4.004282 2.960184 2.540606 3.093667 11 C 2.550282 2.872135 2.200000 2.520514 3.282277 12 H 2.658808 2.550755 2.606079 3.255385 3.567414 13 C 2.654537 3.087958 3.324313 3.510150 2.234082 14 H 3.361900 3.903185 4.072968 4.073374 2.510856 15 H 3.217519 3.603190 2.390702 2.478698 4.053053 16 H 2.667024 2.709585 3.593534 4.059322 2.451977 6 7 8 9 10 6 H 0.000000 7 H 4.298805 0.000000 8 H 1.834409 3.801069 0.000000 9 C 3.324835 3.254466 2.625347 0.000000 10 H 3.888749 3.702399 2.702422 1.075639 0.000000 11 C 4.028729 2.417280 3.547216 1.388547 2.116689 12 H 4.124632 2.573437 4.102296 2.174767 3.093831 13 C 2.494810 4.102818 2.440993 1.388555 2.116715 14 H 2.579323 4.965697 2.407044 2.151768 2.450267 15 H 4.916432 2.327739 4.170235 2.151751 2.450210 16 H 2.401576 4.224867 3.038424 2.150131 3.079308 11 12 13 14 15 11 C 0.000000 12 H 1.073977 0.000000 13 C 2.455500 2.778047 0.000000 14 H 3.421315 3.841949 1.072224 0.000000 15 H 1.072232 1.808018 3.421313 4.298805 0.000000 16 H 2.735712 2.627340 1.073986 1.834409 3.801069 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260714 1.186881 0.385370 2 1 0 0.385057 1.309111 1.446783 3 6 0 1.402214 0.813043 -0.311254 4 1 0 1.364618 0.594687 -1.362127 5 6 0 -0.998854 1.311611 -0.185609 6 1 0 -1.850213 1.603964 0.396957 7 1 0 2.353299 0.731133 0.177016 8 1 0 -1.156407 1.118161 -1.230214 9 6 0 -0.216916 -1.183844 -0.387259 10 1 0 -0.204162 -1.402180 -1.440428 11 6 0 0.984564 -1.257195 0.304931 12 1 0 1.063161 -1.148675 1.370517 13 6 0 -1.433765 -0.847179 0.190685 14 1 0 -2.334981 -0.804500 -0.388671 15 1 0 1.898750 -1.522312 -0.188686 16 1 0 -1.506863 -0.619296 1.237667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758302 4.1414105 2.5106224 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5435869687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.568334081 A.U. after 13 cycles Convg = 0.4729D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 8.10D-02 1.46D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.53D-03 2.84D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.49D-05 2.57D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.92D-07 1.01D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.47D-09 8.22D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.63D-11 5.91D-07. Inverted reduced A of dimension 229 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17664 -11.17461 -11.16735 -11.16491 -11.15442 Alpha occ. eigenvalues -- -11.15380 -1.09957 -1.02572 -0.95147 -0.87256 Alpha occ. eigenvalues -- -0.76117 -0.75841 -0.65155 -0.63766 -0.61398 Alpha occ. eigenvalues -- -0.58367 -0.54194 -0.51647 -0.50186 -0.50058 Alpha occ. eigenvalues -- -0.48711 -0.28595 -0.27961 Alpha virt. eigenvalues -- 0.13367 0.19576 0.26839 0.27244 0.27699 Alpha virt. eigenvalues -- 0.29655 0.33018 0.33824 0.36927 0.37288 Alpha virt. eigenvalues -- 0.38474 0.38850 0.43035 0.52715 0.55457 Alpha virt. eigenvalues -- 0.57717 0.61330 0.88283 0.89726 0.90305 Alpha virt. eigenvalues -- 0.95121 0.95868 1.00696 1.04850 1.05291 Alpha virt. eigenvalues -- 1.06417 1.09221 1.12544 1.13350 1.17959 Alpha virt. eigenvalues -- 1.22544 1.29531 1.30096 1.32640 1.34881 Alpha virt. eigenvalues -- 1.35606 1.37734 1.41712 1.41930 1.43040 Alpha virt. eigenvalues -- 1.48349 1.55208 1.59484 1.63564 1.72663 Alpha virt. eigenvalues -- 1.81241 1.82991 2.13253 2.19661 2.24806 Alpha virt. eigenvalues -- 2.71802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.348998 0.404317 0.450462 -0.050000 0.476573 -0.046416 2 H 0.404317 0.457148 -0.045005 0.002050 -0.034263 -0.001355 3 C 0.450462 -0.045005 5.363993 0.394810 -0.093761 0.002462 4 H -0.050000 0.002050 0.394810 0.459173 0.001826 0.000007 5 C 0.476573 -0.034263 -0.093761 0.001826 5.341210 0.393360 6 H -0.046416 -0.001355 0.002462 0.000007 0.393360 0.456172 7 H -0.045586 -0.001281 0.391840 -0.020257 0.002312 -0.000045 8 H -0.051956 0.001801 0.001417 0.001464 0.399887 -0.020914 9 C -0.118519 0.000984 -0.066302 -0.002109 -0.057636 0.000656 10 H 0.000890 0.000009 0.000421 0.000641 0.000309 -0.000001 11 C -0.069003 0.000487 0.058156 -0.010904 -0.017441 0.000069 12 H -0.002998 0.000844 -0.008900 0.000542 0.000289 -0.000003 13 C -0.051513 0.000682 -0.014794 0.000485 0.039150 -0.005158 14 H 0.000741 0.000000 0.000060 -0.000002 -0.005186 -0.000550 15 H 0.000723 0.000008 -0.008730 -0.000242 0.000112 0.000000 16 H -0.003004 0.000535 0.000395 0.000009 -0.012054 -0.000651 7 8 9 10 11 12 1 C -0.045586 -0.051956 -0.118519 0.000890 -0.069003 -0.002998 2 H -0.001281 0.001801 0.000984 0.000009 0.000487 0.000844 3 C 0.391840 0.001417 -0.066302 0.000421 0.058156 -0.008900 4 H -0.020257 0.001464 -0.002109 0.000641 -0.010904 0.000542 5 C 0.002312 0.399887 -0.057636 0.000309 -0.017441 0.000289 6 H -0.000045 -0.020914 0.000656 -0.000001 0.000069 -0.000003 7 H 0.449469 0.000011 0.000671 0.000007 -0.007494 -0.000245 8 H 0.000011 0.462676 -0.002865 0.000467 0.000516 0.000007 9 C 0.000671 -0.002865 5.352046 0.405783 0.459018 -0.044974 10 H 0.000007 0.000467 0.405783 0.451950 -0.039198 0.001713 11 C -0.007494 0.000516 0.459018 -0.039198 5.357915 0.396406 12 H -0.000245 0.000007 -0.044974 0.001713 0.396406 0.457965 13 C 0.000062 -0.011791 0.470013 -0.037896 -0.094897 0.001313 14 H 0.000000 -0.000532 -0.046552 -0.001338 0.002380 0.000011 15 H -0.001247 -0.000003 -0.045744 -0.001496 0.390426 -0.023121 16 H -0.000002 0.000796 -0.051315 0.001860 0.001873 0.001301 13 14 15 16 1 C -0.051513 0.000741 0.000723 -0.003004 2 H 0.000682 0.000000 0.000008 0.000535 3 C -0.014794 0.000060 -0.008730 0.000395 4 H 0.000485 -0.000002 -0.000242 0.000009 5 C 0.039150 -0.005186 0.000112 -0.012054 6 H -0.005158 -0.000550 0.000000 -0.000651 7 H 0.000062 0.000000 -0.001247 -0.000002 8 H -0.011791 -0.000532 -0.000003 0.000796 9 C 0.470013 -0.046552 -0.045744 -0.051315 10 H -0.037896 -0.001338 -0.001496 0.001860 11 C -0.094897 0.002380 0.390426 0.001873 12 H 0.001313 0.000011 -0.023121 0.001301 13 C 5.337182 0.393045 0.002453 0.399639 14 H 0.393045 0.456629 -0.000046 -0.020833 15 H 0.002453 -0.000046 0.458822 0.000002 16 H 0.399639 -0.020833 0.000002 0.461786 Mulliken atomic charges: 1 1 C -0.243709 2 H 0.213041 3 C -0.426523 4 H 0.222507 5 C -0.434686 6 H 0.222365 7 H 0.231784 8 H 0.219017 9 C -0.253156 10 H 0.215880 11 C -0.428311 12 H 0.219848 13 C -0.427973 14 H 0.222173 15 H 0.228082 16 H 0.219661 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030668 3 C 0.027769 5 C 0.006696 9 C -0.037276 11 C 0.019619 13 C 0.013861 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.464213 2 H 0.426280 3 C -0.821127 4 H 0.353362 5 C -0.861734 6 H 0.509387 7 H 0.510230 8 H 0.349821 9 C -0.499729 10 H 0.456377 11 C -0.874758 12 H 0.405951 13 C -0.854204 14 H 0.510941 15 H 0.497770 16 H 0.355647 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.037933 2 H 0.000000 3 C 0.042465 4 H 0.000000 5 C -0.002526 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.043352 10 H 0.000000 11 C 0.028963 12 H 0.000000 13 C 0.012384 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 566.8835 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2915 Y= -0.1613 Z= 0.0197 Tot= 0.3338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3367 YY= -47.0381 ZZ= -35.9553 XY= -2.1779 XZ= 0.3697 YZ= 1.2227 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1067 YY= -7.5947 ZZ= 3.4881 XY= -2.1779 XZ= 0.3697 YZ= 1.2227 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.0286 YYY= -0.8923 ZZZ= 0.1590 XYY= 0.3869 XXY= -0.0638 XXZ= 0.0828 XZZ= 0.0734 YZZ= -0.4813 YYZ= 0.1960 XYZ= -0.4806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.4991 YYYY= -394.1759 ZZZZ= -91.9582 XXXY= -8.3372 XXXZ= 3.0453 YYYX= -10.0544 YYYZ= 6.0472 ZZZX= 0.9359 ZZZY= 2.3057 XXYY= -117.0800 XXZZ= -70.0147 YYZZ= -73.1696 XXYZ= 4.2055 YYXZ= -0.0222 ZZXY= -1.3696 N-N= 2.315435869687D+02 E-N=-1.001277504708D+03 KE= 2.311756265270D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.591 -2.615 64.002 -0.639 -3.305 50.192 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002763666 0.020450868 -0.069702528 2 1 -0.005474204 0.001931012 -0.003783866 3 6 -0.017890216 0.005855967 0.041004865 4 1 0.001750028 0.005359614 -0.009938706 5 6 0.022997500 0.003125194 0.033510086 6 1 0.000728388 0.002179981 -0.007494391 7 1 -0.000145549 0.003907753 -0.011319800 8 1 0.000461095 0.007519408 -0.013682943 9 6 -0.011110570 -0.020883578 0.077703412 10 1 0.000459599 0.000878748 -0.001606871 11 6 -0.008382708 -0.010471119 -0.035154869 12 1 -0.004868146 -0.002810578 0.002800578 13 6 0.026187678 -0.000502287 -0.032992955 14 1 0.000333078 -0.002374418 0.007616252 15 1 -0.001527230 -0.007395549 0.010987159 16 1 -0.000755078 -0.006771018 0.012054577 ------------------------------------------------------------------- Cartesian Forces: Max 0.077703412 RMS 0.020347537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017303151 RMS 0.003624967 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02559 0.00292 0.00419 0.00537 0.00793 Eigenvalues --- 0.00807 0.00932 0.00968 0.01088 0.01182 Eigenvalues --- 0.01212 0.01224 0.01239 0.01251 0.01288 Eigenvalues --- 0.01493 0.01671 0.01994 0.02084 0.02722 Eigenvalues --- 0.03294 0.03587 0.03738 0.04712 0.05942 Eigenvalues --- 0.06311 0.06447 0.07734 0.18610 0.22703 Eigenvalues --- 0.24101 0.26503 0.26888 0.28331 0.28847 Eigenvalues --- 0.29537 0.31880 0.31953 0.32764 0.34056 Eigenvalues --- 0.39044 0.39104 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R13 R23 1 0.30154 -0.28608 -0.18335 0.17829 -0.17380 R16 R24 R14 D97 D2 1 0.17370 0.16341 0.15836 0.13988 0.13768 RFO step: Lambda0=5.556324953D-04 Lambda=-3.30609106D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.01460359 RMS(Int)= 0.00045337 Iteration 2 RMS(Cart)= 0.00025135 RMS(Int)= 0.00037670 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00027 0.00000 -0.00009 -0.00009 2.03258 R2 2.62397 -0.01031 0.00000 -0.02074 -0.02048 2.60349 R3 2.62399 -0.01730 0.00000 -0.01581 -0.01518 2.60881 R4 4.79761 0.01405 0.00000 0.13799 0.13763 4.93524 R5 4.81933 0.00420 0.00000 0.06708 0.06716 4.88649 R6 5.02442 0.00108 0.00000 0.02603 0.02653 5.05095 R7 5.01635 -0.00139 0.00000 0.02225 0.02199 5.03833 R8 5.03995 0.00163 0.00000 0.04754 0.04761 5.08755 R9 2.02952 0.00036 0.00000 -0.00032 -0.00060 2.02893 R10 2.02622 -0.00205 0.00000 -0.00111 -0.00111 2.02511 R11 4.86028 0.00176 0.00000 0.05167 0.05196 4.91224 R12 4.15740 -0.00046 0.00000 -0.00293 -0.00267 4.15473 R13 4.92478 -0.00450 0.00000 -0.03417 -0.03436 4.89042 R14 4.51777 0.00497 0.00000 0.05457 0.05437 4.57214 R15 4.86023 0.00332 0.00000 0.04731 0.04773 4.90796 R16 4.76308 -0.00316 0.00000 -0.01296 -0.01326 4.74982 R17 2.02621 -0.00284 0.00000 -0.00115 -0.00115 2.02506 R18 2.02954 -0.00120 0.00000 -0.00311 -0.00301 2.02653 R19 4.95648 0.00074 0.00000 0.03619 0.03576 4.99225 R20 4.22180 0.00088 0.00000 -0.05782 -0.05760 4.16420 R21 4.74483 0.00321 0.00000 -0.00709 -0.00703 4.73780 R22 4.63357 -0.00009 0.00000 -0.01753 -0.01795 4.61562 R23 4.71451 0.00360 0.00000 0.00000 0.00000 4.71451 R24 4.56800 0.00405 0.00000 0.04494 0.04465 4.61265 R25 4.96119 0.00276 0.00000 0.05954 0.05958 5.02077 R26 4.61281 0.00010 0.00000 -0.01555 -0.01584 4.59697 R27 2.03266 -0.00029 0.00000 -0.00009 -0.00009 2.03258 R28 2.62397 -0.01167 0.00000 -0.02182 -0.02167 2.60230 R29 2.62399 -0.01624 0.00000 -0.01531 -0.01457 2.60942 R30 2.02952 0.00135 0.00000 0.00100 0.00075 2.03027 R31 2.02622 -0.00205 0.00000 -0.00116 -0.00116 2.02506 R32 2.02621 -0.00254 0.00000 -0.00065 -0.00069 2.02552 R33 2.02954 -0.00116 0.00000 -0.00279 -0.00267 2.02687 A1 2.01598 0.00211 0.00000 0.01316 0.01324 2.02921 A2 2.09488 0.00021 0.00000 -0.00633 -0.00602 2.08886 A3 2.01326 -0.00014 0.00000 0.01169 0.01173 2.02499 A4 1.67822 0.00292 0.00000 0.02967 0.02954 1.70776 A5 1.26538 0.00278 0.00000 0.03270 0.03271 1.29809 A6 1.80620 0.00085 0.00000 0.01385 0.01392 1.82012 A7 1.40831 0.00112 0.00000 0.01454 0.01486 1.42317 A8 2.16954 -0.00270 0.00000 -0.01061 -0.01229 2.15725 A9 1.85633 -0.00673 0.00000 -0.03426 -0.03449 1.82184 A10 2.12097 -0.00647 0.00000 -0.04302 -0.04314 2.07783 A11 1.90772 -0.00579 0.00000 -0.04746 -0.04753 1.86019 A12 2.10022 -0.00508 0.00000 -0.05052 -0.05082 2.04941 A13 0.86225 -0.00334 0.00000 -0.02174 -0.02170 0.84055 A14 0.85021 -0.00359 0.00000 -0.01819 -0.01816 0.83205 A15 0.98185 -0.00658 0.00000 -0.01916 -0.01924 0.96261 A16 1.10310 -0.00540 0.00000 -0.02256 -0.02248 1.08062 A17 1.10037 -0.00573 0.00000 -0.02120 -0.02142 1.07894 A18 1.03180 -0.00506 0.00000 -0.02415 -0.02421 1.00759 A19 2.11398 0.00345 0.00000 0.00423 0.00358 2.11755 A20 2.11918 -0.00055 0.00000 0.00182 0.00090 2.12008 A21 1.99108 0.00335 0.00000 0.02985 0.03006 2.02114 A22 2.05003 -0.00290 0.00000 -0.00605 -0.00631 2.04372 A23 2.06445 -0.00080 0.00000 -0.00072 -0.00104 2.06340 A24 1.42915 -0.00216 0.00000 -0.00367 -0.00371 1.42544 A25 2.10895 -0.00017 0.00000 0.01421 0.01397 2.12292 A26 1.33258 0.00232 0.00000 0.02742 0.02743 1.36001 A27 1.28471 0.00316 0.00000 0.02607 0.02590 1.31061 A28 0.86679 -0.00178 0.00000 -0.00895 -0.00919 0.85761 A29 0.89417 -0.00367 0.00000 -0.01539 -0.01539 0.87877 A30 0.73567 -0.00003 0.00000 0.00239 0.00214 0.73781 A31 2.11920 -0.00182 0.00000 -0.00284 -0.00464 2.11457 A32 2.11396 0.00384 0.00000 0.00263 0.00119 2.11515 A33 2.02668 0.00242 0.00000 0.03703 0.03708 2.06376 A34 2.05002 -0.00202 0.00000 0.00021 -0.00083 2.04919 A35 2.13874 -0.00149 0.00000 0.02220 0.02203 2.16078 A36 1.42145 0.00256 0.00000 0.02289 0.02309 1.44454 A37 1.30242 0.00118 0.00000 0.02923 0.02926 1.33168 A38 1.25715 -0.00041 0.00000 0.02188 0.02181 1.27896 A39 1.97397 -0.00091 0.00000 0.02232 0.02211 1.99608 A40 0.86397 -0.00473 0.00000 -0.00768 -0.00797 0.85600 A41 0.87259 -0.00243 0.00000 -0.00480 -0.00498 0.86761 A42 0.75687 -0.00166 0.00000 0.00105 0.00083 0.75769 A43 0.86837 -0.00281 0.00000 -0.02079 -0.02070 0.84766 A44 0.85826 -0.00427 0.00000 -0.02108 -0.02093 0.83733 A45 2.07749 -0.00095 0.00000 0.00108 0.00119 2.07867 A46 0.98449 -0.00668 0.00000 -0.02002 -0.02006 0.96442 A47 1.10849 -0.00603 0.00000 -0.02531 -0.02520 1.08328 A48 1.75084 0.00124 0.00000 0.01517 0.01516 1.76600 A49 1.92959 -0.00623 0.00000 -0.05199 -0.05205 1.87754 A50 1.10911 -0.00536 0.00000 -0.02121 -0.02128 1.08783 A51 1.03793 -0.00503 0.00000 -0.02493 -0.02489 1.01305 A52 1.33044 0.00137 0.00000 0.01965 0.01969 1.35013 A53 2.12820 -0.00522 0.00000 -0.05476 -0.05488 2.07332 A54 1.84620 0.00109 0.00000 0.00935 0.00936 1.85556 A55 1.84408 -0.00608 0.00000 -0.02956 -0.02976 1.81432 A56 1.43826 0.00156 0.00000 0.01270 0.01278 1.45104 A57 2.11300 -0.00631 0.00000 -0.04055 -0.04067 2.07233 A58 2.05681 0.00036 0.00000 0.00217 0.00203 2.05884 A59 2.05684 0.00183 0.00000 0.00565 0.00558 2.06242 A60 2.16954 -0.00219 0.00000 -0.00782 -0.00951 2.16002 A61 0.87569 -0.00131 0.00000 -0.00879 -0.00903 0.86666 A62 0.89450 -0.00361 0.00000 -0.01590 -0.01587 0.87863 A63 2.08688 0.00031 0.00000 0.01768 0.01753 2.10441 A64 0.76016 -0.00104 0.00000 -0.00385 -0.00400 0.75617 A65 2.17846 -0.00248 0.00000 -0.01725 -0.01738 2.16108 A66 1.31669 0.00183 0.00000 0.02711 0.02718 1.34388 A67 2.00437 0.00274 0.00000 0.02430 0.02457 2.02894 A68 1.49868 -0.00211 0.00000 -0.00945 -0.00942 1.48926 A69 1.26217 0.00353 0.00000 0.03023 0.03013 1.29230 A70 2.15627 0.00033 0.00000 -0.01337 -0.01364 2.14262 A71 2.11918 -0.00043 0.00000 0.00137 0.00052 2.11970 A72 2.00353 -0.00033 0.00000 0.00792 0.00802 2.01155 A73 0.86011 -0.00469 0.00000 -0.00659 -0.00688 0.85323 A74 0.86744 -0.00269 0.00000 -0.00456 -0.00476 0.86267 A75 2.14796 -0.00177 0.00000 0.01932 0.01922 2.16718 A76 0.76128 -0.00163 0.00000 0.00045 0.00024 0.76152 A77 2.00304 0.00287 0.00000 0.04200 0.04203 2.04507 A78 1.43565 0.00236 0.00000 0.01960 0.01980 1.45545 A79 1.26565 -0.00066 0.00000 0.02121 0.02101 1.28666 A80 1.31701 0.00116 0.00000 0.02584 0.02596 1.34297 A81 1.98707 -0.00105 0.00000 0.02117 0.02084 2.00791 A82 2.11920 -0.00218 0.00000 -0.00480 -0.00661 2.11260 A83 2.11396 0.00485 0.00000 0.00603 0.00459 2.11855 A84 2.05002 -0.00268 0.00000 -0.00124 -0.00232 2.04770 D1 3.06104 0.00228 0.00000 0.03156 0.03137 3.09242 D2 -0.08055 -0.00449 0.00000 -0.03524 -0.03565 -0.11620 D3 1.40093 0.00112 0.00000 0.01482 0.01457 1.41550 D4 0.00000 0.00776 0.00000 0.08621 0.08604 0.08604 D5 3.14159 0.00099 0.00000 0.01940 0.01901 -3.12258 D6 -1.66011 0.00660 0.00000 0.06946 0.06923 -1.59088 D7 1.06846 0.00451 0.00000 0.02989 0.03003 1.09850 D8 -2.07313 -0.00226 0.00000 -0.03692 -0.03699 -2.11012 D9 -0.59165 0.00335 0.00000 0.01314 0.01323 -0.57842 D10 1.40779 0.00288 0.00000 0.02701 0.02725 1.43504 D11 -1.73381 -0.00389 0.00000 -0.03980 -0.03977 -1.77358 D12 -0.25233 0.00172 0.00000 0.01026 0.01045 -0.24188 D13 0.08398 0.00317 0.00000 0.05135 0.05118 0.13515 D14 -3.05762 -0.00323 0.00000 -0.05037 -0.05063 -3.10824 D15 -1.59238 -0.00076 0.00000 -0.00146 -0.00167 -1.59405 D16 3.14159 -0.00248 0.00000 -0.00480 -0.00444 3.13715 D17 0.00000 -0.00888 0.00000 -0.10652 -0.10624 -0.10624 D18 1.46524 -0.00640 0.00000 -0.05761 -0.05729 1.40795 D19 1.99497 0.00278 0.00000 0.05101 0.05120 2.04617 D20 -1.14663 -0.00361 0.00000 -0.05070 -0.05060 -1.19723 D21 0.31861 -0.00114 0.00000 -0.00179 -0.00165 0.31697 D22 1.59054 0.00409 0.00000 0.06233 0.06185 1.65239 D23 -1.55105 -0.00231 0.00000 -0.03939 -0.03996 -1.59100 D24 -0.08581 0.00016 0.00000 0.00952 0.00900 -0.07681 D25 -2.38374 -0.00195 0.00000 -0.01296 -0.01297 -2.39671 D26 2.47745 0.00044 0.00000 -0.00620 -0.00623 2.47122 D27 -2.98168 -0.00142 0.00000 -0.01491 -0.01497 -2.99665 D28 -1.81811 -0.00187 0.00000 -0.00414 -0.00409 -1.82221 D29 3.04308 0.00052 0.00000 0.00262 0.00264 3.04572 D30 -2.41605 -0.00134 0.00000 -0.00609 -0.00610 -2.42215 D31 3.04187 0.00066 0.00000 0.00267 0.00276 3.04462 D32 1.61987 0.00304 0.00000 0.00943 0.00949 1.62936 D33 2.44393 0.00118 0.00000 0.00071 0.00075 2.44468 D34 -2.51924 -0.00083 0.00000 -0.00473 -0.00482 -2.52405 D35 -1.51970 0.00001 0.00000 0.00124 0.00115 -1.51855 D36 -1.96347 0.00027 0.00000 0.00437 0.00432 -1.95915 D37 1.58534 -0.00036 0.00000 0.00530 0.00547 1.59080 D38 2.58487 0.00049 0.00000 0.01127 0.01143 2.59630 D39 2.14110 0.00074 0.00000 0.01440 0.01460 2.15570 D40 1.98150 -0.00014 0.00000 -0.00245 -0.00222 1.97927 D41 2.98103 0.00071 0.00000 0.00353 0.00374 2.98478 D42 2.53726 0.00096 0.00000 0.00665 0.00691 2.54418 D43 2.43217 0.00075 0.00000 0.00011 0.00043 2.43260 D44 -2.85148 0.00159 0.00000 0.00608 0.00640 -2.84508 D45 2.98794 0.00185 0.00000 0.00921 0.00957 2.99750 D46 1.54124 -0.00186 0.00000 -0.01681 -0.01677 1.52446 D47 2.56227 -0.00063 0.00000 -0.01086 -0.01084 2.55142 D48 2.22914 -0.00199 0.00000 -0.02381 -0.02393 2.20521 D49 -2.61028 -0.00218 0.00000 -0.01091 -0.01110 -2.62138 D50 -1.58925 -0.00095 0.00000 -0.00496 -0.00517 -1.59442 D51 -1.92238 -0.00231 0.00000 -0.01791 -0.01825 -1.94063 D52 3.08440 -0.00054 0.00000 0.00539 0.00527 3.08967 D53 -2.17776 0.00069 0.00000 0.01134 0.01120 -2.16656 D54 -2.51089 -0.00066 0.00000 -0.00161 -0.00189 -2.51277 D55 2.62402 -0.00209 0.00000 0.00271 0.00254 2.62656 D56 -2.63813 -0.00087 0.00000 0.00866 0.00846 -2.62967 D57 -2.97126 -0.00222 0.00000 -0.00430 -0.00462 -2.97588 D58 2.53024 0.00113 0.00000 0.01054 0.01084 2.54109 D59 2.98593 0.00212 0.00000 0.01282 0.01325 2.99918 D60 -1.96962 0.00136 0.00000 0.01120 0.01130 -1.95832 D61 2.12973 0.00151 0.00000 0.02097 0.02101 2.15074 D62 2.00941 -0.00149 0.00000 -0.00826 -0.00804 2.00137 D63 2.46509 -0.00049 0.00000 -0.00598 -0.00563 2.45946 D64 -2.49046 -0.00126 0.00000 -0.00760 -0.00758 -2.49804 D65 1.60889 -0.00111 0.00000 0.00217 0.00213 1.61102 D66 2.97918 0.00092 0.00000 0.00589 0.00608 2.98527 D67 -2.84832 0.00192 0.00000 0.00817 0.00849 -2.83982 D68 -1.52069 0.00115 0.00000 0.00655 0.00654 -1.51415 D69 2.57867 0.00130 0.00000 0.01631 0.01625 2.59492 D70 -2.00161 -0.00259 0.00000 -0.02869 -0.02830 -2.02991 D71 -0.90998 -0.00130 0.00000 0.00595 0.00558 -0.90439 D72 -2.51720 -0.00145 0.00000 -0.00471 -0.00491 -2.52211 D73 -2.98293 -0.00247 0.00000 -0.00543 -0.00570 -2.98864 D74 2.15949 -0.00053 0.00000 -0.01203 -0.01217 2.14732 D75 -1.93010 -0.00285 0.00000 -0.02059 -0.02095 -1.95105 D76 3.08513 -0.00115 0.00000 0.00267 0.00259 3.08772 D77 2.61940 -0.00216 0.00000 0.00196 0.00180 2.62120 D78 1.47863 -0.00023 0.00000 -0.00465 -0.00466 1.47397 D79 -2.61096 -0.00255 0.00000 -0.01321 -0.01345 -2.62440 D80 -2.18747 -0.00013 0.00000 0.00993 0.00983 -2.17764 D81 -2.65321 -0.00114 0.00000 0.00922 0.00904 -2.64417 D82 2.48922 0.00079 0.00000 0.00261 0.00257 2.49179 D83 -1.60037 -0.00153 0.00000 -0.00595 -0.00621 -1.60659 D84 1.87397 0.00004 0.00000 0.02320 0.02290 1.89688 D85 1.10872 -0.00003 0.00000 -0.03233 -0.03196 1.07676 D86 -0.59608 0.00350 0.00000 0.01447 0.01465 -0.58142 D87 1.18802 0.00299 0.00000 0.01238 0.01228 1.20030 D88 -2.05723 -0.00224 0.00000 -0.03718 -0.03726 -2.09448 D89 -0.25391 0.00219 0.00000 0.01258 0.01282 -0.24109 D90 1.53018 0.00168 0.00000 0.01049 0.01045 1.54063 D91 -1.71506 -0.00355 0.00000 -0.03907 -0.03909 -1.75416 D92 1.46115 0.00057 0.00000 0.00567 0.00580 1.46695 D93 -3.03794 0.00006 0.00000 0.00358 0.00343 -3.03451 D94 0.00000 -0.00517 0.00000 -0.04598 -0.04611 -0.04611 D95 -1.68044 0.00703 0.00000 0.07338 0.07334 -1.60710 D96 0.10365 0.00652 0.00000 0.07129 0.07097 0.17462 D97 -3.14159 0.00129 0.00000 0.02173 0.02143 -3.12016 D98 0.31914 -0.00142 0.00000 -0.00266 -0.00229 0.31685 D99 1.99811 0.00237 0.00000 0.04792 0.04819 2.04630 D100 -1.14348 -0.00414 0.00000 -0.05464 -0.05447 -1.19796 D101 -0.09610 0.00056 0.00000 0.01257 0.01198 -0.08412 D102 1.58287 0.00436 0.00000 0.06315 0.06246 1.64532 D103 -1.55873 -0.00215 0.00000 -0.03942 -0.04020 -1.59893 D104 -1.67897 0.00044 0.00000 0.01292 0.01307 -1.66590 D105 0.00000 0.00423 0.00000 0.06350 0.06355 0.06355 D106 -3.14159 -0.00228 0.00000 -0.03907 -0.03911 3.10248 D107 1.46263 -0.00602 0.00000 -0.05480 -0.05460 1.40802 D108 3.14159 -0.00222 0.00000 -0.00422 -0.00412 3.13747 D109 0.00000 -0.00874 0.00000 -0.10678 -0.10678 -0.10678 Item Value Threshold Converged? Maximum Force 0.017303 0.000450 NO RMS Force 0.003625 0.000300 NO Maximum Displacement 0.081078 0.001800 NO RMS Displacement 0.014689 0.001200 NO Predicted change in Energy=-1.612744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.288646 -2.466786 0.584028 2 1 0 -8.188368 -1.474015 0.985590 3 6 0 -7.121294 -3.181072 0.425396 4 1 0 -7.130951 -4.195400 0.073552 5 6 0 -9.545933 -3.008411 0.405927 6 1 0 -10.428950 -2.417091 0.543716 7 1 0 -6.162945 -2.730349 0.589221 8 1 0 -9.673185 -4.006905 0.036001 9 6 0 -8.396491 -4.404274 2.331899 10 1 0 -8.360672 -5.422457 1.987050 11 6 0 -7.202373 -3.752922 2.546764 12 1 0 -7.145155 -2.771705 2.980600 13 6 0 -9.632696 -3.802443 2.459667 14 1 0 -10.535722 -4.350555 2.278007 15 1 0 -6.262526 -4.251405 2.418073 16 1 0 -9.730814 -2.801592 2.832602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075594 0.000000 3 C 1.377708 2.089620 0.000000 4 H 2.142184 3.058739 1.073661 0.000000 5 C 1.380524 2.129170 2.430856 2.711375 0.000000 6 H 2.141260 2.470800 3.396801 3.776273 1.071618 7 H 2.141984 2.416159 1.071644 1.830115 3.399341 8 H 2.142253 3.085763 2.710309 2.549489 1.072393 9 C 2.611617 3.231452 2.599443 2.597181 2.641783 10 H 3.272560 4.077108 2.999771 2.584445 3.119681 11 C 2.585821 2.933065 2.198588 2.513497 3.260331 12 H 2.672846 2.598530 2.587899 3.236980 3.528272 13 C 2.666171 3.111360 3.291124 3.479466 2.203602 14 H 3.386370 3.931272 4.056868 4.059084 2.507133 15 H 3.264008 3.670800 2.419474 2.500815 4.046545 16 H 2.692216 2.748282 3.570468 4.039102 2.442480 6 7 8 9 10 6 H 0.000000 7 H 4.277733 0.000000 8 H 1.832065 3.775901 0.000000 9 C 3.358182 3.290544 2.656877 0.000000 10 H 3.923419 3.745847 2.744644 1.075593 0.000000 11 C 4.025848 2.440910 3.531764 1.377079 2.107673 12 H 4.104566 2.585564 4.072753 2.156835 3.080765 13 C 2.494812 4.084987 2.432612 1.380843 2.113258 14 H 2.599510 4.959661 2.426656 2.140583 2.442227 15 H 4.923110 2.380804 4.167330 2.141169 2.441180 16 H 2.423682 4.215154 3.045829 2.144694 3.075903 11 12 13 14 15 11 C 0.000000 12 H 1.074372 0.000000 13 C 2.432387 2.742562 0.000000 14 H 3.397148 3.805568 1.071860 0.000000 15 H 1.071615 1.812453 3.400197 4.276641 0.000000 16 H 2.716569 2.590063 1.072571 1.831594 3.781906 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544735 1.133472 0.369799 2 1 0 0.696052 1.261576 1.426962 3 6 0 1.539125 0.466890 -0.312063 4 1 0 1.451113 0.254695 -1.360861 5 6 0 -0.663259 1.489184 -0.195946 6 1 0 -1.411498 2.004184 0.372629 7 1 0 2.457944 0.192067 0.166127 8 1 0 -0.851019 1.343678 -1.241701 9 6 0 -0.501842 -1.141882 -0.370460 10 1 0 -0.550846 -1.378767 -1.418498 11 6 0 0.656726 -1.449171 0.307509 12 1 0 0.755394 -1.335681 1.371304 13 6 0 -1.571342 -0.479426 0.198794 14 1 0 -2.451844 -0.258940 -0.371281 15 1 0 1.472349 -1.947869 -0.176658 16 1 0 -1.592507 -0.249341 1.246182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4480698 4.0846324 2.5054262 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8080685922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.584447164 A.U. after 14 cycles Convg = 0.7240D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000343809 0.018569919 -0.053314803 2 1 -0.004161382 0.001792908 -0.003745726 3 6 -0.008951879 0.002933936 0.034783975 4 1 0.001285145 0.004771607 -0.008729618 5 6 0.010904080 -0.000645568 0.030860810 6 1 -0.000317354 0.001620438 -0.006832023 7 1 0.000485395 0.003282518 -0.009533744 8 1 0.000043945 0.005940805 -0.012308973 9 6 -0.006751328 -0.019782687 0.059926624 10 1 -0.000102687 0.000447234 -0.000938821 11 6 -0.001867550 -0.005609100 -0.029143487 12 1 -0.003189867 -0.002941312 0.002341708 13 6 0.014031377 0.002418340 -0.030624620 14 1 -0.000577820 -0.001624036 0.006853185 15 1 -0.000554967 -0.005811770 0.009554429 16 1 -0.000618917 -0.005363232 0.010851083 ------------------------------------------------------------------- Cartesian Forces: Max 0.059926624 RMS 0.016093303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010725893 RMS 0.002411407 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02560 0.00293 0.00433 0.00540 0.00793 Eigenvalues --- 0.00809 0.00931 0.00965 0.01094 0.01182 Eigenvalues --- 0.01210 0.01223 0.01244 0.01250 0.01288 Eigenvalues --- 0.01493 0.01669 0.01992 0.02083 0.02676 Eigenvalues --- 0.03290 0.03584 0.03734 0.04714 0.05932 Eigenvalues --- 0.06301 0.06432 0.07712 0.18591 0.22696 Eigenvalues --- 0.24091 0.26496 0.26883 0.28302 0.28830 Eigenvalues --- 0.29545 0.31869 0.31938 0.32752 0.34068 Eigenvalues --- 0.39044 0.39103 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R13 R23 1 0.30314 -0.28713 -0.18382 0.17719 -0.17428 R16 R24 R14 D97 D2 1 0.17406 0.16533 0.16002 0.13937 0.13729 RFO step: Lambda0=1.130164379D-04 Lambda=-2.50581486D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.01423052 RMS(Int)= 0.00050981 Iteration 2 RMS(Cart)= 0.00027849 RMS(Int)= 0.00042437 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00042437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 -0.00013 0.00000 -0.00007 -0.00007 2.03251 R2 2.60349 -0.00469 0.00000 -0.00687 -0.00640 2.59710 R3 2.60881 -0.00823 0.00000 -0.00402 -0.00350 2.60531 R4 4.93524 0.01073 0.00000 0.13424 0.13410 5.06934 R5 4.88649 0.00401 0.00000 0.05785 0.05783 4.94432 R6 5.05095 0.00142 0.00000 0.02599 0.02657 5.07751 R7 5.03833 0.00048 0.00000 0.02364 0.02329 5.06163 R8 5.08755 0.00229 0.00000 0.04970 0.05001 5.13756 R9 2.02893 0.00021 0.00000 -0.00050 -0.00065 2.02828 R10 2.02511 -0.00093 0.00000 0.00010 0.00021 2.02533 R11 4.91224 0.00247 0.00000 0.04533 0.04548 4.95771 R12 4.15473 -0.00100 0.00000 -0.02961 -0.02957 4.12516 R13 4.89042 -0.00362 0.00000 -0.05105 -0.05124 4.83918 R14 4.57214 0.00359 0.00000 0.04358 0.04320 4.61535 R15 4.90796 0.00309 0.00000 0.04754 0.04814 4.95611 R16 4.74982 -0.00234 0.00000 -0.02647 -0.02678 4.72304 R17 2.02506 -0.00127 0.00000 0.00043 0.00050 2.02557 R18 2.02653 -0.00060 0.00000 -0.00143 -0.00133 2.02520 R19 4.99225 0.00184 0.00000 0.03600 0.03556 5.02780 R20 4.16420 -0.00060 0.00000 -0.06019 -0.06024 4.10396 R21 4.73780 0.00176 0.00000 -0.00667 -0.00677 4.73103 R22 4.61562 -0.00038 0.00000 -0.01606 -0.01642 4.59920 R23 4.71451 0.00212 0.00000 0.00009 -0.00003 4.71448 R24 4.61265 0.00284 0.00000 0.03373 0.03325 4.64590 R25 5.02077 0.00319 0.00000 0.06280 0.06307 5.08384 R26 4.59697 -0.00018 0.00000 -0.01328 -0.01358 4.58339 R27 2.03258 -0.00013 0.00000 -0.00009 -0.00009 2.03248 R28 2.60230 -0.00528 0.00000 -0.00685 -0.00651 2.59579 R29 2.60942 -0.00776 0.00000 -0.00422 -0.00358 2.60584 R30 2.03027 0.00068 0.00000 0.00016 -0.00002 2.03025 R31 2.02506 -0.00094 0.00000 0.00022 0.00033 2.02539 R32 2.02552 -0.00111 0.00000 0.00061 0.00066 2.02619 R33 2.02687 -0.00058 0.00000 -0.00135 -0.00125 2.02561 A1 2.02921 0.00129 0.00000 0.01059 0.01074 2.03996 A2 2.08886 -0.00006 0.00000 -0.00518 -0.00481 2.08405 A3 2.02499 0.00039 0.00000 0.01649 0.01642 2.04141 A4 1.70776 0.00226 0.00000 0.03207 0.03197 1.73974 A5 1.29809 0.00230 0.00000 0.03519 0.03520 1.33329 A6 1.82012 0.00090 0.00000 0.01778 0.01779 1.83791 A7 1.42317 0.00108 0.00000 0.01854 0.01885 1.44202 A8 2.15725 -0.00174 0.00000 -0.01175 -0.01355 2.14370 A9 1.82184 -0.00432 0.00000 -0.03562 -0.03581 1.78603 A10 2.07783 -0.00447 0.00000 -0.04622 -0.04638 2.03145 A11 1.86019 -0.00395 0.00000 -0.04360 -0.04368 1.81651 A12 2.04941 -0.00378 0.00000 -0.04703 -0.04733 2.00207 A13 0.84055 -0.00208 0.00000 -0.01841 -0.01848 0.82207 A14 0.83205 -0.00219 0.00000 -0.01692 -0.01699 0.81506 A15 0.96261 -0.00347 0.00000 -0.01337 -0.01355 0.94906 A16 1.08062 -0.00299 0.00000 -0.01802 -0.01807 1.06255 A17 1.07894 -0.00321 0.00000 -0.01611 -0.01640 1.06254 A18 1.00759 -0.00294 0.00000 -0.01992 -0.02009 0.98751 A19 2.11755 0.00146 0.00000 -0.00159 -0.00264 2.11492 A20 2.12008 -0.00027 0.00000 0.00047 -0.00104 2.11904 A21 2.02114 0.00272 0.00000 0.03491 0.03503 2.05617 A22 2.04372 -0.00150 0.00000 -0.00364 -0.00419 2.03953 A23 2.06340 -0.00028 0.00000 0.00625 0.00607 2.06947 A24 1.42544 -0.00101 0.00000 0.00198 0.00206 1.42750 A25 2.12292 0.00066 0.00000 0.02545 0.02519 2.14811 A26 1.36001 0.00207 0.00000 0.03252 0.03257 1.39258 A27 1.31061 0.00235 0.00000 0.03258 0.03252 1.34313 A28 0.85761 -0.00097 0.00000 -0.00430 -0.00461 0.85300 A29 0.87877 -0.00194 0.00000 -0.01044 -0.01060 0.86817 A30 0.73781 0.00013 0.00000 0.00392 0.00366 0.74147 A31 2.11457 -0.00109 0.00000 -0.00456 -0.00641 2.10816 A32 2.11515 0.00165 0.00000 -0.00238 -0.00397 2.11119 A33 2.06376 0.00220 0.00000 0.03672 0.03674 2.10050 A34 2.04919 -0.00104 0.00000 -0.00191 -0.00309 2.04609 A35 2.16078 -0.00017 0.00000 0.02517 0.02503 2.18580 A36 1.44454 0.00178 0.00000 0.02280 0.02308 1.46762 A37 1.33168 0.00137 0.00000 0.03191 0.03201 1.36369 A38 1.27896 0.00031 0.00000 0.02525 0.02529 1.30426 A39 1.99608 0.00002 0.00000 0.02501 0.02489 2.02097 A40 0.85600 -0.00247 0.00000 -0.00549 -0.00580 0.85020 A41 0.86761 -0.00134 0.00000 -0.00419 -0.00443 0.86318 A42 0.75769 -0.00080 0.00000 0.00118 0.00095 0.75865 A43 0.84766 -0.00182 0.00000 -0.01864 -0.01867 0.82900 A44 0.83733 -0.00255 0.00000 -0.01898 -0.01896 0.81837 A45 2.07867 -0.00031 0.00000 0.00574 0.00573 2.08440 A46 0.96442 -0.00354 0.00000 -0.01405 -0.01420 0.95022 A47 1.08328 -0.00336 0.00000 -0.01984 -0.01986 1.06342 A48 1.76600 0.00107 0.00000 0.01882 0.01880 1.78480 A49 1.87754 -0.00430 0.00000 -0.04794 -0.04801 1.82953 A50 1.08783 -0.00301 0.00000 -0.01734 -0.01751 1.07032 A51 1.01305 -0.00293 0.00000 -0.02143 -0.02151 0.99154 A52 1.35013 0.00126 0.00000 0.02307 0.02309 1.37322 A53 2.07332 -0.00395 0.00000 -0.05214 -0.05231 2.02101 A54 1.85556 0.00084 0.00000 0.01194 0.01193 1.86748 A55 1.81432 -0.00387 0.00000 -0.03167 -0.03185 1.78247 A56 1.45104 0.00117 0.00000 0.01506 0.01517 1.46621 A57 2.07233 -0.00432 0.00000 -0.04379 -0.04395 2.02838 A58 2.05884 0.00012 0.00000 0.00198 0.00188 2.06072 A59 2.06242 0.00101 0.00000 0.00411 0.00413 2.06655 A60 2.16002 -0.00142 0.00000 -0.00992 -0.01178 2.14824 A61 0.86666 -0.00076 0.00000 -0.00547 -0.00579 0.86087 A62 0.87863 -0.00193 0.00000 -0.01069 -0.01081 0.86782 A63 2.10441 0.00100 0.00000 0.02910 0.02895 2.13336 A64 0.75617 -0.00051 0.00000 -0.00111 -0.00128 0.75488 A65 2.16108 -0.00151 0.00000 -0.01139 -0.01146 2.14962 A66 1.34388 0.00185 0.00000 0.03386 0.03402 1.37790 A67 2.02894 0.00225 0.00000 0.03012 0.03032 2.05926 A68 1.48926 -0.00116 0.00000 -0.00677 -0.00666 1.48260 A69 1.29230 0.00267 0.00000 0.03688 0.03689 1.32919 A70 2.14262 -0.00049 0.00000 -0.01379 -0.01426 2.12836 A71 2.11970 -0.00022 0.00000 -0.00071 -0.00215 2.11755 A72 2.01155 0.00017 0.00000 0.00603 0.00595 2.01750 A73 0.85323 -0.00241 0.00000 -0.00446 -0.00476 0.84847 A74 0.86267 -0.00144 0.00000 -0.00348 -0.00373 0.85894 A75 2.16718 -0.00035 0.00000 0.02268 0.02258 2.18976 A76 0.76152 -0.00081 0.00000 0.00038 0.00016 0.76167 A77 2.04507 0.00258 0.00000 0.04142 0.04143 2.08650 A78 1.45545 0.00160 0.00000 0.01965 0.01992 1.47537 A79 1.28666 0.00014 0.00000 0.02445 0.02441 1.31107 A80 1.34297 0.00128 0.00000 0.02843 0.02859 1.37156 A81 2.00791 -0.00012 0.00000 0.02342 0.02324 2.03115 A82 2.11260 -0.00133 0.00000 -0.00587 -0.00774 2.10486 A83 2.11855 0.00223 0.00000 -0.00081 -0.00241 2.11614 A84 2.04770 -0.00139 0.00000 -0.00226 -0.00344 2.04426 D1 3.09242 0.00217 0.00000 0.04150 0.04122 3.13364 D2 -0.11620 -0.00358 0.00000 -0.04533 -0.04567 -0.16187 D3 1.41550 0.00087 0.00000 0.01665 0.01655 1.43204 D4 0.08604 0.00644 0.00000 0.09601 0.09558 0.18161 D5 -3.12258 0.00069 0.00000 0.00919 0.00869 -3.11389 D6 -1.59088 0.00514 0.00000 0.07117 0.07090 -1.51998 D7 1.09850 0.00326 0.00000 0.03780 0.03780 1.13630 D8 -2.11012 -0.00250 0.00000 -0.04903 -0.04909 -2.15921 D9 -0.57842 0.00196 0.00000 0.01295 0.01313 -0.56530 D10 1.43504 0.00245 0.00000 0.03678 0.03685 1.47189 D11 -1.77358 -0.00330 0.00000 -0.05004 -0.05004 -1.82362 D12 -0.24188 0.00115 0.00000 0.01193 0.01218 -0.22971 D13 0.13515 0.00271 0.00000 0.04805 0.04787 0.18302 D14 -3.10824 -0.00300 0.00000 -0.05714 -0.05719 3.11775 D15 -1.59405 -0.00050 0.00000 -0.00505 -0.00524 -1.59929 D16 3.13715 -0.00161 0.00000 -0.00711 -0.00669 3.13047 D17 -0.10624 -0.00732 0.00000 -0.11229 -0.11175 -0.21799 D18 1.40795 -0.00482 0.00000 -0.06021 -0.05980 1.34815 D19 2.04617 0.00273 0.00000 0.05488 0.05492 2.10109 D20 -1.19723 -0.00298 0.00000 -0.05030 -0.05014 -1.24737 D21 0.31697 -0.00048 0.00000 0.00178 0.00181 0.31878 D22 1.65239 0.00351 0.00000 0.06399 0.06348 1.71587 D23 -1.59100 -0.00220 0.00000 -0.04119 -0.04158 -1.63258 D24 -0.07681 0.00030 0.00000 0.01089 0.01037 -0.06644 D25 -2.39671 -0.00119 0.00000 -0.01008 -0.01013 -2.40684 D26 2.47122 0.00000 0.00000 -0.00574 -0.00580 2.46541 D27 -2.99665 -0.00111 0.00000 -0.01485 -0.01497 -3.01162 D28 -1.82221 -0.00077 0.00000 0.00147 0.00151 -1.82070 D29 3.04572 0.00042 0.00000 0.00580 0.00584 3.05155 D30 -2.42215 -0.00069 0.00000 -0.00330 -0.00333 -2.42547 D31 3.04462 0.00049 0.00000 0.00508 0.00515 3.04977 D32 1.62936 0.00168 0.00000 0.00941 0.00947 1.63884 D33 2.44468 0.00057 0.00000 0.00031 0.00031 2.44499 D34 -2.52405 -0.00052 0.00000 -0.00206 -0.00205 -2.52610 D35 -1.51855 0.00004 0.00000 0.00397 0.00399 -1.51456 D36 -1.95915 0.00023 0.00000 0.00518 0.00529 -1.95386 D37 1.59080 -0.00003 0.00000 0.00522 0.00555 1.59636 D38 2.59630 0.00053 0.00000 0.01125 0.01159 2.60790 D39 2.15570 0.00072 0.00000 0.01246 0.01289 2.16860 D40 1.97927 -0.00010 0.00000 -0.00193 -0.00168 1.97759 D41 2.98478 0.00046 0.00000 0.00409 0.00436 2.98914 D42 2.54418 0.00065 0.00000 0.00531 0.00566 2.54983 D43 2.43260 0.00035 0.00000 0.00001 0.00032 2.43292 D44 -2.84508 0.00092 0.00000 0.00604 0.00636 -2.83872 D45 2.99750 0.00111 0.00000 0.00725 0.00765 3.00516 D46 1.52446 -0.00137 0.00000 -0.01687 -0.01688 1.50758 D47 2.55142 -0.00064 0.00000 -0.01248 -0.01251 2.53891 D48 2.20521 -0.00174 0.00000 -0.02720 -0.02734 2.17787 D49 -2.62138 -0.00150 0.00000 -0.01315 -0.01340 -2.63478 D50 -1.59442 -0.00076 0.00000 -0.00876 -0.00903 -1.60345 D51 -1.94063 -0.00187 0.00000 -0.02348 -0.02386 -1.96449 D52 3.08967 -0.00007 0.00000 0.00722 0.00708 3.09675 D53 -2.16656 0.00066 0.00000 0.01161 0.01145 -2.15511 D54 -2.51277 -0.00045 0.00000 -0.00311 -0.00337 -2.51615 D55 2.62656 -0.00090 0.00000 0.00567 0.00547 2.63203 D56 -2.62967 -0.00017 0.00000 0.01006 0.00985 -2.61982 D57 -2.97588 -0.00127 0.00000 -0.00466 -0.00498 -2.98086 D58 2.54109 0.00088 0.00000 0.00974 0.01012 2.55121 D59 2.99918 0.00138 0.00000 0.01111 0.01157 3.01075 D60 -1.95832 0.00100 0.00000 0.01100 0.01117 -1.94715 D61 2.15074 0.00125 0.00000 0.01847 0.01880 2.16954 D62 2.00137 -0.00089 0.00000 -0.00600 -0.00574 1.99563 D63 2.45946 -0.00038 0.00000 -0.00462 -0.00429 2.45518 D64 -2.49804 -0.00077 0.00000 -0.00473 -0.00468 -2.50272 D65 1.61102 -0.00051 0.00000 0.00273 0.00295 1.61397 D66 2.98527 0.00064 0.00000 0.00634 0.00655 2.99181 D67 -2.83982 0.00114 0.00000 0.00771 0.00800 -2.83183 D68 -1.51415 0.00076 0.00000 0.00760 0.00760 -1.50654 D69 2.59492 0.00102 0.00000 0.01506 0.01523 2.61015 D70 -2.02991 -0.00207 0.00000 -0.02536 -0.02499 -2.05490 D71 -0.90439 -0.00033 0.00000 0.01178 0.01136 -0.89304 D72 -2.52211 -0.00088 0.00000 -0.00467 -0.00486 -2.52697 D73 -2.98864 -0.00140 0.00000 -0.00532 -0.00559 -2.99423 D74 2.14732 -0.00071 0.00000 -0.01626 -0.01639 2.13093 D75 -1.95105 -0.00221 0.00000 -0.02476 -0.02514 -1.97619 D76 3.08772 -0.00042 0.00000 0.00555 0.00545 3.09317 D77 2.62120 -0.00094 0.00000 0.00490 0.00472 2.62591 D78 1.47397 -0.00025 0.00000 -0.00604 -0.00608 1.46789 D79 -2.62440 -0.00175 0.00000 -0.01454 -0.01483 -2.63924 D80 -2.17764 0.00026 0.00000 0.01181 0.01170 -2.16594 D81 -2.64417 -0.00026 0.00000 0.01116 0.01097 -2.63320 D82 2.49179 0.00043 0.00000 0.00022 0.00017 2.49196 D83 -1.60659 -0.00107 0.00000 -0.00828 -0.00858 -1.61517 D84 1.89688 0.00068 0.00000 0.02488 0.02457 1.92145 D85 1.07676 -0.00084 0.00000 -0.03366 -0.03331 1.04345 D86 -0.58142 0.00209 0.00000 0.01357 0.01386 -0.56757 D87 1.20030 0.00193 0.00000 0.01857 0.01841 1.21871 D88 -2.09448 -0.00250 0.00000 -0.05011 -0.05013 -2.14462 D89 -0.24109 0.00145 0.00000 0.01278 0.01310 -0.22800 D90 1.54063 0.00130 0.00000 0.01777 0.01766 1.55828 D91 -1.75416 -0.00313 0.00000 -0.05090 -0.05089 -1.80505 D92 1.46695 0.00040 0.00000 0.00673 0.00695 1.47390 D93 -3.03451 0.00025 0.00000 0.01172 0.01151 -3.02300 D94 -0.04611 -0.00418 0.00000 -0.05696 -0.05703 -0.10315 D95 -1.60710 0.00550 0.00000 0.07460 0.07449 -1.53261 D96 0.17462 0.00535 0.00000 0.07959 0.07905 0.25367 D97 -3.12016 0.00092 0.00000 0.01092 0.01050 -3.10966 D98 0.31685 -0.00058 0.00000 0.00165 0.00183 0.31868 D99 2.04630 0.00249 0.00000 0.05261 0.05271 2.09901 D100 -1.19796 -0.00334 0.00000 -0.05304 -0.05279 -1.25075 D101 -0.08412 0.00059 0.00000 0.01313 0.01257 -0.07156 D102 1.64532 0.00366 0.00000 0.06410 0.06345 1.70877 D103 -1.59893 -0.00216 0.00000 -0.04155 -0.04206 -1.64099 D104 -1.66590 0.00057 0.00000 0.00994 0.01002 -1.65588 D105 0.06355 0.00365 0.00000 0.06091 0.06090 0.12444 D106 3.10248 -0.00218 0.00000 -0.04474 -0.04461 3.05787 D107 1.40802 -0.00457 0.00000 -0.05814 -0.05781 1.35021 D108 3.13747 -0.00150 0.00000 -0.00718 -0.00693 3.13053 D109 -0.10678 -0.00732 0.00000 -0.11283 -0.11244 -0.21922 Item Value Threshold Converged? Maximum Force 0.010726 0.000450 NO RMS Force 0.002411 0.000300 NO Maximum Displacement 0.083064 0.001800 NO RMS Displacement 0.014300 0.001200 NO Predicted change in Energy=-1.285492D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.288841 -2.443309 0.559249 2 1 0 -8.199134 -1.442031 0.941634 3 6 0 -7.128027 -3.169334 0.440228 4 1 0 -7.138642 -4.177891 0.073200 5 6 0 -9.539859 -3.006604 0.423646 6 1 0 -10.424448 -2.411230 0.533044 7 1 0 -6.167584 -2.713155 0.574804 8 1 0 -9.659594 -3.994170 0.025025 9 6 0 -8.396996 -4.428159 2.360611 10 1 0 -8.365178 -5.449286 2.024331 11 6 0 -7.205188 -3.768585 2.537885 12 1 0 -7.157794 -2.787042 2.972138 13 6 0 -9.623070 -3.802436 2.442584 14 1 0 -10.529026 -4.354452 2.287146 15 1 0 -6.266862 -4.277069 2.439308 16 1 0 -9.716474 -2.812627 2.843258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075557 0.000000 3 C 1.374324 2.093384 0.000000 4 H 2.137283 3.060025 1.073317 0.000000 5 C 1.378672 2.124557 2.417372 2.694544 0.000000 6 H 2.136010 2.461364 3.383745 3.758866 1.071885 7 H 2.138408 2.424359 1.071756 1.827570 3.388391 8 H 2.137647 3.080021 2.694732 2.528097 1.071692 9 C 2.682579 3.312039 2.623508 2.622658 2.660599 10 H 3.344875 4.154262 3.039426 2.632061 3.147818 11 C 2.616421 2.991454 2.182939 2.499326 3.240572 12 H 2.686904 2.648847 2.560782 3.215380 3.495319 13 C 2.678497 3.138783 3.261210 3.453597 2.171724 14 H 3.414166 3.964970 4.047519 4.053077 2.503553 15 H 3.314468 3.743547 2.442336 2.523549 4.048393 16 H 2.718682 2.792316 3.549909 4.022733 2.433792 6 7 8 9 10 6 H 0.000000 7 H 4.267762 0.000000 8 H 1.829969 3.759973 0.000000 9 C 3.393901 3.331760 2.690253 0.000000 10 H 3.961605 3.796967 2.791075 1.075544 0.000000 11 C 4.028081 2.458504 3.519867 1.373634 2.105723 12 H 4.094075 2.594838 4.049894 2.145426 3.073053 13 C 2.494795 4.076214 2.425426 1.378951 2.114081 14 H 2.619908 4.964690 2.450083 2.134568 2.439256 15 H 4.939709 2.435582 4.173659 2.136936 2.439104 16 H 2.449375 4.213122 3.056423 2.141007 3.073859 11 12 13 14 15 11 C 0.000000 12 H 1.074360 0.000000 13 C 2.419996 2.718279 0.000000 14 H 3.384377 3.780370 1.072212 0.000000 15 H 1.071788 1.815998 3.389605 4.265581 0.000000 16 H 2.704378 2.562052 1.071907 1.829406 3.769295 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 1.252133 0.343733 0.353542 2 1 0 1.481992 0.336124 1.404223 3 6 0 1.347625 -0.854823 -0.312124 4 1 0 1.126863 -0.927547 -1.359972 5 6 0 0.678163 1.465563 -0.205736 6 1 0 0.611766 2.381483 0.347092 7 1 0 1.775893 -1.719879 0.153627 8 1 0 0.458739 1.508356 -1.253851 9 6 0 -1.232282 -0.380297 -0.353351 10 1 0 -1.470593 -0.503580 -1.394890 11 6 0 -0.661663 -1.439820 0.308974 12 1 0 -0.496801 -1.424455 1.370498 13 6 0 -1.369664 0.872055 0.207229 14 1 0 -1.812530 1.673890 -0.350057 15 1 0 -0.542820 -2.394096 -0.164274 16 1 0 -1.218378 1.031236 1.256400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4959678 4.0380197 2.4949397 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7446917135 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.597246060 A.U. after 14 cycles Convg = 0.6084D-08 -V/T = 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001705190 0.014016460 -0.039327328 2 1 -0.003052574 0.001546777 -0.003580766 3 6 -0.004580249 0.002228612 0.028768172 4 1 0.001200528 0.004048031 -0.007206061 5 6 0.004932474 -0.002019448 0.026925217 6 1 -0.000760003 0.000840403 -0.005803891 7 1 0.000609503 0.002471638 -0.007749709 8 1 -0.000366480 0.004722528 -0.010346972 9 6 -0.003754635 -0.015504421 0.044629548 10 1 -0.000420865 0.000143294 -0.000270665 11 6 0.000379367 -0.003706934 -0.023929424 12 1 -0.001736256 -0.002704744 0.001818945 13 6 0.007670617 0.003067023 -0.026809041 14 1 -0.000958393 -0.000718483 0.005800427 15 1 -0.000166715 -0.004190596 0.007959639 16 1 -0.000701510 -0.004240138 0.009121907 ------------------------------------------------------------------- Cartesian Forces: Max 0.044629548 RMS 0.012524638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007806312 RMS 0.001711058 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02562 0.00295 0.00481 0.00555 0.00792 Eigenvalues --- 0.00810 0.00930 0.00967 0.01103 0.01180 Eigenvalues --- 0.01207 0.01222 0.01248 0.01256 0.01298 Eigenvalues --- 0.01490 0.01662 0.01987 0.02079 0.02629 Eigenvalues --- 0.03277 0.03575 0.03721 0.04721 0.05904 Eigenvalues --- 0.06266 0.06389 0.07650 0.18542 0.22675 Eigenvalues --- 0.24061 0.26476 0.26867 0.28205 0.28783 Eigenvalues --- 0.29501 0.31828 0.31895 0.32705 0.34039 Eigenvalues --- 0.39043 0.39101 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R23 R13 1 0.30332 -0.29100 -0.18479 -0.17502 0.17463 R16 R24 R14 D97 D5 1 0.17333 0.16738 0.16212 0.13837 0.13605 RFO step: Lambda0=9.723532925D-07 Lambda=-1.85523717D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.01407987 RMS(Int)= 0.00055870 Iteration 2 RMS(Cart)= 0.00029846 RMS(Int)= 0.00045808 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00045808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 -0.00009 0.00000 -0.00002 -0.00002 2.03249 R2 2.59710 -0.00206 0.00000 0.00175 0.00238 2.59947 R3 2.60531 -0.00347 0.00000 0.00118 0.00157 2.60688 R4 5.06934 0.00781 0.00000 0.12488 0.12478 5.19412 R5 4.94432 0.00316 0.00000 0.04623 0.04609 4.99041 R6 5.07751 0.00136 0.00000 0.02493 0.02550 5.10302 R7 5.06163 0.00098 0.00000 0.02169 0.02131 5.08293 R8 5.13756 0.00232 0.00000 0.05038 0.05083 5.18840 R9 2.02828 0.00017 0.00000 -0.00004 -0.00010 2.02818 R10 2.02533 -0.00040 0.00000 0.00097 0.00119 2.02651 R11 4.95771 0.00222 0.00000 0.03684 0.03681 4.99452 R12 4.12516 -0.00126 0.00000 -0.05281 -0.05291 4.07225 R13 4.83918 -0.00293 0.00000 -0.06654 -0.06673 4.77245 R14 4.61535 0.00251 0.00000 0.03238 0.03191 4.64726 R15 4.95611 0.00262 0.00000 0.04842 0.04910 5.00520 R16 4.72304 -0.00178 0.00000 -0.03903 -0.03930 4.68374 R17 2.02557 -0.00045 0.00000 0.00146 0.00157 2.02714 R18 2.02520 -0.00024 0.00000 -0.00011 -0.00002 2.02518 R19 5.02780 0.00183 0.00000 0.03271 0.03229 5.06010 R20 4.10396 -0.00140 0.00000 -0.06009 -0.06023 4.04373 R21 4.73103 0.00080 0.00000 -0.00682 -0.00701 4.72402 R22 4.59920 -0.00050 0.00000 -0.01429 -0.01453 4.58467 R23 4.71448 0.00109 0.00000 -0.00107 -0.00125 4.71323 R24 4.64590 0.00194 0.00000 0.02299 0.02243 4.66833 R25 5.08384 0.00302 0.00000 0.06408 0.06448 5.14832 R26 4.58339 -0.00033 0.00000 -0.01106 -0.01131 4.57208 R27 2.03248 -0.00006 0.00000 -0.00003 -0.00003 2.03245 R28 2.59579 -0.00226 0.00000 0.00223 0.00271 2.59850 R29 2.60584 -0.00329 0.00000 0.00082 0.00136 2.60720 R30 2.03025 0.00036 0.00000 0.00003 -0.00010 2.03015 R31 2.02539 -0.00041 0.00000 0.00117 0.00141 2.02680 R32 2.02619 -0.00038 0.00000 0.00148 0.00159 2.02777 R33 2.02561 -0.00023 0.00000 -0.00017 -0.00010 2.02551 A1 2.03996 0.00076 0.00000 0.00793 0.00816 2.04812 A2 2.08405 -0.00016 0.00000 -0.00457 -0.00416 2.07989 A3 2.04141 0.00055 0.00000 0.01977 0.01962 2.06103 A4 1.73974 0.00174 0.00000 0.03410 0.03400 1.77374 A5 1.33329 0.00183 0.00000 0.03693 0.03690 1.37019 A6 1.83791 0.00082 0.00000 0.02050 0.02045 1.85835 A7 1.44202 0.00095 0.00000 0.02149 0.02178 1.46380 A8 2.14370 -0.00111 0.00000 -0.01181 -0.01361 2.13009 A9 1.78603 -0.00273 0.00000 -0.03557 -0.03572 1.75030 A10 2.03145 -0.00305 0.00000 -0.04740 -0.04755 1.98390 A11 1.81651 -0.00269 0.00000 -0.03907 -0.03915 1.77736 A12 2.00207 -0.00274 0.00000 -0.04226 -0.04255 1.95952 A13 0.82207 -0.00132 0.00000 -0.01564 -0.01575 0.80632 A14 0.81506 -0.00134 0.00000 -0.01590 -0.01602 0.79904 A15 0.94906 -0.00177 0.00000 -0.00933 -0.00956 0.93951 A16 1.06255 -0.00164 0.00000 -0.01422 -0.01435 1.04820 A17 1.06254 -0.00175 0.00000 -0.01196 -0.01228 1.05026 A18 0.98751 -0.00169 0.00000 -0.01584 -0.01606 0.97145 A19 2.11492 0.00043 0.00000 -0.00633 -0.00769 2.10722 A20 2.11904 -0.00017 0.00000 -0.00189 -0.00391 2.11513 A21 2.05617 0.00210 0.00000 0.03835 0.03834 2.09451 A22 2.03953 -0.00085 0.00000 -0.00464 -0.00557 2.03396 A23 2.06947 0.00002 0.00000 0.01201 0.01198 2.08145 A24 1.42750 -0.00039 0.00000 0.00560 0.00583 1.43332 A25 2.14811 0.00095 0.00000 0.03408 0.03387 2.18197 A26 1.39258 0.00173 0.00000 0.03582 0.03593 1.42850 A27 1.34313 0.00180 0.00000 0.03824 0.03828 1.38141 A28 0.85300 -0.00052 0.00000 -0.00074 -0.00108 0.85192 A29 0.86817 -0.00105 0.00000 -0.00696 -0.00723 0.86095 A30 0.74147 0.00014 0.00000 0.00482 0.00454 0.74601 A31 2.10816 -0.00063 0.00000 -0.00542 -0.00715 2.10101 A32 2.11119 0.00047 0.00000 -0.00607 -0.00767 2.10351 A33 2.10050 0.00183 0.00000 0.03517 0.03517 2.13567 A34 2.04609 -0.00066 0.00000 -0.00632 -0.00752 2.03857 A35 2.18580 0.00045 0.00000 0.02531 0.02516 2.21097 A36 1.46762 0.00123 0.00000 0.02101 0.02131 1.48892 A37 1.36369 0.00132 0.00000 0.03222 0.03234 1.39603 A38 1.30426 0.00066 0.00000 0.02696 0.02707 1.33133 A39 2.02097 0.00049 0.00000 0.02598 0.02591 2.04689 A40 0.85020 -0.00120 0.00000 -0.00404 -0.00434 0.84587 A41 0.86318 -0.00071 0.00000 -0.00411 -0.00438 0.85880 A42 0.75865 -0.00036 0.00000 0.00056 0.00033 0.75898 A43 0.82900 -0.00121 0.00000 -0.01681 -0.01689 0.81211 A44 0.81837 -0.00152 0.00000 -0.01735 -0.01740 0.80096 A45 2.08440 -0.00001 0.00000 0.00925 0.00914 2.09355 A46 0.95022 -0.00182 0.00000 -0.00989 -0.01009 0.94014 A47 1.06342 -0.00184 0.00000 -0.01530 -0.01540 1.04801 A48 1.78480 0.00092 0.00000 0.02207 0.02201 1.80681 A49 1.82953 -0.00295 0.00000 -0.04315 -0.04323 1.78629 A50 1.07032 -0.00167 0.00000 -0.01413 -0.01437 1.05595 A51 0.99154 -0.00170 0.00000 -0.01783 -0.01799 0.97355 A52 1.37322 0.00108 0.00000 0.02590 0.02589 1.39911 A53 2.02101 -0.00291 0.00000 -0.04796 -0.04818 1.97283 A54 1.86748 0.00064 0.00000 0.01401 0.01394 1.88142 A55 1.78247 -0.00244 0.00000 -0.03262 -0.03277 1.74970 A56 1.46621 0.00087 0.00000 0.01701 0.01711 1.48332 A57 2.02838 -0.00293 0.00000 -0.04534 -0.04549 1.98288 A58 2.06072 0.00001 0.00000 0.00113 0.00110 2.06182 A59 2.06655 0.00049 0.00000 0.00245 0.00255 2.06911 A60 2.14824 -0.00094 0.00000 -0.01103 -0.01290 2.13534 A61 0.86087 -0.00046 0.00000 -0.00282 -0.00319 0.85768 A62 0.86782 -0.00106 0.00000 -0.00695 -0.00720 0.86062 A63 2.13336 0.00118 0.00000 0.03773 0.03761 2.17097 A64 0.75488 -0.00025 0.00000 0.00068 0.00045 0.75533 A65 2.14962 -0.00092 0.00000 -0.00693 -0.00695 2.14267 A66 1.37790 0.00167 0.00000 0.03832 0.03859 1.41648 A67 2.05926 0.00178 0.00000 0.03467 0.03475 2.09401 A68 1.48260 -0.00066 0.00000 -0.00577 -0.00558 1.47702 A69 1.32919 0.00205 0.00000 0.04236 0.04248 1.37167 A70 2.12836 -0.00067 0.00000 -0.01369 -0.01433 2.11403 A71 2.11755 -0.00016 0.00000 -0.00339 -0.00535 2.11220 A72 2.01750 0.00017 0.00000 0.00205 0.00168 2.01918 A73 0.84847 -0.00114 0.00000 -0.00313 -0.00343 0.84504 A74 0.85894 -0.00074 0.00000 -0.00309 -0.00337 0.85557 A75 2.18976 0.00033 0.00000 0.02348 0.02335 2.21311 A76 0.76167 -0.00037 0.00000 -0.00031 -0.00054 0.76114 A77 2.08650 0.00211 0.00000 0.03956 0.03957 2.12607 A78 1.47537 0.00109 0.00000 0.01832 0.01859 1.49397 A79 1.31107 0.00055 0.00000 0.02602 0.02608 1.33715 A80 1.37156 0.00122 0.00000 0.02912 0.02927 1.40083 A81 2.03115 0.00038 0.00000 0.02410 0.02401 2.05516 A82 2.10486 -0.00077 0.00000 -0.00605 -0.00782 2.09704 A83 2.11614 0.00075 0.00000 -0.00598 -0.00758 2.10855 A84 2.04426 -0.00082 0.00000 -0.00594 -0.00712 2.03714 D1 3.13364 0.00194 0.00000 0.04971 0.04934 -3.10020 D2 -0.16187 -0.00277 0.00000 -0.05210 -0.05229 -0.21416 D3 1.43204 0.00077 0.00000 0.02013 0.02020 1.45224 D4 0.18161 0.00509 0.00000 0.10129 0.10070 0.28231 D5 -3.11389 0.00039 0.00000 -0.00052 -0.00094 -3.11483 D6 -1.51998 0.00393 0.00000 0.07171 0.07155 -1.44843 D7 1.13630 0.00238 0.00000 0.04440 0.04424 1.18054 D8 -2.15921 -0.00233 0.00000 -0.05741 -0.05740 -2.21661 D9 -0.56530 0.00121 0.00000 0.01482 0.01509 -0.55021 D10 1.47189 0.00203 0.00000 0.04488 0.04472 1.51661 D11 -1.82362 -0.00268 0.00000 -0.05693 -0.05692 -1.88054 D12 -0.22971 0.00087 0.00000 0.01529 0.01557 -0.21413 D13 0.18302 0.00218 0.00000 0.04179 0.04164 0.22467 D14 3.11775 -0.00262 0.00000 -0.06157 -0.06145 3.05630 D15 -1.59929 -0.00039 0.00000 -0.00896 -0.00911 -1.60840 D16 3.13047 -0.00096 0.00000 -0.00976 -0.00936 3.12110 D17 -0.21799 -0.00576 0.00000 -0.11313 -0.11246 -0.33045 D18 1.34815 -0.00353 0.00000 -0.06051 -0.06012 1.28803 D19 2.10109 0.00240 0.00000 0.05498 0.05494 2.15603 D20 -1.24737 -0.00240 0.00000 -0.04839 -0.04816 -1.29553 D21 0.31878 -0.00017 0.00000 0.00423 0.00418 0.32296 D22 1.71587 0.00286 0.00000 0.06208 0.06159 1.77746 D23 -1.63258 -0.00194 0.00000 -0.04129 -0.04151 -1.67409 D24 -0.06644 0.00029 0.00000 0.01133 0.01083 -0.05561 D25 -2.40684 -0.00072 0.00000 -0.00712 -0.00720 -2.41404 D26 2.46541 -0.00019 0.00000 -0.00597 -0.00608 2.45933 D27 -3.01162 -0.00084 0.00000 -0.01526 -0.01542 -3.02704 D28 -1.82070 -0.00021 0.00000 0.00764 0.00768 -1.81302 D29 3.05155 0.00032 0.00000 0.00879 0.00880 3.06035 D30 -2.42547 -0.00033 0.00000 -0.00050 -0.00055 -2.42602 D31 3.04977 0.00035 0.00000 0.00758 0.00762 3.05739 D32 1.63884 0.00088 0.00000 0.00872 0.00874 1.64758 D33 2.44499 0.00023 0.00000 -0.00057 -0.00060 2.44439 D34 -2.52610 -0.00025 0.00000 0.00176 0.00187 -2.52424 D35 -1.51456 0.00013 0.00000 0.00738 0.00747 -1.50709 D36 -1.95386 0.00027 0.00000 0.00617 0.00640 -1.94746 D37 1.59636 0.00021 0.00000 0.00717 0.00760 1.60396 D38 2.60790 0.00059 0.00000 0.01279 0.01321 2.62111 D39 2.16860 0.00073 0.00000 0.01157 0.01214 2.18073 D40 1.97759 -0.00002 0.00000 0.00049 0.00078 1.97837 D41 2.98914 0.00036 0.00000 0.00611 0.00639 2.99552 D42 2.54983 0.00051 0.00000 0.00490 0.00531 2.55515 D43 2.43292 0.00021 0.00000 0.00179 0.00209 2.43501 D44 -2.83872 0.00059 0.00000 0.00740 0.00770 -2.83103 D45 3.00516 0.00073 0.00000 0.00619 0.00662 3.01178 D46 1.50758 -0.00100 0.00000 -0.01752 -0.01758 1.49000 D47 2.53891 -0.00061 0.00000 -0.01489 -0.01497 2.52394 D48 2.17787 -0.00149 0.00000 -0.03098 -0.03113 2.14674 D49 -2.63478 -0.00106 0.00000 -0.01624 -0.01649 -2.65128 D50 -1.60345 -0.00067 0.00000 -0.01361 -0.01388 -1.61733 D51 -1.96449 -0.00155 0.00000 -0.02970 -0.03004 -1.99453 D52 3.09675 0.00013 0.00000 0.00833 0.00820 3.10495 D53 -2.15511 0.00052 0.00000 0.01097 0.01081 -2.14430 D54 -2.51615 -0.00036 0.00000 -0.00513 -0.00535 -2.52150 D55 2.63203 -0.00028 0.00000 0.00754 0.00733 2.63936 D56 -2.61982 0.00011 0.00000 0.01017 0.00994 -2.60988 D57 -2.98086 -0.00077 0.00000 -0.00592 -0.00622 -2.98708 D58 2.55121 0.00072 0.00000 0.00923 0.00966 2.56087 D59 3.01075 0.00096 0.00000 0.00971 0.01016 3.02092 D60 -1.94715 0.00076 0.00000 0.01072 0.01094 -1.93621 D61 2.16954 0.00109 0.00000 0.01673 0.01724 2.18679 D62 1.99563 -0.00045 0.00000 -0.00256 -0.00227 1.99336 D63 2.45518 -0.00021 0.00000 -0.00208 -0.00176 2.45342 D64 -2.50272 -0.00041 0.00000 -0.00107 -0.00099 -2.50371 D65 1.61397 -0.00008 0.00000 0.00493 0.00531 1.61928 D66 2.99181 0.00049 0.00000 0.00794 0.00814 2.99996 D67 -2.83183 0.00073 0.00000 0.00842 0.00865 -2.82318 D68 -1.50654 0.00053 0.00000 0.00943 0.00942 -1.49712 D69 2.61015 0.00086 0.00000 0.01543 0.01573 2.62588 D70 -2.05490 -0.00142 0.00000 -0.01940 -0.01906 -2.07396 D71 -0.89304 0.00005 0.00000 0.01352 0.01308 -0.87996 D72 -2.52697 -0.00056 0.00000 -0.00521 -0.00538 -2.53234 D73 -2.99423 -0.00082 0.00000 -0.00583 -0.00608 -3.00031 D74 2.13093 -0.00078 0.00000 -0.02053 -0.02064 2.11029 D75 -1.97619 -0.00174 0.00000 -0.02958 -0.02993 -2.00612 D76 3.09317 -0.00004 0.00000 0.00766 0.00754 3.10071 D77 2.62591 -0.00030 0.00000 0.00704 0.00684 2.63275 D78 1.46789 -0.00026 0.00000 -0.00766 -0.00772 1.46016 D79 -2.63924 -0.00122 0.00000 -0.01671 -0.01701 -2.65625 D80 -2.16594 0.00038 0.00000 0.01241 0.01229 -2.15365 D81 -2.63320 0.00012 0.00000 0.01180 0.01159 -2.62161 D82 2.49196 0.00016 0.00000 -0.00290 -0.00297 2.48898 D83 -1.61517 -0.00080 0.00000 -0.01196 -0.01226 -1.62743 D84 1.92145 0.00079 0.00000 0.02354 0.02321 1.94465 D85 1.04345 -0.00103 0.00000 -0.03188 -0.03154 1.01191 D86 -0.56757 0.00131 0.00000 0.01493 0.01532 -0.55225 D87 1.21871 0.00130 0.00000 0.02393 0.02373 1.24245 D88 -2.14462 -0.00234 0.00000 -0.05899 -0.05891 -2.20353 D89 -0.22800 0.00104 0.00000 0.01499 0.01537 -0.21262 D90 1.55828 0.00103 0.00000 0.02399 0.02379 1.58208 D91 -1.80505 -0.00261 0.00000 -0.05893 -0.05886 -1.86390 D92 1.47390 0.00038 0.00000 0.00985 0.01021 1.48411 D93 -3.02300 0.00037 0.00000 0.01885 0.01862 -3.00438 D94 -0.10315 -0.00327 0.00000 -0.06407 -0.06403 -0.16717 D95 -1.53261 0.00420 0.00000 0.07479 0.07472 -1.45789 D96 0.25367 0.00419 0.00000 0.08378 0.08314 0.33681 D97 -3.10966 0.00055 0.00000 0.00086 0.00049 -3.10917 D98 0.31868 -0.00019 0.00000 0.00445 0.00451 0.32319 D99 2.09901 0.00227 0.00000 0.05377 0.05377 2.15278 D100 -1.25075 -0.00261 0.00000 -0.04994 -0.04963 -1.30038 D101 -0.07156 0.00047 0.00000 0.01289 0.01237 -0.05919 D102 1.70877 0.00293 0.00000 0.06220 0.06163 1.77040 D103 -1.64099 -0.00195 0.00000 -0.04151 -0.04177 -1.68276 D104 -1.65588 0.00048 0.00000 0.00586 0.00589 -1.64999 D105 0.12444 0.00294 0.00000 0.05518 0.05515 0.17960 D106 3.05787 -0.00194 0.00000 -0.04853 -0.04825 3.00962 D107 1.35021 -0.00339 0.00000 -0.05937 -0.05900 1.29121 D108 3.13053 -0.00092 0.00000 -0.01006 -0.00973 3.12080 D109 -0.21922 -0.00581 0.00000 -0.11377 -0.11314 -0.33236 Item Value Threshold Converged? Maximum Force 0.007806 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.084484 0.001800 NO RMS Displacement 0.014136 0.001200 NO Predicted change in Energy=-9.924162D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.289857 -2.421526 0.536580 2 1 0 -8.210222 -1.411273 0.896927 3 6 0 -7.131010 -3.158850 0.461397 4 1 0 -7.141862 -4.159737 0.074091 5 6 0 -9.536200 -3.005130 0.441378 6 1 0 -10.422944 -2.406931 0.522372 7 1 0 -6.169701 -2.694211 0.561430 8 1 0 -9.649007 -3.980840 0.012705 9 6 0 -8.398819 -4.450829 2.387229 10 1 0 -8.371995 -5.475789 2.062423 11 6 0 -7.204941 -3.782197 2.522886 12 1 0 -7.163962 -2.802295 2.961355 13 6 0 -9.616253 -3.802840 2.425368 14 1 0 -10.526056 -4.357017 2.296590 15 1 0 -6.269495 -4.303129 2.460446 16 1 0 -9.704396 -2.824787 2.854916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075547 0.000000 3 C 1.375582 2.099621 0.000000 4 H 2.133815 3.061455 1.073266 0.000000 5 C 1.379502 2.122762 2.410180 2.683444 0.000000 6 H 2.133184 2.455150 3.377267 3.746837 1.072715 7 H 2.137764 2.433560 1.072385 1.824928 3.382956 8 H 2.133821 3.074837 2.686504 2.514269 1.071679 9 C 2.748608 3.390496 2.642987 2.648638 2.677688 10 H 3.415181 4.231410 3.077586 2.683036 3.176053 11 C 2.640811 3.045589 2.154940 2.478531 3.220447 12 H 2.700400 2.700271 2.525471 3.190522 3.466834 13 C 2.689772 3.167435 3.232389 3.431980 2.139852 14 H 3.441561 3.999943 4.041024 4.053541 2.499845 15 H 3.365049 3.817570 2.459224 2.544853 4.053739 16 H 2.745582 2.839770 3.530276 4.010195 2.426104 6 7 8 9 10 6 H 0.000000 7 H 4.263112 0.000000 8 H 1.826452 3.749944 0.000000 9 C 3.428161 3.374642 2.724375 0.000000 10 H 3.999504 3.852304 2.840242 1.075528 0.000000 11 C 4.030999 2.470373 3.509120 1.375069 2.107675 12 H 4.089732 2.599976 4.032239 2.138260 3.068385 13 C 2.494134 4.072104 2.419442 1.379669 2.116286 14 H 2.638430 4.975291 2.475248 2.131232 2.438537 15 H 4.960124 2.490951 4.185261 2.135696 2.440094 16 H 2.476221 4.215589 3.068825 2.137118 3.071018 11 12 13 14 15 11 C 0.000000 12 H 1.074309 0.000000 13 C 2.413371 2.702240 0.000000 14 H 3.378081 3.763342 1.073051 0.000000 15 H 1.072534 1.817548 3.384126 4.260054 0.000000 16 H 2.697064 2.542762 1.071853 1.826083 3.760272 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 1.334071 0.078393 0.336057 2 1 0 1.597511 0.037071 1.378024 3 6 0 1.120981 -1.117302 -0.309800 4 1 0 0.892651 -1.141334 -1.358222 5 6 0 0.955139 1.285269 -0.214295 6 1 0 1.117363 2.200489 0.321215 7 1 0 1.399137 -2.049502 0.141466 8 1 0 0.763600 1.367908 -1.265475 9 6 0 -1.324280 -0.114594 -0.335334 10 1 0 -1.613447 -0.183191 -1.368987 11 6 0 -0.938132 -1.267033 0.307775 12 1 0 -0.760384 -1.278860 1.367212 13 6 0 -1.135906 1.136433 0.215063 14 1 0 -1.433566 2.013816 -0.326264 15 1 0 -1.068016 -2.226973 -0.152632 16 1 0 -0.966088 1.253582 1.266874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5310053 4.0043989 2.4833111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5780283596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.607092345 A.U. after 15 cycles Convg = 0.2511D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002120952 0.008840371 -0.026917179 2 1 -0.002121311 0.001238510 -0.003198889 3 6 -0.002619814 0.002036533 0.022596812 4 1 0.001284903 0.003351088 -0.005546496 5 6 0.002128533 -0.002107861 0.021321566 6 1 -0.000790835 0.000116024 -0.004467008 7 1 0.000457060 0.001607469 -0.005820647 8 1 -0.000668740 0.003610443 -0.007925731 9 6 -0.001681008 -0.010173977 0.030993223 10 1 -0.000539361 -0.000049159 0.000251743 11 6 0.000645953 -0.002923766 -0.018944314 12 1 -0.000625149 -0.002358633 0.001357869 13 6 0.004272431 0.002555396 -0.021249011 14 1 -0.000942719 0.000087488 0.004486255 15 1 -0.000097455 -0.002636776 0.006099604 16 1 -0.000823441 -0.003193149 0.006962203 ------------------------------------------------------------------- Cartesian Forces: Max 0.030993223 RMS 0.009162463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005190121 RMS 0.001207403 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02550 0.00295 0.00507 0.00592 0.00790 Eigenvalues --- 0.00807 0.00929 0.00970 0.01106 0.01178 Eigenvalues --- 0.01206 0.01219 0.01243 0.01250 0.01326 Eigenvalues --- 0.01487 0.01652 0.01979 0.02072 0.02605 Eigenvalues --- 0.03256 0.03559 0.03698 0.04729 0.05857 Eigenvalues --- 0.06206 0.06325 0.07546 0.18474 0.22641 Eigenvalues --- 0.24013 0.26446 0.26840 0.28028 0.28714 Eigenvalues --- 0.29413 0.31757 0.31826 0.32610 0.33981 Eigenvalues --- 0.39042 0.39097 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R23 R16 1 0.30271 -0.29652 -0.18641 -0.17632 0.17175 R13 R24 R14 D97 R26 1 0.17128 0.16902 0.16397 0.13658 -0.13525 RFO step: Lambda0=1.213581823D-05 Lambda=-1.24969025D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.671 Iteration 1 RMS(Cart)= 0.01397163 RMS(Int)= 0.00059676 Iteration 2 RMS(Cart)= 0.00031241 RMS(Int)= 0.00048704 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00048704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03249 -0.00007 0.00000 0.00009 0.00009 2.03258 R2 2.59947 -0.00098 0.00000 0.00589 0.00659 2.60606 R3 2.60688 -0.00112 0.00000 0.00412 0.00445 2.61133 R4 5.19412 0.00519 0.00000 0.11120 0.11108 5.30519 R5 4.99041 0.00206 0.00000 0.03331 0.03303 5.02344 R6 5.10302 0.00108 0.00000 0.02484 0.02536 5.12837 R7 5.08293 0.00086 0.00000 0.01553 0.01514 5.09807 R8 5.18840 0.00197 0.00000 0.04910 0.04960 5.23799 R9 2.02818 0.00010 0.00000 0.00025 0.00027 2.02845 R10 2.02651 -0.00018 0.00000 0.00160 0.00191 2.02842 R11 4.99452 0.00154 0.00000 0.02726 0.02704 5.02156 R12 4.07225 -0.00130 0.00000 -0.07178 -0.07194 4.00030 R13 4.77245 -0.00228 0.00000 -0.07820 -0.07836 4.69409 R14 4.64726 0.00158 0.00000 0.02041 0.01992 4.66718 R15 5.00520 0.00205 0.00000 0.05221 0.05287 5.05807 R16 4.68374 -0.00134 0.00000 -0.04799 -0.04820 4.63554 R17 2.02714 -0.00011 0.00000 0.00192 0.00205 2.02919 R18 2.02518 -0.00007 0.00000 0.00090 0.00100 2.02618 R19 5.06010 0.00137 0.00000 0.02531 0.02491 5.08501 R20 4.04373 -0.00159 0.00000 -0.06310 -0.06325 3.98048 R21 4.72402 0.00020 0.00000 -0.01078 -0.01100 4.71302 R22 4.58467 -0.00048 0.00000 -0.01444 -0.01458 4.57009 R23 4.71323 0.00041 0.00000 -0.00592 -0.00611 4.70712 R24 4.66833 0.00120 0.00000 0.01190 0.01136 4.67969 R25 5.14832 0.00249 0.00000 0.06317 0.06360 5.21192 R26 4.57208 -0.00035 0.00000 -0.01067 -0.01087 4.56121 R27 2.03245 -0.00004 0.00000 0.00007 0.00007 2.03253 R28 2.59850 -0.00102 0.00000 0.00640 0.00699 2.60550 R29 2.60720 -0.00108 0.00000 0.00380 0.00428 2.61148 R30 2.03015 0.00015 0.00000 -0.00020 -0.00030 2.02985 R31 2.02680 -0.00022 0.00000 0.00179 0.00213 2.02893 R32 2.02777 -0.00010 0.00000 0.00183 0.00197 2.02975 R33 2.02551 -0.00006 0.00000 0.00080 0.00088 2.02639 A1 2.04812 0.00042 0.00000 0.00604 0.00639 2.05451 A2 2.07989 -0.00019 0.00000 -0.00454 -0.00409 2.07580 A3 2.06103 0.00052 0.00000 0.02231 0.02211 2.08314 A4 1.77374 0.00128 0.00000 0.03647 0.03634 1.81008 A5 1.37019 0.00137 0.00000 0.03896 0.03887 1.40906 A6 1.85835 0.00066 0.00000 0.02202 0.02192 1.88027 A7 1.46380 0.00075 0.00000 0.02318 0.02344 1.48723 A8 2.13009 -0.00068 0.00000 -0.01141 -0.01319 2.11690 A9 1.75030 -0.00165 0.00000 -0.03369 -0.03385 1.71646 A10 1.98390 -0.00198 0.00000 -0.04625 -0.04643 1.93747 A11 1.77736 -0.00176 0.00000 -0.03527 -0.03534 1.74202 A12 1.95952 -0.00187 0.00000 -0.03801 -0.03828 1.92124 A13 0.80632 -0.00084 0.00000 -0.01368 -0.01379 0.79253 A14 0.79904 -0.00079 0.00000 -0.01442 -0.01456 0.78448 A15 0.93951 -0.00087 0.00000 -0.00610 -0.00634 0.93316 A16 1.04820 -0.00087 0.00000 -0.01051 -0.01067 1.03753 A17 1.05026 -0.00092 0.00000 -0.00861 -0.00893 1.04133 A18 0.97145 -0.00093 0.00000 -0.01191 -0.01215 0.95930 A19 2.10722 -0.00001 0.00000 -0.01005 -0.01167 2.09555 A20 2.11513 -0.00016 0.00000 -0.00527 -0.00762 2.10751 A21 2.09451 0.00151 0.00000 0.04035 0.04022 2.13474 A22 2.03396 -0.00059 0.00000 -0.00850 -0.00987 2.02409 A23 2.08145 0.00017 0.00000 0.01747 0.01756 2.09901 A24 1.43332 -0.00007 0.00000 0.00857 0.00891 1.44223 A25 2.18197 0.00090 0.00000 0.03948 0.03935 2.22132 A26 1.42850 0.00132 0.00000 0.03690 0.03707 1.46558 A27 1.38141 0.00135 0.00000 0.04222 0.04235 1.42376 A28 0.85192 -0.00030 0.00000 0.00146 0.00111 0.85303 A29 0.86095 -0.00059 0.00000 -0.00465 -0.00498 0.85597 A30 0.74601 0.00007 0.00000 0.00499 0.00467 0.75068 A31 2.10101 -0.00034 0.00000 -0.00622 -0.00783 2.09318 A32 2.10351 -0.00007 0.00000 -0.00852 -0.01010 2.09341 A33 2.13567 0.00135 0.00000 0.03357 0.03354 2.16921 A34 2.03857 -0.00054 0.00000 -0.01165 -0.01286 2.02571 A35 2.21097 0.00062 0.00000 0.02520 0.02505 2.23602 A36 1.48892 0.00081 0.00000 0.01893 0.01924 1.50816 A37 1.39603 0.00109 0.00000 0.03153 0.03165 1.42769 A38 1.33133 0.00073 0.00000 0.02870 0.02882 1.36015 A39 2.04689 0.00063 0.00000 0.02745 0.02742 2.07431 A40 0.84587 -0.00050 0.00000 -0.00234 -0.00262 0.84325 A41 0.85880 -0.00035 0.00000 -0.00342 -0.00371 0.85510 A42 0.75898 -0.00016 0.00000 -0.00006 -0.00029 0.75869 A43 0.81211 -0.00081 0.00000 -0.01551 -0.01562 0.79648 A44 0.80096 -0.00087 0.00000 -0.01545 -0.01555 0.78541 A45 2.09355 0.00010 0.00000 0.01194 0.01177 2.10531 A46 0.94014 -0.00089 0.00000 -0.00657 -0.00679 0.93334 A47 1.04801 -0.00097 0.00000 -0.01111 -0.01127 1.03675 A48 1.80681 0.00073 0.00000 0.02522 0.02511 1.83193 A49 1.78629 -0.00194 0.00000 -0.03903 -0.03909 1.74720 A50 1.05595 -0.00091 0.00000 -0.01137 -0.01163 1.04432 A51 0.97355 -0.00095 0.00000 -0.01415 -0.01434 0.95921 A52 1.39911 0.00086 0.00000 0.02877 0.02871 1.42782 A53 1.97283 -0.00202 0.00000 -0.04395 -0.04418 1.92864 A54 1.88142 0.00046 0.00000 0.01506 0.01495 1.89637 A55 1.74970 -0.00147 0.00000 -0.03186 -0.03201 1.71769 A56 1.48332 0.00062 0.00000 0.01789 0.01799 1.50130 A57 1.98288 -0.00189 0.00000 -0.04492 -0.04509 1.93780 A58 2.06182 -0.00004 0.00000 0.00041 0.00047 2.06229 A59 2.06911 0.00017 0.00000 0.00070 0.00087 2.06997 A60 2.13534 -0.00059 0.00000 -0.01156 -0.01342 2.12192 A61 0.85768 -0.00030 0.00000 -0.00109 -0.00149 0.85619 A62 0.86062 -0.00060 0.00000 -0.00445 -0.00477 0.85586 A63 2.17097 0.00105 0.00000 0.04306 0.04300 2.21397 A64 0.75533 -0.00015 0.00000 0.00139 0.00108 0.75640 A65 2.14267 -0.00052 0.00000 -0.00296 -0.00295 2.13973 A66 1.41648 0.00134 0.00000 0.04019 0.04056 1.45704 A67 2.09401 0.00132 0.00000 0.03811 0.03806 2.13207 A68 1.47702 -0.00036 0.00000 -0.00512 -0.00486 1.47216 A69 1.37167 0.00152 0.00000 0.04600 0.04618 1.41785 A70 2.11403 -0.00058 0.00000 -0.01374 -0.01455 2.09948 A71 2.11220 -0.00016 0.00000 -0.00646 -0.00878 2.10342 A72 2.01918 0.00001 0.00000 -0.00337 -0.00407 2.01511 A73 0.84504 -0.00046 0.00000 -0.00164 -0.00192 0.84312 A74 0.85557 -0.00034 0.00000 -0.00227 -0.00257 0.85301 A75 2.21311 0.00055 0.00000 0.02390 0.02374 2.23685 A76 0.76114 -0.00018 0.00000 -0.00092 -0.00116 0.75997 A77 2.12607 0.00154 0.00000 0.03758 0.03756 2.16363 A78 1.49397 0.00071 0.00000 0.01665 0.01692 1.51089 A79 1.33715 0.00066 0.00000 0.02737 0.02748 1.36463 A80 1.40083 0.00100 0.00000 0.02896 0.02908 1.42991 A81 2.05516 0.00054 0.00000 0.02516 0.02512 2.08029 A82 2.09704 -0.00040 0.00000 -0.00607 -0.00774 2.08929 A83 2.10855 0.00003 0.00000 -0.00945 -0.01101 2.09754 A84 2.03714 -0.00059 0.00000 -0.01100 -0.01217 2.02498 D1 -3.10020 0.00164 0.00000 0.05835 0.05786 -3.04234 D2 -0.21416 -0.00200 0.00000 -0.05406 -0.05408 -0.26824 D3 1.45224 0.00070 0.00000 0.02558 0.02579 1.47803 D4 0.28231 0.00379 0.00000 0.10567 0.10498 0.38729 D5 -3.11483 0.00015 0.00000 -0.00673 -0.00696 -3.12179 D6 -1.44843 0.00285 0.00000 0.07291 0.07291 -1.37552 D7 1.18054 0.00174 0.00000 0.05110 0.05080 1.23133 D8 -2.21661 -0.00190 0.00000 -0.06131 -0.06114 -2.27775 D9 -0.55021 0.00079 0.00000 0.01833 0.01872 -0.53148 D10 1.51661 0.00162 0.00000 0.05290 0.05251 1.56912 D11 -1.88054 -0.00202 0.00000 -0.05951 -0.05943 -1.93997 D12 -0.21413 0.00068 0.00000 0.02013 0.02044 -0.19370 D13 0.22467 0.00159 0.00000 0.03593 0.03578 0.26045 D14 3.05630 -0.00209 0.00000 -0.06544 -0.06520 2.99110 D15 -1.60840 -0.00032 0.00000 -0.01190 -0.01201 -1.62042 D16 3.12110 -0.00052 0.00000 -0.01084 -0.01052 3.11058 D17 -0.33045 -0.00420 0.00000 -0.11222 -0.11150 -0.44195 D18 1.28803 -0.00243 0.00000 -0.05868 -0.05832 1.22971 D19 2.15603 0.00189 0.00000 0.05480 0.05468 2.21070 D20 -1.29553 -0.00179 0.00000 -0.04658 -0.04630 -1.34183 D21 0.32296 -0.00003 0.00000 0.00696 0.00688 0.32984 D22 1.77746 0.00215 0.00000 0.06043 0.05994 1.83741 D23 -1.67409 -0.00153 0.00000 -0.04094 -0.04104 -1.71513 D24 -0.05561 0.00023 0.00000 0.01260 0.01215 -0.04346 D25 -2.41404 -0.00042 0.00000 -0.00490 -0.00499 -2.41904 D26 2.45933 -0.00026 0.00000 -0.00741 -0.00756 2.45177 D27 -3.02704 -0.00061 0.00000 -0.01736 -0.01754 -3.04459 D28 -1.81302 0.00006 0.00000 0.01388 0.01392 -1.79910 D29 3.06035 0.00022 0.00000 0.01137 0.01136 3.07171 D30 -2.42602 -0.00014 0.00000 0.00142 0.00137 -2.42465 D31 3.05739 0.00022 0.00000 0.00998 0.00999 3.06738 D32 1.64758 0.00038 0.00000 0.00747 0.00743 1.65501 D33 2.44439 0.00003 0.00000 -0.00247 -0.00256 2.44183 D34 -2.52424 -0.00003 0.00000 0.00651 0.00672 -2.51752 D35 -1.50709 0.00019 0.00000 0.01115 0.01127 -1.49582 D36 -1.94746 0.00029 0.00000 0.00676 0.00707 -1.94039 D37 1.60396 0.00035 0.00000 0.01094 0.01145 1.61541 D38 2.62111 0.00058 0.00000 0.01557 0.01600 2.63711 D39 2.18073 0.00068 0.00000 0.01118 0.01181 2.19254 D40 1.97837 0.00010 0.00000 0.00520 0.00552 1.98390 D41 2.99552 0.00032 0.00000 0.00984 0.01007 3.00559 D42 2.55515 0.00043 0.00000 0.00545 0.00588 2.56103 D43 2.43501 0.00020 0.00000 0.00581 0.00612 2.44113 D44 -2.83103 0.00042 0.00000 0.01045 0.01067 -2.82036 D45 3.01178 0.00052 0.00000 0.00605 0.00648 3.01826 D46 1.49000 -0.00070 0.00000 -0.01878 -0.01885 1.47115 D47 2.52394 -0.00056 0.00000 -0.01813 -0.01825 2.50569 D48 2.14674 -0.00121 0.00000 -0.03521 -0.03536 2.11138 D49 -2.65128 -0.00074 0.00000 -0.01886 -0.01905 -2.67033 D50 -1.61733 -0.00060 0.00000 -0.01820 -0.01845 -1.63579 D51 -1.99453 -0.00124 0.00000 -0.03529 -0.03556 -2.03010 D52 3.10495 0.00022 0.00000 0.00997 0.00985 3.11479 D53 -2.14430 0.00036 0.00000 0.01062 0.01044 -2.13385 D54 -2.52150 -0.00029 0.00000 -0.00646 -0.00667 -2.52816 D55 2.63936 0.00003 0.00000 0.00975 0.00954 2.64890 D56 -2.60988 0.00017 0.00000 0.01041 0.01014 -2.59974 D57 -2.98708 -0.00047 0.00000 -0.00668 -0.00697 -2.99405 D58 2.56087 0.00058 0.00000 0.00880 0.00921 2.57008 D59 3.02092 0.00067 0.00000 0.00844 0.00885 3.02977 D60 -1.93621 0.00056 0.00000 0.00940 0.00964 -1.92657 D61 2.18679 0.00090 0.00000 0.01493 0.01553 2.20232 D62 1.99336 -0.00013 0.00000 0.00232 0.00262 1.99598 D63 2.45342 -0.00004 0.00000 0.00197 0.00226 2.45567 D64 -2.50371 -0.00015 0.00000 0.00292 0.00305 -2.50066 D65 1.61928 0.00019 0.00000 0.00845 0.00894 1.62822 D66 2.99996 0.00040 0.00000 0.01096 0.01111 3.01107 D67 -2.82318 0.00049 0.00000 0.01060 0.01075 -2.81242 D68 -1.49712 0.00038 0.00000 0.01156 0.01154 -1.48558 D69 2.62588 0.00072 0.00000 0.01709 0.01743 2.64331 D70 -2.07396 -0.00082 0.00000 -0.01192 -0.01165 -2.08561 D71 -0.87996 0.00011 0.00000 0.01227 0.01185 -0.86810 D72 -2.53234 -0.00036 0.00000 -0.00515 -0.00531 -2.53766 D73 -3.00031 -0.00048 0.00000 -0.00548 -0.00571 -3.00601 D74 2.11029 -0.00072 0.00000 -0.02465 -0.02474 2.08555 D75 -2.00612 -0.00132 0.00000 -0.03389 -0.03417 -2.04029 D76 3.10071 0.00014 0.00000 0.01008 0.00995 3.11066 D77 2.63275 0.00002 0.00000 0.00975 0.00955 2.64230 D78 1.46016 -0.00022 0.00000 -0.00942 -0.00948 1.45068 D79 -2.65625 -0.00082 0.00000 -0.01866 -0.01892 -2.67517 D80 -2.15365 0.00033 0.00000 0.01288 0.01271 -2.14095 D81 -2.62161 0.00021 0.00000 0.01254 0.01231 -2.60930 D82 2.48898 -0.00003 0.00000 -0.00663 -0.00673 2.48226 D83 -1.62743 -0.00062 0.00000 -0.01586 -0.01616 -1.64359 D84 1.94465 0.00062 0.00000 0.02096 0.02063 1.96528 D85 1.01191 -0.00086 0.00000 -0.02967 -0.02934 0.98257 D86 -0.55225 0.00087 0.00000 0.01832 0.01882 -0.53342 D87 1.24245 0.00094 0.00000 0.02985 0.02963 1.27207 D88 -2.20353 -0.00192 0.00000 -0.06333 -0.06311 -2.26664 D89 -0.21262 0.00077 0.00000 0.01930 0.01973 -0.19289 D90 1.58208 0.00084 0.00000 0.03083 0.03053 1.61261 D91 -1.86390 -0.00201 0.00000 -0.06235 -0.06220 -1.92611 D92 1.48411 0.00039 0.00000 0.01504 0.01550 1.49961 D93 -3.00438 0.00047 0.00000 0.02657 0.02630 -2.97808 D94 -0.16717 -0.00239 0.00000 -0.06661 -0.06644 -0.23361 D95 -1.45789 0.00304 0.00000 0.07591 0.07596 -1.38193 D96 0.33681 0.00311 0.00000 0.08744 0.08676 0.42357 D97 -3.10917 0.00026 0.00000 -0.00574 -0.00597 -3.11515 D98 0.32319 -0.00003 0.00000 0.00714 0.00712 0.33031 D99 2.15278 0.00182 0.00000 0.05442 0.05435 2.20712 D100 -1.30038 -0.00190 0.00000 -0.04690 -0.04655 -1.34693 D101 -0.05919 0.00032 0.00000 0.01356 0.01309 -0.04610 D102 1.77040 0.00217 0.00000 0.06084 0.06032 1.83072 D103 -1.68276 -0.00155 0.00000 -0.04049 -0.04058 -1.72334 D104 -1.64999 0.00031 0.00000 0.00247 0.00247 -1.64752 D105 0.17960 0.00216 0.00000 0.04975 0.04970 0.22930 D106 3.00962 -0.00156 0.00000 -0.05157 -0.05119 2.95843 D107 1.29121 -0.00237 0.00000 -0.05868 -0.05830 1.23292 D108 3.12080 -0.00052 0.00000 -0.01140 -0.01107 3.10973 D109 -0.33236 -0.00424 0.00000 -0.11272 -0.11197 -0.44432 Item Value Threshold Converged? Maximum Force 0.005190 0.000450 NO RMS Force 0.001207 0.000300 NO Maximum Displacement 0.085390 0.001800 NO RMS Displacement 0.014014 0.001200 NO Predicted change in Energy=-7.012858D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.291252 -2.402899 0.516271 2 1 0 -8.222028 -1.383306 0.851741 3 6 0 -7.131698 -3.148860 0.487835 4 1 0 -7.139539 -4.139502 0.074585 5 6 0 -9.533655 -3.005192 0.459654 6 1 0 -10.422746 -2.405348 0.512105 7 1 0 -6.171462 -2.673263 0.550520 8 1 0 -9.641285 -3.967873 -0.000014 9 6 0 -8.401407 -4.470896 2.411708 10 1 0 -8.381143 -5.500450 2.101142 11 6 0 -7.203158 -3.794897 2.502447 12 1 0 -7.164137 -2.819035 2.949634 13 6 0 -9.610897 -3.802421 2.407807 14 1 0 -10.525200 -4.356875 2.306255 15 1 0 -6.272414 -4.329633 2.479602 16 1 0 -9.694697 -2.836931 2.866800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075594 0.000000 3 C 1.379069 2.106757 0.000000 4 H 2.130099 3.061433 1.073411 0.000000 5 C 1.381856 2.122407 2.406414 2.677074 0.000000 6 H 2.131499 2.450119 3.374077 3.738738 1.073801 7 H 2.137236 2.441217 1.073394 1.820315 3.379759 8 H 2.130324 3.069164 2.684549 2.508735 1.072210 9 C 2.807388 3.463941 2.657297 2.676617 2.690871 10 H 3.480620 4.305485 3.113495 2.738739 3.201418 11 C 2.658289 3.094948 2.116869 2.453022 3.198101 12 H 2.713819 2.753472 2.484007 3.163881 3.442277 13 C 2.697783 3.194123 3.203102 3.415430 2.106381 14 H 3.465918 4.032658 4.035072 4.060825 2.494022 15 H 3.412137 3.889958 2.469763 2.563623 4.058328 16 H 2.771827 2.888295 3.510803 4.002748 2.418387 6 7 8 9 10 6 H 0.000000 7 H 4.259890 0.000000 8 H 1.820559 3.744165 0.000000 9 C 3.458438 3.415868 2.758031 0.000000 10 H 4.033961 3.908977 2.889914 1.075567 0.000000 11 C 4.032127 2.476384 3.498099 1.378770 2.111304 12 H 4.090381 2.600461 4.019517 2.132802 3.064478 13 C 2.490903 4.068688 2.413690 1.381934 2.118877 14 H 2.652910 4.987202 2.500301 2.129464 2.438609 15 H 4.979877 2.544623 4.198649 2.134754 2.441471 16 H 2.502180 4.219612 3.082289 2.132967 3.066919 11 12 13 14 15 11 C 0.000000 12 H 1.074153 0.000000 13 C 2.409610 2.692074 0.000000 14 H 3.374947 3.751751 1.074095 0.000000 15 H 1.073662 1.816041 3.380618 4.256404 0.000000 16 H 2.694108 2.531979 1.072320 1.820488 3.753679 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 1.370040 0.010309 0.317537 2 1 0 1.673154 -0.032740 1.348639 3 6 0 1.039032 -1.175575 -0.303706 4 1 0 0.819835 -1.189357 -1.354407 5 6 0 1.005444 1.229210 -0.221794 6 1 0 1.249738 2.138290 0.294869 7 1 0 1.310932 -2.118052 0.132164 8 1 0 0.834526 1.318127 -1.276552 9 6 0 -1.364324 -0.042021 -0.316453 10 1 0 -1.688431 -0.089761 -1.340913 11 6 0 -0.988767 -1.215377 0.302578 12 1 0 -0.804069 -1.234751 1.360555 13 6 0 -1.053281 1.192026 0.222175 14 1 0 -1.335040 2.087181 -0.300311 15 1 0 -1.218307 -2.164725 -0.143293 16 1 0 -0.891209 1.294356 1.277225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606811 3.9862578 2.4737198 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4607493748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.614014989 A.U. after 13 cycles Convg = 0.2064D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001548870 0.004326644 -0.015703930 2 1 -0.001334532 0.000876021 -0.002551276 3 6 -0.001328832 0.001546163 0.015656610 4 1 0.001345369 0.002502450 -0.003807811 5 6 0.000823180 -0.001569189 0.014406355 6 1 -0.000623037 -0.000359329 -0.002907589 7 1 0.000229094 0.000815277 -0.003640467 8 1 -0.000753847 0.002436256 -0.005155439 9 6 -0.000746550 -0.005214287 0.018533077 10 1 -0.000520567 -0.000142383 0.000551208 11 6 0.000625965 -0.002250992 -0.013408573 12 1 0.000133814 -0.001792033 0.001017310 13 6 0.002246525 0.001597457 -0.014347277 14 1 -0.000721870 0.000592524 0.002967391 15 1 -0.000118212 -0.001258734 0.003909857 16 1 -0.000805369 -0.002105845 0.004480554 ------------------------------------------------------------------- Cartesian Forces: Max 0.018533077 RMS 0.005848518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002888760 RMS 0.000762341 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02535 0.00293 0.00514 0.00628 0.00785 Eigenvalues --- 0.00803 0.00927 0.00975 0.01104 0.01174 Eigenvalues --- 0.01205 0.01216 0.01229 0.01243 0.01373 Eigenvalues --- 0.01481 0.01638 0.01968 0.02062 0.02595 Eigenvalues --- 0.03226 0.03539 0.03667 0.04738 0.05791 Eigenvalues --- 0.06119 0.06246 0.07400 0.18364 0.22592 Eigenvalues --- 0.23950 0.26406 0.26801 0.27773 0.28631 Eigenvalues --- 0.29291 0.31657 0.31730 0.32457 0.33900 Eigenvalues --- 0.39040 0.39091 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R23 R16 1 0.30356 -0.30093 -0.18780 -0.17752 0.17107 R24 R13 R14 R26 D97 1 0.17046 0.16934 0.16553 -0.13642 0.13426 RFO step: Lambda0=9.140179002D-06 Lambda=-6.78676571D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.01414016 RMS(Int)= 0.00061683 Iteration 2 RMS(Cart)= 0.00031836 RMS(Int)= 0.00050237 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00050237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03258 -0.00005 0.00000 0.00023 0.00023 2.03280 R2 2.60606 -0.00031 0.00000 0.00809 0.00881 2.61487 R3 2.61133 -0.00006 0.00000 0.00700 0.00736 2.61869 R4 5.30519 0.00289 0.00000 0.09240 0.09226 5.39745 R5 5.02344 0.00109 0.00000 0.02036 0.01989 5.04333 R6 5.12837 0.00077 0.00000 0.02829 0.02869 5.15707 R7 5.09807 0.00052 0.00000 0.00264 0.00226 5.10033 R8 5.23799 0.00137 0.00000 0.04162 0.04207 5.28006 R9 2.02845 0.00004 0.00000 0.00059 0.00069 2.02915 R10 2.02842 -0.00006 0.00000 0.00202 0.00236 2.03078 R11 5.02156 0.00085 0.00000 0.01854 0.01809 5.03965 R12 4.00030 -0.00115 0.00000 -0.08623 -0.08638 3.91392 R13 4.69409 -0.00156 0.00000 -0.08574 -0.08582 4.60828 R14 4.66718 0.00074 0.00000 0.00556 0.00511 4.67228 R15 5.05807 0.00147 0.00000 0.06168 0.06220 5.12027 R16 4.63554 -0.00091 0.00000 -0.05353 -0.05370 4.58184 R17 2.02919 0.00001 0.00000 0.00213 0.00226 2.03145 R18 2.02618 0.00000 0.00000 0.00188 0.00206 2.02824 R19 5.08501 0.00077 0.00000 0.01121 0.01086 5.09587 R20 3.98048 -0.00133 0.00000 -0.07383 -0.07396 3.90652 R21 4.71302 -0.00013 0.00000 -0.02221 -0.02239 4.69063 R22 4.57009 -0.00037 0.00000 -0.02016 -0.02025 4.54984 R23 4.70712 0.00001 0.00000 -0.01812 -0.01823 4.68889 R24 4.67969 0.00053 0.00000 -0.00151 -0.00192 4.67777 R25 5.21192 0.00170 0.00000 0.05608 0.05647 5.26840 R26 4.56121 -0.00028 0.00000 -0.01556 -0.01572 4.54549 R27 2.03253 -0.00003 0.00000 0.00021 0.00021 2.03274 R28 2.60550 -0.00031 0.00000 0.00871 0.00939 2.61489 R29 2.61148 -0.00008 0.00000 0.00678 0.00728 2.61875 R30 2.02985 0.00006 0.00000 -0.00023 -0.00031 2.02955 R31 2.02893 -0.00013 0.00000 0.00208 0.00247 2.03140 R32 2.02975 -0.00001 0.00000 0.00196 0.00212 2.03186 R33 2.02639 0.00000 0.00000 0.00174 0.00189 2.02828 A1 2.05451 0.00019 0.00000 0.00481 0.00531 2.05982 A2 2.07580 -0.00017 0.00000 -0.00516 -0.00465 2.07114 A3 2.08314 0.00039 0.00000 0.02533 0.02506 2.10820 A4 1.81008 0.00084 0.00000 0.04040 0.04022 1.85029 A5 1.40906 0.00090 0.00000 0.04259 0.04243 1.45149 A6 1.88027 0.00044 0.00000 0.02254 0.02238 1.90265 A7 1.48723 0.00051 0.00000 0.02345 0.02368 1.51091 A8 2.11690 -0.00034 0.00000 -0.01004 -0.01183 2.10507 A9 1.71646 -0.00085 0.00000 -0.02882 -0.02907 1.68739 A10 1.93747 -0.00111 0.00000 -0.04196 -0.04221 1.89526 A11 1.74202 -0.00097 0.00000 -0.03240 -0.03242 1.70960 A12 1.92124 -0.00107 0.00000 -0.03407 -0.03428 1.88696 A13 0.79253 -0.00046 0.00000 -0.01187 -0.01196 0.78058 A14 0.78448 -0.00041 0.00000 -0.01175 -0.01191 0.77258 A15 0.93316 -0.00031 0.00000 -0.00245 -0.00270 0.93047 A16 1.03753 -0.00036 0.00000 -0.00568 -0.00586 1.03167 A17 1.04133 -0.00038 0.00000 -0.00488 -0.00516 1.03617 A18 0.95930 -0.00041 0.00000 -0.00694 -0.00717 0.95214 A19 2.09555 -0.00017 0.00000 -0.01235 -0.01412 2.08144 A20 2.10751 -0.00011 0.00000 -0.00894 -0.01123 2.09628 A21 2.13474 0.00094 0.00000 0.04123 0.04097 2.17570 A22 2.02409 -0.00047 0.00000 -0.01471 -0.01649 2.00760 A23 2.09901 0.00025 0.00000 0.02231 0.02239 2.12140 A24 1.44223 0.00010 0.00000 0.00954 0.00998 1.45221 A25 2.22132 0.00069 0.00000 0.04092 0.04083 2.26215 A26 1.46558 0.00086 0.00000 0.03348 0.03373 1.49931 A27 1.42376 0.00087 0.00000 0.04385 0.04395 1.46771 A28 0.85303 -0.00014 0.00000 0.00285 0.00253 0.85556 A29 0.85597 -0.00026 0.00000 -0.00261 -0.00293 0.85304 A30 0.75068 0.00003 0.00000 0.00477 0.00441 0.75508 A31 2.09318 -0.00014 0.00000 -0.00768 -0.00920 2.08398 A32 2.09341 -0.00023 0.00000 -0.00975 -0.01128 2.08214 A33 2.16921 0.00083 0.00000 0.03252 0.03242 2.20163 A34 2.02571 -0.00045 0.00000 -0.01733 -0.01855 2.00716 A35 2.23602 0.00053 0.00000 0.02587 0.02576 2.26179 A36 1.50816 0.00045 0.00000 0.01637 0.01673 1.52489 A37 1.42769 0.00074 0.00000 0.03019 0.03032 1.45800 A38 1.36015 0.00060 0.00000 0.03090 0.03101 1.39116 A39 2.07431 0.00054 0.00000 0.03038 0.03035 2.10466 A40 0.84325 -0.00013 0.00000 0.00046 0.00019 0.84344 A41 0.85510 -0.00014 0.00000 -0.00113 -0.00138 0.85371 A42 0.75869 -0.00007 0.00000 0.00020 -0.00004 0.75865 A43 0.79648 -0.00046 0.00000 -0.01417 -0.01427 0.78221 A44 0.78541 -0.00043 0.00000 -0.01251 -0.01264 0.77277 A45 2.10531 0.00012 0.00000 0.01492 0.01468 2.11999 A46 0.93334 -0.00033 0.00000 -0.00288 -0.00312 0.93023 A47 1.03675 -0.00040 0.00000 -0.00601 -0.00621 1.03053 A48 1.83193 0.00051 0.00000 0.02961 0.02942 1.86135 A49 1.74720 -0.00106 0.00000 -0.03583 -0.03585 1.71135 A50 1.04432 -0.00039 0.00000 -0.00771 -0.00799 1.03633 A51 0.95921 -0.00042 0.00000 -0.00890 -0.00911 0.95009 A52 1.42782 0.00060 0.00000 0.03313 0.03301 1.46083 A53 1.92864 -0.00117 0.00000 -0.03973 -0.03996 1.88868 A54 1.89637 0.00028 0.00000 0.01515 0.01500 1.91137 A55 1.71769 -0.00076 0.00000 -0.02850 -0.02873 1.68896 A56 1.50130 0.00038 0.00000 0.01744 0.01754 1.51884 A57 1.93780 -0.00106 0.00000 -0.04184 -0.04207 1.89573 A58 2.06229 -0.00007 0.00000 0.00007 0.00028 2.06258 A59 2.06997 0.00000 0.00000 -0.00128 -0.00103 2.06894 A60 2.12192 -0.00028 0.00000 -0.01138 -0.01324 2.10868 A61 0.85619 -0.00016 0.00000 0.00036 -0.00003 0.85616 A62 0.85586 -0.00027 0.00000 -0.00237 -0.00269 0.85317 A63 2.21397 0.00078 0.00000 0.04430 0.04424 2.25821 A64 0.75640 -0.00009 0.00000 0.00142 0.00101 0.75741 A65 2.13973 -0.00022 0.00000 0.00047 0.00043 2.14016 A66 1.45704 0.00090 0.00000 0.03720 0.03764 1.49468 A67 2.13207 0.00086 0.00000 0.04094 0.04073 2.17279 A68 1.47216 -0.00015 0.00000 -0.00602 -0.00569 1.46647 A69 1.41785 0.00097 0.00000 0.04705 0.04716 1.46502 A70 2.09948 -0.00044 0.00000 -0.01392 -0.01484 2.08464 A71 2.10342 -0.00009 0.00000 -0.00896 -0.01131 2.09211 A72 2.01511 -0.00013 0.00000 -0.00998 -0.01100 2.00411 A73 0.84312 -0.00010 0.00000 0.00089 0.00062 0.84374 A74 0.85301 -0.00012 0.00000 0.00001 -0.00025 0.85275 A75 2.23685 0.00050 0.00000 0.02500 0.02485 2.26170 A76 0.75997 -0.00009 0.00000 -0.00061 -0.00087 0.75910 A77 2.16363 0.00094 0.00000 0.03612 0.03604 2.19966 A78 1.51089 0.00039 0.00000 0.01445 0.01476 1.52565 A79 1.36463 0.00056 0.00000 0.02888 0.02899 1.39362 A80 1.42991 0.00069 0.00000 0.02826 0.02837 1.45829 A81 2.08029 0.00048 0.00000 0.02745 0.02741 2.10770 A82 2.08929 -0.00015 0.00000 -0.00662 -0.00824 2.08106 A83 2.09754 -0.00023 0.00000 -0.01129 -0.01277 2.08477 A84 2.02498 -0.00046 0.00000 -0.01679 -0.01793 2.00705 D1 -3.04234 0.00124 0.00000 0.06894 0.06836 -2.97398 D2 -0.26824 -0.00123 0.00000 -0.04778 -0.04765 -0.31589 D3 1.47803 0.00056 0.00000 0.03572 0.03606 1.51408 D4 0.38729 0.00248 0.00000 0.11031 0.10961 0.49690 D5 -3.12179 0.00002 0.00000 -0.00641 -0.00640 -3.12819 D6 -1.37552 0.00181 0.00000 0.07709 0.07731 -1.29822 D7 1.23133 0.00118 0.00000 0.05861 0.05825 1.28959 D8 -2.27775 -0.00129 0.00000 -0.05812 -0.05776 -2.33551 D9 -0.53148 0.00050 0.00000 0.02539 0.02595 -0.50553 D10 1.56912 0.00117 0.00000 0.06220 0.06162 1.63074 D11 -1.93997 -0.00130 0.00000 -0.05452 -0.05439 -1.99435 D12 -0.19370 0.00049 0.00000 0.02898 0.02932 -0.16438 D13 0.26045 0.00096 0.00000 0.03068 0.03048 0.29093 D14 2.99110 -0.00144 0.00000 -0.06939 -0.06906 2.92204 D15 -1.62042 -0.00025 0.00000 -0.01314 -0.01316 -1.63357 D16 3.11058 -0.00024 0.00000 -0.00960 -0.00944 3.10114 D17 -0.44195 -0.00265 0.00000 -0.10967 -0.10898 -0.55094 D18 1.22971 -0.00146 0.00000 -0.05342 -0.05308 1.17664 D19 2.21070 0.00127 0.00000 0.05607 0.05584 2.26655 D20 -1.34183 -0.00113 0.00000 -0.04400 -0.04370 -1.38553 D21 0.32984 0.00005 0.00000 0.01224 0.01220 0.34204 D22 1.83741 0.00139 0.00000 0.06101 0.06046 1.89787 D23 -1.71513 -0.00101 0.00000 -0.03906 -0.03908 -1.75421 D24 -0.04346 0.00018 0.00000 0.01718 0.01682 -0.02664 D25 -2.41904 -0.00019 0.00000 -0.00277 -0.00287 -2.42191 D26 2.45177 -0.00026 0.00000 -0.01070 -0.01090 2.44087 D27 -3.04459 -0.00042 0.00000 -0.02315 -0.02337 -3.06796 D28 -1.79910 0.00022 0.00000 0.02299 0.02305 -1.77605 D29 3.07171 0.00015 0.00000 0.01505 0.01502 3.08673 D30 -2.42465 -0.00002 0.00000 0.00260 0.00255 -2.42210 D31 3.06738 0.00015 0.00000 0.01432 0.01431 3.08169 D32 1.65501 0.00008 0.00000 0.00638 0.00627 1.66128 D33 2.44183 -0.00009 0.00000 -0.00607 -0.00620 2.43564 D34 -2.51752 0.00012 0.00000 0.01354 0.01390 -2.50362 D35 -1.49582 0.00019 0.00000 0.01652 0.01664 -1.47918 D36 -1.94039 0.00026 0.00000 0.00515 0.00553 -1.93486 D37 1.61541 0.00038 0.00000 0.01749 0.01812 1.63353 D38 2.63711 0.00046 0.00000 0.02047 0.02086 2.65797 D39 2.19254 0.00052 0.00000 0.00910 0.00974 2.20228 D40 1.98390 0.00019 0.00000 0.01414 0.01448 1.99837 D41 3.00559 0.00026 0.00000 0.01712 0.01722 3.02281 D42 2.56103 0.00033 0.00000 0.00575 0.00611 2.56713 D43 2.44113 0.00020 0.00000 0.01408 0.01440 2.45553 D44 -2.82036 0.00028 0.00000 0.01706 0.01714 -2.80322 D45 3.01826 0.00034 0.00000 0.00570 0.00603 3.02429 D46 1.47115 -0.00046 0.00000 -0.02110 -0.02117 1.44999 D47 2.50569 -0.00047 0.00000 -0.02241 -0.02258 2.48311 D48 2.11138 -0.00088 0.00000 -0.04140 -0.04158 2.06980 D49 -2.67033 -0.00048 0.00000 -0.02084 -0.02089 -2.69121 D50 -1.63579 -0.00049 0.00000 -0.02215 -0.02230 -1.65809 D51 -2.03010 -0.00090 0.00000 -0.04114 -0.04130 -2.07140 D52 3.11479 0.00021 0.00000 0.01345 0.01332 3.12812 D53 -2.13385 0.00020 0.00000 0.01214 0.01191 -2.12194 D54 -2.52816 -0.00022 0.00000 -0.00685 -0.00709 -2.53525 D55 2.64890 0.00016 0.00000 0.01412 0.01392 2.66282 D56 -2.59974 0.00014 0.00000 0.01281 0.01250 -2.58724 D57 -2.99405 -0.00027 0.00000 -0.00619 -0.00649 -3.00055 D58 2.57008 0.00040 0.00000 0.00644 0.00674 2.57681 D59 3.02977 0.00040 0.00000 0.00533 0.00561 3.03538 D60 -1.92657 0.00036 0.00000 0.00433 0.00456 -1.92201 D61 2.20232 0.00063 0.00000 0.00990 0.01052 2.21283 D62 1.99598 0.00006 0.00000 0.01025 0.01053 2.00651 D63 2.45567 0.00006 0.00000 0.00914 0.00941 2.46508 D64 -2.50066 0.00002 0.00000 0.00814 0.00836 -2.49231 D65 1.62822 0.00029 0.00000 0.01371 0.01431 1.64253 D66 3.01107 0.00029 0.00000 0.01688 0.01695 3.02802 D67 -2.81242 0.00029 0.00000 0.01578 0.01582 -2.79660 D68 -1.48558 0.00025 0.00000 0.01478 0.01478 -1.47080 D69 2.64331 0.00052 0.00000 0.02034 0.02073 2.66404 D70 -2.08561 -0.00034 0.00000 -0.00096 -0.00079 -2.08640 D71 -0.86810 0.00005 0.00000 0.00651 0.00616 -0.86194 D72 -2.53766 -0.00022 0.00000 -0.00395 -0.00416 -2.54182 D73 -3.00601 -0.00024 0.00000 -0.00309 -0.00331 -3.00932 D74 2.08555 -0.00057 0.00000 -0.03007 -0.03016 2.05539 D75 -2.04029 -0.00092 0.00000 -0.03826 -0.03845 -2.07875 D76 3.11066 0.00018 0.00000 0.01438 0.01420 3.12486 D77 2.64230 0.00016 0.00000 0.01524 0.01506 2.65736 D78 1.45068 -0.00017 0.00000 -0.01175 -0.01179 1.43889 D79 -2.67517 -0.00052 0.00000 -0.01994 -0.02009 -2.69525 D80 -2.14095 0.00021 0.00000 0.01502 0.01477 -2.12618 D81 -2.60930 0.00019 0.00000 0.01588 0.01563 -2.59368 D82 2.48226 -0.00014 0.00000 -0.01110 -0.01123 2.47103 D83 -1.64359 -0.00049 0.00000 -0.01929 -0.01952 -1.66311 D84 1.96528 0.00036 0.00000 0.01893 0.01863 1.98391 D85 0.98257 -0.00055 0.00000 -0.02898 -0.02868 0.95389 D86 -0.53342 0.00057 0.00000 0.02566 0.02636 -0.50707 D87 1.27207 0.00066 0.00000 0.03703 0.03682 1.30889 D88 -2.26664 -0.00131 0.00000 -0.06104 -0.06067 -2.32731 D89 -0.19289 0.00056 0.00000 0.02814 0.02864 -0.16425 D90 1.61261 0.00065 0.00000 0.03950 0.03911 1.65171 D91 -1.92611 -0.00132 0.00000 -0.05857 -0.05839 -1.98449 D92 1.49961 0.00037 0.00000 0.02493 0.02550 1.52511 D93 -2.97808 0.00046 0.00000 0.03630 0.03596 -2.94211 D94 -0.23361 -0.00151 0.00000 -0.06177 -0.06153 -0.29513 D95 -1.38193 0.00194 0.00000 0.08046 0.08070 -1.30123 D96 0.42357 0.00203 0.00000 0.09183 0.09116 0.51473 D97 -3.11515 0.00007 0.00000 -0.00624 -0.00633 -3.12148 D98 0.33031 0.00004 0.00000 0.01213 0.01210 0.34242 D99 2.20712 0.00124 0.00000 0.05656 0.05637 2.26350 D100 -1.34693 -0.00117 0.00000 -0.04289 -0.04254 -1.38947 D101 -0.04610 0.00021 0.00000 0.01795 0.01756 -0.02854 D102 1.83072 0.00141 0.00000 0.06237 0.06182 1.89254 D103 -1.72334 -0.00100 0.00000 -0.03708 -0.03709 -1.76043 D104 -1.64752 0.00014 0.00000 0.00068 0.00072 -1.64680 D105 0.22930 0.00134 0.00000 0.04510 0.04498 0.27428 D106 2.95843 -0.00107 0.00000 -0.05435 -0.05393 2.90450 D107 1.23292 -0.00145 0.00000 -0.05490 -0.05450 1.17842 D108 3.10973 -0.00025 0.00000 -0.01048 -0.01023 3.09950 D109 -0.44432 -0.00267 0.00000 -0.10993 -0.10914 -0.55347 Item Value Threshold Converged? Maximum Force 0.002889 0.000450 NO RMS Force 0.000762 0.000300 NO Maximum Displacement 0.086342 0.001800 NO RMS Displacement 0.014157 0.001200 NO Predicted change in Energy=-4.080229D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.293260 -2.388787 0.499080 2 1 0 -8.236404 -1.359371 0.806050 3 6 0 -7.130141 -3.138108 0.518584 4 1 0 -7.127726 -4.115068 0.073005 5 6 0 -9.532175 -3.009288 0.479775 6 1 0 -10.423572 -2.408866 0.502679 7 1 0 -6.173883 -2.648542 0.545930 8 1 0 -9.636802 -3.958068 -0.010978 9 6 0 -8.405007 -4.487304 2.433417 10 1 0 -8.394544 -5.522239 2.140354 11 6 0 -7.200076 -3.808356 2.477046 12 1 0 -7.156409 -2.839635 2.938701 13 6 0 -9.606753 -3.798663 2.388916 14 1 0 -10.526251 -4.351215 2.316138 15 1 0 -6.276247 -4.357775 2.492506 16 1 0 -9.687471 -2.846096 2.876887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075714 0.000000 3 C 1.383730 2.114322 0.000000 4 H 2.126042 3.059475 1.073777 0.000000 5 C 1.385750 2.123135 2.405799 2.677608 0.000000 6 H 2.130410 2.444827 3.373239 3.736088 1.074998 7 H 2.135750 2.446143 1.074641 1.812229 3.378260 8 H 2.127888 3.062985 2.690004 2.515386 1.073298 9 C 2.856208 3.529974 2.666871 2.709530 2.696619 10 H 3.538723 4.374340 3.148482 2.803372 3.219728 11 C 2.668816 3.140658 2.071158 2.424607 3.172741 12 H 2.729001 2.811720 2.438594 3.136840 3.423356 13 C 2.698981 3.214571 3.173024 3.407218 2.067243 14 H 3.484118 4.058928 4.029441 4.078896 2.482174 15 H 3.452391 3.959391 2.472467 2.576414 4.058395 16 H 2.794087 2.933311 3.490960 4.003041 2.407674 6 7 8 9 10 6 H 0.000000 7 H 4.256663 0.000000 8 H 1.811871 3.743904 0.000000 9 C 3.481703 3.452763 2.787916 0.000000 10 H 4.061038 3.966316 2.935654 1.075679 0.000000 11 C 4.030835 2.475368 3.485730 1.383739 2.116013 12 H 4.098064 2.593690 4.012961 2.128174 3.060507 13 C 2.481254 4.062508 2.405370 1.385785 2.121779 14 H 2.659304 4.997584 2.522133 2.128838 2.438519 15 H 4.995795 2.592511 4.209576 2.133516 2.442779 16 H 2.523862 4.221100 3.094966 2.129540 3.062006 11 12 13 14 15 11 C 0.000000 12 H 1.073989 0.000000 13 C 2.408310 2.688157 0.000000 14 H 3.374023 3.745437 1.075215 0.000000 15 H 1.074970 1.810670 3.378700 4.253668 0.000000 16 H 2.696841 2.531825 1.073320 1.812009 3.750916 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 1.398004 -0.013655 0.298153 2 1 0 1.744180 -0.049264 1.316021 3 6 0 0.993099 -1.197654 -0.292531 4 1 0 0.792485 -1.216190 -1.347238 5 6 0 1.008942 1.207264 -0.229381 6 1 0 1.303485 2.114423 0.266531 7 1 0 1.289385 -2.140043 0.130516 8 1 0 0.857423 1.297662 -1.288078 9 6 0 -1.395528 -0.011636 -0.296905 10 1 0 -1.753707 -0.043814 -1.310689 11 6 0 -0.993833 -1.197572 0.292104 12 1 0 -0.809357 -1.225734 1.349756 13 6 0 -1.006724 1.209890 0.229503 14 1 0 -1.300946 2.114941 -0.270901 15 1 0 -1.288998 -2.136688 -0.139752 16 1 0 -0.857710 1.304880 1.288175 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5849246 3.9886312 2.4682844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4682278189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618004576 A.U. after 13 cycles Convg = 0.1454D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000454230 0.000871038 -0.005895611 2 1 -0.000651058 0.000449241 -0.001580093 3 6 -0.000357093 0.000702922 0.007498547 4 1 0.001144010 0.001410099 -0.001939536 5 6 0.000248136 -0.000859153 0.006841116 6 1 -0.000376742 -0.000490713 -0.001255943 7 1 0.000037008 0.000305317 -0.001254019 8 1 -0.000502038 0.001214857 -0.002209639 9 6 -0.000406328 -0.001105092 0.007363787 10 1 -0.000382717 -0.000119822 0.000561956 11 6 0.000452055 -0.001440816 -0.006751072 12 1 0.000494351 -0.000990851 0.000715997 13 6 0.000861603 0.000658870 -0.006802047 14 1 -0.000407490 0.000688306 0.001351653 15 1 -0.000121549 -0.000281161 0.001482596 16 1 -0.000486377 -0.001013043 0.001872310 ------------------------------------------------------------------- Cartesian Forces: Max 0.007498547 RMS 0.002595061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001156932 RMS 0.000344766 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02519 0.00287 0.00516 0.00650 0.00779 Eigenvalues --- 0.00795 0.00925 0.00972 0.01100 0.01169 Eigenvalues --- 0.01202 0.01210 0.01213 0.01235 0.01440 Eigenvalues --- 0.01474 0.01623 0.01955 0.02051 0.02595 Eigenvalues --- 0.03191 0.03516 0.03628 0.04736 0.05708 Eigenvalues --- 0.06011 0.06154 0.07222 0.18214 0.22529 Eigenvalues --- 0.23869 0.26354 0.26752 0.27449 0.28533 Eigenvalues --- 0.29133 0.31532 0.31609 0.32250 0.33799 Eigenvalues --- 0.39039 0.39085 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R23 R24 1 0.30536 -0.30451 -0.18886 -0.17845 0.17166 R16 R13 R14 R26 R22 1 0.17140 0.16861 0.16680 -0.13746 -0.13211 RFO step: Lambda0=2.069306583D-06 Lambda=-2.04232434D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01403942 RMS(Int)= 0.00046005 Iteration 2 RMS(Cart)= 0.00023247 RMS(Int)= 0.00033351 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00033351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03280 -0.00006 0.00000 0.00033 0.00033 2.03313 R2 2.61487 0.00009 0.00000 0.00819 0.00880 2.62367 R3 2.61869 0.00021 0.00000 0.00663 0.00696 2.62565 R4 5.39745 0.00093 0.00000 0.04883 0.04871 5.44616 R5 5.04333 0.00036 0.00000 0.00587 0.00520 5.04853 R6 5.15707 0.00046 0.00000 0.03767 0.03770 5.19476 R7 5.10033 0.00012 0.00000 -0.01741 -0.01753 5.08280 R8 5.28006 0.00059 0.00000 0.00952 0.00969 5.28975 R9 2.02915 0.00000 0.00000 0.00093 0.00110 2.03025 R10 2.03078 0.00002 0.00000 0.00141 0.00159 2.03236 R11 5.03965 0.00027 0.00000 0.00867 0.00803 5.04769 R12 3.91392 -0.00070 0.00000 -0.08058 -0.08065 3.83327 R13 4.60828 -0.00071 0.00000 -0.07330 -0.07325 4.53503 R14 4.67228 0.00008 0.00000 -0.01616 -0.01631 4.65598 R15 5.12027 0.00084 0.00000 0.06861 0.06862 5.18889 R16 4.58184 -0.00043 0.00000 -0.04916 -0.04921 4.53263 R17 2.03145 0.00005 0.00000 0.00166 0.00170 2.03315 R18 2.02824 -0.00006 0.00000 0.00216 0.00236 2.03060 R19 5.09587 0.00019 0.00000 -0.01207 -0.01217 5.08370 R20 3.90652 -0.00076 0.00000 -0.06953 -0.06953 3.83700 R21 4.69063 -0.00022 0.00000 -0.03407 -0.03403 4.65659 R22 4.54984 -0.00024 0.00000 -0.02377 -0.02379 4.52606 R23 4.68889 -0.00017 0.00000 -0.03230 -0.03222 4.65667 R24 4.67777 0.00003 0.00000 -0.02056 -0.02056 4.65721 R25 5.26840 0.00074 0.00000 0.02105 0.02119 5.28959 R26 4.54549 -0.00019 0.00000 -0.01939 -0.01946 4.52603 R27 2.03274 -0.00004 0.00000 0.00033 0.00033 2.03306 R28 2.61489 0.00003 0.00000 0.00869 0.00930 2.62419 R29 2.61875 0.00018 0.00000 0.00653 0.00693 2.62569 R30 2.02955 0.00005 0.00000 0.00006 0.00005 2.02960 R31 2.03140 -0.00009 0.00000 0.00125 0.00150 2.03290 R32 2.03186 0.00000 0.00000 0.00148 0.00154 2.03340 R33 2.02828 -0.00006 0.00000 0.00200 0.00217 2.03045 A1 2.05982 0.00004 0.00000 0.00282 0.00334 2.06316 A2 2.07114 -0.00012 0.00000 -0.00544 -0.00511 2.06603 A3 2.10820 0.00021 0.00000 0.02361 0.02337 2.13157 A4 1.85029 0.00041 0.00000 0.03947 0.03926 1.88956 A5 1.45149 0.00043 0.00000 0.04134 0.04118 1.49267 A6 1.90265 0.00019 0.00000 0.01497 0.01483 1.91749 A7 1.51091 0.00024 0.00000 0.01443 0.01461 1.52552 A8 2.10507 -0.00005 0.00000 -0.00436 -0.00553 2.09954 A9 1.68739 -0.00025 0.00000 -0.01458 -0.01495 1.67244 A10 1.89526 -0.00040 0.00000 -0.02661 -0.02695 1.86832 A11 1.70960 -0.00032 0.00000 -0.02301 -0.02298 1.68662 A12 1.88696 -0.00038 0.00000 -0.02107 -0.02124 1.86571 A13 0.78058 -0.00016 0.00000 -0.00781 -0.00778 0.77280 A14 0.77258 -0.00014 0.00000 -0.00498 -0.00505 0.76752 A15 0.93047 -0.00001 0.00000 0.00215 0.00206 0.93253 A16 1.03167 -0.00005 0.00000 0.00190 0.00181 1.03348 A17 1.03617 -0.00005 0.00000 0.00000 -0.00009 1.03608 A18 0.95214 -0.00006 0.00000 0.00071 0.00062 0.95276 A19 2.08144 -0.00013 0.00000 -0.00920 -0.01028 2.07115 A20 2.09628 0.00000 0.00000 -0.01016 -0.01112 2.08516 A21 2.17570 0.00039 0.00000 0.03488 0.03437 2.21008 A22 2.00760 -0.00032 0.00000 -0.01758 -0.01897 1.98863 A23 2.12140 0.00020 0.00000 0.02011 0.01984 2.14124 A24 1.45221 0.00011 0.00000 0.00171 0.00210 1.45431 A25 2.26215 0.00033 0.00000 0.02893 0.02876 2.29091 A26 1.49931 0.00034 0.00000 0.01426 0.01455 1.51386 A27 1.46771 0.00035 0.00000 0.03553 0.03546 1.50317 A28 0.85556 -0.00003 0.00000 0.00340 0.00328 0.85884 A29 0.85304 -0.00004 0.00000 0.00014 0.00007 0.85310 A30 0.75508 0.00000 0.00000 0.00413 0.00386 0.75895 A31 2.08398 0.00000 0.00000 -0.00668 -0.00745 2.07653 A32 2.08214 -0.00018 0.00000 -0.00624 -0.00697 2.07517 A33 2.20163 0.00033 0.00000 0.02290 0.02268 2.22431 A34 2.00716 -0.00029 0.00000 -0.01731 -0.01783 1.98932 A35 2.26179 0.00028 0.00000 0.01917 0.01914 2.28092 A36 1.52489 0.00014 0.00000 0.00509 0.00539 1.53028 A37 1.45800 0.00034 0.00000 0.02135 0.02143 1.47943 A38 1.39116 0.00035 0.00000 0.02729 0.02729 1.41845 A39 2.10466 0.00030 0.00000 0.02678 0.02674 2.13140 A40 0.84344 0.00004 0.00000 0.00415 0.00404 0.84747 A41 0.85371 -0.00004 0.00000 0.00270 0.00265 0.85636 A42 0.75865 -0.00004 0.00000 0.00138 0.00128 0.75993 A43 0.78221 -0.00015 0.00000 -0.00949 -0.00950 0.77271 A44 0.77277 -0.00014 0.00000 -0.00538 -0.00544 0.76733 A45 2.11999 0.00008 0.00000 0.01483 0.01463 2.13462 A46 0.93023 0.00000 0.00000 0.00198 0.00188 0.93210 A47 1.03053 -0.00005 0.00000 0.00209 0.00197 1.03250 A48 1.86135 0.00024 0.00000 0.03088 0.03067 1.89202 A49 1.71135 -0.00033 0.00000 -0.02521 -0.02518 1.68617 A50 1.03633 -0.00004 0.00000 -0.00125 -0.00139 1.03494 A51 0.95009 -0.00005 0.00000 0.00070 0.00058 0.95068 A52 1.46083 0.00029 0.00000 0.03404 0.03394 1.49477 A53 1.88868 -0.00039 0.00000 -0.02409 -0.02435 1.86433 A54 1.91137 0.00010 0.00000 0.00851 0.00840 1.91976 A55 1.68896 -0.00020 0.00000 -0.01587 -0.01623 1.67273 A56 1.51884 0.00016 0.00000 0.00886 0.00896 1.52780 A57 1.89573 -0.00037 0.00000 -0.02760 -0.02793 1.86780 A58 2.06258 -0.00009 0.00000 0.00004 0.00041 2.06299 A59 2.06894 -0.00008 0.00000 -0.00328 -0.00309 2.06585 A60 2.10868 0.00000 0.00000 -0.00687 -0.00807 2.10061 A61 0.85616 -0.00003 0.00000 0.00234 0.00222 0.85837 A62 0.85317 -0.00002 0.00000 0.00024 0.00019 0.85336 A63 2.25821 0.00039 0.00000 0.03163 0.03149 2.28970 A64 0.75741 -0.00004 0.00000 0.00183 0.00150 0.75892 A65 2.14016 -0.00002 0.00000 0.00351 0.00320 2.14336 A66 1.49468 0.00037 0.00000 0.01739 0.01776 1.51245 A67 2.17279 0.00040 0.00000 0.03683 0.03633 2.20912 A68 1.46647 -0.00002 0.00000 -0.01058 -0.01023 1.45624 A69 1.46502 0.00039 0.00000 0.03759 0.03746 1.50248 A70 2.08464 -0.00026 0.00000 -0.01083 -0.01144 2.07320 A71 2.09211 0.00004 0.00000 -0.00827 -0.00942 2.08270 A72 2.00411 -0.00017 0.00000 -0.01404 -0.01499 1.98912 A73 0.84374 0.00005 0.00000 0.00420 0.00409 0.84783 A74 0.85275 -0.00002 0.00000 0.00355 0.00349 0.85624 A75 2.26170 0.00028 0.00000 0.01927 0.01918 2.28089 A76 0.75910 -0.00004 0.00000 0.00092 0.00080 0.75989 A77 2.19966 0.00038 0.00000 0.02525 0.02506 2.22472 A78 1.52565 0.00012 0.00000 0.00427 0.00455 1.53020 A79 1.39362 0.00032 0.00000 0.02493 0.02494 1.41857 A80 1.45829 0.00033 0.00000 0.02092 0.02098 1.47927 A81 2.10770 0.00027 0.00000 0.02386 0.02380 2.13150 A82 2.08106 0.00002 0.00000 -0.00485 -0.00571 2.07535 A83 2.08477 -0.00021 0.00000 -0.00799 -0.00866 2.07612 A84 2.00705 -0.00028 0.00000 -0.01721 -0.01767 1.98937 D1 -2.97398 0.00069 0.00000 0.06932 0.06897 -2.90501 D2 -0.31589 -0.00044 0.00000 -0.02083 -0.02068 -0.33657 D3 1.51408 0.00037 0.00000 0.04905 0.04946 1.56354 D4 0.49690 0.00116 0.00000 0.09393 0.09368 0.59058 D5 -3.12819 0.00002 0.00000 0.00378 0.00403 -3.12416 D6 -1.29822 0.00083 0.00000 0.07366 0.07417 -1.22405 D7 1.28959 0.00060 0.00000 0.05975 0.05963 1.34921 D8 -2.33551 -0.00053 0.00000 -0.03040 -0.03002 -2.36553 D9 -0.50553 0.00028 0.00000 0.03948 0.04011 -0.46542 D10 1.63074 0.00062 0.00000 0.06609 0.06565 1.69639 D11 -1.99435 -0.00052 0.00000 -0.02406 -0.02400 -2.01835 D12 -0.16438 0.00029 0.00000 0.04582 0.04614 -0.11824 D13 0.29093 0.00036 0.00000 0.01645 0.01633 0.30726 D14 2.92204 -0.00072 0.00000 -0.05367 -0.05344 2.86860 D15 -1.63357 -0.00014 0.00000 -0.00459 -0.00439 -1.63797 D16 3.10114 -0.00007 0.00000 -0.00678 -0.00686 3.09428 D17 -0.55094 -0.00115 0.00000 -0.07691 -0.07662 -0.62756 D18 1.17664 -0.00058 0.00000 -0.02783 -0.02758 1.14906 D19 2.26655 0.00059 0.00000 0.04678 0.04653 2.31307 D20 -1.38553 -0.00049 0.00000 -0.02334 -0.02324 -1.40877 D21 0.34204 0.00009 0.00000 0.02573 0.02581 0.36785 D22 1.89787 0.00062 0.00000 0.05204 0.05162 1.94948 D23 -1.75421 -0.00046 0.00000 -0.01808 -0.01815 -1.77236 D24 -0.02664 0.00012 0.00000 0.03100 0.03090 0.00426 D25 -2.42191 -0.00002 0.00000 0.00044 0.00030 -2.42161 D26 2.44087 -0.00020 0.00000 -0.01377 -0.01396 2.42691 D27 -3.06796 -0.00025 0.00000 -0.03390 -0.03412 -3.10208 D28 -1.77605 0.00027 0.00000 0.03680 0.03680 -1.73924 D29 3.08673 0.00010 0.00000 0.02260 0.02254 3.10927 D30 -2.42210 0.00004 0.00000 0.00247 0.00238 -2.41971 D31 3.08169 0.00011 0.00000 0.02434 0.02430 3.10600 D32 1.66128 -0.00007 0.00000 0.01013 0.01004 1.67133 D33 2.43564 -0.00012 0.00000 -0.01000 -0.01011 2.42552 D34 -2.50362 0.00018 0.00000 0.02170 0.02215 -2.48146 D35 -1.47918 0.00014 0.00000 0.02302 0.02309 -1.45609 D36 -1.93486 0.00014 0.00000 -0.00801 -0.00773 -1.94259 D37 1.63353 0.00031 0.00000 0.02372 0.02432 1.65785 D38 2.65797 0.00027 0.00000 0.02504 0.02526 2.68322 D39 2.20228 0.00027 0.00000 -0.00599 -0.00557 2.19672 D40 1.99837 0.00022 0.00000 0.03029 0.03048 2.02885 D41 3.02281 0.00018 0.00000 0.03161 0.03141 3.05422 D42 2.56713 0.00018 0.00000 0.00058 0.00059 2.56772 D43 2.45553 0.00018 0.00000 0.03004 0.03025 2.48578 D44 -2.80322 0.00014 0.00000 0.03136 0.03118 -2.77204 D45 3.02429 0.00014 0.00000 0.00033 0.00036 3.02465 D46 1.44999 -0.00023 0.00000 -0.01849 -0.01849 1.43150 D47 2.48311 -0.00031 0.00000 -0.02105 -0.02112 2.46199 D48 2.06980 -0.00050 0.00000 -0.04636 -0.04646 2.02334 D49 -2.69121 -0.00023 0.00000 -0.01701 -0.01677 -2.70799 D50 -1.65809 -0.00031 0.00000 -0.01957 -0.01941 -1.67750 D51 -2.07140 -0.00050 0.00000 -0.04488 -0.04475 -2.11615 D52 3.12812 0.00014 0.00000 0.02175 0.02159 -3.13348 D53 -2.12194 0.00007 0.00000 0.01919 0.01895 -2.10299 D54 -2.53525 -0.00012 0.00000 -0.00612 -0.00639 -2.54164 D55 2.66282 0.00015 0.00000 0.02399 0.02383 2.68665 D56 -2.58724 0.00007 0.00000 0.02143 0.02120 -2.56604 D57 -3.00055 -0.00012 0.00000 -0.00388 -0.00414 -3.00469 D58 2.57681 0.00017 0.00000 -0.00366 -0.00370 2.57312 D59 3.03538 0.00012 0.00000 -0.00490 -0.00492 3.03046 D60 -1.92201 0.00013 0.00000 -0.01424 -0.01410 -1.93611 D61 2.21283 0.00028 0.00000 -0.01052 -0.01008 2.20275 D62 2.00651 0.00014 0.00000 0.02511 0.02523 2.03175 D63 2.46508 0.00009 0.00000 0.02386 0.02401 2.48909 D64 -2.49231 0.00010 0.00000 0.01453 0.01483 -2.47748 D65 1.64253 0.00025 0.00000 0.01825 0.01885 1.66138 D66 3.02802 0.00018 0.00000 0.02920 0.02903 3.05705 D67 -2.79660 0.00013 0.00000 0.02796 0.02781 -2.76879 D68 -1.47080 0.00014 0.00000 0.01862 0.01863 -1.45217 D69 2.66404 0.00029 0.00000 0.02234 0.02265 2.68669 D70 -2.08640 0.00000 0.00000 0.01893 0.01888 -2.06752 D71 -0.86194 -0.00007 0.00000 -0.00956 -0.00958 -0.87152 D72 -2.54182 -0.00011 0.00000 -0.00180 -0.00208 -2.54390 D73 -3.00932 -0.00007 0.00000 0.00151 0.00131 -3.00800 D74 2.05539 -0.00034 0.00000 -0.03571 -0.03574 2.01965 D75 -2.07875 -0.00051 0.00000 -0.04043 -0.04033 -2.11907 D76 3.12486 0.00013 0.00000 0.02364 0.02343 -3.13489 D77 2.65736 0.00017 0.00000 0.02696 0.02682 2.68418 D78 1.43889 -0.00010 0.00000 -0.01026 -0.01024 1.42865 D79 -2.69525 -0.00026 0.00000 -0.01499 -0.01482 -2.71007 D80 -2.12618 0.00007 0.00000 0.02221 0.02194 -2.10424 D81 -2.59368 0.00011 0.00000 0.02552 0.02533 -2.56835 D82 2.47103 -0.00016 0.00000 -0.01170 -0.01173 2.45930 D83 -1.66311 -0.00032 0.00000 -0.01642 -0.01631 -1.67942 D84 1.98391 0.00012 0.00000 0.01893 0.01877 2.00268 D85 0.95389 -0.00022 0.00000 -0.02686 -0.02670 0.92719 D86 -0.50707 0.00033 0.00000 0.04022 0.04098 -0.46609 D87 1.30889 0.00037 0.00000 0.04365 0.04359 1.35248 D88 -2.32731 -0.00057 0.00000 -0.03496 -0.03464 -2.36195 D89 -0.16425 0.00034 0.00000 0.04535 0.04583 -0.11842 D90 1.65171 0.00039 0.00000 0.04878 0.04844 1.70016 D91 -1.98449 -0.00055 0.00000 -0.02983 -0.02979 -2.01428 D92 1.52511 0.00028 0.00000 0.04003 0.04061 1.56572 D93 -2.94211 0.00033 0.00000 0.04347 0.04322 -2.89889 D94 -0.29513 -0.00061 0.00000 -0.03514 -0.03501 -0.33014 D95 -1.30123 0.00090 0.00000 0.07661 0.07716 -1.22407 D96 0.51473 0.00095 0.00000 0.08005 0.07977 0.59451 D97 -3.12148 0.00001 0.00000 0.00143 0.00154 -3.11993 D98 0.34242 0.00006 0.00000 0.02528 0.02533 0.36775 D99 2.26350 0.00059 0.00000 0.04873 0.04849 2.31199 D100 -1.38947 -0.00049 0.00000 -0.02083 -0.02072 -1.41019 D101 -0.02854 0.00011 0.00000 0.03189 0.03177 0.00323 D102 1.89254 0.00065 0.00000 0.05533 0.05493 1.94746 D103 -1.76043 -0.00043 0.00000 -0.01423 -0.01428 -1.77471 D104 -1.64680 0.00002 0.00000 0.00596 0.00615 -1.64065 D105 0.27428 0.00055 0.00000 0.02941 0.02931 0.30359 D106 2.90450 -0.00053 0.00000 -0.04015 -0.03990 2.86460 D107 1.17842 -0.00061 0.00000 -0.03016 -0.02984 1.14858 D108 3.09950 -0.00007 0.00000 -0.00672 -0.00669 3.09281 D109 -0.55347 -0.00115 0.00000 -0.07628 -0.07589 -0.62936 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.069897 0.001800 NO RMS Displacement 0.013987 0.001200 NO Predicted change in Energy=-1.210345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.297782 -2.383346 0.489114 2 1 0 -8.257006 -1.345319 0.769063 3 6 0 -7.125807 -3.125415 0.547645 4 1 0 -7.100040 -4.086811 0.068787 5 6 0 -9.532215 -3.021040 0.495754 6 1 0 -10.427285 -2.424045 0.494168 7 1 0 -6.177887 -2.617479 0.558007 8 1 0 -9.633626 -3.961478 -0.014092 9 6 0 -8.410980 -4.495497 2.446617 10 1 0 -8.415930 -5.535379 2.170795 11 6 0 -7.195749 -3.823503 2.450933 12 1 0 -7.136066 -2.865794 2.933370 13 6 0 -9.604495 -3.787753 2.374492 14 1 0 -10.530717 -4.333356 2.326852 15 1 0 -6.281163 -4.388744 2.486991 16 1 0 -9.679970 -2.842421 2.879595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 C 1.388387 2.120702 0.000000 4 H 2.124395 3.056916 1.074361 0.000000 5 C 1.389433 2.123416 2.409229 2.689544 0.000000 6 H 2.129898 2.439124 3.375579 3.743835 1.075897 7 H 2.133898 2.446563 1.075481 1.802398 3.379091 8 H 2.127956 3.058219 2.702537 2.538038 1.074547 9 C 2.881981 3.572327 2.671122 2.745844 2.690179 10 H 3.574539 4.421167 3.179145 2.871995 3.220832 11 C 2.671566 3.177475 2.028479 2.398564 3.150516 12 H 2.748950 2.872730 2.399832 3.114164 3.421638 13 C 2.689704 3.218480 3.149596 3.417310 2.030451 14 H 3.487954 4.065075 4.027172 4.114509 2.464163 15 H 3.475613 4.014682 2.463836 2.570882 4.050307 16 H 2.799213 2.953047 3.470133 4.013127 2.395086 6 7 8 9 10 6 H 0.000000 7 H 4.254277 0.000000 8 H 1.803309 3.751768 0.000000 9 C 3.488331 3.475702 2.799130 0.000000 10 H 4.066574 4.015478 2.955281 1.075852 0.000000 11 C 4.028677 2.464489 3.469674 1.388662 2.120812 12 H 4.120312 2.573348 4.015702 2.125621 3.057165 13 C 2.464204 4.051025 2.395071 1.389454 2.123294 14 H 2.648565 5.002017 2.534381 2.129300 2.437527 15 H 5.002171 2.620882 4.204401 2.132873 2.443765 16 H 2.534518 4.207726 3.102880 2.128489 3.058140 11 12 13 14 15 11 C 0.000000 12 H 1.074017 0.000000 13 C 2.410224 2.693602 0.000000 14 H 3.375998 3.747700 1.076030 0.000000 15 H 1.075763 1.802634 3.379110 4.252932 0.000000 16 H 2.705111 2.544579 1.074466 1.803381 3.754616 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 1.413191 -0.012670 0.281950 2 1 0 1.796348 -0.032153 1.287108 3 6 0 0.971616 -1.205174 -0.275330 4 1 0 0.796701 -1.245468 -1.334590 5 6 0 0.991196 1.203722 -0.240386 6 1 0 1.311269 2.114270 0.235019 7 1 0 1.293846 -2.139114 0.149621 8 1 0 0.849232 1.291815 -1.301865 9 6 0 -1.413242 -0.002132 -0.281060 10 1 0 -1.799582 -0.018598 -1.285015 11 6 0 -0.980680 -1.198671 0.275328 12 1 0 -0.807856 -1.243955 1.334381 13 6 0 -0.981527 1.211298 0.240277 14 1 0 -1.294903 2.123418 -0.236874 15 1 0 -1.309371 -2.128681 -0.153985 16 1 0 -0.839001 1.300221 1.301530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946806 4.0159051 2.4693374 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6379120750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619190013 A.U. after 12 cycles Convg = 0.5359D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000507384 -0.000630671 -0.000077651 2 1 -0.000140552 0.000034983 -0.000448937 3 6 -0.000052564 -0.000483226 0.000742549 4 1 0.000501041 0.000407599 -0.000394481 5 6 0.000273344 -0.000159181 0.000732831 6 1 -0.000119690 -0.000212590 -0.000172628 7 1 0.000012031 0.000390803 0.000402364 8 1 0.000040858 0.000361851 0.000027231 9 6 -0.000369332 0.000889858 0.000273138 10 1 -0.000141922 0.000014687 0.000241099 11 6 0.000012466 -0.000231624 -0.000964019 12 1 0.000348456 -0.000176282 0.000398425 13 6 0.000216901 -0.000063714 -0.000699976 14 1 -0.000092350 0.000315558 0.000234106 15 1 -0.000055875 -0.000167503 -0.000249972 16 1 0.000074572 -0.000290549 -0.000044081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964019 RMS 0.000373162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000239647 RMS 0.000075940 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02507 0.00248 0.00517 0.00663 0.00766 Eigenvalues --- 0.00786 0.00922 0.00970 0.01093 0.01164 Eigenvalues --- 0.01197 0.01199 0.01207 0.01227 0.01467 Eigenvalues --- 0.01503 0.01613 0.01948 0.02041 0.02602 Eigenvalues --- 0.03165 0.03497 0.03595 0.04706 0.05636 Eigenvalues --- 0.05915 0.06075 0.07066 0.18081 0.22461 Eigenvalues --- 0.23795 0.26299 0.26704 0.27151 0.28447 Eigenvalues --- 0.28987 0.31430 0.31508 0.32057 0.33694 Eigenvalues --- 0.39037 0.39080 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R23 R16 1 0.30854 -0.30537 -0.18866 -0.17819 0.17345 R24 R13 R14 R26 R22 1 0.17263 0.17026 0.16782 -0.13770 -0.13204 RFO step: Lambda0=2.391119657D-07 Lambda=-1.87739793D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01036773 RMS(Int)= 0.00016412 Iteration 2 RMS(Cart)= 0.00008117 RMS(Int)= 0.00009125 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00009 0.00000 0.00004 0.00004 2.03317 R2 2.62367 0.00010 0.00000 0.00222 0.00246 2.62613 R3 2.62565 -0.00012 0.00000 0.00054 0.00066 2.62631 R4 5.44616 -0.00016 0.00000 -0.00401 -0.00404 5.44212 R5 5.04853 -0.00004 0.00000 0.00373 0.00350 5.05203 R6 5.19476 0.00018 0.00000 0.03753 0.03742 5.23219 R7 5.08280 -0.00011 0.00000 -0.01652 -0.01657 5.06624 R8 5.28975 -0.00009 0.00000 -0.02322 -0.02325 5.26650 R9 2.03025 -0.00008 0.00000 0.00028 0.00034 2.03059 R10 2.03236 0.00017 0.00000 0.00011 0.00017 2.03253 R11 5.04769 -0.00009 0.00000 0.00416 0.00394 5.05163 R12 3.83327 -0.00016 0.00000 -0.01865 -0.01870 3.81457 R13 4.53503 -0.00002 0.00000 -0.01215 -0.01209 4.52294 R14 4.65598 -0.00012 0.00000 -0.01430 -0.01424 4.64173 R15 5.18889 0.00021 0.00000 0.04149 0.04138 5.23027 R16 4.53263 -0.00005 0.00000 -0.01075 -0.01071 4.52192 R17 2.03315 0.00000 0.00000 0.00041 0.00042 2.03357 R18 2.03060 -0.00024 0.00000 0.00018 0.00019 2.03079 R19 5.08370 -0.00014 0.00000 -0.01766 -0.01771 5.06600 R20 3.83700 -0.00006 0.00000 -0.01553 -0.01550 3.82149 R21 4.65659 -0.00003 0.00000 -0.01268 -0.01262 4.64397 R22 4.52606 -0.00008 0.00000 -0.00345 -0.00340 4.52266 R23 4.65667 -0.00002 0.00000 -0.01237 -0.01230 4.64437 R24 4.65721 -0.00008 0.00000 -0.01488 -0.01480 4.64241 R25 5.28959 -0.00008 0.00000 -0.02351 -0.02356 5.26603 R26 4.52603 -0.00007 0.00000 -0.00357 -0.00352 4.52250 R27 2.03306 -0.00008 0.00000 0.00009 0.00009 2.03315 R28 2.62419 -0.00003 0.00000 0.00177 0.00200 2.62619 R29 2.62569 -0.00012 0.00000 0.00031 0.00044 2.62612 R30 2.02960 0.00007 0.00000 0.00035 0.00039 2.02999 R31 2.03290 0.00005 0.00000 -0.00019 -0.00012 2.03278 R32 2.03340 -0.00005 0.00000 0.00025 0.00026 2.03366 R33 2.03045 -0.00022 0.00000 0.00019 0.00021 2.03065 A1 2.06316 0.00000 0.00000 -0.00015 -0.00004 2.06312 A2 2.06603 -0.00004 0.00000 -0.00293 -0.00291 2.06312 A3 2.13157 0.00002 0.00000 0.00563 0.00558 2.13716 A4 1.88956 0.00006 0.00000 0.01518 0.01514 1.90470 A5 1.49267 0.00006 0.00000 0.01680 0.01683 1.50949 A6 1.91749 0.00001 0.00000 -0.00390 -0.00392 1.91357 A7 1.52552 0.00004 0.00000 -0.00544 -0.00541 1.52011 A8 2.09954 0.00004 0.00000 0.00287 0.00272 2.10226 A9 1.67244 0.00000 0.00000 0.00387 0.00371 1.67615 A10 1.86832 -0.00005 0.00000 -0.00208 -0.00226 1.86606 A11 1.68662 0.00001 0.00000 -0.00462 -0.00466 1.68196 A12 1.86571 0.00003 0.00000 -0.00011 -0.00024 1.86547 A13 0.77280 0.00000 0.00000 -0.00197 -0.00193 0.77087 A14 0.76752 -0.00006 0.00000 0.00196 0.00199 0.76952 A15 0.93253 0.00002 0.00000 0.00233 0.00237 0.93490 A16 1.03348 -0.00001 0.00000 0.00380 0.00382 1.03730 A17 1.03608 0.00002 0.00000 0.00110 0.00114 1.03722 A18 0.95276 0.00001 0.00000 0.00303 0.00306 0.95582 A19 2.07115 0.00002 0.00000 0.00093 0.00097 2.07212 A20 2.08516 0.00001 0.00000 -0.00428 -0.00428 2.08088 A21 2.21008 0.00004 0.00000 0.01075 0.01040 2.22048 A22 1.98863 -0.00008 0.00000 -0.00439 -0.00450 1.98414 A23 2.14124 0.00009 0.00000 0.00313 0.00281 2.14405 A24 1.45431 0.00001 0.00000 -0.00952 -0.00941 1.44489 A25 2.29091 -0.00002 0.00000 0.00015 -0.00004 2.29086 A26 1.51386 -0.00007 0.00000 -0.01202 -0.01189 1.50197 A27 1.50317 -0.00001 0.00000 0.01058 0.01072 1.51389 A28 0.85884 0.00001 0.00000 0.00053 0.00062 0.85946 A29 0.85310 0.00004 0.00000 0.00038 0.00044 0.85355 A30 0.75895 0.00002 0.00000 0.00113 0.00112 0.76006 A31 2.07653 0.00004 0.00000 -0.00038 -0.00039 2.07614 A32 2.07517 -0.00005 0.00000 0.00071 0.00073 2.07590 A33 2.22431 0.00000 0.00000 0.00022 0.00004 2.22435 A34 1.98932 -0.00004 0.00000 -0.00304 -0.00302 1.98630 A35 2.28092 0.00001 0.00000 0.00408 0.00404 2.28496 A36 1.53028 -0.00002 0.00000 -0.00699 -0.00693 1.52336 A37 1.47943 0.00007 0.00000 0.00709 0.00713 1.48656 A38 1.41845 0.00010 0.00000 0.01114 0.01119 1.42964 A39 2.13140 0.00002 0.00000 0.00746 0.00741 2.13880 A40 0.84747 0.00000 0.00000 0.00329 0.00332 0.85080 A41 0.85636 -0.00006 0.00000 0.00243 0.00247 0.85884 A42 0.75993 -0.00006 0.00000 0.00073 0.00073 0.76066 A43 0.77271 0.00001 0.00000 -0.00169 -0.00165 0.77106 A44 0.76733 -0.00005 0.00000 0.00223 0.00226 0.76960 A45 2.13462 0.00000 0.00000 0.00180 0.00174 2.13637 A46 0.93210 0.00003 0.00000 0.00273 0.00277 0.93488 A47 1.03250 -0.00001 0.00000 0.00471 0.00474 1.03724 A48 1.89202 0.00001 0.00000 0.01190 0.01186 1.90388 A49 1.68617 0.00005 0.00000 -0.00405 -0.00411 1.68206 A50 1.03494 0.00003 0.00000 0.00225 0.00228 1.03722 A51 0.95068 0.00003 0.00000 0.00493 0.00496 0.95563 A52 1.49477 0.00004 0.00000 0.01360 0.01367 1.50844 A53 1.86433 0.00005 0.00000 0.00140 0.00123 1.86556 A54 1.91976 -0.00001 0.00000 -0.00689 -0.00692 1.91284 A55 1.67273 0.00003 0.00000 0.00376 0.00361 1.67634 A56 1.52780 0.00003 0.00000 -0.00848 -0.00847 1.51933 A57 1.86780 -0.00003 0.00000 -0.00148 -0.00164 1.86615 A58 2.06299 -0.00005 0.00000 -0.00043 -0.00032 2.06267 A59 2.06585 -0.00005 0.00000 -0.00293 -0.00292 2.06293 A60 2.10061 0.00010 0.00000 0.00219 0.00203 2.10264 A61 0.85837 0.00002 0.00000 0.00108 0.00117 0.85955 A62 0.85336 0.00007 0.00000 0.00006 0.00013 0.85349 A63 2.28970 0.00002 0.00000 0.00073 0.00057 2.29027 A64 0.75892 0.00001 0.00000 0.00119 0.00118 0.76009 A65 2.14336 0.00003 0.00000 0.00208 0.00178 2.14514 A66 1.51245 -0.00004 0.00000 -0.01134 -0.01123 1.50122 A67 2.20912 0.00008 0.00000 0.01135 0.01097 2.22009 A68 1.45624 -0.00002 0.00000 -0.01052 -0.01041 1.44584 A69 1.50248 -0.00001 0.00000 0.01091 0.01104 1.51352 A70 2.07320 -0.00003 0.00000 -0.00100 -0.00096 2.07225 A71 2.08270 0.00005 0.00000 -0.00214 -0.00216 2.08054 A72 1.98912 -0.00007 0.00000 -0.00467 -0.00478 1.98435 A73 0.84783 0.00000 0.00000 0.00285 0.00288 0.85071 A74 0.85624 -0.00006 0.00000 0.00259 0.00263 0.85887 A75 2.28089 0.00002 0.00000 0.00388 0.00382 2.28470 A76 0.75989 -0.00005 0.00000 0.00078 0.00078 0.76067 A77 2.22472 0.00000 0.00000 -0.00035 -0.00052 2.22420 A78 1.53020 -0.00001 0.00000 -0.00711 -0.00705 1.52315 A79 1.41857 0.00008 0.00000 0.01114 0.01119 1.42976 A80 1.47927 0.00009 0.00000 0.00702 0.00707 1.48633 A81 2.13150 0.00001 0.00000 0.00754 0.00749 2.13899 A82 2.07535 0.00006 0.00000 0.00100 0.00098 2.07633 A83 2.07612 -0.00007 0.00000 -0.00021 -0.00018 2.07593 A84 1.98937 -0.00005 0.00000 -0.00320 -0.00319 1.98618 D1 -2.90501 0.00018 0.00000 0.02768 0.02767 -2.87734 D2 -0.33657 0.00007 0.00000 0.01170 0.01173 -0.32484 D3 1.56354 0.00011 0.00000 0.03263 0.03273 1.59627 D4 0.59058 0.00018 0.00000 0.02893 0.02901 0.61959 D5 -3.12416 0.00007 0.00000 0.01295 0.01308 -3.11109 D6 -1.22405 0.00011 0.00000 0.03388 0.03407 -1.18998 D7 1.34921 0.00017 0.00000 0.02989 0.02997 1.37918 D8 -2.36553 0.00006 0.00000 0.01391 0.01404 -2.35150 D9 -0.46542 0.00010 0.00000 0.03484 0.03503 -0.43039 D10 1.69639 0.00016 0.00000 0.03542 0.03542 1.73182 D11 -2.01835 0.00005 0.00000 0.01944 0.01949 -1.99886 D12 -0.11824 0.00009 0.00000 0.04037 0.04048 -0.07776 D13 0.30726 0.00000 0.00000 0.00295 0.00294 0.31020 D14 2.86860 -0.00011 0.00000 -0.00304 -0.00300 2.86561 D15 -1.63797 -0.00002 0.00000 0.01394 0.01399 -1.62397 D16 3.09428 0.00000 0.00000 0.00225 0.00217 3.09645 D17 -0.62756 -0.00011 0.00000 -0.00374 -0.00376 -0.63132 D18 1.14906 -0.00001 0.00000 0.01324 0.01322 1.16228 D19 2.31307 0.00006 0.00000 0.01702 0.01694 2.33001 D20 -1.40877 -0.00005 0.00000 0.01103 0.01100 -1.39776 D21 0.36785 0.00005 0.00000 0.02802 0.02799 0.39584 D22 1.94948 0.00006 0.00000 0.02182 0.02178 1.97126 D23 -1.77236 -0.00005 0.00000 0.01583 0.01584 -1.75652 D24 0.00426 0.00005 0.00000 0.03282 0.03283 0.03709 D25 -2.42161 0.00003 0.00000 0.00127 0.00122 -2.42039 D26 2.42691 -0.00006 0.00000 -0.00662 -0.00665 2.42025 D27 -3.10208 -0.00009 0.00000 -0.02711 -0.02714 -3.12922 D28 -1.73924 0.00014 0.00000 0.02823 0.02819 -1.71105 D29 3.10927 0.00006 0.00000 0.02035 0.02032 3.12959 D30 -2.41971 0.00002 0.00000 -0.00015 -0.00017 -2.41988 D31 3.10600 0.00008 0.00000 0.02307 0.02304 3.12904 D32 1.67133 -0.00001 0.00000 0.01518 0.01516 1.68649 D33 2.42552 -0.00005 0.00000 -0.00531 -0.00532 2.42021 D34 -2.48146 0.00010 0.00000 0.01363 0.01369 -2.46777 D35 -1.45609 0.00007 0.00000 0.01474 0.01471 -1.44138 D36 -1.94259 -0.00005 0.00000 -0.02398 -0.02392 -1.96651 D37 1.65785 0.00012 0.00000 0.01370 0.01379 1.67164 D38 2.68322 0.00009 0.00000 0.01482 0.01481 2.69803 D39 2.19672 -0.00004 0.00000 -0.02391 -0.02381 2.17291 D40 2.02885 0.00013 0.00000 0.02857 0.02857 2.05742 D41 3.05422 0.00010 0.00000 0.02969 0.02959 3.08381 D42 2.56772 -0.00002 0.00000 -0.00904 -0.00904 2.55868 D43 2.48578 0.00010 0.00000 0.02928 0.02928 2.51506 D44 -2.77204 0.00007 0.00000 0.03040 0.03030 -2.74174 D45 3.02465 -0.00006 0.00000 -0.00833 -0.00832 3.01632 D46 1.43150 -0.00004 0.00000 -0.00107 -0.00102 1.43048 D47 2.46199 -0.00008 0.00000 -0.00266 -0.00264 2.45935 D48 2.02334 -0.00013 0.00000 -0.02642 -0.02640 1.99694 D49 -2.70799 -0.00004 0.00000 -0.00070 -0.00062 -2.70861 D50 -1.67750 -0.00008 0.00000 -0.00229 -0.00224 -1.67974 D51 -2.11615 -0.00012 0.00000 -0.02605 -0.02600 -2.14215 D52 -3.13348 0.00004 0.00000 0.02153 0.02147 -3.11201 D53 -2.10299 0.00000 0.00000 0.01994 0.01986 -2.08313 D54 -2.54164 -0.00005 0.00000 -0.00382 -0.00390 -2.54554 D55 2.68665 0.00004 0.00000 0.02422 0.02420 2.71085 D56 -2.56604 0.00000 0.00000 0.02263 0.02258 -2.54346 D57 -3.00469 -0.00005 0.00000 -0.00113 -0.00118 -3.00587 D58 2.57312 -0.00007 0.00000 -0.01334 -0.01332 2.55979 D59 3.03046 -0.00012 0.00000 -0.01295 -0.01293 3.01753 D60 -1.93611 -0.00009 0.00000 -0.02972 -0.02965 -1.96575 D61 2.20275 -0.00006 0.00000 -0.02875 -0.02864 2.17411 D62 2.03175 0.00008 0.00000 0.02639 0.02638 2.05813 D63 2.48909 0.00004 0.00000 0.02677 0.02677 2.51586 D64 -2.47748 0.00006 0.00000 0.01001 0.01005 -2.46742 D65 1.66138 0.00009 0.00000 0.01098 0.01106 1.67245 D66 3.05705 0.00008 0.00000 0.02754 0.02743 3.08449 D67 -2.76879 0.00004 0.00000 0.02792 0.02783 -2.74096 D68 -1.45217 0.00006 0.00000 0.01116 0.01111 -1.44106 D69 2.68669 0.00010 0.00000 0.01213 0.01212 2.69881 D70 -2.06752 0.00011 0.00000 0.02509 0.02504 -2.04248 D71 -0.87152 -0.00010 0.00000 -0.01952 -0.01946 -0.89098 D72 -2.54390 -0.00006 0.00000 -0.00162 -0.00171 -2.54561 D73 -3.00800 -0.00001 0.00000 0.00183 0.00178 -3.00622 D74 2.01965 -0.00009 0.00000 -0.02225 -0.02223 1.99742 D75 -2.11907 -0.00014 0.00000 -0.02332 -0.02327 -2.14234 D76 -3.13489 0.00002 0.00000 0.02274 0.02267 -3.11222 D77 2.68418 0.00006 0.00000 0.02619 0.02617 2.71035 D78 1.42865 -0.00002 0.00000 0.00211 0.00216 1.43081 D79 -2.71007 -0.00006 0.00000 0.00103 0.00112 -2.70896 D80 -2.10424 -0.00003 0.00000 0.02094 0.02085 -2.08339 D81 -2.56835 0.00001 0.00000 0.02440 0.02434 -2.54401 D82 2.45930 -0.00007 0.00000 0.00031 0.00034 2.45964 D83 -1.67942 -0.00011 0.00000 -0.00076 -0.00071 -1.68013 D84 2.00268 0.00002 0.00000 0.01562 0.01560 2.01828 D85 0.92719 0.00000 0.00000 -0.01491 -0.01487 0.91231 D86 -0.46609 0.00013 0.00000 0.03535 0.03556 -0.43053 D87 1.35248 0.00013 0.00000 0.02769 0.02776 1.38024 D88 -2.36195 0.00002 0.00000 0.01146 0.01157 -2.35038 D89 -0.11842 0.00012 0.00000 0.04051 0.04065 -0.07777 D90 1.70016 0.00012 0.00000 0.03284 0.03285 1.73301 D91 -2.01428 0.00001 0.00000 0.01661 0.01666 -1.99762 D92 1.56572 0.00011 0.00000 0.02938 0.02950 1.59522 D93 -2.89889 0.00012 0.00000 0.02171 0.02169 -2.87720 D94 -0.33014 0.00001 0.00000 0.00548 0.00551 -0.32463 D95 -1.22407 0.00014 0.00000 0.03369 0.03390 -1.19017 D96 0.59451 0.00014 0.00000 0.02603 0.02610 0.62060 D97 -3.11993 0.00003 0.00000 0.00980 0.00991 -3.11002 D98 0.36775 0.00001 0.00000 0.02794 0.02791 0.39566 D99 2.31199 0.00006 0.00000 0.01768 0.01759 2.32958 D100 -1.41019 -0.00005 0.00000 0.01217 0.01214 -1.39804 D101 0.00323 0.00003 0.00000 0.03337 0.03340 0.03662 D102 1.94746 0.00008 0.00000 0.02311 0.02308 1.97055 D103 -1.77471 -0.00003 0.00000 0.01760 0.01763 -1.75707 D104 -1.64065 -0.00002 0.00000 0.01743 0.01748 -1.62317 D105 0.30359 0.00003 0.00000 0.00717 0.00717 0.31075 D106 2.86460 -0.00008 0.00000 0.00167 0.00172 2.86632 D107 1.14858 -0.00004 0.00000 0.01361 0.01359 1.16217 D108 3.09281 0.00001 0.00000 0.00335 0.00328 3.09609 D109 -0.62936 -0.00010 0.00000 -0.00216 -0.00217 -0.63153 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.046612 0.001800 NO RMS Displacement 0.010365 0.001200 NO Predicted change in Energy=-9.913356D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.303176 -2.385987 0.487894 2 1 0 -8.274472 -1.345509 0.760222 3 6 0 -7.122573 -3.115830 0.556773 4 1 0 -7.075374 -4.069323 0.063556 5 6 0 -9.532932 -3.033394 0.495729 6 1 0 -10.432562 -2.443008 0.483875 7 1 0 -6.182663 -2.593362 0.577904 8 1 0 -9.626881 -3.977364 -0.009207 9 6 0 -8.416489 -4.493524 2.447219 10 1 0 -8.433935 -5.534103 2.174368 11 6 0 -7.193224 -3.834043 2.441942 12 1 0 -7.116148 -2.884874 2.939031 13 6 0 -9.604348 -3.775852 2.375394 14 1 0 -10.536246 -4.312824 2.338459 15 1 0 -6.285742 -4.411010 2.468743 16 1 0 -9.669954 -2.827373 2.876191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 C 1.389689 2.121862 0.000000 4 H 2.126307 3.056524 1.074542 0.000000 5 C 1.389783 2.121940 2.412540 2.701761 0.000000 6 H 2.130154 2.436848 3.378466 3.753969 1.076118 7 H 2.132529 2.442548 1.075570 1.799985 3.380042 8 H 2.128799 3.057399 2.708160 2.554200 1.074647 9 C 2.879844 3.574370 2.673209 2.767740 2.680809 10 H 3.573783 4.423749 3.191289 2.906337 3.206114 11 C 2.673417 3.192190 2.018584 2.392899 3.146906 12 H 2.768753 2.908362 2.393436 3.110135 3.439858 13 C 2.680938 3.206854 3.146779 3.438958 2.022247 14 H 3.481938 4.051100 4.032413 4.148748 2.457486 15 H 3.477717 4.033780 2.456299 2.554445 4.041639 16 H 2.786909 2.936088 3.457174 4.023084 2.393286 6 7 8 9 10 6 H 0.000000 7 H 4.253598 0.000000 8 H 1.801804 3.758031 0.000000 9 C 3.481937 3.477777 2.786665 0.000000 10 H 4.050573 4.032974 2.935057 1.075898 0.000000 11 C 4.032656 2.456656 3.457074 1.389719 2.121594 12 H 4.149896 2.555640 4.023608 2.126151 3.056090 13 C 2.457692 4.041928 2.393206 1.389684 2.121727 14 H 2.635610 5.000979 2.539885 2.130223 2.436834 15 H 5.000884 2.624831 4.182283 2.132452 2.441869 16 H 2.540173 4.183071 3.106421 2.128673 3.057235 11 12 13 14 15 11 C 0.000000 12 H 1.074225 0.000000 13 C 2.412744 2.702345 0.000000 14 H 3.378718 3.754570 1.076167 0.000000 15 H 1.075701 1.799955 3.380131 4.253633 0.000000 16 H 2.708532 2.555226 1.074576 1.801716 3.758565 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 1.412810 -0.003467 0.278404 2 1 0 1.803748 -0.009251 1.280759 3 6 0 0.973773 -1.205979 -0.262381 4 1 0 0.815442 -1.267815 -1.323393 5 6 0 0.980225 1.206525 -0.251014 6 1 0 1.301978 2.122784 0.212640 7 1 0 1.298674 -2.130691 0.180561 8 1 0 0.831615 1.286310 -1.312341 9 6 0 -1.412737 -0.001668 -0.278179 10 1 0 -1.802885 -0.007123 -1.280831 11 6 0 -0.975386 -1.204894 0.262462 12 1 0 -0.818019 -1.267464 1.323255 13 6 0 -0.978729 1.207821 0.250966 14 1 0 -1.299046 2.124518 -0.212931 15 1 0 -1.301067 -2.128999 -0.181491 16 1 0 -0.830169 1.287709 1.312220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5889074 4.0328179 2.4712157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7228062125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619305769 A.U. after 11 cycles Convg = 0.3097D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000628078 -0.000269754 0.000089889 2 1 0.000002148 -0.000048754 -0.000040822 3 6 -0.000246087 -0.000718824 0.000004913 4 1 0.000048375 0.000116051 0.000071339 5 6 0.000525706 0.000330502 -0.000310025 6 1 0.000057372 -0.000070839 -0.000096790 7 1 0.000059742 0.000495940 0.000238147 8 1 0.000177262 0.000206690 0.000279416 9 6 -0.000521375 0.000215011 -0.000182656 10 1 -0.000015609 0.000020198 0.000059018 11 6 -0.000183140 0.000467163 -0.000105156 12 1 0.000070022 0.000110785 -0.000002899 13 6 0.000400625 -0.000325449 0.000328210 14 1 0.000102461 0.000064024 0.000111927 15 1 -0.000028877 -0.000432304 -0.000198203 16 1 0.000179454 -0.000160441 -0.000246307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000718824 RMS 0.000266844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000432884 RMS 0.000071349 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02513 0.00180 0.00517 0.00660 0.00758 Eigenvalues --- 0.00784 0.00922 0.00977 0.01091 0.01163 Eigenvalues --- 0.01198 0.01203 0.01206 0.01225 0.01466 Eigenvalues --- 0.01505 0.01612 0.01946 0.02039 0.02601 Eigenvalues --- 0.03157 0.03494 0.03590 0.04704 0.05622 Eigenvalues --- 0.05898 0.06058 0.07036 0.18046 0.22431 Eigenvalues --- 0.23782 0.26274 0.26694 0.27066 0.28431 Eigenvalues --- 0.28928 0.31413 0.31493 0.32010 0.33650 Eigenvalues --- 0.39036 0.39079 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R16 R23 1 -0.31202 0.30267 0.18638 -0.17638 0.17592 R24 R13 R14 R26 R22 1 -0.17491 -0.17320 -0.17011 0.13674 0.13119 RFO step: Lambda0=3.886569678D-06 Lambda=-3.35705771D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508492 RMS(Int)= 0.00003687 Iteration 2 RMS(Cart)= 0.00001961 RMS(Int)= 0.00001973 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00006 0.00000 -0.00012 -0.00012 2.03306 R2 2.62613 -0.00005 0.00000 -0.00093 -0.00089 2.62525 R3 2.62631 -0.00043 0.00000 -0.00031 -0.00028 2.62602 R4 5.44212 -0.00002 0.00000 -0.00234 -0.00234 5.43977 R5 5.05203 -0.00007 0.00000 0.00366 0.00363 5.05565 R6 5.23219 0.00000 0.00000 0.01210 0.01209 5.24428 R7 5.06624 -0.00011 0.00000 -0.00917 -0.00919 5.05705 R8 5.26650 -0.00018 0.00000 -0.01876 -0.01877 5.24773 R9 2.03059 -0.00008 0.00000 -0.00049 -0.00049 2.03010 R10 2.03253 0.00023 0.00000 0.00062 0.00064 2.03317 R11 5.05163 -0.00008 0.00000 0.00518 0.00515 5.05678 R12 3.81457 -0.00007 0.00000 0.00151 0.00149 3.81606 R13 4.52294 -0.00003 0.00000 -0.00334 -0.00333 4.51961 R14 4.64173 0.00001 0.00000 -0.00044 -0.00044 4.64130 R15 5.23027 -0.00002 0.00000 0.01610 0.01609 5.24636 R16 4.52192 -0.00007 0.00000 -0.00141 -0.00140 4.52052 R17 2.03357 -0.00012 0.00000 -0.00008 -0.00007 2.03350 R18 2.03079 -0.00019 0.00000 -0.00087 -0.00087 2.02992 R19 5.06600 -0.00009 0.00000 -0.00802 -0.00804 5.05795 R20 3.82149 0.00016 0.00000 -0.00658 -0.00658 3.81491 R21 4.64397 0.00010 0.00000 -0.00183 -0.00183 4.64215 R22 4.52266 -0.00002 0.00000 -0.00486 -0.00484 4.51781 R23 4.64437 0.00010 0.00000 -0.00245 -0.00244 4.64192 R24 4.64241 0.00003 0.00000 -0.00161 -0.00160 4.64080 R25 5.26603 -0.00019 0.00000 -0.01698 -0.01700 5.24904 R26 4.52250 -0.00003 0.00000 -0.00426 -0.00424 4.51826 R27 2.03315 -0.00003 0.00000 -0.00008 -0.00008 2.03307 R28 2.62619 -0.00005 0.00000 -0.00073 -0.00069 2.62550 R29 2.62612 -0.00039 0.00000 0.00008 0.00011 2.62623 R30 2.02999 0.00006 0.00000 0.00045 0.00046 2.03045 R31 2.03278 0.00016 0.00000 0.00045 0.00047 2.03325 R32 2.03366 -0.00015 0.00000 -0.00018 -0.00017 2.03349 R33 2.03065 -0.00016 0.00000 -0.00073 -0.00073 2.02993 A1 2.06312 0.00003 0.00000 -0.00031 -0.00030 2.06282 A2 2.06312 0.00002 0.00000 -0.00033 -0.00032 2.06279 A3 2.13716 -0.00001 0.00000 0.00051 0.00050 2.13765 A4 1.90470 0.00000 0.00000 0.00424 0.00423 1.90893 A5 1.50949 -0.00002 0.00000 0.00469 0.00470 1.51419 A6 1.91357 0.00001 0.00000 -0.00341 -0.00342 1.91015 A7 1.52011 0.00003 0.00000 -0.00440 -0.00440 1.51571 A8 2.10226 -0.00005 0.00000 0.00083 0.00081 2.10307 A9 1.67615 -0.00010 0.00000 0.00323 0.00322 1.67936 A10 1.86606 -0.00010 0.00000 0.00075 0.00071 1.86677 A11 1.68196 -0.00002 0.00000 -0.00229 -0.00230 1.67966 A12 1.86547 0.00002 0.00000 0.00106 0.00103 1.86650 A13 0.77087 0.00002 0.00000 0.00007 0.00008 0.77095 A14 0.76952 -0.00007 0.00000 0.00108 0.00109 0.77060 A15 0.93490 -0.00008 0.00000 0.00040 0.00041 0.93531 A16 1.03730 -0.00009 0.00000 0.00066 0.00066 1.03797 A17 1.03722 -0.00004 0.00000 0.00112 0.00112 1.03834 A18 0.95582 -0.00005 0.00000 0.00128 0.00129 0.95711 A19 2.07212 0.00006 0.00000 0.00311 0.00313 2.07525 A20 2.08088 -0.00008 0.00000 -0.00372 -0.00375 2.07714 A21 2.22048 0.00005 0.00000 0.00165 0.00156 2.22204 A22 1.98414 0.00002 0.00000 0.00177 0.00178 1.98591 A23 2.14405 0.00003 0.00000 -0.00190 -0.00197 2.14208 A24 1.44489 -0.00004 0.00000 -0.00804 -0.00801 1.43689 A25 2.29086 -0.00002 0.00000 -0.00328 -0.00334 2.28752 A26 1.50197 -0.00008 0.00000 -0.00913 -0.00911 1.49286 A27 1.51389 0.00001 0.00000 0.00478 0.00484 1.51874 A28 0.85946 0.00003 0.00000 0.00039 0.00041 0.85986 A29 0.85355 0.00001 0.00000 -0.00153 -0.00152 0.85203 A30 0.76006 0.00005 0.00000 0.00085 0.00085 0.76092 A31 2.07614 -0.00003 0.00000 -0.00001 -0.00002 2.07612 A32 2.07590 0.00002 0.00000 -0.00123 -0.00122 2.07468 A33 2.22435 -0.00003 0.00000 -0.00150 -0.00155 2.22280 A34 1.98630 0.00001 0.00000 0.00037 0.00038 1.98668 A35 2.28496 -0.00006 0.00000 0.00359 0.00357 2.28854 A36 1.52336 0.00004 0.00000 -0.00186 -0.00183 1.52153 A37 1.48656 0.00004 0.00000 0.00613 0.00614 1.49271 A38 1.42964 -0.00001 0.00000 0.00540 0.00541 1.43505 A39 2.13880 -0.00008 0.00000 0.00256 0.00252 2.14133 A40 0.85080 -0.00012 0.00000 0.00092 0.00093 0.85172 A41 0.85884 -0.00009 0.00000 0.00087 0.00088 0.85972 A42 0.76066 -0.00007 0.00000 0.00051 0.00051 0.76117 A43 0.77106 0.00000 0.00000 -0.00040 -0.00039 0.77067 A44 0.76960 -0.00009 0.00000 0.00086 0.00087 0.77046 A45 2.13637 0.00000 0.00000 0.00163 0.00162 2.13798 A46 0.93488 -0.00009 0.00000 0.00029 0.00030 0.93518 A47 1.03724 -0.00010 0.00000 0.00055 0.00056 1.03780 A48 1.90388 0.00000 0.00000 0.00534 0.00533 1.90921 A49 1.68206 -0.00002 0.00000 -0.00281 -0.00283 1.67923 A50 1.03722 -0.00006 0.00000 0.00085 0.00086 1.03808 A51 0.95563 -0.00007 0.00000 0.00128 0.00129 0.95692 A52 1.50844 0.00001 0.00000 0.00625 0.00626 1.51469 A53 1.86556 0.00000 0.00000 0.00040 0.00037 1.86593 A54 1.91284 0.00002 0.00000 -0.00233 -0.00234 1.91050 A55 1.67634 -0.00010 0.00000 0.00254 0.00252 1.67886 A56 1.51933 0.00005 0.00000 -0.00317 -0.00316 1.51616 A57 1.86615 -0.00011 0.00000 0.00011 0.00008 1.86623 A58 2.06267 0.00002 0.00000 0.00031 0.00032 2.06299 A59 2.06293 0.00003 0.00000 0.00014 0.00015 2.06308 A60 2.10264 -0.00005 0.00000 -0.00011 -0.00014 2.10250 A61 0.85955 0.00000 0.00000 0.00021 0.00023 0.85977 A62 0.85349 0.00002 0.00000 -0.00135 -0.00134 0.85215 A63 2.29027 -0.00001 0.00000 -0.00228 -0.00234 2.28793 A64 0.76009 0.00004 0.00000 0.00075 0.00076 0.76085 A65 2.14514 -0.00002 0.00000 -0.00386 -0.00392 2.14121 A66 1.50122 -0.00005 0.00000 -0.00789 -0.00787 1.49335 A67 2.22009 0.00006 0.00000 0.00258 0.00250 2.22259 A68 1.44584 -0.00007 0.00000 -0.00972 -0.00969 1.43614 A69 1.51352 0.00002 0.00000 0.00538 0.00544 1.51896 A70 2.07225 0.00007 0.00000 0.00314 0.00316 2.07541 A71 2.08054 -0.00008 0.00000 -0.00346 -0.00347 2.07707 A72 1.98435 0.00001 0.00000 0.00139 0.00139 1.98574 A73 0.85071 -0.00011 0.00000 0.00114 0.00115 0.85186 A74 0.85887 -0.00011 0.00000 0.00085 0.00086 0.85974 A75 2.28470 -0.00006 0.00000 0.00410 0.00408 2.28879 A76 0.76067 -0.00007 0.00000 0.00048 0.00048 0.76115 A77 2.22420 -0.00002 0.00000 -0.00092 -0.00097 2.22323 A78 1.52315 0.00004 0.00000 -0.00154 -0.00151 1.52164 A79 1.42976 -0.00002 0.00000 0.00499 0.00501 1.43477 A80 1.48633 0.00005 0.00000 0.00655 0.00656 1.49289 A81 2.13899 -0.00008 0.00000 0.00204 0.00200 2.14099 A82 2.07633 -0.00004 0.00000 -0.00040 -0.00042 2.07591 A83 2.07593 0.00004 0.00000 -0.00121 -0.00120 2.07473 A84 1.98618 0.00001 0.00000 0.00048 0.00049 1.98667 D1 -2.87734 0.00003 0.00000 0.00636 0.00636 -2.87099 D2 -0.32484 0.00002 0.00000 0.00906 0.00906 -0.31577 D3 1.59627 0.00000 0.00000 0.01404 0.01404 1.61031 D4 0.61959 0.00003 0.00000 0.00583 0.00585 0.62544 D5 -3.11109 0.00002 0.00000 0.00853 0.00855 -3.10254 D6 -1.18998 0.00000 0.00000 0.01351 0.01353 -1.17645 D7 1.37918 0.00006 0.00000 0.00846 0.00847 1.38766 D8 -2.35150 0.00006 0.00000 0.01116 0.01118 -2.34031 D9 -0.43039 0.00004 0.00000 0.01614 0.01616 -0.41423 D10 1.73182 0.00004 0.00000 0.01129 0.01130 1.74311 D11 -1.99886 0.00003 0.00000 0.01399 0.01400 -1.98486 D12 -0.07776 0.00001 0.00000 0.01897 0.01898 -0.05878 D13 0.31020 -0.00001 0.00000 0.00588 0.00588 0.31608 D14 2.86561 0.00000 0.00000 0.00442 0.00442 2.87003 D15 -1.62397 -0.00001 0.00000 0.01007 0.01007 -1.61390 D16 3.09645 -0.00001 0.00000 0.00641 0.00639 3.10285 D17 -0.63132 0.00000 0.00000 0.00495 0.00494 -0.62639 D18 1.16228 -0.00001 0.00000 0.01060 0.01058 1.17286 D19 2.33001 -0.00001 0.00000 0.00935 0.00933 2.33934 D20 -1.39776 -0.00001 0.00000 0.00788 0.00787 -1.38989 D21 0.39584 -0.00002 0.00000 0.01354 0.01352 0.40936 D22 1.97126 -0.00001 0.00000 0.01194 0.01193 1.98320 D23 -1.75652 0.00000 0.00000 0.01047 0.01048 -1.74604 D24 0.03709 -0.00001 0.00000 0.01613 0.01612 0.05321 D25 -2.42039 0.00001 0.00000 0.00106 0.00105 -2.41933 D26 2.42025 0.00004 0.00000 -0.00070 -0.00070 2.41955 D27 -3.12922 -0.00003 0.00000 -0.01059 -0.01059 -3.13981 D28 -1.71105 0.00003 0.00000 0.01225 0.01225 -1.69880 D29 3.12959 0.00006 0.00000 0.01050 0.01049 3.14008 D30 -2.41988 -0.00001 0.00000 0.00061 0.00060 -2.41928 D31 3.12904 0.00007 0.00000 0.01112 0.01111 3.14015 D32 1.68649 0.00010 0.00000 0.00936 0.00936 1.69585 D33 2.42021 0.00003 0.00000 -0.00053 -0.00054 2.41967 D34 -2.46777 0.00001 0.00000 0.00511 0.00511 -2.46266 D35 -1.44138 0.00004 0.00000 0.00671 0.00671 -1.43467 D36 -1.96651 -0.00011 0.00000 -0.01521 -0.01520 -1.98171 D37 1.67164 -0.00001 0.00000 0.00507 0.00508 1.67672 D38 2.69803 0.00003 0.00000 0.00668 0.00668 2.70471 D39 2.17291 -0.00013 0.00000 -0.01525 -0.01523 2.15768 D40 2.05742 0.00001 0.00000 0.01223 0.01223 2.06965 D41 3.08381 0.00005 0.00000 0.01384 0.01383 3.09764 D42 2.55868 -0.00011 0.00000 -0.00809 -0.00808 2.55061 D43 2.51506 0.00001 0.00000 0.01338 0.01338 2.52844 D44 -2.74174 0.00005 0.00000 0.01499 0.01498 -2.72676 D45 3.01632 -0.00011 0.00000 -0.00694 -0.00693 3.00940 D46 1.43048 0.00001 0.00000 0.00301 0.00302 1.43350 D47 2.45935 0.00002 0.00000 0.00271 0.00272 2.46207 D48 1.99694 -0.00002 0.00000 -0.01092 -0.01092 1.98602 D49 -2.70861 -0.00001 0.00000 0.00304 0.00304 -2.70557 D50 -1.67974 0.00001 0.00000 0.00275 0.00274 -1.67700 D51 -2.14215 -0.00003 0.00000 -0.01088 -0.01090 -2.15304 D52 -3.11201 -0.00002 0.00000 0.01081 0.01080 -3.10120 D53 -2.08313 -0.00001 0.00000 0.01052 0.01051 -2.07263 D54 -2.54554 -0.00004 0.00000 -0.00312 -0.00313 -2.54868 D55 2.71085 -0.00005 0.00000 0.01211 0.01211 2.72296 D56 -2.54346 -0.00003 0.00000 0.01181 0.01181 -2.53165 D57 -3.00587 -0.00007 0.00000 -0.00182 -0.00183 -3.00770 D58 2.55979 -0.00011 0.00000 -0.00965 -0.00963 2.55017 D59 3.01753 -0.00011 0.00000 -0.00866 -0.00864 3.00889 D60 -1.96575 -0.00010 0.00000 -0.01619 -0.01617 -1.98193 D61 2.17411 -0.00013 0.00000 -0.01689 -0.01686 2.15725 D62 2.05813 -0.00001 0.00000 0.01115 0.01115 2.06928 D63 2.51586 -0.00001 0.00000 0.01214 0.01214 2.52800 D64 -2.46742 -0.00001 0.00000 0.00460 0.00460 -2.46282 D65 1.67245 -0.00003 0.00000 0.00390 0.00391 1.67636 D66 3.08449 0.00003 0.00000 0.01289 0.01288 3.09737 D67 -2.74096 0.00004 0.00000 0.01388 0.01387 -2.72709 D68 -1.44106 0.00004 0.00000 0.00634 0.00633 -1.43473 D69 2.69881 0.00002 0.00000 0.00564 0.00564 2.70445 D70 -2.04248 0.00004 0.00000 0.01220 0.01219 -2.03028 D71 -0.89098 -0.00002 0.00000 -0.01046 -0.01046 -0.90143 D72 -2.54561 -0.00006 0.00000 -0.00294 -0.00295 -2.54856 D73 -3.00622 -0.00006 0.00000 -0.00119 -0.00120 -3.00743 D74 1.99742 -0.00003 0.00000 -0.01137 -0.01137 1.98605 D75 -2.14234 -0.00004 0.00000 -0.01060 -0.01061 -2.15295 D76 -3.11222 -0.00002 0.00000 0.01116 0.01115 -3.10107 D77 2.71035 -0.00002 0.00000 0.01290 0.01290 2.72325 D78 1.43081 0.00001 0.00000 0.00272 0.00273 1.43354 D79 -2.70896 0.00000 0.00000 0.00349 0.00349 -2.70546 D80 -2.08339 -0.00002 0.00000 0.01100 0.01099 -2.07240 D81 -2.54401 -0.00002 0.00000 0.01275 0.01274 -2.53127 D82 2.45964 0.00002 0.00000 0.00256 0.00257 2.46221 D83 -1.68013 0.00000 0.00000 0.00333 0.00333 -1.67680 D84 2.01828 0.00003 0.00000 0.00972 0.00972 2.02800 D85 0.91231 0.00002 0.00000 -0.00884 -0.00883 0.90348 D86 -0.43053 0.00004 0.00000 0.01631 0.01634 -0.41419 D87 1.38024 0.00004 0.00000 0.00691 0.00692 1.38717 D88 -2.35038 0.00005 0.00000 0.00934 0.00936 -2.34102 D89 -0.07777 0.00001 0.00000 0.01888 0.01890 -0.05887 D90 1.73301 0.00001 0.00000 0.00948 0.00948 1.74249 D91 -1.99762 0.00002 0.00000 0.01191 0.01192 -1.98570 D92 1.59522 0.00001 0.00000 0.01528 0.01529 1.61051 D93 -2.87720 0.00001 0.00000 0.00588 0.00588 -2.87132 D94 -0.32463 0.00001 0.00000 0.00831 0.00831 -0.31632 D95 -1.19017 0.00001 0.00000 0.01420 0.01423 -1.17594 D96 0.62060 0.00001 0.00000 0.00480 0.00481 0.62542 D97 -3.11002 0.00002 0.00000 0.00723 0.00725 -3.10277 D98 0.39566 -0.00002 0.00000 0.01378 0.01377 0.40943 D99 2.32958 -0.00002 0.00000 0.01019 0.01017 2.33975 D100 -1.39804 -0.00001 0.00000 0.00827 0.00826 -1.38978 D101 0.03662 0.00001 0.00000 0.01686 0.01686 0.05349 D102 1.97055 0.00001 0.00000 0.01327 0.01326 1.98381 D103 -1.75707 0.00002 0.00000 0.01135 0.01136 -1.74572 D104 -1.62317 -0.00001 0.00000 0.00916 0.00916 -1.61401 D105 0.31075 -0.00001 0.00000 0.00557 0.00556 0.31631 D106 2.86632 -0.00001 0.00000 0.00365 0.00366 2.86998 D107 1.16217 -0.00002 0.00000 0.01027 0.01026 1.17243 D108 3.09609 -0.00001 0.00000 0.00668 0.00666 3.10275 D109 -0.63153 -0.00001 0.00000 0.00476 0.00476 -0.62678 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.025118 0.001800 NO RMS Displacement 0.005084 0.001200 NO Predicted change in Energy=-1.507708D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.305874 -2.386857 0.488144 2 1 0 -8.281845 -1.346118 0.759686 3 6 0 -7.122293 -3.110859 0.558091 4 1 0 -7.065315 -4.061958 0.061852 5 6 0 -9.532967 -3.038984 0.495304 6 1 0 -10.434816 -2.452237 0.476558 7 1 0 -6.186892 -2.580070 0.587530 8 1 0 -9.620372 -3.985215 -0.005575 9 6 0 -8.419242 -4.493218 2.446908 10 1 0 -8.441669 -5.534100 2.175746 11 6 0 -7.193436 -3.839264 2.440173 12 1 0 -7.107344 -2.891861 2.939669 13 6 0 -9.603967 -3.770213 2.375643 14 1 0 -10.538301 -4.303217 2.346117 15 1 0 -6.290216 -4.423627 2.459817 16 1 0 -9.662168 -2.819582 2.872430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389221 2.121205 0.000000 4 H 2.127599 3.056583 1.074285 0.000000 5 C 1.389632 2.121555 2.412562 2.706227 0.000000 6 H 2.129977 2.436995 3.378348 3.757223 1.076084 7 H 2.130092 2.437438 1.075908 1.801098 3.378657 8 H 2.127537 3.056487 2.706033 2.557098 1.074185 9 C 2.878604 3.573490 2.675934 2.776256 2.676553 10 H 3.573734 4.423794 3.198383 2.920633 3.200065 11 C 2.675336 3.197569 2.019374 2.392158 3.145849 12 H 2.775153 2.919092 2.391673 3.106883 3.446768 13 C 2.676073 3.199306 3.145941 3.447245 2.018765 14 H 3.479688 4.043858 4.035822 4.163857 2.456519 15 H 3.478333 4.040803 2.456069 2.545941 4.036332 16 H 2.776977 2.922341 3.448474 4.023244 2.390723 6 7 8 9 10 6 H 0.000000 7 H 4.251296 0.000000 8 H 1.801609 3.756992 0.000000 9 C 3.480003 3.478622 2.777670 0.000000 10 H 4.044472 4.041378 2.923447 1.075856 0.000000 11 C 4.035613 2.455807 3.448623 1.389353 2.121432 12 H 4.163202 2.544996 4.023083 2.127965 3.057029 13 C 2.456399 4.036110 2.390961 1.389743 2.121837 14 H 2.632885 4.999662 2.544440 2.129946 2.437205 15 H 4.999740 2.629607 4.166569 2.130202 2.437743 16 H 2.544038 4.166015 3.105376 2.127673 3.056730 11 12 13 14 15 11 C 0.000000 12 H 1.074468 0.000000 13 C 2.412382 2.706058 0.000000 14 H 3.378198 3.757086 1.076079 0.000000 15 H 1.075952 1.801184 3.378605 4.251312 0.000000 16 H 2.705778 2.556731 1.074190 1.801607 3.756763 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 1.412098 0.000230 0.277470 2 1 0 1.803983 -0.000374 1.279405 3 6 0 0.976894 -1.205625 -0.257736 4 1 0 0.822508 -1.277306 -1.318450 5 6 0 0.975874 1.206936 -0.256054 6 1 0 1.300119 2.125867 0.200439 7 1 0 1.300955 -2.125427 0.196717 8 1 0 0.822469 1.279792 -1.316730 9 6 0 -1.412494 -0.001027 -0.277549 10 1 0 -1.804708 -0.002039 -1.279364 11 6 0 -0.975593 -1.206404 0.257693 12 1 0 -0.820432 -1.277877 1.318493 13 6 0 -0.976853 1.205977 0.256065 14 1 0 -1.302102 2.124650 -0.200223 15 1 0 -1.299111 -2.126659 -0.196333 16 1 0 -0.823233 1.278851 1.316714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902408 4.0365544 2.4726161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7799736401 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321558 A.U. after 10 cycles Convg = 0.8310D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061648 -0.000116692 -0.000094609 2 1 -0.000002573 -0.000004615 0.000000421 3 6 -0.000020164 0.000093424 -0.000148027 4 1 -0.000073406 0.000009277 0.000045388 5 6 0.000114255 0.000130275 0.000058874 6 1 0.000003543 -0.000090340 0.000007782 7 1 0.000048511 0.000078382 -0.000000069 8 1 -0.000005103 -0.000018340 -0.000060131 9 6 -0.000015772 0.000346562 0.000021178 10 1 -0.000007376 0.000024048 0.000013772 11 6 -0.000009303 -0.000095514 0.000225076 12 1 -0.000108048 -0.000149735 -0.000075266 13 6 0.000119809 -0.000248994 -0.000031280 14 1 -0.000011729 0.000103113 -0.000014495 15 1 0.000027771 -0.000061934 -0.000017037 16 1 0.000001232 0.000001082 0.000068422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346562 RMS 0.000095560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000124527 RMS 0.000022571 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02520 0.00155 0.00520 0.00668 0.00762 Eigenvalues --- 0.00784 0.00922 0.00977 0.01099 0.01163 Eigenvalues --- 0.01199 0.01203 0.01207 0.01225 0.01466 Eigenvalues --- 0.01506 0.01612 0.01947 0.02039 0.02601 Eigenvalues --- 0.03155 0.03494 0.03589 0.04703 0.05620 Eigenvalues --- 0.05896 0.06057 0.07034 0.18040 0.22419 Eigenvalues --- 0.23778 0.26263 0.26693 0.27038 0.28426 Eigenvalues --- 0.28917 0.31405 0.31486 0.31996 0.33629 Eigenvalues --- 0.39036 0.39079 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R16 R23 1 -0.31218 0.30263 0.18669 -0.17639 0.17627 R24 R13 R14 R26 R22 1 -0.17476 -0.17299 -0.17008 0.13618 0.13062 RFO step: Lambda0=1.046342074D-07 Lambda=-2.72994496D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108935 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62525 -0.00003 0.00000 0.00029 0.00029 2.62554 R3 2.62602 -0.00006 0.00000 -0.00075 -0.00075 2.62528 R4 5.43977 -0.00003 0.00000 -0.00036 -0.00036 5.43942 R5 5.05565 0.00002 0.00000 0.00318 0.00318 5.05883 R6 5.24428 -0.00003 0.00000 0.00534 0.00534 5.24962 R7 5.05705 -0.00002 0.00000 0.00096 0.00096 5.05800 R8 5.24773 0.00000 0.00000 0.00082 0.00082 5.24855 R9 2.03010 -0.00004 0.00000 -0.00004 -0.00004 2.03007 R10 2.03317 0.00004 0.00000 0.00027 0.00027 2.03344 R11 5.05678 -0.00001 0.00000 0.00073 0.00073 5.05751 R12 3.81606 0.00006 0.00000 0.00177 0.00177 3.81784 R13 4.51961 -0.00001 0.00000 0.00182 0.00182 4.52143 R14 4.64130 0.00005 0.00000 0.00193 0.00193 4.64323 R15 5.24636 -0.00003 0.00000 0.00140 0.00139 5.24776 R16 4.52052 0.00002 0.00000 0.00017 0.00017 4.52070 R17 2.03350 -0.00004 0.00000 -0.00017 -0.00017 2.03334 R18 2.02992 0.00001 0.00000 0.00021 0.00021 2.03013 R19 5.05795 -0.00004 0.00000 -0.00123 -0.00123 5.05672 R20 3.81491 0.00002 0.00000 0.00286 0.00286 3.81777 R21 4.64215 -0.00001 0.00000 -0.00079 -0.00079 4.64136 R22 4.51781 0.00002 0.00000 0.00473 0.00473 4.52254 R23 4.64192 -0.00001 0.00000 -0.00021 -0.00021 4.64171 R24 4.64080 0.00007 0.00000 0.00286 0.00286 4.64366 R25 5.24904 0.00000 0.00000 -0.00227 -0.00227 5.24676 R26 4.51826 0.00002 0.00000 0.00370 0.00370 4.52196 R27 2.03307 -0.00003 0.00000 0.00000 0.00000 2.03308 R28 2.62550 -0.00008 0.00000 -0.00035 -0.00034 2.62515 R29 2.62623 -0.00011 0.00000 -0.00123 -0.00123 2.62500 R30 2.03045 -0.00012 0.00000 -0.00056 -0.00056 2.02989 R31 2.03325 0.00002 0.00000 0.00012 0.00012 2.03337 R32 2.03349 -0.00003 0.00000 -0.00016 -0.00016 2.03333 R33 2.02993 0.00002 0.00000 0.00017 0.00017 2.03010 A1 2.06282 -0.00001 0.00000 -0.00005 -0.00005 2.06278 A2 2.06279 0.00000 0.00000 0.00001 0.00001 2.06281 A3 2.13765 -0.00002 0.00000 -0.00013 -0.00013 2.13753 A4 1.90893 0.00000 0.00000 0.00082 0.00082 1.90975 A5 1.51419 0.00002 0.00000 0.00129 0.00129 1.51548 A6 1.91015 0.00000 0.00000 -0.00095 -0.00095 1.90920 A7 1.51571 0.00000 0.00000 -0.00088 -0.00088 1.51483 A8 2.10307 0.00001 0.00000 0.00002 0.00002 2.10309 A9 1.67936 -0.00001 0.00000 0.00015 0.00015 1.67951 A10 1.86677 -0.00001 0.00000 -0.00070 -0.00070 1.86607 A11 1.67966 -0.00001 0.00000 -0.00043 -0.00043 1.67923 A12 1.86650 -0.00004 0.00000 -0.00033 -0.00033 1.86617 A13 0.77095 -0.00004 0.00000 -0.00073 -0.00073 0.77022 A14 0.77060 -0.00002 0.00000 -0.00031 -0.00031 0.77030 A15 0.93531 -0.00003 0.00000 -0.00037 -0.00037 0.93494 A16 1.03797 -0.00002 0.00000 -0.00051 -0.00051 1.03746 A17 1.03834 -0.00005 0.00000 -0.00091 -0.00091 1.03743 A18 0.95711 -0.00004 0.00000 -0.00091 -0.00090 0.95620 A19 2.07525 -0.00003 0.00000 -0.00061 -0.00061 2.07464 A20 2.07714 0.00001 0.00000 -0.00038 -0.00038 2.07676 A21 2.22204 -0.00001 0.00000 0.00051 0.00051 2.22255 A22 1.98591 0.00003 0.00000 0.00065 0.00065 1.98656 A23 2.14208 -0.00003 0.00000 -0.00125 -0.00125 2.14083 A24 1.43689 0.00000 0.00000 -0.00144 -0.00144 1.43544 A25 2.28752 -0.00002 0.00000 0.00047 0.00047 2.28799 A26 1.49286 0.00003 0.00000 0.00016 0.00017 1.49303 A27 1.51874 0.00000 0.00000 0.00173 0.00173 1.52047 A28 0.85986 -0.00005 0.00000 -0.00068 -0.00067 0.85919 A29 0.85203 -0.00001 0.00000 -0.00024 -0.00024 0.85178 A30 0.76092 -0.00002 0.00000 -0.00020 -0.00020 0.76072 A31 2.07612 0.00002 0.00000 0.00127 0.00127 2.07739 A32 2.07468 0.00000 0.00000 -0.00024 -0.00024 2.07444 A33 2.22280 0.00000 0.00000 -0.00023 -0.00024 2.22256 A34 1.98668 -0.00002 0.00000 -0.00019 -0.00019 1.98648 A35 2.28854 -0.00002 0.00000 -0.00152 -0.00152 2.28702 A36 1.52153 -0.00001 0.00000 -0.00292 -0.00292 1.51861 A37 1.49271 0.00000 0.00000 -0.00003 -0.00003 1.49268 A38 1.43505 0.00000 0.00000 0.00157 0.00157 1.43662 A39 2.14133 0.00000 0.00000 0.00026 0.00026 2.14159 A40 0.85172 -0.00002 0.00000 0.00040 0.00040 0.85212 A41 0.85972 -0.00002 0.00000 -0.00051 -0.00051 0.85921 A42 0.76117 -0.00001 0.00000 -0.00035 -0.00035 0.76082 A43 0.77067 -0.00001 0.00000 -0.00016 -0.00016 0.77051 A44 0.77046 -0.00001 0.00000 0.00003 0.00003 0.77049 A45 2.13798 -0.00001 0.00000 -0.00121 -0.00121 2.13678 A46 0.93518 -0.00001 0.00000 -0.00003 -0.00003 0.93515 A47 1.03780 -0.00001 0.00000 -0.00006 -0.00006 1.03775 A48 1.90921 -0.00001 0.00000 -0.00013 -0.00013 1.90908 A49 1.67923 0.00001 0.00000 0.00061 0.00061 1.67984 A50 1.03808 -0.00002 0.00000 -0.00027 -0.00027 1.03781 A51 0.95692 -0.00002 0.00000 -0.00037 -0.00037 0.95655 A52 1.51469 0.00000 0.00000 -0.00006 -0.00006 1.51463 A53 1.86593 -0.00001 0.00000 0.00103 0.00103 1.86696 A54 1.91050 -0.00001 0.00000 -0.00200 -0.00200 1.90851 A55 1.67886 0.00001 0.00000 0.00126 0.00126 1.68012 A56 1.51616 -0.00001 0.00000 -0.00217 -0.00217 1.51400 A57 1.86623 0.00001 0.00000 0.00054 0.00054 1.86677 A58 2.06299 -0.00001 0.00000 -0.00046 -0.00046 2.06253 A59 2.06308 -0.00002 0.00000 -0.00058 -0.00058 2.06249 A60 2.10250 0.00003 0.00000 0.00121 0.00121 2.10371 A61 0.85977 -0.00002 0.00000 -0.00051 -0.00051 0.85926 A62 0.85215 0.00000 0.00000 -0.00056 -0.00056 0.85158 A63 2.28793 -0.00001 0.00000 -0.00031 -0.00031 2.28762 A64 0.76085 0.00000 0.00000 -0.00007 -0.00007 0.76078 A65 2.14121 0.00000 0.00000 0.00025 0.00025 2.14146 A66 1.49335 0.00001 0.00000 -0.00066 -0.00066 1.49269 A67 2.22259 0.00000 0.00000 -0.00063 -0.00064 2.22196 A68 1.43614 0.00002 0.00000 -0.00019 -0.00019 1.43595 A69 1.51896 -0.00001 0.00000 0.00131 0.00131 1.52027 A70 2.07541 -0.00005 0.00000 -0.00104 -0.00104 2.07437 A71 2.07707 0.00002 0.00000 0.00012 0.00012 2.07718 A72 1.98574 0.00004 0.00000 0.00084 0.00084 1.98657 A73 0.85186 -0.00001 0.00000 0.00006 0.00006 0.85192 A74 0.85974 -0.00001 0.00000 -0.00056 -0.00055 0.85918 A75 2.28879 -0.00002 0.00000 -0.00213 -0.00213 2.28665 A76 0.76115 -0.00001 0.00000 -0.00032 -0.00032 0.76084 A77 2.22323 0.00000 0.00000 -0.00129 -0.00129 2.22194 A78 1.52164 -0.00001 0.00000 -0.00321 -0.00321 1.51844 A79 1.43477 0.00000 0.00000 0.00222 0.00223 1.43699 A80 1.49289 0.00000 0.00000 -0.00048 -0.00048 1.49242 A81 2.14099 0.00000 0.00000 0.00104 0.00103 2.14203 A82 2.07591 0.00003 0.00000 0.00183 0.00183 2.07774 A83 2.07473 -0.00001 0.00000 -0.00038 -0.00038 2.07436 A84 1.98667 -0.00002 0.00000 -0.00019 -0.00020 1.98648 D1 -2.87099 -0.00002 0.00000 0.00032 0.00032 -2.87067 D2 -0.31577 0.00001 0.00000 -0.00010 -0.00010 -0.31587 D3 1.61031 0.00001 0.00000 0.00260 0.00261 1.61292 D4 0.62544 -0.00001 0.00000 0.00036 0.00036 0.62580 D5 -3.10254 0.00002 0.00000 -0.00006 -0.00006 -3.10259 D6 -1.17645 0.00002 0.00000 0.00265 0.00265 -1.17380 D7 1.38766 -0.00001 0.00000 0.00138 0.00138 1.38903 D8 -2.34031 0.00002 0.00000 0.00096 0.00096 -2.33936 D9 -0.41423 0.00002 0.00000 0.00367 0.00367 -0.41056 D10 1.74311 0.00000 0.00000 0.00178 0.00178 1.74489 D11 -1.98486 0.00002 0.00000 0.00136 0.00136 -1.98350 D12 -0.05878 0.00002 0.00000 0.00407 0.00407 -0.05470 D13 0.31608 0.00000 0.00000 -0.00079 -0.00079 0.31529 D14 2.87003 0.00000 0.00000 0.00070 0.00070 2.87073 D15 -1.61390 0.00000 0.00000 0.00260 0.00260 -1.61130 D16 3.10285 -0.00001 0.00000 -0.00084 -0.00084 3.10200 D17 -0.62639 -0.00001 0.00000 0.00064 0.00064 -0.62574 D18 1.17286 -0.00001 0.00000 0.00255 0.00255 1.17541 D19 2.33934 -0.00001 0.00000 -0.00008 -0.00008 2.33926 D20 -1.38989 -0.00002 0.00000 0.00141 0.00141 -1.38849 D21 0.40936 -0.00001 0.00000 0.00331 0.00331 0.41267 D22 1.98320 0.00000 0.00000 0.00056 0.00056 1.98375 D23 -1.74604 0.00000 0.00000 0.00205 0.00205 -1.74399 D24 0.05321 0.00000 0.00000 0.00395 0.00395 0.05716 D25 -2.41933 -0.00001 0.00000 -0.00032 -0.00032 -2.41966 D26 2.41955 0.00001 0.00000 0.00018 0.00018 2.41973 D27 -3.13981 0.00000 0.00000 -0.00258 -0.00258 3.14080 D28 -1.69880 -0.00001 0.00000 0.00172 0.00172 -1.69709 D29 3.14008 0.00001 0.00000 0.00222 0.00222 -3.14088 D30 -2.41928 -0.00001 0.00000 -0.00053 -0.00053 -2.41982 D31 3.14015 0.00000 0.00000 0.00231 0.00231 -3.14072 D32 1.69585 0.00002 0.00000 0.00282 0.00282 1.69867 D33 2.41967 0.00001 0.00000 0.00006 0.00006 2.41973 D34 -2.46266 -0.00001 0.00000 0.00024 0.00024 -2.46243 D35 -1.43467 0.00001 0.00000 0.00066 0.00066 -1.43401 D36 -1.98171 0.00000 0.00000 -0.00298 -0.00298 -1.98469 D37 1.67672 0.00000 0.00000 0.00014 0.00014 1.67686 D38 2.70471 0.00002 0.00000 0.00057 0.00057 2.70528 D39 2.15768 0.00001 0.00000 -0.00308 -0.00308 2.15460 D40 2.06965 0.00000 0.00000 0.00208 0.00208 2.07174 D41 3.09764 0.00001 0.00000 0.00251 0.00251 3.10015 D42 2.55061 0.00000 0.00000 -0.00113 -0.00113 2.54948 D43 2.52844 0.00001 0.00000 0.00222 0.00222 2.53066 D44 -2.72676 0.00002 0.00000 0.00265 0.00265 -2.72410 D45 3.00940 0.00001 0.00000 -0.00099 -0.00099 3.00840 D46 1.43350 0.00001 0.00000 0.00093 0.00093 1.43443 D47 2.46207 0.00000 0.00000 0.00073 0.00073 2.46280 D48 1.98602 -0.00002 0.00000 -0.00307 -0.00307 1.98295 D49 -2.70557 0.00000 0.00000 0.00061 0.00061 -2.70496 D50 -1.67700 -0.00001 0.00000 0.00042 0.00042 -1.67658 D51 -2.15304 -0.00003 0.00000 -0.00339 -0.00339 -2.15643 D52 -3.10120 0.00000 0.00000 0.00254 0.00254 -3.09866 D53 -2.07263 -0.00001 0.00000 0.00234 0.00234 -2.07029 D54 -2.54868 -0.00003 0.00000 -0.00146 -0.00146 -2.55014 D55 2.72296 0.00001 0.00000 0.00277 0.00277 2.72573 D56 -2.53165 0.00000 0.00000 0.00257 0.00257 -2.52908 D57 -3.00770 -0.00002 0.00000 -0.00123 -0.00123 -3.00893 D58 2.55017 0.00000 0.00000 -0.00081 -0.00081 2.54936 D59 3.00889 0.00001 0.00000 -0.00054 -0.00054 3.00835 D60 -1.98193 -0.00001 0.00000 -0.00325 -0.00325 -1.98518 D61 2.15725 0.00001 0.00000 -0.00284 -0.00284 2.15441 D62 2.06928 0.00001 0.00000 0.00263 0.00263 2.07191 D63 2.52800 0.00001 0.00000 0.00290 0.00290 2.53090 D64 -2.46282 0.00000 0.00000 0.00019 0.00019 -2.46262 D65 1.67636 0.00002 0.00000 0.00060 0.00060 1.67696 D66 3.09737 0.00002 0.00000 0.00281 0.00281 3.10018 D67 -2.72709 0.00002 0.00000 0.00308 0.00308 -2.72401 D68 -1.43473 0.00001 0.00000 0.00037 0.00037 -1.43435 D69 2.70445 0.00003 0.00000 0.00078 0.00077 2.70523 D70 -2.03028 -0.00002 0.00000 0.00138 0.00139 -2.02890 D71 -0.90143 -0.00001 0.00000 -0.00209 -0.00209 -0.90353 D72 -2.54856 -0.00002 0.00000 -0.00160 -0.00160 -2.55016 D73 -3.00743 -0.00002 0.00000 -0.00159 -0.00159 -3.00902 D74 1.98605 -0.00002 0.00000 -0.00280 -0.00280 1.98325 D75 -2.15295 -0.00003 0.00000 -0.00340 -0.00340 -2.15636 D76 -3.10107 -0.00001 0.00000 0.00232 0.00232 -3.09875 D77 2.72325 -0.00001 0.00000 0.00232 0.00232 2.72558 D78 1.43354 0.00000 0.00000 0.00112 0.00112 1.43466 D79 -2.70546 -0.00001 0.00000 0.00051 0.00051 -2.70495 D80 -2.07240 -0.00001 0.00000 0.00189 0.00189 -2.07052 D81 -2.53127 -0.00001 0.00000 0.00189 0.00189 -2.52938 D82 2.46221 0.00000 0.00000 0.00069 0.00069 2.46289 D83 -1.67680 -0.00001 0.00000 0.00008 0.00008 -1.67672 D84 2.02800 -0.00001 0.00000 0.00213 0.00213 2.03013 D85 0.90348 0.00002 0.00000 -0.00131 -0.00131 0.90217 D86 -0.41419 0.00002 0.00000 0.00371 0.00371 -0.41048 D87 1.38717 0.00000 0.00000 0.00201 0.00201 1.38918 D88 -2.34102 0.00002 0.00000 0.00214 0.00214 -2.33889 D89 -0.05887 0.00003 0.00000 0.00440 0.00440 -0.05447 D90 1.74249 0.00001 0.00000 0.00270 0.00270 1.74519 D91 -1.98570 0.00002 0.00000 0.00282 0.00282 -1.98288 D92 1.61051 0.00002 0.00000 0.00197 0.00196 1.61247 D93 -2.87132 0.00000 0.00000 0.00027 0.00027 -2.87105 D94 -0.31632 0.00001 0.00000 0.00039 0.00039 -0.31593 D95 -1.17594 0.00001 0.00000 0.00156 0.00156 -1.17438 D96 0.62542 -0.00001 0.00000 -0.00014 -0.00014 0.62528 D97 -3.10277 0.00001 0.00000 -0.00002 -0.00002 -3.10279 D98 0.40943 -0.00002 0.00000 0.00319 0.00319 0.41261 D99 2.33975 -0.00001 0.00000 -0.00099 -0.00099 2.33875 D100 -1.38978 -0.00002 0.00000 0.00124 0.00124 -1.38854 D101 0.05349 -0.00002 0.00000 0.00348 0.00347 0.05696 D102 1.98381 -0.00001 0.00000 -0.00070 -0.00071 1.98310 D103 -1.74572 -0.00002 0.00000 0.00153 0.00153 -1.74419 D104 -1.61401 -0.00001 0.00000 0.00317 0.00317 -1.61084 D105 0.31631 0.00000 0.00000 -0.00101 -0.00101 0.31530 D106 2.86998 -0.00001 0.00000 0.00122 0.00122 2.87120 D107 1.17243 -0.00001 0.00000 0.00360 0.00360 1.17603 D108 3.10275 0.00000 0.00000 -0.00058 -0.00058 3.10217 D109 -0.62678 0.00000 0.00000 0.00165 0.00165 -0.62512 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.005845 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-1.312512D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.306456 -2.386856 0.487542 2 1 0 -8.283554 -1.346034 0.758860 3 6 0 -7.122053 -3.109732 0.558239 4 1 0 -7.064403 -4.060667 0.061808 5 6 0 -9.532562 -3.040003 0.494312 6 1 0 -10.435656 -2.455330 0.475807 7 1 0 -6.187274 -2.577572 0.587895 8 1 0 -9.618416 -3.986827 -0.005958 9 6 0 -8.419714 -4.492466 2.446840 10 1 0 -8.443310 -5.533073 2.174718 11 6 0 -7.193066 -3.840480 2.440426 12 1 0 -7.106450 -2.894073 2.941085 13 6 0 -9.603673 -3.769323 2.377010 14 1 0 -10.539068 -4.300241 2.346654 15 1 0 -6.290619 -4.426185 2.459019 16 1 0 -9.660447 -2.818519 2.873834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389374 2.121312 0.000000 4 H 2.127343 3.056378 1.074264 0.000000 5 C 1.389238 2.121211 2.412364 2.705665 0.000000 6 H 2.130333 2.437662 3.378610 3.756840 1.075995 7 H 2.130112 2.437274 1.076051 1.801582 3.378395 8 H 2.127131 3.056238 2.705446 2.555978 1.074298 9 C 2.878415 3.573214 2.676321 2.776994 2.675901 10 H 3.572670 4.422835 3.198641 2.921258 3.197754 11 C 2.677016 3.199858 2.020313 2.392250 3.146643 12 H 2.777978 2.923031 2.392637 3.106919 3.448770 13 C 2.676579 3.198977 3.146654 3.448613 2.020277 14 H 3.478778 4.041754 4.036302 4.165478 2.456099 15 H 3.479825 4.043472 2.457091 2.545381 4.036306 16 H 2.777412 2.921843 3.448222 4.023663 2.393227 6 7 8 9 10 6 H 0.000000 7 H 4.251618 0.000000 8 H 1.801517 3.756514 0.000000 9 C 3.478350 3.479409 2.776468 0.000000 10 H 4.040822 4.042610 2.920119 1.075857 0.000000 11 C 4.036429 2.457320 3.447975 1.389170 2.120986 12 H 4.165778 2.546087 4.023574 2.126923 3.055951 13 C 2.456287 4.036457 2.392919 1.389090 2.120891 14 H 2.629536 4.999893 2.545704 2.130411 2.437547 15 H 4.999873 2.632329 4.164538 2.130161 2.437233 16 H 2.546250 4.164913 3.108039 2.126933 3.055975 11 12 13 14 15 11 C 0.000000 12 H 1.074173 0.000000 13 C 2.412491 2.705618 0.000000 14 H 3.378743 3.756797 1.075993 0.000000 15 H 1.076014 1.801481 3.378538 4.251800 0.000000 16 H 2.705590 2.556000 1.074283 1.801497 3.756647 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 1.412391 0.000150 0.277799 2 1 0 1.803938 0.000489 1.279867 3 6 0 0.976950 -1.206300 -0.256271 4 1 0 0.823362 -1.278569 -1.317040 5 6 0 0.976806 1.206065 -0.257006 6 1 0 1.299813 2.126012 0.198106 7 1 0 1.300917 -2.125605 0.199590 8 1 0 0.823213 1.277409 -1.317871 9 6 0 -1.411897 0.000199 -0.277780 10 1 0 -1.802692 0.000581 -1.280151 11 6 0 -0.977259 -1.206301 0.256299 12 1 0 -0.824197 -1.278430 1.317062 13 6 0 -0.976984 1.206189 0.257019 14 1 0 -1.299679 2.126165 -0.198252 15 1 0 -1.300967 -2.125634 -0.199602 16 1 0 -0.823757 1.277570 1.317920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903747 4.0347701 2.4720004 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7689436881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321920 A.U. after 10 cycles Convg = 0.3683D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046310 0.000027661 0.000038063 2 1 0.000003868 0.000001973 0.000004648 3 6 -0.000023974 0.000081917 -0.000041177 4 1 0.000007722 0.000002293 0.000021968 5 6 -0.000010985 0.000045621 -0.000029566 6 1 0.000024224 0.000030128 -0.000052050 7 1 -0.000021241 -0.000043763 0.000008170 8 1 -0.000022605 -0.000004081 0.000085280 9 6 -0.000008604 -0.000346139 0.000033450 10 1 0.000003951 -0.000019284 0.000004215 11 6 0.000001087 0.000062726 -0.000010554 12 1 0.000040325 0.000079508 -0.000009712 13 6 -0.000030529 0.000102569 -0.000016277 14 1 0.000045560 -0.000055506 0.000058503 15 1 -0.000027119 0.000004860 -0.000005952 16 1 -0.000027989 0.000029518 -0.000089009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000346139 RMS 0.000063837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055773 RMS 0.000015024 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02523 -0.00054 0.00543 0.00701 0.00781 Eigenvalues --- 0.00783 0.00922 0.00979 0.01135 0.01167 Eigenvalues --- 0.01200 0.01204 0.01223 0.01331 0.01486 Eigenvalues --- 0.01526 0.01613 0.01948 0.02040 0.02627 Eigenvalues --- 0.03160 0.03494 0.03608 0.04702 0.05623 Eigenvalues --- 0.05938 0.06058 0.07168 0.18041 0.22451 Eigenvalues --- 0.23779 0.26269 0.26693 0.27050 0.28426 Eigenvalues --- 0.28930 0.31412 0.31489 0.31993 0.33626 Eigenvalues --- 0.39037 0.39081 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R23 R16 1 -0.31283 0.30203 0.18774 0.17724 -0.17715 R24 R13 R14 R26 R22 1 -0.17577 -0.17402 -0.17091 0.13411 0.12848 RFO step: Lambda0=5.631228574D-10 Lambda=-5.40659023D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03346160 RMS(Int)= 0.00155892 Iteration 2 RMS(Cart)= 0.00080251 RMS(Int)= 0.00081482 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00081482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00027 0.00027 2.03333 R2 2.62554 -0.00004 0.00000 -0.00158 0.00025 2.62578 R3 2.62528 -0.00001 0.00000 -0.00120 0.00046 2.62574 R4 5.43942 0.00006 0.00000 0.01979 0.01981 5.45923 R5 5.05883 -0.00001 0.00000 0.03388 0.03253 5.09136 R6 5.24962 0.00000 0.00000 0.08495 0.08433 5.33395 R7 5.05800 0.00001 0.00000 -0.03370 -0.03512 5.02288 R8 5.24855 -0.00001 0.00000 -0.12641 -0.12736 5.12119 R9 2.03007 0.00001 0.00000 -0.00417 -0.00406 2.02600 R10 2.03344 -0.00003 0.00000 -0.00039 -0.00002 2.03342 R11 5.05751 0.00004 0.00000 0.06130 0.06029 5.11780 R12 3.81784 0.00000 0.00000 0.00800 0.00779 3.82563 R13 4.52143 0.00000 0.00000 -0.02333 -0.02303 4.49840 R14 4.64323 -0.00001 0.00000 0.00644 0.00697 4.65020 R15 5.24776 0.00001 0.00000 0.10573 0.10523 5.35299 R16 4.52070 -0.00001 0.00000 -0.02517 -0.02478 4.49592 R17 2.03334 -0.00001 0.00000 0.00016 0.00075 2.03408 R18 2.03013 0.00001 0.00000 -0.00231 -0.00222 2.02790 R19 5.05672 0.00004 0.00000 -0.01067 -0.01236 5.04436 R20 3.81777 0.00000 0.00000 0.00969 0.00950 3.82727 R21 4.64136 0.00002 0.00000 0.03081 0.03137 4.67273 R22 4.52254 -0.00003 0.00000 -0.01700 -0.01608 4.50647 R23 4.64171 0.00001 0.00000 0.02500 0.02538 4.66709 R24 4.64366 -0.00002 0.00000 0.00469 0.00534 4.64900 R25 5.24676 0.00000 0.00000 -0.10557 -0.10659 5.14017 R26 4.52196 -0.00003 0.00000 -0.01516 -0.01415 4.50781 R27 2.03308 0.00002 0.00000 -0.00020 -0.00020 2.03287 R28 2.62515 0.00004 0.00000 0.00854 0.01022 2.63537 R29 2.62500 0.00005 0.00000 0.00650 0.00837 2.63337 R30 2.02989 0.00005 0.00000 0.00148 0.00177 2.03166 R31 2.03337 -0.00002 0.00000 0.00003 0.00046 2.03383 R32 2.03333 -0.00002 0.00000 -0.00001 0.00052 2.03385 R33 2.03010 0.00001 0.00000 -0.00072 -0.00067 2.02943 A1 2.06278 0.00000 0.00000 0.00267 0.00296 2.06574 A2 2.06281 0.00000 0.00000 -0.00367 -0.00289 2.05992 A3 2.13753 0.00001 0.00000 0.00662 0.00617 2.14370 A4 1.90975 0.00000 0.00000 0.03553 0.03525 1.94499 A5 1.51548 -0.00001 0.00000 0.03968 0.04001 1.55548 A6 1.90920 0.00000 0.00000 -0.02508 -0.02525 1.88394 A7 1.51483 0.00000 0.00000 -0.03209 -0.03178 1.48305 A8 2.10309 0.00000 0.00000 0.00492 0.00350 2.10659 A9 1.67951 0.00000 0.00000 0.01740 0.01627 1.69578 A10 1.86607 0.00001 0.00000 0.00708 0.00540 1.87146 A11 1.67923 0.00000 0.00000 -0.01124 -0.01245 1.66678 A12 1.86617 0.00001 0.00000 0.00888 0.00717 1.87335 A13 0.77022 0.00002 0.00000 -0.00341 -0.00296 0.76726 A14 0.77030 0.00001 0.00000 0.01224 0.01247 0.78277 A15 0.93494 0.00000 0.00000 -0.00057 -0.00015 0.93479 A16 1.03746 0.00001 0.00000 0.01060 0.01096 1.04842 A17 1.03743 0.00002 0.00000 -0.00126 -0.00091 1.03652 A18 0.95620 0.00002 0.00000 0.00944 0.00995 0.96615 A19 2.07464 0.00001 0.00000 0.00560 0.00625 2.08089 A20 2.07676 -0.00001 0.00000 -0.00719 -0.00742 2.06933 A21 2.22255 0.00001 0.00000 0.01213 0.00897 2.23152 A22 1.98656 -0.00001 0.00000 0.00377 0.00368 1.99025 A23 2.14083 0.00000 0.00000 -0.02025 -0.02219 2.11864 A24 1.43544 -0.00001 0.00000 -0.04856 -0.04754 1.38790 A25 2.28799 0.00000 0.00000 -0.01177 -0.01295 2.27504 A26 1.49303 -0.00002 0.00000 -0.03715 -0.03622 1.45681 A27 1.52047 0.00000 0.00000 0.03151 0.03283 1.55329 A28 0.85919 0.00002 0.00000 -0.00121 -0.00072 0.85847 A29 0.85178 0.00000 0.00000 -0.00982 -0.00939 0.84239 A30 0.76072 0.00000 0.00000 0.00218 0.00218 0.76290 A31 2.07739 -0.00002 0.00000 -0.00026 -0.00060 2.07679 A32 2.07444 0.00002 0.00000 0.01557 0.01595 2.09040 A33 2.22256 0.00000 0.00000 -0.02420 -0.02666 2.19590 A34 1.98648 -0.00001 0.00000 -0.00108 -0.00122 1.98527 A35 2.28702 0.00002 0.00000 0.01591 0.01475 2.30178 A36 1.51861 0.00002 0.00000 -0.01376 -0.01246 1.50615 A37 1.49268 0.00000 0.00000 0.03236 0.03284 1.52552 A38 1.43662 -0.00003 0.00000 0.01410 0.01465 1.45127 A39 2.14159 -0.00002 0.00000 -0.00617 -0.00676 2.13483 A40 0.85212 -0.00001 0.00000 -0.00222 -0.00179 0.85033 A41 0.85921 0.00002 0.00000 0.00864 0.00937 0.86858 A42 0.76082 0.00000 0.00000 -0.00195 -0.00199 0.75882 A43 0.77051 -0.00001 0.00000 -0.00848 -0.00801 0.76250 A44 0.77049 0.00000 0.00000 0.00853 0.00871 0.77920 A45 2.13678 0.00001 0.00000 0.01357 0.01309 2.14987 A46 0.93515 -0.00002 0.00000 -0.00417 -0.00373 0.93142 A47 1.03775 -0.00001 0.00000 0.00707 0.00739 1.04514 A48 1.90908 0.00002 0.00000 0.04365 0.04326 1.95234 A49 1.67984 -0.00003 0.00000 -0.02300 -0.02414 1.65570 A50 1.03781 -0.00001 0.00000 -0.00550 -0.00514 1.03267 A51 0.95655 0.00000 0.00000 0.00710 0.00759 0.96414 A52 1.51463 0.00001 0.00000 0.05076 0.05085 1.56548 A53 1.86696 -0.00002 0.00000 -0.00292 -0.00493 1.86204 A54 1.90851 0.00001 0.00000 -0.01698 -0.01713 1.89138 A55 1.68012 -0.00003 0.00000 0.00445 0.00331 1.68342 A56 1.51400 0.00001 0.00000 -0.02198 -0.02155 1.49245 A57 1.86677 -0.00002 0.00000 -0.00526 -0.00667 1.86010 A58 2.06253 0.00002 0.00000 0.00988 0.01038 2.07291 A59 2.06249 0.00002 0.00000 0.00337 0.00406 2.06656 A60 2.10371 -0.00004 0.00000 -0.01195 -0.01339 2.09032 A61 0.85926 0.00000 0.00000 -0.00197 -0.00134 0.85793 A62 0.85158 -0.00001 0.00000 -0.00648 -0.00599 0.84559 A63 2.28762 -0.00001 0.00000 -0.00874 -0.01012 2.27750 A64 0.76078 0.00000 0.00000 0.00165 0.00161 0.76239 A65 2.14146 -0.00001 0.00000 -0.02220 -0.02423 2.11723 A66 1.49269 -0.00001 0.00000 -0.03509 -0.03410 1.45859 A67 2.22196 0.00000 0.00000 0.02300 0.02028 2.24224 A68 1.43595 -0.00002 0.00000 -0.04984 -0.04888 1.38707 A69 1.52027 0.00001 0.00000 0.03227 0.03353 1.55380 A70 2.07437 0.00004 0.00000 0.00942 0.00995 2.08432 A71 2.07718 -0.00002 0.00000 -0.01575 -0.01587 2.06131 A72 1.98657 -0.00001 0.00000 0.00239 0.00223 1.98881 A73 0.85192 -0.00001 0.00000 0.00168 0.00208 0.85400 A74 0.85918 0.00001 0.00000 0.00867 0.00925 0.86843 A75 2.28665 0.00001 0.00000 0.02147 0.02057 2.30722 A76 0.76084 0.00000 0.00000 -0.00185 -0.00192 0.75892 A77 2.22194 0.00000 0.00000 -0.01394 -0.01684 2.20510 A78 1.51844 0.00003 0.00000 -0.01093 -0.00955 1.50889 A79 1.43699 -0.00002 0.00000 0.01226 0.01292 1.44991 A80 1.49242 0.00000 0.00000 0.03592 0.03638 1.52880 A81 2.14203 -0.00002 0.00000 -0.00843 -0.00905 2.13298 A82 2.07774 -0.00004 0.00000 -0.00935 -0.00989 2.06785 A83 2.07436 0.00004 0.00000 0.01829 0.01898 2.09334 A84 1.98648 0.00000 0.00000 -0.00100 -0.00088 1.98560 D1 -2.87067 0.00000 0.00000 0.03465 0.03426 -2.83641 D2 -0.31587 0.00000 0.00000 0.03988 0.04007 -0.27580 D3 1.61292 0.00000 0.00000 0.09149 0.09132 1.70423 D4 0.62580 0.00000 0.00000 0.02308 0.02340 0.64920 D5 -3.10259 0.00000 0.00000 0.02832 0.02921 -3.07338 D6 -1.17380 0.00000 0.00000 0.07992 0.08045 -1.09335 D7 1.38903 -0.00001 0.00000 0.05235 0.05281 1.44184 D8 -2.33936 0.00000 0.00000 0.05759 0.05862 -2.28074 D9 -0.41056 0.00000 0.00000 0.10919 0.10986 -0.30070 D10 1.74489 -0.00001 0.00000 0.06784 0.06795 1.81284 D11 -1.98350 -0.00001 0.00000 0.07308 0.07376 -1.90974 D12 -0.05470 -0.00001 0.00000 0.12468 0.12500 0.07030 D13 0.31529 0.00001 0.00000 0.02310 0.02295 0.33824 D14 2.87073 0.00001 0.00000 0.04883 0.04931 2.92004 D15 -1.61130 -0.00001 0.00000 0.06563 0.06482 -1.54648 D16 3.10200 0.00002 0.00000 0.03592 0.03493 3.13693 D17 -0.62574 0.00002 0.00000 0.06165 0.06129 -0.56445 D18 1.17541 0.00000 0.00000 0.07845 0.07681 1.25222 D19 2.33926 0.00002 0.00000 0.05693 0.05594 2.39520 D20 -1.38849 0.00002 0.00000 0.08266 0.08230 -1.30618 D21 0.41267 0.00000 0.00000 0.09947 0.09782 0.51048 D22 1.98375 0.00001 0.00000 0.07404 0.07379 2.05754 D23 -1.74399 0.00001 0.00000 0.09977 0.10015 -1.64384 D24 0.05716 -0.00001 0.00000 0.11658 0.11566 0.17283 D25 -2.41966 0.00000 0.00000 -0.00382 -0.00394 -2.42360 D26 2.41973 -0.00001 0.00000 -0.01585 -0.01604 2.40370 D27 3.14080 0.00000 0.00000 -0.08517 -0.08541 3.05538 D28 -1.69709 0.00000 0.00000 0.07579 0.07565 -1.62143 D29 -3.14088 -0.00001 0.00000 0.06377 0.06355 -3.07733 D30 -2.41982 0.00000 0.00000 -0.00556 -0.00582 -2.42564 D31 -3.14072 -0.00001 0.00000 0.06777 0.06756 -3.07317 D32 1.69867 -0.00001 0.00000 0.05575 0.05546 1.75413 D33 2.41973 0.00000 0.00000 -0.01358 -0.01392 2.40581 D34 -2.46243 0.00000 0.00000 0.02382 0.02400 -2.43842 D35 -1.43401 0.00000 0.00000 0.03025 0.02983 -1.40418 D36 -1.98469 0.00000 0.00000 -0.08534 -0.08498 -2.06966 D37 1.67686 -0.00001 0.00000 0.02074 0.02080 1.69766 D38 2.70528 0.00000 0.00000 0.02717 0.02663 2.73191 D39 2.15460 -0.00001 0.00000 -0.08842 -0.08818 2.06642 D40 2.07174 0.00000 0.00000 0.08002 0.08049 2.15222 D41 3.10015 0.00000 0.00000 0.08645 0.08631 -3.09672 D42 2.54948 0.00000 0.00000 -0.02915 -0.02849 2.52098 D43 2.53066 -0.00001 0.00000 0.08463 0.08462 2.61528 D44 -2.72410 0.00000 0.00000 0.09106 0.09044 -2.63366 D45 3.00840 -0.00001 0.00000 -0.02454 -0.02437 2.98404 D46 1.43443 0.00000 0.00000 0.01980 0.02037 1.45479 D47 2.46280 0.00000 0.00000 0.01202 0.01205 2.47485 D48 1.98295 0.00001 0.00000 -0.07845 -0.07884 1.90411 D49 -2.70496 0.00000 0.00000 0.02235 0.02240 -2.68256 D50 -1.67658 0.00000 0.00000 0.01458 0.01408 -1.66250 D51 -2.15643 0.00002 0.00000 -0.07590 -0.07681 -2.23324 D52 -3.09866 0.00000 0.00000 0.08175 0.08190 -3.01676 D53 -2.07029 0.00000 0.00000 0.07397 0.07358 -1.99671 D54 -2.55014 0.00002 0.00000 -0.01650 -0.01731 -2.56745 D55 2.72573 -0.00001 0.00000 0.08781 0.08799 2.81372 D56 -2.52908 -0.00001 0.00000 0.08003 0.07967 -2.44941 D57 -3.00893 0.00001 0.00000 -0.01044 -0.01122 -3.02015 D58 2.54936 0.00001 0.00000 -0.02890 -0.02817 2.52119 D59 3.00835 0.00001 0.00000 -0.02569 -0.02550 2.98285 D60 -1.98518 0.00001 0.00000 -0.08125 -0.08092 -2.06609 D61 2.15441 0.00000 0.00000 -0.08936 -0.08875 2.06566 D62 2.07191 -0.00001 0.00000 0.07473 0.07528 2.14718 D63 2.53090 -0.00001 0.00000 0.07794 0.07794 2.60884 D64 -2.46262 0.00000 0.00000 0.02239 0.02253 -2.44010 D65 1.67696 -0.00002 0.00000 0.01428 0.01470 1.69166 D66 3.10018 -0.00001 0.00000 0.08313 0.08322 -3.09978 D67 -2.72401 -0.00001 0.00000 0.08634 0.08589 -2.63812 D68 -1.43435 -0.00001 0.00000 0.03078 0.03048 -1.40388 D69 2.70523 -0.00002 0.00000 0.02268 0.02265 2.72787 D70 -2.02890 0.00001 0.00000 0.07308 0.07292 -1.95597 D71 -0.90353 0.00001 0.00000 -0.05828 -0.05849 -0.96202 D72 -2.55016 0.00001 0.00000 -0.01715 -0.01784 -2.56800 D73 -3.00902 0.00001 0.00000 -0.00891 -0.00961 -3.01863 D74 1.98325 0.00000 0.00000 -0.08299 -0.08332 1.89993 D75 -2.15636 0.00001 0.00000 -0.07583 -0.07625 -2.23260 D76 -3.09875 0.00001 0.00000 0.08550 0.08585 -3.01290 D77 2.72558 0.00001 0.00000 0.09375 0.09409 2.81966 D78 1.43466 0.00001 0.00000 0.01966 0.02037 1.45503 D79 -2.70495 0.00002 0.00000 0.02683 0.02745 -2.67750 D80 -2.07052 0.00001 0.00000 0.07948 0.07913 -1.99138 D81 -2.52938 0.00000 0.00000 0.08773 0.08737 -2.44201 D82 2.46289 0.00000 0.00000 0.01364 0.01365 2.47655 D83 -1.67672 0.00001 0.00000 0.02080 0.02073 -1.65598 D84 2.03013 -0.00001 0.00000 0.05518 0.05512 2.08525 D85 0.90217 0.00000 0.00000 -0.04642 -0.04642 0.85575 D86 -0.41048 -0.00001 0.00000 0.10345 0.10450 -0.30598 D87 1.38918 -0.00001 0.00000 0.05633 0.05688 1.44606 D88 -2.33889 0.00000 0.00000 0.04991 0.05087 -2.28802 D89 -0.05447 -0.00002 0.00000 0.11537 0.11589 0.06142 D90 1.74519 -0.00002 0.00000 0.06825 0.06827 1.81346 D91 -1.98288 -0.00001 0.00000 0.06182 0.06226 -1.92062 D92 1.61247 -0.00001 0.00000 0.08979 0.09007 1.70254 D93 -2.87105 0.00000 0.00000 0.04266 0.04245 -2.82860 D94 -0.31593 0.00000 0.00000 0.03624 0.03644 -0.27949 D95 -1.17438 0.00000 0.00000 0.08490 0.08584 -1.08854 D96 0.62528 0.00000 0.00000 0.03777 0.03822 0.66350 D97 -3.10279 0.00001 0.00000 0.03135 0.03221 -3.07058 D98 0.41261 0.00001 0.00000 0.10514 0.10379 0.51640 D99 2.33875 0.00002 0.00000 0.06667 0.06546 2.40422 D100 -1.38854 0.00002 0.00000 0.08093 0.08048 -1.30806 D101 0.05696 0.00002 0.00000 0.12646 0.12560 0.18256 D102 1.98310 0.00002 0.00000 0.08799 0.08727 2.07037 D103 -1.74419 0.00002 0.00000 0.10225 0.10229 -1.64191 D104 -1.61084 0.00001 0.00000 0.06652 0.06616 -1.54468 D105 0.31530 0.00001 0.00000 0.02805 0.02783 0.34313 D106 2.87120 0.00001 0.00000 0.04231 0.04284 2.91404 D107 1.17603 0.00000 0.00000 0.07271 0.07164 1.24767 D108 3.10217 0.00000 0.00000 0.03423 0.03331 3.13548 D109 -0.62512 0.00000 0.00000 0.04850 0.04833 -0.57680 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.148366 0.001800 NO RMS Displacement 0.033441 0.001200 NO Predicted change in Energy=-1.644411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.322153 -2.383843 0.489438 2 1 0 -8.337556 -1.341579 0.756282 3 6 0 -7.115564 -3.068149 0.570640 4 1 0 -7.007654 -4.001974 0.055125 5 6 0 -9.528862 -3.072588 0.477461 6 1 0 -10.447446 -2.514642 0.418174 7 1 0 -6.205101 -2.499060 0.641729 8 1 0 -9.583392 -4.044144 0.025030 9 6 0 -8.437185 -4.503800 2.448594 10 1 0 -8.499696 -5.545172 2.186154 11 6 0 -7.190593 -3.879099 2.424033 12 1 0 -7.055140 -2.949786 2.947380 13 6 0 -9.597747 -3.734651 2.390256 14 1 0 -10.548652 -4.238554 2.404845 15 1 0 -6.312283 -4.500759 2.403074 16 1 0 -9.617696 -2.759581 2.839879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075992 0.000000 3 C 1.389505 2.123387 0.000000 4 H 2.129526 3.055808 1.072114 0.000000 5 C 1.389481 2.119751 2.415100 2.720040 0.000000 6 H 2.130506 2.437628 3.380984 3.765120 1.076390 7 H 2.125648 2.429043 1.076038 1.801928 3.376878 8 H 2.136117 3.064424 2.709323 2.576259 1.073121 9 C 2.888899 3.587964 2.708226 2.832681 2.669361 10 H 3.592264 4.443086 3.265172 3.024721 3.176867 11 C 2.694230 3.245909 2.024434 2.379136 3.147555 12 H 2.822604 3.005301 2.380452 3.078066 3.497839 13 C 2.657994 3.159865 3.149041 3.497554 2.025304 14 H 3.473620 3.999896 4.064511 4.256269 2.472702 15 H 3.490403 4.098057 2.460782 2.499038 4.011738 16 H 2.710015 2.826811 3.391950 4.013816 2.384719 6 7 8 9 10 6 H 0.000000 7 H 4.248260 0.000000 8 H 1.800146 3.765694 0.000000 9 C 3.481451 3.502277 2.720061 0.000000 10 H 4.012928 4.114513 2.845687 1.075750 0.000000 11 C 4.061072 2.460144 3.392336 1.394577 2.132167 12 H 4.253701 2.498349 4.016193 2.138643 3.066306 13 C 2.469720 4.011743 2.385432 1.393520 2.127289 14 H 2.632295 5.000085 2.575469 2.128512 2.439938 15 H 4.998406 2.668450 4.069858 2.125392 2.433645 16 H 2.571602 4.067621 3.094294 2.142198 3.071937 11 12 13 14 15 11 C 0.000000 12 H 1.075110 0.000000 13 C 2.411721 2.718685 0.000000 14 H 3.377297 3.762963 1.076267 0.000000 15 H 1.076257 1.803780 3.373628 4.244476 0.000000 16 H 2.705010 2.571853 1.073928 1.800915 3.761417 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 1.413512 0.028316 0.272694 2 1 0 1.814069 0.070845 1.270444 3 6 0 1.002114 -1.203496 -0.221386 4 1 0 0.870352 -1.326049 -1.278291 5 6 0 0.957485 1.209955 -0.298643 6 1 0 1.290506 2.148944 0.108801 7 1 0 1.325450 -2.095464 0.286264 8 1 0 0.744752 1.246152 -1.349844 9 6 0 -1.422603 0.001579 -0.276371 10 1 0 -1.829957 0.036749 -1.271391 11 6 0 -0.973086 -1.220868 0.222030 12 1 0 -0.838495 -1.341813 1.281804 13 6 0 -0.977226 1.189590 0.299968 14 1 0 -1.332967 2.121264 -0.104732 15 1 0 -1.281119 -2.119083 -0.284581 16 1 0 -0.763766 1.228001 1.351767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866619 4.0140231 2.4651915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4724037302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618590938 A.U. after 12 cycles Convg = 0.9295D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000694423 -0.002064671 -0.001698700 2 1 0.000002273 -0.000204381 -0.000099749 3 6 -0.000484020 -0.000226602 0.002135561 4 1 -0.000274071 -0.000936211 -0.001232208 5 6 -0.000319150 0.001411204 0.001722374 6 1 0.000099208 -0.000191396 0.000985457 7 1 0.000358446 -0.000556143 -0.000661690 8 1 0.001061461 0.000631921 -0.002249062 9 6 0.000661270 0.010146667 0.000427845 10 1 0.000108281 0.000535582 0.000050810 11 6 -0.001567179 -0.002637854 -0.000330779 12 1 -0.001122651 -0.001095143 0.000060508 13 6 0.000623807 -0.005136723 -0.000619560 14 1 -0.000583683 0.000764640 -0.001184694 15 1 0.000863272 0.001009310 0.000671981 16 1 0.001267157 -0.001450200 0.002021904 ------------------------------------------------------------------- Cartesian Forces: Max 0.010146667 RMS 0.001957356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002250836 RMS 0.000442482 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02521 0.00133 0.00543 0.00704 0.00782 Eigenvalues --- 0.00784 0.00921 0.00983 0.01134 0.01166 Eigenvalues --- 0.01202 0.01205 0.01220 0.01347 0.01486 Eigenvalues --- 0.01551 0.01616 0.01949 0.02043 0.02643 Eigenvalues --- 0.03156 0.03490 0.03609 0.04692 0.05642 Eigenvalues --- 0.05949 0.06069 0.07259 0.17988 0.22356 Eigenvalues --- 0.23749 0.26167 0.26670 0.26804 0.28380 Eigenvalues --- 0.28889 0.31334 0.31434 0.31850 0.33462 Eigenvalues --- 0.39039 0.39081 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R16 R23 1 -0.31360 0.30095 0.18770 -0.17960 0.17699 R13 R24 R14 R26 D97 1 -0.17590 -0.17517 -0.17020 0.13268 -0.12844 RFO step: Lambda0=3.295842161D-06 Lambda=-1.12488400D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01933723 RMS(Int)= 0.00053981 Iteration 2 RMS(Cart)= 0.00027965 RMS(Int)= 0.00027994 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00027994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03333 -0.00022 0.00000 -0.00031 -0.00031 2.03302 R2 2.62578 0.00051 0.00000 -0.00008 0.00047 2.62626 R3 2.62574 -0.00051 0.00000 -0.00300 -0.00249 2.62325 R4 5.45923 -0.00145 0.00000 -0.01866 -0.01858 5.44065 R5 5.09136 -0.00008 0.00000 -0.01337 -0.01377 5.07759 R6 5.33395 -0.00032 0.00000 -0.03783 -0.03797 5.29598 R7 5.02288 -0.00021 0.00000 0.02219 0.02158 5.04446 R8 5.12119 -0.00008 0.00000 0.08344 0.08305 5.20424 R9 2.02600 0.00027 0.00000 0.00432 0.00434 2.03035 R10 2.03342 -0.00011 0.00000 -0.00029 -0.00017 2.03325 R11 5.11780 -0.00112 0.00000 -0.04220 -0.04239 5.07541 R12 3.82563 0.00013 0.00000 -0.00329 -0.00337 3.82226 R13 4.49840 -0.00003 0.00000 0.01884 0.01884 4.51724 R14 4.65020 0.00008 0.00000 -0.00324 -0.00308 4.64712 R15 5.35299 -0.00020 0.00000 -0.05653 -0.05657 5.29642 R16 4.49592 0.00062 0.00000 0.02399 0.02401 4.51993 R17 2.03408 -0.00033 0.00000 -0.00106 -0.00083 2.03325 R18 2.02790 -0.00035 0.00000 0.00208 0.00211 2.03001 R19 5.04436 -0.00083 0.00000 0.00012 -0.00061 5.04375 R20 3.82727 0.00030 0.00000 -0.00603 -0.00611 3.82116 R21 4.67273 -0.00019 0.00000 -0.02644 -0.02624 4.64649 R22 4.50647 0.00047 0.00000 0.02205 0.02248 4.52894 R23 4.66709 0.00005 0.00000 -0.01996 -0.01988 4.64721 R24 4.64900 0.00028 0.00000 -0.00424 -0.00402 4.64497 R25 5.14017 0.00007 0.00000 0.06539 0.06500 5.20517 R26 4.50781 0.00064 0.00000 0.02174 0.02227 4.53008 R27 2.03287 -0.00054 0.00000 0.00022 0.00022 2.03309 R28 2.63537 -0.00175 0.00000 -0.01085 -0.01033 2.62504 R29 2.63337 -0.00225 0.00000 -0.01145 -0.01084 2.62253 R30 2.03166 -0.00093 0.00000 -0.00214 -0.00199 2.02968 R31 2.03383 0.00007 0.00000 -0.00052 -0.00039 2.03344 R32 2.03385 0.00000 0.00000 -0.00072 -0.00052 2.03333 R33 2.02943 -0.00050 0.00000 0.00031 0.00032 2.02975 A1 2.06574 -0.00006 0.00000 -0.00219 -0.00215 2.06359 A2 2.05992 -0.00016 0.00000 0.00098 0.00130 2.06122 A3 2.14370 -0.00037 0.00000 -0.00584 -0.00597 2.13772 A4 1.94499 -0.00012 0.00000 -0.02157 -0.02164 1.92335 A5 1.55548 0.00004 0.00000 -0.02377 -0.02366 1.53182 A6 1.88394 0.00004 0.00000 0.01319 0.01316 1.89710 A7 1.48305 0.00015 0.00000 0.01750 0.01759 1.50064 A8 2.10659 0.00016 0.00000 -0.00191 -0.00243 2.10416 A9 1.69578 -0.00028 0.00000 -0.00992 -0.01032 1.68546 A10 1.87146 -0.00061 0.00000 -0.00733 -0.00786 1.86360 A11 1.66678 -0.00005 0.00000 0.00691 0.00644 1.67322 A12 1.87335 -0.00030 0.00000 -0.00489 -0.00549 1.86786 A13 0.76726 -0.00049 0.00000 -0.00016 -0.00002 0.76724 A14 0.78277 -0.00066 0.00000 -0.01087 -0.01085 0.77191 A15 0.93479 -0.00040 0.00000 -0.00048 -0.00038 0.93440 A16 1.04842 -0.00073 0.00000 -0.01065 -0.01055 1.03786 A17 1.03652 -0.00051 0.00000 -0.00063 -0.00054 1.03598 A18 0.96615 -0.00080 0.00000 -0.01052 -0.01033 0.95582 A19 2.08089 -0.00020 0.00000 -0.00585 -0.00564 2.07525 A20 2.06933 0.00028 0.00000 0.00516 0.00509 2.07443 A21 2.23152 -0.00025 0.00000 -0.00204 -0.00301 2.22851 A22 1.99025 -0.00012 0.00000 -0.00382 -0.00387 1.98638 A23 2.11864 0.00003 0.00000 0.01737 0.01673 2.13536 A24 1.38790 0.00035 0.00000 0.03082 0.03110 1.41900 A25 2.27504 -0.00013 0.00000 0.00736 0.00700 2.28204 A26 1.45681 0.00045 0.00000 0.01996 0.02027 1.47708 A27 1.55329 -0.00007 0.00000 -0.02049 -0.02007 1.53323 A28 0.85847 -0.00059 0.00000 -0.00095 -0.00083 0.85763 A29 0.84239 -0.00004 0.00000 0.00606 0.00616 0.84855 A30 0.76290 -0.00019 0.00000 -0.00217 -0.00215 0.76075 A31 2.07679 0.00043 0.00000 0.00459 0.00444 2.08122 A32 2.09040 -0.00095 0.00000 -0.01891 -0.01887 2.07153 A33 2.19590 -0.00002 0.00000 0.01933 0.01860 2.21450 A34 1.98527 0.00038 0.00000 0.00232 0.00226 1.98752 A35 2.30178 -0.00044 0.00000 -0.01059 -0.01095 2.29083 A36 1.50615 -0.00022 0.00000 0.00052 0.00093 1.50708 A37 1.52552 0.00038 0.00000 -0.01643 -0.01636 1.50916 A38 1.45127 0.00064 0.00000 0.00257 0.00276 1.45403 A39 2.13483 0.00018 0.00000 0.01120 0.01134 2.14617 A40 0.85033 -0.00011 0.00000 0.00329 0.00341 0.85374 A41 0.86858 -0.00085 0.00000 -0.00991 -0.00967 0.85891 A42 0.75882 -0.00005 0.00000 0.00135 0.00131 0.76014 A43 0.76250 0.00022 0.00000 0.00475 0.00490 0.76740 A44 0.77920 -0.00025 0.00000 -0.00709 -0.00711 0.77209 A45 2.14987 -0.00027 0.00000 -0.01164 -0.01180 2.13807 A46 0.93142 0.00024 0.00000 0.00315 0.00327 0.93470 A47 1.04514 -0.00021 0.00000 -0.00720 -0.00713 1.03801 A48 1.95234 -0.00038 0.00000 -0.02884 -0.02898 1.92336 A49 1.65570 0.00073 0.00000 0.01855 0.01812 1.67382 A50 1.03267 0.00018 0.00000 0.00307 0.00317 1.03583 A51 0.96414 -0.00030 0.00000 -0.00887 -0.00870 0.95544 A52 1.56548 -0.00046 0.00000 -0.03378 -0.03378 1.53170 A53 1.86204 0.00052 0.00000 0.00672 0.00593 1.86796 A54 1.89138 -0.00023 0.00000 0.00585 0.00581 1.89719 A55 1.68342 0.00055 0.00000 0.00343 0.00307 1.68650 A56 1.49245 -0.00016 0.00000 0.00812 0.00826 1.50071 A57 1.86010 0.00006 0.00000 0.00467 0.00429 1.86439 A58 2.07291 -0.00049 0.00000 -0.01011 -0.00994 2.06297 A59 2.06656 -0.00059 0.00000 -0.00596 -0.00567 2.06088 A60 2.09032 0.00115 0.00000 0.01564 0.01513 2.10545 A61 0.85793 0.00007 0.00000 -0.00071 -0.00053 0.85740 A62 0.84559 0.00015 0.00000 0.00312 0.00326 0.84886 A63 2.27750 0.00013 0.00000 0.00612 0.00569 2.28319 A64 0.76239 -0.00008 0.00000 -0.00167 -0.00170 0.76069 A65 2.11723 0.00025 0.00000 0.01727 0.01657 2.13380 A66 1.45859 0.00013 0.00000 0.01927 0.01959 1.47818 A67 2.24224 -0.00009 0.00000 -0.01336 -0.01412 2.22812 A68 1.38707 0.00040 0.00000 0.03037 0.03067 1.41774 A69 1.55380 -0.00021 0.00000 -0.01995 -0.01957 1.53423 A70 2.08432 -0.00072 0.00000 -0.00861 -0.00846 2.07586 A71 2.06131 0.00069 0.00000 0.01245 0.01244 2.07375 A72 1.98881 -0.00007 0.00000 -0.00180 -0.00186 1.98695 A73 0.85400 -0.00003 0.00000 -0.00051 -0.00039 0.85361 A74 0.86843 -0.00045 0.00000 -0.00958 -0.00941 0.85902 A75 2.30722 -0.00037 0.00000 -0.01661 -0.01680 2.29042 A76 0.75892 -0.00009 0.00000 0.00104 0.00098 0.75990 A77 2.20510 0.00014 0.00000 0.01013 0.00915 2.21425 A78 1.50889 -0.00039 0.00000 -0.00265 -0.00217 1.50672 A79 1.44991 0.00058 0.00000 0.00349 0.00372 1.45363 A80 1.52880 0.00021 0.00000 -0.02017 -0.02009 1.50871 A81 2.13298 0.00015 0.00000 0.01242 0.01251 2.14549 A82 2.06785 0.00089 0.00000 0.01413 0.01386 2.08171 A83 2.09334 -0.00129 0.00000 -0.02233 -0.02208 2.07125 A84 1.98560 0.00025 0.00000 0.00220 0.00236 1.98796 D1 -2.83641 -0.00006 0.00000 -0.01599 -0.01613 -2.85254 D2 -0.27580 -0.00018 0.00000 -0.02552 -0.02546 -0.30126 D3 1.70423 -0.00022 0.00000 -0.05402 -0.05412 1.65011 D4 0.64920 0.00017 0.00000 -0.00601 -0.00591 0.64328 D5 -3.07338 0.00006 0.00000 -0.01554 -0.01524 -3.08862 D6 -1.09335 0.00001 0.00000 -0.04403 -0.04391 -1.13726 D7 1.44184 0.00009 0.00000 -0.02450 -0.02436 1.41748 D8 -2.28074 -0.00002 0.00000 -0.03403 -0.03369 -2.31443 D9 -0.30070 -0.00006 0.00000 -0.06253 -0.06236 -0.36306 D10 1.81284 0.00012 0.00000 -0.03191 -0.03185 1.78099 D11 -1.90974 0.00000 0.00000 -0.04144 -0.04118 -1.95091 D12 0.07030 -0.00004 0.00000 -0.06993 -0.06985 0.00045 D13 0.33824 -0.00018 0.00000 -0.01153 -0.01156 0.32668 D14 2.92004 -0.00032 0.00000 -0.03426 -0.03398 2.88606 D15 -1.54648 -0.00025 0.00000 -0.03240 -0.03276 -1.57924 D16 3.13693 -0.00039 0.00000 -0.02209 -0.02242 3.11452 D17 -0.56445 -0.00053 0.00000 -0.04481 -0.04484 -0.60929 D18 1.25222 -0.00046 0.00000 -0.04296 -0.04362 1.20860 D19 2.39520 -0.00042 0.00000 -0.03249 -0.03277 2.36243 D20 -1.30618 -0.00057 0.00000 -0.05521 -0.05520 -1.36138 D21 0.51048 -0.00049 0.00000 -0.05335 -0.05398 0.45651 D22 2.05754 -0.00037 0.00000 -0.04253 -0.04253 2.01501 D23 -1.64384 -0.00051 0.00000 -0.06525 -0.06496 -1.70880 D24 0.17283 -0.00044 0.00000 -0.06340 -0.06374 0.10909 D25 -2.42360 -0.00007 0.00000 0.00156 0.00150 -2.42209 D26 2.40370 0.00040 0.00000 0.01430 0.01415 2.41785 D27 3.05538 0.00006 0.00000 0.04933 0.04920 3.10458 D28 -1.62143 -0.00015 0.00000 -0.04337 -0.04340 -1.66484 D29 -3.07733 0.00032 0.00000 -0.03063 -0.03076 -3.10809 D30 -2.42564 -0.00002 0.00000 0.00441 0.00429 -2.42135 D31 -3.07317 0.00015 0.00000 -0.03575 -0.03587 -3.10904 D32 1.75413 0.00062 0.00000 -0.02301 -0.02323 1.73090 D33 2.40581 0.00028 0.00000 0.01202 0.01182 2.41763 D34 -2.43842 -0.00006 0.00000 -0.01426 -0.01415 -2.45257 D35 -1.40418 -0.00027 0.00000 -0.01775 -0.01786 -1.42204 D36 -2.06966 0.00028 0.00000 0.04662 0.04677 -2.02290 D37 1.69766 0.00020 0.00000 -0.01105 -0.01106 1.68660 D38 2.73191 -0.00002 0.00000 -0.01455 -0.01476 2.71714 D39 2.06642 0.00054 0.00000 0.04982 0.04986 2.11628 D40 2.15222 -0.00007 0.00000 -0.04601 -0.04582 2.10640 D41 -3.09672 -0.00029 0.00000 -0.04950 -0.04953 3.13694 D42 2.52098 0.00027 0.00000 0.01487 0.01510 2.53608 D43 2.61528 0.00010 0.00000 -0.04676 -0.04684 2.56844 D44 -2.63366 -0.00011 0.00000 -0.05026 -0.05055 -2.68421 D45 2.98404 0.00044 0.00000 0.01411 0.01408 2.99812 D46 1.45479 -0.00002 0.00000 -0.01015 -0.00993 1.44487 D47 2.47485 0.00010 0.00000 -0.00364 -0.00366 2.47119 D48 1.90411 -0.00032 0.00000 0.04155 0.04138 1.94549 D49 -2.68256 -0.00020 0.00000 -0.01248 -0.01248 -2.69504 D50 -1.66250 -0.00009 0.00000 -0.00596 -0.00622 -1.66872 D51 -2.23324 -0.00050 0.00000 0.03922 0.03883 -2.19441 D52 -3.01676 -0.00026 0.00000 -0.04622 -0.04614 -3.06290 D53 -1.99671 -0.00015 0.00000 -0.03970 -0.03987 -2.03658 D54 -2.56745 -0.00057 0.00000 0.00548 0.00517 -2.56228 D55 2.81372 -0.00023 0.00000 -0.04904 -0.04896 2.76476 D56 -2.44941 -0.00012 0.00000 -0.04252 -0.04269 -2.49211 D57 -3.02015 -0.00054 0.00000 0.00266 0.00235 -3.01780 D58 2.52119 0.00003 0.00000 0.01602 0.01628 2.53747 D59 2.98285 0.00012 0.00000 0.01673 0.01666 2.99951 D60 -2.06609 0.00008 0.00000 0.04466 0.04476 -2.02133 D61 2.06566 0.00050 0.00000 0.05203 0.05227 2.11793 D62 2.14718 0.00001 0.00000 -0.04048 -0.04025 2.10693 D63 2.60884 0.00010 0.00000 -0.03977 -0.03987 2.56897 D64 -2.44010 0.00005 0.00000 -0.01184 -0.01177 -2.45187 D65 1.69166 0.00048 0.00000 -0.00448 -0.00427 1.68739 D66 -3.09978 0.00006 0.00000 -0.04594 -0.04582 3.13758 D67 -2.63812 0.00015 0.00000 -0.04523 -0.04544 -2.68356 D68 -1.40388 0.00010 0.00000 -0.01730 -0.01734 -1.42122 D69 2.72787 0.00053 0.00000 -0.00994 -0.00984 2.71804 D70 -1.95597 -0.00007 0.00000 -0.04167 -0.04171 -1.99769 D71 -0.96202 -0.00018 0.00000 0.03194 0.03185 -0.93017 D72 -2.56800 -0.00028 0.00000 0.00586 0.00561 -2.56239 D73 -3.01863 -0.00034 0.00000 0.00069 0.00042 -3.01821 D74 1.89993 0.00000 0.00000 0.04558 0.04544 1.94537 D75 -2.23260 -0.00037 0.00000 0.03803 0.03790 -2.19470 D76 -3.01290 -0.00067 0.00000 -0.05072 -0.05050 -3.06340 D77 2.81966 -0.00072 0.00000 -0.05589 -0.05570 2.76396 D78 1.45503 -0.00039 0.00000 -0.01100 -0.01067 1.44436 D79 -2.67750 -0.00075 0.00000 -0.01855 -0.01821 -2.69571 D80 -1.99138 -0.00025 0.00000 -0.04524 -0.04537 -2.03676 D81 -2.44201 -0.00031 0.00000 -0.05041 -0.05057 -2.49258 D82 2.47655 0.00003 0.00000 -0.00552 -0.00554 2.47100 D83 -1.65598 -0.00034 0.00000 -0.01308 -0.01309 -1.66907 D84 2.08525 0.00029 0.00000 -0.02475 -0.02481 2.06044 D85 0.85575 -0.00007 0.00000 0.02129 0.02127 0.87702 D86 -0.30598 0.00023 0.00000 -0.05736 -0.05700 -0.36298 D87 1.44606 0.00009 0.00000 -0.03030 -0.03008 1.41598 D88 -2.28802 -0.00011 0.00000 -0.02713 -0.02682 -2.31484 D89 0.06142 0.00044 0.00000 -0.06085 -0.06067 0.00075 D90 1.81346 0.00031 0.00000 -0.03378 -0.03375 1.77971 D91 -1.92062 0.00010 0.00000 -0.03062 -0.03049 -1.95111 D92 1.70254 0.00013 0.00000 -0.05193 -0.05182 1.65073 D93 -2.82860 -0.00001 0.00000 -0.02486 -0.02489 -2.85350 D94 -0.27949 -0.00021 0.00000 -0.02170 -0.02164 -0.30113 D95 -1.08854 0.00005 0.00000 -0.04933 -0.04905 -1.13759 D96 0.66350 -0.00009 0.00000 -0.02226 -0.02213 0.64137 D97 -3.07058 -0.00029 0.00000 -0.01910 -0.01887 -3.08945 D98 0.51640 -0.00076 0.00000 -0.05980 -0.06032 0.45608 D99 2.40422 -0.00037 0.00000 -0.04204 -0.04250 2.36172 D100 -1.30806 -0.00055 0.00000 -0.05258 -0.05271 -1.36077 D101 0.18256 -0.00103 0.00000 -0.07402 -0.07438 0.10818 D102 2.07037 -0.00065 0.00000 -0.05626 -0.05656 2.01382 D103 -1.64191 -0.00083 0.00000 -0.06679 -0.06677 -1.70867 D104 -1.54468 -0.00055 0.00000 -0.03511 -0.03525 -1.57993 D105 0.34313 -0.00016 0.00000 -0.01735 -0.01743 0.32571 D106 2.91404 -0.00035 0.00000 -0.02789 -0.02764 2.88640 D107 1.24767 -0.00045 0.00000 -0.03855 -0.03887 1.20880 D108 3.13548 -0.00007 0.00000 -0.02079 -0.02104 3.11444 D109 -0.57680 -0.00025 0.00000 -0.03133 -0.03125 -0.60805 Item Value Threshold Converged? Maximum Force 0.002251 0.000450 NO RMS Force 0.000442 0.000300 NO Maximum Displacement 0.088114 0.001800 NO RMS Displacement 0.019349 0.001200 NO Predicted change in Energy=-6.664206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.314782 -2.386655 0.486657 2 1 0 -8.308431 -1.345271 0.756626 3 6 0 -7.120484 -3.093149 0.563731 4 1 0 -7.041144 -4.036061 0.054826 5 6 0 -9.531487 -3.054956 0.487688 6 1 0 -10.443885 -2.485772 0.452587 7 1 0 -6.195417 -2.545688 0.610690 8 1 0 -9.595728 -4.009964 0.000021 9 6 0 -8.427668 -4.491641 2.447604 10 1 0 -8.467592 -5.532181 2.177098 11 6 0 -7.192004 -3.857120 2.435189 12 1 0 -7.084190 -2.919321 2.947546 13 6 0 -9.601773 -3.754539 2.383582 14 1 0 -10.546304 -4.269719 2.369248 15 1 0 -6.299920 -4.458836 2.436964 16 1 0 -9.635911 -2.796507 2.868035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075827 0.000000 3 C 1.389757 2.122146 0.000000 4 H 2.128185 3.055960 1.074413 0.000000 5 C 1.388164 2.119249 2.412505 2.711410 0.000000 6 H 2.131681 2.439948 3.380275 3.760353 1.075952 7 H 2.128940 2.434569 1.075950 1.801514 3.376959 8 H 2.124327 3.054533 2.699101 2.555304 1.074237 9 C 2.879067 3.573971 2.685793 2.802746 2.669036 10 H 3.574251 4.424170 3.219709 2.962628 3.181607 11 C 2.686946 3.220772 2.022652 2.391842 3.147922 12 H 2.802511 2.962521 2.390419 3.101095 3.472545 13 C 2.669415 3.181869 3.147394 3.472633 2.022071 14 H 3.474157 4.020077 4.047277 4.206815 2.458815 15 H 3.486733 4.068408 2.459152 2.530363 4.026610 16 H 2.753965 2.885539 3.424206 4.022867 2.396613 6 7 8 9 10 6 H 0.000000 7 H 4.251832 0.000000 8 H 1.802040 3.752217 0.000000 9 C 3.474009 3.484814 2.754458 0.000000 10 H 4.019985 4.066393 2.886087 1.075867 0.000000 11 C 4.047967 2.458015 3.425097 1.389113 2.121217 12 H 4.207177 2.527926 4.023087 2.127690 3.055229 13 C 2.459199 4.025882 2.397215 1.387783 2.118729 14 H 2.620409 4.999503 2.565990 2.131668 2.439627 15 H 5.000318 2.646948 4.123412 2.128028 2.432777 16 H 2.565885 4.122562 3.114418 2.123699 3.053896 11 12 13 14 15 11 C 0.000000 12 H 1.074058 0.000000 13 C 2.412504 2.711802 0.000000 14 H 3.380224 3.760882 1.075990 0.000000 15 H 1.076048 1.801632 3.376555 4.251133 0.000000 16 H 2.699063 2.555912 1.074098 1.802209 3.752066 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 1.412891 0.002204 0.277473 2 1 0 1.805163 0.017658 1.279115 3 6 0 0.977933 -1.212226 -0.239628 4 1 0 0.839765 -1.305046 -1.301069 5 6 0 0.977827 1.200050 -0.272877 6 1 0 1.308135 2.128065 0.159969 7 1 0 1.293144 -2.123011 0.238682 8 1 0 0.810372 1.249892 -1.332811 9 6 0 -1.412270 0.012119 -0.276958 10 1 0 -1.804782 0.030253 -1.278504 11 6 0 -0.987135 -1.205318 0.239514 12 1 0 -0.848234 -1.299751 1.300358 13 6 0 -0.969227 1.206890 0.272748 14 1 0 -1.292595 2.137233 -0.160436 15 1 0 -1.310254 -2.113130 -0.239392 16 1 0 -0.800828 1.255520 1.332448 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915830 4.0300958 2.4703075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7428460587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619227758 A.U. after 12 cycles Convg = 0.6922D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000675247 0.000593386 0.000251243 2 1 0.000132135 0.000040643 0.000087962 3 6 -0.000201672 -0.000435280 -0.000018075 4 1 -0.000174758 -0.000071477 0.000271938 5 6 -0.000188051 -0.000248765 -0.000274631 6 1 0.000147935 0.000144946 0.000222636 7 1 0.000113482 -0.000089460 -0.000274651 8 1 -0.000433228 -0.000017727 0.000058086 9 6 0.000349187 -0.001286332 -0.000128471 10 1 0.000117770 -0.000051752 -0.000069423 11 6 0.000164714 0.000511268 -0.000234407 12 1 -0.000113657 0.000248253 -0.000066040 13 6 -0.000390424 0.000487689 0.000106498 14 1 0.000205989 -0.000151702 -0.000160729 15 1 0.000096223 0.000209981 0.000225558 16 1 -0.000500891 0.000116332 0.000002505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001286332 RMS 0.000319156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404838 RMS 0.000077511 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02522 0.00077 0.00543 0.00709 0.00783 Eigenvalues --- 0.00785 0.00923 0.00985 0.01136 0.01166 Eigenvalues --- 0.01204 0.01211 0.01221 0.01361 0.01488 Eigenvalues --- 0.01563 0.01626 0.01953 0.02051 0.02652 Eigenvalues --- 0.03165 0.03492 0.03614 0.04699 0.05700 Eigenvalues --- 0.05958 0.06066 0.07389 0.18034 0.22449 Eigenvalues --- 0.23771 0.26233 0.26689 0.26967 0.28411 Eigenvalues --- 0.28960 0.31385 0.31485 0.31943 0.33578 Eigenvalues --- 0.39042 0.39083 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R23 R16 1 -0.31285 0.30207 0.18840 0.17790 -0.17789 R24 R13 R14 R26 R22 1 -0.17569 -0.17495 -0.17053 0.13376 0.12808 RFO step: Lambda0=1.407868527D-08 Lambda=-3.31217226D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02398417 RMS(Int)= 0.00078748 Iteration 2 RMS(Cart)= 0.00040391 RMS(Int)= 0.00042748 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00042748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00006 0.00000 0.00019 0.00019 2.03320 R2 2.62626 -0.00005 0.00000 -0.00277 -0.00185 2.62441 R3 2.62325 0.00021 0.00000 0.00569 0.00656 2.62981 R4 5.44065 0.00017 0.00000 0.00221 0.00200 5.44265 R5 5.07759 -0.00004 0.00000 -0.03507 -0.03589 5.04170 R6 5.29598 -0.00006 0.00000 -0.08505 -0.08545 5.21053 R7 5.04446 0.00012 0.00000 0.01879 0.01820 5.06266 R8 5.20424 0.00020 0.00000 0.06257 0.06249 5.26673 R9 2.03035 -0.00003 0.00000 -0.00216 -0.00196 2.02838 R10 2.03325 0.00008 0.00000 0.00045 0.00069 2.03394 R11 5.07541 0.00006 0.00000 -0.02412 -0.02495 5.05046 R12 3.82226 -0.00009 0.00000 -0.00992 -0.01008 3.81217 R13 4.51724 0.00000 0.00000 0.00110 0.00147 4.51870 R14 4.64712 -0.00003 0.00000 -0.00867 -0.00842 4.63870 R15 5.29642 -0.00009 0.00000 -0.08544 -0.08589 5.21053 R16 4.51993 -0.00010 0.00000 -0.01135 -0.01092 4.50901 R17 2.03325 0.00001 0.00000 -0.00018 0.00003 2.03329 R18 2.03001 0.00013 0.00000 -0.00007 0.00010 2.03011 R19 5.04375 0.00013 0.00000 0.02263 0.02211 5.06586 R20 3.82116 -0.00007 0.00000 -0.01128 -0.01145 3.80971 R21 4.64649 -0.00008 0.00000 -0.01040 -0.01022 4.63626 R22 4.52894 -0.00002 0.00000 -0.02445 -0.02436 4.50458 R23 4.64721 -0.00012 0.00000 -0.01462 -0.01439 4.63282 R24 4.64497 -0.00002 0.00000 0.00216 0.00239 4.64737 R25 5.20517 0.00014 0.00000 0.06102 0.06098 5.26615 R26 4.53008 -0.00005 0.00000 -0.02828 -0.02821 4.50188 R27 2.03309 0.00006 0.00000 -0.00017 -0.00017 2.03292 R28 2.62504 0.00028 0.00000 0.00247 0.00337 2.62841 R29 2.62253 0.00040 0.00000 0.00887 0.00972 2.63225 R30 2.02968 0.00009 0.00000 0.00062 0.00075 2.03042 R31 2.03344 0.00002 0.00000 -0.00033 -0.00003 2.03341 R32 2.03333 -0.00005 0.00000 -0.00044 -0.00018 2.03314 R33 2.02975 0.00016 0.00000 0.00099 0.00118 2.03093 A1 2.06359 0.00001 0.00000 -0.00098 -0.00073 2.06286 A2 2.06122 0.00004 0.00000 0.00341 0.00363 2.06485 A3 2.13772 0.00005 0.00000 0.00188 0.00162 2.13934 A4 1.92335 -0.00002 0.00000 -0.02069 -0.02081 1.90254 A5 1.53182 -0.00004 0.00000 -0.02606 -0.02587 1.50596 A6 1.89710 0.00002 0.00000 0.02058 0.02041 1.91751 A7 1.50064 0.00000 0.00000 0.02286 0.02315 1.52379 A8 2.10416 -0.00004 0.00000 -0.00223 -0.00282 2.10134 A9 1.68546 0.00004 0.00000 -0.00813 -0.00864 1.67681 A10 1.86360 0.00011 0.00000 0.00888 0.00795 1.87155 A11 1.67322 0.00003 0.00000 0.00940 0.00893 1.68215 A12 1.86786 0.00003 0.00000 -0.00254 -0.00337 1.86449 A13 0.76724 0.00007 0.00000 0.00571 0.00590 0.77314 A14 0.77191 0.00011 0.00000 0.00064 0.00082 0.77274 A15 0.93440 0.00009 0.00000 0.00149 0.00172 0.93613 A16 1.03786 0.00014 0.00000 0.00308 0.00323 1.04110 A17 1.03598 0.00008 0.00000 0.00287 0.00302 1.03900 A18 0.95582 0.00013 0.00000 0.00384 0.00396 0.95977 A19 2.07525 0.00004 0.00000 0.00154 0.00175 2.07700 A20 2.07443 -0.00007 0.00000 0.00145 0.00128 2.07571 A21 2.22851 0.00004 0.00000 -0.00938 -0.01109 2.21742 A22 1.98638 0.00001 0.00000 0.00125 0.00132 1.98770 A23 2.13536 0.00002 0.00000 0.00509 0.00416 2.13952 A24 1.41900 0.00000 0.00000 0.02206 0.02269 1.44169 A25 2.28204 0.00007 0.00000 0.01405 0.01339 2.29544 A26 1.47708 0.00001 0.00000 0.02926 0.02968 1.50676 A27 1.53323 0.00000 0.00000 -0.01797 -0.01722 1.51600 A28 0.85763 0.00008 0.00000 0.00290 0.00327 0.86090 A29 0.84855 0.00004 0.00000 0.00516 0.00545 0.85400 A30 0.76075 0.00003 0.00000 0.00052 0.00054 0.76129 A31 2.08122 -0.00005 0.00000 -0.00924 -0.00931 2.07192 A32 2.07153 0.00016 0.00000 0.01281 0.01310 2.08463 A33 2.21450 0.00001 0.00000 0.01359 0.01227 2.22677 A34 1.98752 -0.00008 0.00000 -0.00350 -0.00357 1.98395 A35 2.29083 0.00004 0.00000 -0.00497 -0.00560 2.28523 A36 1.50708 0.00001 0.00000 0.01957 0.02022 1.52730 A37 1.50916 -0.00013 0.00000 -0.03098 -0.03055 1.47861 A38 1.45403 -0.00011 0.00000 -0.03635 -0.03588 1.41815 A39 2.14617 -0.00001 0.00000 -0.01104 -0.01253 2.13364 A40 0.85374 0.00005 0.00000 -0.00298 -0.00277 0.85098 A41 0.85891 0.00015 0.00000 0.00469 0.00499 0.86390 A42 0.76014 0.00001 0.00000 0.00169 0.00172 0.76186 A43 0.76740 -0.00001 0.00000 0.00522 0.00539 0.77279 A44 0.77209 0.00008 0.00000 -0.00018 0.00001 0.77210 A45 2.13807 0.00003 0.00000 0.00166 0.00138 2.13944 A46 0.93470 0.00000 0.00000 0.00013 0.00039 0.93509 A47 1.03801 0.00007 0.00000 0.00243 0.00260 1.04060 A48 1.92336 0.00001 0.00000 -0.01957 -0.01969 1.90367 A49 1.67382 -0.00005 0.00000 0.00646 0.00604 1.67986 A50 1.03583 0.00001 0.00000 0.00377 0.00396 1.03979 A51 0.95544 0.00008 0.00000 0.00595 0.00611 0.96155 A52 1.53170 0.00001 0.00000 -0.02428 -0.02413 1.50758 A53 1.86796 -0.00004 0.00000 -0.00303 -0.00369 1.86427 A54 1.89719 0.00004 0.00000 0.02121 0.02102 1.91821 A55 1.68650 -0.00006 0.00000 -0.01323 -0.01377 1.67273 A56 1.50071 0.00002 0.00000 0.02368 0.02396 1.52467 A57 1.86439 0.00004 0.00000 0.00492 0.00387 1.86826 A58 2.06297 0.00004 0.00000 0.00226 0.00248 2.06545 A59 2.06088 0.00007 0.00000 0.00496 0.00520 2.06608 A60 2.10545 -0.00012 0.00000 -0.00829 -0.00889 2.09656 A61 0.85740 0.00001 0.00000 0.00450 0.00486 0.86226 A62 0.84886 -0.00001 0.00000 0.00372 0.00397 0.85282 A63 2.28319 0.00002 0.00000 0.00851 0.00769 2.29088 A64 0.76069 0.00002 0.00000 0.00069 0.00073 0.76143 A65 2.13380 0.00003 0.00000 0.01248 0.01160 2.14540 A66 1.47818 0.00003 0.00000 0.02348 0.02403 1.50221 A67 2.22812 0.00000 0.00000 -0.00716 -0.00881 2.21931 A68 1.41774 0.00002 0.00000 0.02821 0.02868 1.44642 A69 1.53423 0.00000 0.00000 -0.02306 -0.02229 1.51194 A70 2.07586 0.00004 0.00000 -0.00224 -0.00192 2.07394 A71 2.07375 -0.00006 0.00000 0.00513 0.00499 2.07874 A72 1.98695 0.00001 0.00000 -0.00106 -0.00108 1.98587 A73 0.85361 0.00003 0.00000 -0.00232 -0.00210 0.85151 A74 0.85902 0.00010 0.00000 0.00438 0.00469 0.86370 A75 2.29042 0.00004 0.00000 -0.00246 -0.00314 2.28728 A76 0.75990 0.00002 0.00000 0.00268 0.00271 0.76261 A77 2.21425 -0.00002 0.00000 0.01520 0.01392 2.22816 A78 1.50672 0.00004 0.00000 0.02164 0.02228 1.52900 A79 1.45363 -0.00010 0.00000 -0.03520 -0.03478 1.41885 A80 1.50871 -0.00010 0.00000 -0.02842 -0.02798 1.48073 A81 2.14549 0.00000 0.00000 -0.00886 -0.01037 2.13513 A82 2.08171 -0.00008 0.00000 -0.01119 -0.01124 2.07047 A83 2.07125 0.00018 0.00000 0.01348 0.01379 2.08505 A84 1.98796 -0.00007 0.00000 -0.00520 -0.00533 1.98263 D1 -2.85254 -0.00002 0.00000 -0.03357 -0.03373 -2.88626 D2 -0.30126 -0.00005 0.00000 -0.02546 -0.02533 -0.32658 D3 1.65011 -0.00009 0.00000 -0.06030 -0.06023 1.58988 D4 0.64328 -0.00005 0.00000 -0.03492 -0.03472 0.60856 D5 -3.08862 -0.00008 0.00000 -0.02681 -0.02632 -3.11494 D6 -1.13726 -0.00012 0.00000 -0.06166 -0.06122 -1.19848 D7 1.41748 -0.00007 0.00000 -0.05256 -0.05228 1.36520 D8 -2.31443 -0.00010 0.00000 -0.04445 -0.04388 -2.35831 D9 -0.36306 -0.00014 0.00000 -0.07930 -0.07878 -0.44184 D10 1.78099 -0.00008 0.00000 -0.06534 -0.06553 1.71546 D11 -1.95091 -0.00011 0.00000 -0.05723 -0.05713 -2.00805 D12 0.00045 -0.00015 0.00000 -0.09208 -0.09203 -0.09158 D13 0.32668 -0.00002 0.00000 -0.01987 -0.01995 0.30674 D14 2.88606 0.00001 0.00000 -0.02084 -0.02071 2.86535 D15 -1.57924 0.00001 0.00000 -0.05198 -0.05206 -1.63130 D16 3.11452 0.00000 0.00000 -0.01938 -0.01981 3.09470 D17 -0.60929 0.00003 0.00000 -0.02035 -0.02058 -0.62987 D18 1.20860 0.00003 0.00000 -0.05149 -0.05193 1.15667 D19 2.36243 -0.00001 0.00000 -0.03722 -0.03768 2.32475 D20 -1.36138 0.00002 0.00000 -0.03818 -0.03844 -1.39982 D21 0.45651 0.00002 0.00000 -0.06932 -0.06979 0.38671 D22 2.01501 -0.00003 0.00000 -0.05115 -0.05135 1.96365 D23 -1.70880 -0.00001 0.00000 -0.05211 -0.05212 -1.76092 D24 0.10909 -0.00001 0.00000 -0.08326 -0.08347 0.02562 D25 -2.42209 0.00002 0.00000 0.00490 0.00494 -2.41715 D26 2.41785 -0.00005 0.00000 -0.00066 -0.00054 2.41730 D27 3.10458 0.00009 0.00000 0.05830 0.05826 -3.12035 D28 -1.66484 -0.00005 0.00000 -0.05238 -0.05234 -1.71718 D29 -3.10809 -0.00012 0.00000 -0.05794 -0.05783 3.11727 D30 -2.42135 0.00002 0.00000 0.00102 0.00097 -2.42038 D31 -3.10904 -0.00010 0.00000 -0.05316 -0.05298 3.12117 D32 1.73090 -0.00017 0.00000 -0.05873 -0.05847 1.67243 D33 2.41763 -0.00003 0.00000 0.00024 0.00034 2.41797 D34 -2.45257 -0.00001 0.00000 -0.01590 -0.01589 -2.46846 D35 -1.42204 0.00002 0.00000 -0.01899 -0.01919 -1.44123 D36 -2.02290 0.00008 0.00000 0.06629 0.06631 -1.95658 D37 1.68660 -0.00006 0.00000 -0.01703 -0.01691 1.66970 D38 2.71714 -0.00003 0.00000 -0.02012 -0.02021 2.69693 D39 2.11628 0.00002 0.00000 0.06515 0.06529 2.18158 D40 2.10640 -0.00007 0.00000 -0.05670 -0.05638 2.05002 D41 3.13694 -0.00004 0.00000 -0.05979 -0.05969 3.07725 D42 2.53608 0.00002 0.00000 0.02548 0.02582 2.56190 D43 2.56844 -0.00010 0.00000 -0.06251 -0.06223 2.50621 D44 -2.68421 -0.00007 0.00000 -0.06560 -0.06554 -2.74975 D45 2.99812 -0.00001 0.00000 0.01967 0.01997 3.01808 D46 1.44487 0.00001 0.00000 -0.01803 -0.01784 1.42702 D47 2.47119 -0.00003 0.00000 -0.01532 -0.01537 2.45582 D48 1.94549 0.00011 0.00000 0.06182 0.06170 2.00719 D49 -2.69504 0.00004 0.00000 -0.01569 -0.01557 -2.71061 D50 -1.66872 0.00001 0.00000 -0.01298 -0.01310 -1.68182 D51 -2.19441 0.00014 0.00000 0.06417 0.06397 -2.13045 D52 -3.06290 -0.00001 0.00000 -0.05786 -0.05771 -3.12061 D53 -2.03658 -0.00004 0.00000 -0.05514 -0.05524 -2.09182 D54 -2.56228 0.00009 0.00000 0.02200 0.02183 -2.54045 D55 2.76476 -0.00001 0.00000 -0.06395 -0.06378 2.70098 D56 -2.49211 -0.00005 0.00000 -0.06123 -0.06131 -2.55341 D57 -3.01780 0.00009 0.00000 0.01591 0.01576 -3.00204 D58 2.53747 0.00001 0.00000 0.01825 0.01868 2.55615 D59 2.99951 0.00000 0.00000 0.01225 0.01264 3.01215 D60 -2.02133 0.00006 0.00000 0.05872 0.05888 -1.96245 D61 2.11793 0.00000 0.00000 0.05693 0.05711 2.17504 D62 2.10693 -0.00006 0.00000 -0.05955 -0.05928 2.04765 D63 2.56897 -0.00008 0.00000 -0.06555 -0.06532 2.50365 D64 -2.45187 -0.00002 0.00000 -0.01908 -0.01908 -2.47095 D65 1.68739 -0.00008 0.00000 -0.02087 -0.02085 1.66654 D66 3.13758 -0.00009 0.00000 -0.06277 -0.06277 3.07481 D67 -2.68356 -0.00010 0.00000 -0.06877 -0.06881 -2.75238 D68 -1.42122 -0.00004 0.00000 -0.02231 -0.02257 -1.44379 D69 2.71804 -0.00010 0.00000 -0.02409 -0.02434 2.69370 D70 -1.99769 -0.00011 0.00000 -0.05214 -0.05210 -2.04979 D71 -0.93017 0.00008 0.00000 0.04370 0.04354 -0.88664 D72 -2.56239 0.00007 0.00000 0.02319 0.02296 -2.53943 D73 -3.01821 0.00008 0.00000 0.01862 0.01850 -2.99971 D74 1.94537 0.00009 0.00000 0.06228 0.06214 2.00751 D75 -2.19470 0.00013 0.00000 0.06604 0.06570 -2.12900 D76 -3.06340 0.00004 0.00000 -0.05536 -0.05522 -3.11862 D77 2.76396 0.00004 0.00000 -0.05993 -0.05967 2.70429 D78 1.44436 0.00006 0.00000 -0.01627 -0.01604 1.42832 D79 -2.69571 0.00009 0.00000 -0.01251 -0.01248 -2.70819 D80 -2.03676 -0.00004 0.00000 -0.05387 -0.05399 -2.09074 D81 -2.49258 -0.00003 0.00000 -0.05844 -0.05844 -2.55102 D82 2.47100 -0.00002 0.00000 -0.01478 -0.01481 2.45619 D83 -1.66907 0.00002 0.00000 -0.01102 -0.01125 -1.68032 D84 2.06044 -0.00011 0.00000 -0.05311 -0.05284 2.00760 D85 0.87702 0.00008 0.00000 0.04405 0.04390 0.92092 D86 -0.36298 -0.00012 0.00000 -0.07933 -0.07874 -0.44172 D87 1.41598 -0.00005 0.00000 -0.04545 -0.04512 1.37086 D88 -2.31484 -0.00006 0.00000 -0.04247 -0.04183 -2.35667 D89 0.00075 -0.00015 0.00000 -0.09329 -0.09317 -0.09242 D90 1.77971 -0.00008 0.00000 -0.05940 -0.05955 1.72016 D91 -1.95111 -0.00009 0.00000 -0.05643 -0.05626 -2.00737 D92 1.65073 -0.00009 0.00000 -0.06165 -0.06156 1.58917 D93 -2.85350 -0.00002 0.00000 -0.02777 -0.02794 -2.88144 D94 -0.30113 -0.00003 0.00000 -0.02479 -0.02466 -0.32578 D95 -1.13759 -0.00008 0.00000 -0.05933 -0.05889 -1.19648 D96 0.64137 -0.00001 0.00000 -0.02544 -0.02527 0.61610 D97 -3.08945 -0.00002 0.00000 -0.02247 -0.02198 -3.11143 D98 0.45608 0.00002 0.00000 -0.06781 -0.06829 0.38779 D99 2.36172 -0.00002 0.00000 -0.03314 -0.03355 2.32816 D100 -1.36077 0.00003 0.00000 -0.04016 -0.04042 -1.40119 D101 0.10818 0.00004 0.00000 -0.07935 -0.07958 0.02859 D102 2.01382 0.00000 0.00000 -0.04467 -0.04485 1.96896 D103 -1.70867 0.00004 0.00000 -0.05170 -0.05172 -1.76039 D104 -1.57993 0.00002 0.00000 -0.05049 -0.05062 -1.63055 D105 0.32571 -0.00002 0.00000 -0.01582 -0.01589 0.30982 D106 2.88640 0.00002 0.00000 -0.02284 -0.02276 2.86365 D107 1.20880 0.00000 0.00000 -0.05334 -0.05383 1.15497 D108 3.11444 -0.00004 0.00000 -0.01867 -0.01910 3.09534 D109 -0.60805 0.00001 0.00000 -0.02569 -0.02597 -0.63402 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.103179 0.001800 NO RMS Displacement 0.023963 0.001200 NO Predicted change in Energy=-2.130546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.299520 -2.385850 0.490126 2 1 0 -8.266121 -1.345474 0.762370 3 6 0 -7.121962 -3.119217 0.555157 4 1 0 -7.077403 -4.076146 0.070974 5 6 0 -9.532438 -3.031199 0.499548 6 1 0 -10.428049 -2.434929 0.492284 7 1 0 -6.182201 -2.594770 0.571332 8 1 0 -9.638384 -3.974786 -0.002960 9 6 0 -8.414334 -4.497474 2.445374 10 1 0 -8.428487 -5.538306 2.173788 11 6 0 -7.193740 -3.830597 2.441516 12 1 0 -7.122022 -2.878457 2.934201 13 6 0 -9.604491 -3.777600 2.370913 14 1 0 -10.533148 -4.319479 2.332063 15 1 0 -6.283855 -4.404236 2.471361 16 1 0 -9.680567 -2.828859 2.870045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075925 0.000000 3 C 1.388776 2.120896 0.000000 4 H 2.127524 3.057393 1.073375 0.000000 5 C 1.391636 2.124689 2.412724 2.702367 0.000000 6 H 2.129096 2.435938 3.376746 3.754721 1.075969 7 H 2.129150 2.437203 1.076316 1.801727 3.379306 8 H 2.135511 3.063024 2.715856 2.564052 1.074288 9 C 2.880127 3.576251 2.672591 2.757295 2.680738 10 H 3.576217 4.426997 3.190449 2.895715 3.210509 11 C 2.667951 3.185179 2.017316 2.386063 3.143212 12 H 2.757293 2.894106 2.391195 3.103952 3.429427 13 C 2.679044 3.208407 3.145376 3.430018 2.016013 14 H 3.481487 4.055620 4.029171 4.136896 2.453405 15 H 3.473050 4.025674 2.454696 2.549356 4.040615 16 H 2.787035 2.939963 3.462582 4.020819 2.383723 6 7 8 9 10 6 H 0.000000 7 H 4.249591 0.000000 8 H 1.799999 3.765562 0.000000 9 C 3.481910 3.480622 2.786726 0.000000 10 H 4.056680 4.034609 2.940523 1.075775 0.000000 11 C 4.025934 2.459281 3.460135 1.390895 2.124276 12 H 4.133943 2.558689 4.020066 2.128435 3.059391 13 C 2.451582 4.043469 2.382290 1.392925 2.126483 14 H 2.635785 5.000554 2.524233 2.129295 2.437250 15 H 4.996925 2.625758 4.190412 2.132677 2.444200 16 H 2.523421 4.192546 3.093394 2.137281 3.064895 11 12 13 14 15 11 C 0.000000 12 H 1.074454 0.000000 13 C 2.412367 2.699705 0.000000 14 H 3.376778 3.751653 1.075893 0.000000 15 H 1.076032 1.801318 3.380738 4.252421 0.000000 16 H 2.715036 2.559830 1.074723 1.799519 3.765424 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 1.411847 0.016293 0.276631 2 1 0 1.805682 0.012383 1.277877 3 6 0 0.991688 -1.190220 -0.267878 4 1 0 0.822173 -1.252729 -1.325938 5 6 0 0.958236 1.222201 -0.249369 6 1 0 1.266376 2.139678 0.220731 7 1 0 1.337727 -2.109047 0.173109 8 1 0 0.803235 1.311196 -1.308685 9 6 0 -1.413989 -0.026025 -0.278343 10 1 0 -1.807584 -0.041375 -1.279412 11 6 0 -0.952875 -1.219014 0.268228 12 1 0 -0.786763 -1.273123 1.328384 13 6 0 -0.994832 1.192916 0.249605 14 1 0 -1.332225 2.100864 -0.218735 15 1 0 -1.265161 -2.150750 -0.170166 16 1 0 -0.843899 1.286000 1.309598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5872302 4.0397216 2.4741381 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563170864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619227223 A.U. after 12 cycles Convg = 0.6579D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001519663 -0.002037770 -0.000998805 2 1 -0.000240986 -0.000148277 -0.000209138 3 6 0.000256454 0.001093228 0.000185806 4 1 0.000044854 -0.000116723 -0.000842768 5 6 0.000368590 0.000960702 0.001164805 6 1 -0.000236101 -0.000021767 -0.000281554 7 1 -0.000041641 -0.000337954 0.000438893 8 1 0.001057336 0.000484124 -0.000676687 9 6 -0.000460810 0.004221813 0.000537790 10 1 -0.000168562 0.000179722 0.000098111 11 6 -0.000834298 -0.001365942 0.000658563 12 1 -0.000012823 -0.000356436 0.000108356 13 6 0.001031708 -0.001741252 -0.000548770 14 1 -0.000394761 0.000054952 0.000063332 15 1 -0.000036008 -0.000109055 -0.000172720 16 1 0.001186711 -0.000759364 0.000474788 ------------------------------------------------------------------- Cartesian Forces: Max 0.004221813 RMS 0.000942275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001315938 RMS 0.000231906 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02552 0.00160 0.00545 0.00706 0.00755 Eigenvalues --- 0.00786 0.00932 0.00942 0.01160 0.01167 Eigenvalues --- 0.01203 0.01216 0.01259 0.01359 0.01495 Eigenvalues --- 0.01560 0.01657 0.01954 0.02062 0.02738 Eigenvalues --- 0.03163 0.03496 0.03620 0.04708 0.05796 Eigenvalues --- 0.05955 0.06085 0.07695 0.18092 0.22547 Eigenvalues --- 0.23789 0.26289 0.26699 0.27160 0.28434 Eigenvalues --- 0.29064 0.31426 0.31516 0.32025 0.33646 Eigenvalues --- 0.39045 0.39085 Eigenvectors required to have negative eigenvalues: R20 R12 R21 R23 R24 1 0.31088 -0.30503 0.19269 0.18390 -0.17353 R16 R14 R13 R26 R22 1 -0.16800 -0.16706 -0.16597 0.14367 0.13731 RFO step: Lambda0=2.615721560D-07 Lambda=-1.91148353D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00848226 RMS(Int)= 0.00010134 Iteration 2 RMS(Cart)= 0.00005164 RMS(Int)= 0.00005827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 -0.00020 0.00000 -0.00013 -0.00013 2.03307 R2 2.62441 0.00012 0.00000 0.00093 0.00104 2.62545 R3 2.62981 -0.00072 0.00000 -0.00501 -0.00492 2.62489 R4 5.44265 -0.00059 0.00000 -0.00290 -0.00295 5.43971 R5 5.04170 0.00005 0.00000 0.01491 0.01479 5.05649 R6 5.21053 0.00004 0.00000 0.03270 0.03265 5.24318 R7 5.06266 -0.00036 0.00000 -0.00413 -0.00420 5.05846 R8 5.26673 -0.00044 0.00000 -0.01805 -0.01801 5.24872 R9 2.02838 0.00007 0.00000 0.00164 0.00167 2.03006 R10 2.03394 -0.00022 0.00000 -0.00083 -0.00080 2.03314 R11 5.05046 -0.00031 0.00000 0.00657 0.00644 5.05691 R12 3.81217 0.00026 0.00000 0.00503 0.00500 3.81718 R13 4.51870 0.00002 0.00000 0.00074 0.00080 4.51951 R14 4.63870 0.00010 0.00000 0.00470 0.00472 4.64342 R15 5.21053 0.00009 0.00000 0.03389 0.03383 5.24437 R16 4.50901 0.00036 0.00000 0.01130 0.01138 4.52039 R17 2.03329 -0.00006 0.00000 0.00000 0.00003 2.03332 R18 2.03011 -0.00044 0.00000 -0.00036 -0.00032 2.02979 R19 5.06586 -0.00041 0.00000 -0.00656 -0.00661 5.05925 R20 3.80971 0.00022 0.00000 0.00839 0.00835 3.81807 R21 4.63626 0.00021 0.00000 0.00801 0.00801 4.64427 R22 4.50458 0.00013 0.00000 0.01563 0.01562 4.52020 R23 4.63282 0.00035 0.00000 0.01105 0.01106 4.64388 R24 4.64737 0.00006 0.00000 -0.00531 -0.00529 4.64208 R25 5.26615 -0.00026 0.00000 -0.01614 -0.01609 5.25006 R26 4.50188 0.00024 0.00000 0.01864 0.01862 4.52050 R27 2.03292 -0.00020 0.00000 0.00015 0.00015 2.03307 R28 2.62841 -0.00094 0.00000 -0.00328 -0.00317 2.62524 R29 2.63225 -0.00132 0.00000 -0.00738 -0.00728 2.62497 R30 2.03042 -0.00023 0.00000 -0.00039 -0.00038 2.03004 R31 2.03341 -0.00006 0.00000 -0.00020 -0.00015 2.03325 R32 2.03314 0.00010 0.00000 0.00015 0.00020 2.03334 R33 2.03093 -0.00052 0.00000 -0.00116 -0.00112 2.02982 A1 2.06286 -0.00004 0.00000 -0.00024 -0.00021 2.06266 A2 2.06485 -0.00012 0.00000 -0.00211 -0.00209 2.06277 A3 2.13934 -0.00018 0.00000 -0.00165 -0.00168 2.13766 A4 1.90254 -0.00001 0.00000 0.00630 0.00629 1.90882 A5 1.50596 0.00004 0.00000 0.00815 0.00818 1.51414 A6 1.91751 -0.00002 0.00000 -0.00706 -0.00708 1.91043 A7 1.52379 0.00005 0.00000 -0.00774 -0.00768 1.51611 A8 2.10134 0.00014 0.00000 0.00218 0.00212 2.10346 A9 1.67681 -0.00013 0.00000 0.00239 0.00233 1.67915 A10 1.87155 -0.00035 0.00000 -0.00510 -0.00522 1.86632 A11 1.68215 -0.00007 0.00000 -0.00194 -0.00198 1.68017 A12 1.86449 -0.00009 0.00000 0.00235 0.00226 1.86675 A13 0.77314 -0.00019 0.00000 -0.00241 -0.00240 0.77075 A14 0.77274 -0.00039 0.00000 -0.00264 -0.00263 0.77011 A15 0.93613 -0.00028 0.00000 -0.00116 -0.00114 0.93499 A16 1.04110 -0.00046 0.00000 -0.00375 -0.00374 1.03736 A17 1.03900 -0.00025 0.00000 -0.00111 -0.00111 1.03789 A18 0.95977 -0.00042 0.00000 -0.00340 -0.00341 0.95637 A19 2.07700 -0.00018 0.00000 -0.00259 -0.00258 2.07441 A20 2.07571 0.00027 0.00000 0.00210 0.00207 2.07778 A21 2.21742 -0.00015 0.00000 0.00444 0.00422 2.22164 A22 1.98770 -0.00004 0.00000 -0.00130 -0.00127 1.98643 A23 2.13952 0.00000 0.00000 0.00210 0.00200 2.14152 A24 1.44169 0.00010 0.00000 -0.00483 -0.00474 1.43695 A25 2.29544 -0.00021 0.00000 -0.00769 -0.00776 2.28768 A26 1.50676 0.00003 0.00000 -0.01311 -0.01307 1.49369 A27 1.51600 -0.00007 0.00000 0.00257 0.00267 1.51867 A28 0.86090 -0.00024 0.00000 -0.00142 -0.00137 0.85953 A29 0.85400 -0.00012 0.00000 -0.00219 -0.00215 0.85185 A30 0.76129 -0.00009 0.00000 -0.00049 -0.00049 0.76081 A31 2.07192 0.00016 0.00000 0.00512 0.00511 2.07703 A32 2.08463 -0.00056 0.00000 -0.01045 -0.01043 2.07420 A33 2.22677 -0.00003 0.00000 -0.00433 -0.00446 2.22230 A34 1.98395 0.00027 0.00000 0.00287 0.00286 1.98681 A35 2.28523 -0.00016 0.00000 0.00251 0.00244 2.28766 A36 1.52730 0.00002 0.00000 -0.00651 -0.00642 1.52088 A37 1.47861 0.00037 0.00000 0.01410 0.01415 1.49277 A38 1.41815 0.00036 0.00000 0.01698 0.01705 1.43519 A39 2.13364 0.00009 0.00000 0.00747 0.00717 2.14081 A40 0.85098 -0.00015 0.00000 0.00042 0.00044 0.85142 A41 0.86390 -0.00050 0.00000 -0.00504 -0.00500 0.85889 A42 0.76186 -0.00006 0.00000 -0.00110 -0.00108 0.76077 A43 0.77279 0.00004 0.00000 -0.00216 -0.00215 0.77064 A44 0.77210 -0.00027 0.00000 -0.00205 -0.00204 0.77006 A45 2.13944 -0.00013 0.00000 -0.00136 -0.00140 2.13805 A46 0.93509 0.00000 0.00000 -0.00015 -0.00011 0.93497 A47 1.04060 -0.00025 0.00000 -0.00324 -0.00323 1.03738 A48 1.90367 -0.00011 0.00000 0.00547 0.00545 1.90912 A49 1.67986 0.00019 0.00000 0.00006 0.00003 1.67989 A50 1.03979 -0.00003 0.00000 -0.00208 -0.00206 1.03773 A51 0.96155 -0.00028 0.00000 -0.00526 -0.00525 0.95630 A52 1.50758 -0.00012 0.00000 0.00692 0.00694 1.51451 A53 1.86427 0.00010 0.00000 0.00209 0.00205 1.86633 A54 1.91821 -0.00009 0.00000 -0.00739 -0.00742 1.91079 A55 1.67273 0.00017 0.00000 0.00629 0.00623 1.67896 A56 1.52467 -0.00002 0.00000 -0.00816 -0.00811 1.51656 A57 1.86826 -0.00011 0.00000 -0.00194 -0.00209 1.86617 A58 2.06545 -0.00016 0.00000 -0.00275 -0.00273 2.06273 A59 2.06608 -0.00023 0.00000 -0.00314 -0.00312 2.06296 A60 2.09656 0.00041 0.00000 0.00668 0.00662 2.10318 A61 0.86226 -0.00004 0.00000 -0.00282 -0.00277 0.85949 A62 0.85282 0.00005 0.00000 -0.00069 -0.00066 0.85216 A63 2.29088 -0.00002 0.00000 -0.00217 -0.00229 2.28858 A64 0.76143 -0.00008 0.00000 -0.00057 -0.00056 0.76086 A65 2.14540 -0.00007 0.00000 -0.00442 -0.00451 2.14089 A66 1.50221 0.00000 0.00000 -0.00778 -0.00772 1.49449 A67 2.21931 -0.00001 0.00000 0.00301 0.00281 2.22211 A68 1.44642 0.00000 0.00000 -0.01009 -0.01005 1.43637 A69 1.51194 -0.00008 0.00000 0.00725 0.00735 1.51930 A70 2.07394 -0.00013 0.00000 0.00071 0.00075 2.07469 A71 2.07874 0.00022 0.00000 -0.00147 -0.00148 2.07725 A72 1.98587 -0.00007 0.00000 0.00050 0.00050 1.98637 A73 0.85151 -0.00010 0.00000 0.00000 0.00001 0.85153 A74 0.86370 -0.00036 0.00000 -0.00472 -0.00468 0.85902 A75 2.28728 -0.00014 0.00000 0.00083 0.00074 2.28802 A76 0.76261 -0.00008 0.00000 -0.00186 -0.00185 0.76077 A77 2.22816 0.00009 0.00000 -0.00529 -0.00542 2.22274 A78 1.52900 -0.00008 0.00000 -0.00802 -0.00793 1.52107 A79 1.41885 0.00032 0.00000 0.01611 0.01616 1.43501 A80 1.48073 0.00027 0.00000 0.01222 0.01227 1.49300 A81 2.13513 0.00006 0.00000 0.00577 0.00546 2.14058 A82 2.07047 0.00025 0.00000 0.00653 0.00652 2.07699 A83 2.08505 -0.00061 0.00000 -0.01114 -0.01110 2.07394 A84 1.98263 0.00022 0.00000 0.00424 0.00423 1.98685 D1 -2.88626 0.00000 0.00000 0.01422 0.01420 -2.87206 D2 -0.32658 0.00008 0.00000 0.01048 0.01050 -0.31608 D3 1.58988 0.00012 0.00000 0.02030 0.02032 1.61020 D4 0.60856 0.00011 0.00000 0.01516 0.01518 0.62374 D5 -3.11494 0.00019 0.00000 0.01142 0.01148 -3.10347 D6 -1.19848 0.00024 0.00000 0.02124 0.02129 -1.17718 D7 1.36520 0.00013 0.00000 0.02121 0.02124 1.38645 D8 -2.35831 0.00021 0.00000 0.01747 0.01755 -2.34076 D9 -0.44184 0.00026 0.00000 0.02729 0.02736 -0.41448 D10 1.71546 0.00016 0.00000 0.02648 0.02642 1.74188 D11 -2.00805 0.00024 0.00000 0.02274 0.02272 -1.98533 D12 -0.09158 0.00028 0.00000 0.03256 0.03254 -0.05904 D13 0.30674 0.00003 0.00000 0.00819 0.00819 0.31492 D14 2.86535 -0.00013 0.00000 0.00460 0.00461 2.86996 D15 -1.63130 -0.00014 0.00000 0.01674 0.01673 -1.61456 D16 3.09470 -0.00006 0.00000 0.00762 0.00758 3.10229 D17 -0.62987 -0.00022 0.00000 0.00403 0.00401 -0.62586 D18 1.15667 -0.00024 0.00000 0.01617 0.01613 1.17280 D19 2.32475 -0.00007 0.00000 0.01368 0.01363 2.33838 D20 -1.39982 -0.00023 0.00000 0.01009 0.01006 -1.38977 D21 0.38671 -0.00024 0.00000 0.02222 0.02218 0.40889 D22 1.96365 -0.00002 0.00000 0.01847 0.01846 1.98211 D23 -1.76092 -0.00018 0.00000 0.01488 0.01488 -1.74604 D24 0.02562 -0.00019 0.00000 0.02702 0.02700 0.05262 D25 -2.41715 -0.00009 0.00000 -0.00239 -0.00237 -2.41952 D26 2.41730 0.00018 0.00000 0.00270 0.00273 2.42003 D27 -3.12035 -0.00015 0.00000 -0.01897 -0.01897 -3.13932 D28 -1.71718 0.00001 0.00000 0.01760 0.01762 -1.69957 D29 3.11727 0.00027 0.00000 0.02270 0.02272 3.13998 D30 -2.42038 -0.00005 0.00000 0.00103 0.00101 -2.41937 D31 3.12117 0.00019 0.00000 0.01879 0.01884 3.14001 D32 1.67243 0.00046 0.00000 0.02389 0.02394 1.69637 D33 2.41797 0.00013 0.00000 0.00222 0.00224 2.42021 D34 -2.46846 -0.00001 0.00000 0.00533 0.00534 -2.46312 D35 -1.44123 -0.00012 0.00000 0.00627 0.00625 -1.43498 D36 -1.95658 -0.00007 0.00000 -0.02459 -0.02459 -1.98118 D37 1.66970 0.00016 0.00000 0.00637 0.00639 1.67609 D38 2.69693 0.00005 0.00000 0.00731 0.00730 2.70423 D39 2.18158 0.00010 0.00000 -0.02355 -0.02354 2.15803 D40 2.05002 0.00007 0.00000 0.01876 0.01881 2.06884 D41 3.07725 -0.00004 0.00000 0.01970 0.01973 3.09698 D42 2.56190 0.00001 0.00000 -0.01116 -0.01112 2.55079 D43 2.50621 0.00015 0.00000 0.02147 0.02152 2.52773 D44 -2.74975 0.00005 0.00000 0.02241 0.02243 -2.72732 D45 3.01808 0.00010 0.00000 -0.00845 -0.00841 3.00967 D46 1.42702 -0.00005 0.00000 0.00653 0.00654 1.43356 D47 2.45582 0.00007 0.00000 0.00630 0.00629 2.46211 D48 2.00719 -0.00018 0.00000 -0.02166 -0.02168 1.98551 D49 -2.71061 -0.00017 0.00000 0.00491 0.00492 -2.70569 D50 -1.68182 -0.00006 0.00000 0.00468 0.00467 -1.67714 D51 -2.13045 -0.00030 0.00000 -0.02328 -0.02330 -2.15375 D52 -3.12061 -0.00011 0.00000 0.01907 0.01908 -3.10153 D53 -2.09182 0.00000 0.00000 0.01884 0.01883 -2.07299 D54 -2.54045 -0.00024 0.00000 -0.00913 -0.00914 -2.54959 D55 2.70098 -0.00012 0.00000 0.02153 0.02154 2.72252 D56 -2.55341 -0.00001 0.00000 0.02129 0.02129 -2.53213 D57 -3.00204 -0.00025 0.00000 -0.00667 -0.00668 -3.00873 D58 2.55615 0.00005 0.00000 -0.00526 -0.00519 2.55096 D59 3.01215 0.00009 0.00000 -0.00249 -0.00243 3.00972 D60 -1.96245 0.00000 0.00000 -0.01834 -0.01830 -1.98075 D61 2.17504 0.00021 0.00000 -0.01680 -0.01677 2.15827 D62 2.04765 0.00006 0.00000 0.02102 0.02105 2.06870 D63 2.50365 0.00010 0.00000 0.02379 0.02381 2.52746 D64 -2.47095 0.00002 0.00000 0.00794 0.00794 -2.46301 D65 1.66654 0.00022 0.00000 0.00948 0.00947 1.67601 D66 3.07481 0.00011 0.00000 0.02208 0.02208 3.09689 D67 -2.75238 0.00015 0.00000 0.02485 0.02484 -2.72754 D68 -1.44379 0.00007 0.00000 0.00901 0.00897 -1.43482 D69 2.69370 0.00027 0.00000 0.01055 0.01050 2.70420 D70 -2.04979 0.00022 0.00000 0.01866 0.01867 -2.03112 D71 -0.88664 -0.00011 0.00000 -0.01437 -0.01439 -0.90103 D72 -2.53943 -0.00021 0.00000 -0.00983 -0.00986 -2.54928 D73 -2.99971 -0.00024 0.00000 -0.00870 -0.00870 -3.00840 D74 2.00751 -0.00013 0.00000 -0.02180 -0.02182 1.98569 D75 -2.12900 -0.00026 0.00000 -0.02439 -0.02444 -2.15344 D76 -3.11862 -0.00027 0.00000 0.01723 0.01724 -3.10137 D77 2.70429 -0.00031 0.00000 0.01836 0.01840 2.72269 D78 1.42832 -0.00020 0.00000 0.00526 0.00528 1.43360 D79 -2.70819 -0.00033 0.00000 0.00267 0.00266 -2.70554 D80 -2.09074 -0.00003 0.00000 0.01805 0.01804 -2.07271 D81 -2.55102 -0.00006 0.00000 0.01918 0.01919 -2.53183 D82 2.45619 0.00004 0.00000 0.00608 0.00608 2.46227 D83 -1.68032 -0.00008 0.00000 0.00349 0.00345 -1.67687 D84 2.00760 0.00023 0.00000 0.02042 0.02048 2.02809 D85 0.92092 -0.00017 0.00000 -0.01687 -0.01692 0.90400 D86 -0.44172 0.00017 0.00000 0.02700 0.02711 -0.41461 D87 1.37086 0.00005 0.00000 0.01515 0.01520 1.38606 D88 -2.35667 0.00006 0.00000 0.01485 0.01494 -2.34173 D89 -0.09242 0.00025 0.00000 0.03309 0.03309 -0.05932 D90 1.72016 0.00013 0.00000 0.02123 0.02119 1.74135 D91 -2.00737 0.00015 0.00000 0.02093 0.02092 -1.98644 D92 1.58917 0.00010 0.00000 0.02121 0.02123 1.61040 D93 -2.88144 -0.00002 0.00000 0.00935 0.00933 -2.87211 D94 -0.32578 0.00000 0.00000 0.00905 0.00906 -0.31672 D95 -1.19648 0.00009 0.00000 0.01943 0.01949 -1.17699 D96 0.61610 -0.00003 0.00000 0.00758 0.00758 0.62368 D97 -3.11143 -0.00001 0.00000 0.00727 0.00732 -3.10411 D98 0.38779 -0.00027 0.00000 0.02108 0.02103 0.40882 D99 2.32816 -0.00005 0.00000 0.01082 0.01078 2.33894 D100 -1.40119 -0.00025 0.00000 0.01158 0.01154 -1.38965 D101 0.02859 -0.00035 0.00000 0.02401 0.02399 0.05258 D102 1.96896 -0.00013 0.00000 0.01375 0.01374 1.98270 D103 -1.76039 -0.00033 0.00000 0.01451 0.01450 -1.74590 D104 -1.63055 -0.00018 0.00000 0.01568 0.01567 -1.61488 D105 0.30982 0.00004 0.00000 0.00542 0.00542 0.31524 D106 2.86365 -0.00016 0.00000 0.00618 0.00618 2.86983 D107 1.15497 -0.00015 0.00000 0.01754 0.01749 1.17246 D108 3.09534 0.00007 0.00000 0.00728 0.00724 3.10258 D109 -0.63402 -0.00014 0.00000 0.00804 0.00801 -0.62602 Item Value Threshold Converged? Maximum Force 0.001316 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.036465 0.001800 NO RMS Displacement 0.008487 0.001200 NO Predicted change in Energy=-9.899417D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.306034 -2.386762 0.488008 2 1 0 -8.281837 -1.346011 0.759511 3 6 0 -7.122315 -3.110755 0.557797 4 1 0 -7.066556 -4.062223 0.062183 5 6 0 -9.532801 -3.038232 0.494651 6 1 0 -10.434924 -2.452060 0.476575 7 1 0 -6.186593 -2.580535 0.586771 8 1 0 -9.619789 -3.984352 -0.006374 9 6 0 -8.419171 -4.493027 2.446836 10 1 0 -8.441319 -5.533943 2.175793 11 6 0 -7.193417 -3.839261 2.440474 12 1 0 -7.108374 -2.891664 2.939321 13 6 0 -9.603745 -3.771004 2.376183 14 1 0 -10.538275 -4.303475 2.346191 15 1 0 -6.290158 -4.423532 2.460933 16 1 0 -9.661411 -2.820545 2.873238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389326 2.121203 0.000000 4 H 2.127158 3.056302 1.074259 0.000000 5 C 1.389034 2.121008 2.412404 2.705172 0.000000 6 H 2.129922 2.437044 3.378440 3.756361 1.075987 7 H 2.130570 2.438018 1.075894 1.801368 3.378621 8 H 2.126654 3.055739 2.705335 2.555340 1.074121 9 C 2.878568 3.573463 2.676001 2.775199 2.677242 10 H 3.573747 4.423806 3.198363 2.919466 3.200960 11 C 2.675778 3.197903 2.019962 2.392085 3.146520 12 H 2.774572 2.918498 2.391621 3.106425 3.446120 13 C 2.676824 3.200260 3.146419 3.446264 2.020433 14 H 3.479875 4.044213 4.036052 4.162658 2.457644 15 H 3.479169 4.041380 2.457192 2.547025 4.037332 16 H 2.777505 2.923238 3.448550 4.022072 2.391987 6 7 8 9 10 6 H 0.000000 7 H 4.251701 0.000000 8 H 1.801555 3.756242 0.000000 9 C 3.480048 3.478774 2.778214 0.000000 10 H 4.044725 4.041212 2.924359 1.075854 0.000000 11 C 4.035912 2.456481 3.448970 1.389216 2.121147 12 H 4.162248 2.545775 4.022225 2.127226 3.056363 13 C 2.457434 4.036848 2.392144 1.389073 2.121165 14 H 2.633226 5.000121 2.545588 2.129944 2.437275 15 H 5.000346 2.630560 4.167364 2.130193 2.437583 16 H 2.545211 4.166521 3.106178 2.126540 3.055745 11 12 13 14 15 11 C 0.000000 12 H 1.074253 0.000000 13 C 2.412151 2.705040 0.000000 14 H 3.378233 3.756226 1.075997 0.000000 15 H 1.075950 1.801374 3.378288 4.251361 0.000000 16 H 2.704821 2.554883 1.074133 1.801596 3.755650 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 1.412170 -0.001758 0.277626 2 1 0 1.803978 -0.003159 1.279598 3 6 0 0.975312 -1.207061 -0.257748 4 1 0 0.820178 -1.277283 -1.318425 5 6 0 0.978688 1.205340 -0.255688 6 1 0 1.303405 2.123997 0.200795 7 1 0 1.297954 -2.127697 0.195989 8 1 0 0.825725 1.278050 -1.316372 9 6 0 -1.412338 0.001124 -0.277620 10 1 0 -1.804537 0.000461 -1.279438 11 6 0 -0.977774 -1.204902 0.257710 12 1 0 -0.822255 -1.275572 1.318294 13 6 0 -0.975969 1.207247 0.255646 14 1 0 -1.299062 2.126655 -0.200501 15 1 0 -1.303261 -2.124702 -0.195827 16 1 0 -0.822663 1.279310 1.316337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912329 4.0346849 2.4720778 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7782175580 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321771 A.U. after 12 cycles Convg = 0.4102D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177192 0.000241653 -0.000033630 2 1 0.000012081 0.000007672 0.000010318 3 6 -0.000107423 -0.000157292 0.000042333 4 1 0.000025784 0.000016648 -0.000022722 5 6 -0.000020543 -0.000060867 -0.000080125 6 1 -0.000007255 -0.000023631 0.000011115 7 1 0.000018080 0.000089169 -0.000011634 8 1 -0.000072657 -0.000104082 -0.000005243 9 6 0.000022301 -0.000198486 -0.000008367 10 1 0.000004708 -0.000003877 -0.000001357 11 6 0.000057027 0.000100489 -0.000008682 12 1 0.000003021 -0.000031719 0.000049761 13 6 -0.000040060 0.000015996 0.000128126 14 1 -0.000007973 0.000037243 -0.000025447 15 1 0.000021636 -0.000026851 -0.000041756 16 1 -0.000085919 0.000097935 -0.000002690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241653 RMS 0.000074135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086558 RMS 0.000019108 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02467 0.00150 0.00492 0.00595 0.00754 Eigenvalues --- 0.00786 0.00895 0.00933 0.01163 0.01177 Eigenvalues --- 0.01206 0.01277 0.01342 0.01420 0.01496 Eigenvalues --- 0.01557 0.01653 0.01958 0.02072 0.02730 Eigenvalues --- 0.03159 0.03495 0.03632 0.04709 0.05830 Eigenvalues --- 0.05974 0.06078 0.07861 0.18173 0.22541 Eigenvalues --- 0.23789 0.26278 0.26713 0.27123 0.28433 Eigenvalues --- 0.29069 0.31423 0.31518 0.32015 0.33612 Eigenvalues --- 0.39044 0.39085 Eigenvectors required to have negative eigenvalues: R12 R20 R21 R23 R24 1 -0.30894 0.30782 0.19270 0.18720 -0.17861 R14 R13 R16 R26 R22 1 -0.17783 -0.16331 -0.16213 0.13844 0.12811 RFO step: Lambda0=2.224312708D-08 Lambda=-1.93037862D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113204 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62545 -0.00003 0.00000 -0.00036 -0.00036 2.62508 R3 2.62489 0.00009 0.00000 0.00064 0.00064 2.62554 R4 5.43971 0.00005 0.00000 0.00146 0.00146 5.44117 R5 5.05649 0.00000 0.00000 0.00304 0.00304 5.05953 R6 5.24318 0.00001 0.00000 0.00604 0.00604 5.24922 R7 5.05846 0.00005 0.00000 0.00072 0.00072 5.05918 R8 5.24872 0.00005 0.00000 -0.00106 -0.00106 5.24767 R9 2.03006 0.00000 0.00000 -0.00007 -0.00007 2.02999 R10 2.03314 0.00005 0.00000 0.00019 0.00019 2.03333 R11 5.05691 0.00001 0.00000 0.00207 0.00207 5.05898 R12 3.81718 -0.00002 0.00000 0.00219 0.00219 3.81937 R13 4.51951 0.00001 0.00000 0.00271 0.00271 4.52222 R14 4.64342 0.00000 0.00000 0.00049 0.00050 4.64392 R15 5.24437 0.00001 0.00000 0.00379 0.00379 5.24816 R16 4.52039 0.00000 0.00000 0.00130 0.00131 4.52169 R17 2.03332 0.00001 0.00000 -0.00001 -0.00001 2.03331 R18 2.02979 0.00007 0.00000 0.00032 0.00032 2.03011 R19 5.05925 0.00003 0.00000 -0.00079 -0.00079 5.05847 R20 3.81807 -0.00001 0.00000 0.00098 0.00098 3.81904 R21 4.64427 -0.00002 0.00000 -0.00042 -0.00042 4.64385 R22 4.52020 0.00001 0.00000 0.00113 0.00113 4.52133 R23 4.64388 -0.00002 0.00000 0.00031 0.00032 4.64419 R24 4.64208 0.00001 0.00000 0.00274 0.00274 4.64481 R25 5.25006 0.00003 0.00000 -0.00323 -0.00323 5.24683 R26 4.52050 0.00001 0.00000 0.00084 0.00084 4.52134 R27 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R28 2.62524 0.00005 0.00000 -0.00009 -0.00009 2.62515 R29 2.62497 0.00008 0.00000 0.00044 0.00044 2.62541 R30 2.03004 0.00000 0.00000 -0.00010 -0.00010 2.02994 R31 2.03325 0.00003 0.00000 0.00002 0.00002 2.03327 R32 2.03334 0.00000 0.00000 -0.00005 -0.00004 2.03330 R33 2.02982 0.00007 0.00000 0.00026 0.00026 2.03008 A1 2.06266 0.00001 0.00000 0.00034 0.00035 2.06300 A2 2.06277 0.00001 0.00000 0.00018 0.00018 2.06294 A3 2.13766 0.00001 0.00000 0.00009 0.00009 2.13775 A4 1.90882 0.00000 0.00000 0.00104 0.00104 1.90986 A5 1.51414 0.00000 0.00000 0.00144 0.00144 1.51557 A6 1.91043 0.00000 0.00000 -0.00095 -0.00095 1.90948 A7 1.51611 -0.00001 0.00000 -0.00103 -0.00103 1.51508 A8 2.10346 -0.00002 0.00000 -0.00057 -0.00057 2.10289 A9 1.67915 0.00000 0.00000 0.00028 0.00028 1.67943 A10 1.86632 0.00002 0.00000 0.00010 0.00010 1.86642 A11 1.68017 0.00000 0.00000 -0.00101 -0.00101 1.67915 A12 1.86675 -0.00001 0.00000 -0.00066 -0.00066 1.86609 A13 0.77075 0.00000 0.00000 -0.00060 -0.00060 0.77015 A14 0.77011 0.00003 0.00000 0.00034 0.00034 0.77045 A15 0.93499 0.00001 0.00000 -0.00030 -0.00030 0.93468 A16 1.03736 0.00003 0.00000 0.00016 0.00016 1.03752 A17 1.03789 0.00001 0.00000 -0.00067 -0.00067 1.03722 A18 0.95637 0.00002 0.00000 -0.00008 -0.00008 0.95628 A19 2.07441 0.00002 0.00000 0.00024 0.00024 2.07465 A20 2.07778 -0.00004 0.00000 -0.00084 -0.00084 2.07694 A21 2.22164 0.00003 0.00000 0.00071 0.00071 2.22235 A22 1.98643 0.00000 0.00000 0.00018 0.00018 1.98661 A23 2.14152 0.00000 0.00000 -0.00089 -0.00089 2.14063 A24 1.43695 0.00000 0.00000 -0.00134 -0.00134 1.43561 A25 2.28768 0.00001 0.00000 0.00005 0.00005 2.28773 A26 1.49369 0.00000 0.00000 -0.00045 -0.00045 1.49324 A27 1.51867 0.00000 0.00000 0.00140 0.00141 1.52007 A28 0.85953 0.00001 0.00000 -0.00052 -0.00052 0.85901 A29 0.85185 0.00001 0.00000 -0.00026 -0.00026 0.85159 A30 0.76081 0.00001 0.00000 -0.00022 -0.00022 0.76059 A31 2.07703 -0.00001 0.00000 0.00010 0.00010 2.07713 A32 2.07420 0.00004 0.00000 0.00071 0.00071 2.07492 A33 2.22230 0.00000 0.00000 -0.00013 -0.00013 2.22217 A34 1.98681 -0.00002 0.00000 -0.00040 -0.00040 1.98641 A35 2.28766 0.00001 0.00000 0.00005 0.00005 2.28771 A36 1.52088 -0.00001 0.00000 -0.00132 -0.00132 1.51956 A37 1.49277 -0.00003 0.00000 0.00042 0.00042 1.49319 A38 1.43519 -0.00003 0.00000 0.00058 0.00059 1.43578 A39 2.14081 0.00000 0.00000 -0.00008 -0.00008 2.14073 A40 0.85142 0.00002 0.00000 0.00029 0.00029 0.85171 A41 0.85889 0.00004 0.00000 0.00047 0.00047 0.85936 A42 0.76077 0.00001 0.00000 -0.00015 -0.00015 0.76063 A43 0.77064 0.00000 0.00000 -0.00040 -0.00040 0.77024 A44 0.77006 0.00003 0.00000 0.00043 0.00043 0.77049 A45 2.13805 0.00001 0.00000 -0.00060 -0.00060 2.13745 A46 0.93497 0.00000 0.00000 -0.00024 -0.00024 0.93473 A47 1.03738 0.00002 0.00000 0.00016 0.00016 1.03754 A48 1.90912 0.00001 0.00000 0.00050 0.00050 1.90962 A49 1.67989 -0.00001 0.00000 -0.00046 -0.00046 1.67943 A50 1.03773 0.00000 0.00000 -0.00038 -0.00038 1.03735 A51 0.95630 0.00002 0.00000 0.00001 0.00001 0.95632 A52 1.51451 0.00001 0.00000 0.00073 0.00073 1.51525 A53 1.86633 0.00000 0.00000 0.00014 0.00013 1.86646 A54 1.91079 0.00000 0.00000 -0.00158 -0.00158 1.90921 A55 1.67896 0.00000 0.00000 0.00071 0.00071 1.67968 A56 1.51656 -0.00001 0.00000 -0.00183 -0.00183 1.51473 A57 1.86617 0.00002 0.00000 0.00047 0.00047 1.86664 A58 2.06273 0.00001 0.00000 0.00018 0.00018 2.06291 A59 2.06296 0.00001 0.00000 -0.00018 -0.00018 2.06279 A60 2.10318 -0.00002 0.00000 0.00001 0.00001 2.10319 A61 0.85949 0.00000 0.00000 -0.00049 -0.00049 0.85900 A62 0.85216 -0.00001 0.00000 -0.00081 -0.00081 0.85135 A63 2.28858 -0.00001 0.00000 -0.00149 -0.00149 2.28709 A64 0.76086 0.00001 0.00000 -0.00029 -0.00029 0.76057 A65 2.14089 0.00002 0.00000 0.00015 0.00015 2.14104 A66 1.49449 -0.00001 0.00000 -0.00177 -0.00177 1.49272 A67 2.22211 0.00000 0.00000 -0.00019 -0.00020 2.22192 A68 1.43637 0.00001 0.00000 -0.00041 -0.00041 1.43596 A69 1.51930 0.00000 0.00000 0.00036 0.00036 1.51965 A70 2.07469 0.00000 0.00000 -0.00014 -0.00014 2.07455 A71 2.07725 -0.00002 0.00000 0.00010 0.00010 2.07735 A72 1.98637 0.00001 0.00000 0.00022 0.00022 1.98659 A73 0.85153 0.00001 0.00000 0.00005 0.00005 0.85158 A74 0.85902 0.00004 0.00000 0.00024 0.00024 0.85926 A75 2.28802 0.00000 0.00000 -0.00061 -0.00061 2.28741 A76 0.76077 0.00001 0.00000 -0.00014 -0.00014 0.76062 A77 2.22274 -0.00001 0.00000 -0.00094 -0.00094 2.22180 A78 1.52107 -0.00001 0.00000 -0.00167 -0.00167 1.51940 A79 1.43501 -0.00003 0.00000 0.00076 0.00076 1.43577 A80 1.49300 -0.00003 0.00000 0.00005 0.00005 1.49305 A81 2.14058 0.00000 0.00000 0.00016 0.00016 2.14074 A82 2.07699 0.00000 0.00000 0.00034 0.00034 2.07733 A83 2.07394 0.00004 0.00000 0.00115 0.00115 2.07509 A84 1.98685 -0.00002 0.00000 -0.00053 -0.00053 1.98632 D1 -2.87206 0.00002 0.00000 0.00119 0.00119 -2.87087 D2 -0.31608 -0.00001 0.00000 0.00048 0.00048 -0.31560 D3 1.61020 -0.00001 0.00000 0.00240 0.00240 1.61260 D4 0.62374 0.00002 0.00000 0.00131 0.00131 0.62505 D5 -3.10347 -0.00001 0.00000 0.00060 0.00060 -3.10287 D6 -1.17718 -0.00001 0.00000 0.00251 0.00252 -1.17467 D7 1.38645 0.00001 0.00000 0.00201 0.00201 1.38846 D8 -2.34076 -0.00001 0.00000 0.00130 0.00130 -2.33946 D9 -0.41448 -0.00002 0.00000 0.00322 0.00322 -0.41125 D10 1.74188 0.00001 0.00000 0.00224 0.00224 1.74411 D11 -1.98533 -0.00001 0.00000 0.00153 0.00153 -1.98380 D12 -0.05904 -0.00002 0.00000 0.00344 0.00345 -0.05560 D13 0.31492 0.00000 0.00000 0.00087 0.00087 0.31580 D14 2.86996 0.00001 0.00000 0.00150 0.00150 2.87146 D15 -1.61456 0.00002 0.00000 0.00291 0.00291 -1.61165 D16 3.10229 0.00000 0.00000 0.00079 0.00079 3.10308 D17 -0.62586 0.00001 0.00000 0.00142 0.00142 -0.62444 D18 1.17280 0.00002 0.00000 0.00283 0.00283 1.17563 D19 2.33838 0.00000 0.00000 0.00152 0.00152 2.33990 D20 -1.38977 0.00002 0.00000 0.00215 0.00215 -1.38762 D21 0.40889 0.00002 0.00000 0.00356 0.00356 0.41245 D22 1.98211 0.00000 0.00000 0.00227 0.00227 1.98438 D23 -1.74604 0.00002 0.00000 0.00290 0.00290 -1.74314 D24 0.05262 0.00002 0.00000 0.00431 0.00431 0.05693 D25 -2.41952 0.00000 0.00000 -0.00041 -0.00041 -2.41992 D26 2.42003 -0.00001 0.00000 -0.00040 -0.00040 2.41963 D27 -3.13932 0.00001 0.00000 -0.00281 -0.00281 3.14106 D28 -1.69957 -0.00001 0.00000 0.00181 0.00181 -1.69776 D29 3.13998 -0.00002 0.00000 0.00182 0.00182 -3.14139 D30 -2.41937 0.00000 0.00000 -0.00059 -0.00059 -2.41996 D31 3.14001 -0.00002 0.00000 0.00172 0.00172 -3.14145 D32 1.69637 -0.00003 0.00000 0.00172 0.00172 1.69810 D33 2.42021 -0.00001 0.00000 -0.00069 -0.00069 2.41952 D34 -2.46312 0.00000 0.00000 0.00045 0.00045 -2.46267 D35 -1.43498 0.00002 0.00000 0.00067 0.00067 -1.43432 D36 -1.98118 0.00000 0.00000 -0.00267 -0.00267 -1.98385 D37 1.67609 -0.00001 0.00000 0.00038 0.00038 1.67646 D38 2.70423 0.00000 0.00000 0.00059 0.00059 2.70482 D39 2.15803 -0.00001 0.00000 -0.00274 -0.00274 2.15529 D40 2.06884 -0.00001 0.00000 0.00242 0.00242 2.07126 D41 3.09698 0.00001 0.00000 0.00264 0.00264 3.09962 D42 2.55079 -0.00001 0.00000 -0.00070 -0.00070 2.55009 D43 2.52773 -0.00001 0.00000 0.00242 0.00242 2.53015 D44 -2.72732 0.00001 0.00000 0.00264 0.00264 -2.72468 D45 3.00967 -0.00001 0.00000 -0.00070 -0.00070 3.00898 D46 1.43356 0.00001 0.00000 0.00103 0.00103 1.43460 D47 2.46211 0.00000 0.00000 0.00068 0.00068 2.46279 D48 1.98551 0.00000 0.00000 -0.00255 -0.00255 1.98296 D49 -2.70569 0.00002 0.00000 0.00121 0.00121 -2.70447 D50 -1.67714 0.00001 0.00000 0.00087 0.00087 -1.67628 D51 -2.15375 0.00001 0.00000 -0.00236 -0.00236 -2.15611 D52 -3.10153 0.00002 0.00000 0.00292 0.00292 -3.09861 D53 -2.07299 0.00000 0.00000 0.00258 0.00257 -2.07041 D54 -2.54959 0.00000 0.00000 -0.00065 -0.00065 -2.55024 D55 2.72252 0.00002 0.00000 0.00318 0.00319 2.72570 D56 -2.53213 0.00001 0.00000 0.00284 0.00284 -2.52929 D57 -3.00873 0.00001 0.00000 -0.00039 -0.00039 -3.00912 D58 2.55096 -0.00001 0.00000 -0.00098 -0.00098 2.54998 D59 3.00972 -0.00001 0.00000 -0.00077 -0.00077 3.00895 D60 -1.98075 -0.00001 0.00000 -0.00338 -0.00338 -1.98413 D61 2.15827 -0.00002 0.00000 -0.00313 -0.00313 2.15513 D62 2.06870 0.00001 0.00000 0.00273 0.00273 2.07143 D63 2.52746 0.00001 0.00000 0.00294 0.00295 2.53040 D64 -2.46301 0.00000 0.00000 0.00033 0.00033 -2.46268 D65 1.67601 -0.00001 0.00000 0.00058 0.00058 1.67658 D66 3.09689 0.00001 0.00000 0.00280 0.00280 3.09969 D67 -2.72754 0.00001 0.00000 0.00302 0.00302 -2.72452 D68 -1.43482 0.00000 0.00000 0.00040 0.00040 -1.43442 D69 2.70420 -0.00001 0.00000 0.00065 0.00065 2.70484 D70 -2.03112 -0.00003 0.00000 0.00171 0.00171 -2.02940 D71 -0.90103 0.00000 0.00000 -0.00207 -0.00207 -0.90310 D72 -2.54928 0.00001 0.00000 -0.00099 -0.00099 -2.55027 D73 -3.00840 0.00001 0.00000 -0.00079 -0.00079 -3.00919 D74 1.98569 0.00000 0.00000 -0.00265 -0.00265 1.98304 D75 -2.15344 0.00001 0.00000 -0.00267 -0.00267 -2.15611 D76 -3.10137 0.00002 0.00000 0.00271 0.00271 -3.09867 D77 2.72269 0.00002 0.00000 0.00291 0.00291 2.72560 D78 1.43360 0.00001 0.00000 0.00104 0.00104 1.43464 D79 -2.70554 0.00002 0.00000 0.00103 0.00102 -2.70451 D80 -2.07271 0.00001 0.00000 0.00212 0.00212 -2.07058 D81 -2.53183 0.00001 0.00000 0.00232 0.00232 -2.52950 D82 2.46227 0.00000 0.00000 0.00046 0.00046 2.46273 D83 -1.67687 0.00001 0.00000 0.00044 0.00044 -1.67643 D84 2.02809 -0.00002 0.00000 0.00170 0.00170 2.02979 D85 0.90400 0.00001 0.00000 -0.00137 -0.00137 0.90263 D86 -0.41461 0.00000 0.00000 0.00347 0.00347 -0.41115 D87 1.38606 0.00001 0.00000 0.00260 0.00260 1.38866 D88 -2.34173 0.00001 0.00000 0.00299 0.00299 -2.33874 D89 -0.05932 0.00000 0.00000 0.00395 0.00395 -0.05538 D90 1.74135 0.00002 0.00000 0.00308 0.00308 1.74443 D91 -1.98644 0.00001 0.00000 0.00347 0.00347 -1.98297 D92 1.61040 0.00000 0.00000 0.00210 0.00210 1.61250 D93 -2.87211 0.00001 0.00000 0.00123 0.00123 -2.87088 D94 -0.31672 0.00001 0.00000 0.00163 0.00163 -0.31509 D95 -1.17699 0.00000 0.00000 0.00210 0.00210 -1.17489 D96 0.62368 0.00001 0.00000 0.00123 0.00123 0.62491 D97 -3.10411 0.00001 0.00000 0.00162 0.00162 -3.10249 D98 0.40882 0.00002 0.00000 0.00360 0.00360 0.41242 D99 2.33894 0.00000 0.00000 0.00056 0.00056 2.33950 D100 -1.38965 0.00003 0.00000 0.00214 0.00214 -1.38751 D101 0.05258 0.00002 0.00000 0.00425 0.00425 0.05683 D102 1.98270 0.00000 0.00000 0.00121 0.00121 1.98391 D103 -1.74590 0.00003 0.00000 0.00279 0.00279 -1.74310 D104 -1.61488 0.00001 0.00000 0.00336 0.00336 -1.61152 D105 0.31524 -0.00001 0.00000 0.00032 0.00032 0.31556 D106 2.86983 0.00002 0.00000 0.00191 0.00191 2.87174 D107 1.17246 0.00002 0.00000 0.00344 0.00344 1.17590 D108 3.10258 -0.00001 0.00000 0.00040 0.00040 3.10298 D109 -0.62602 0.00002 0.00000 0.00199 0.00199 -0.62403 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005287 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-9.539954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.306219 -2.386388 0.487639 2 1 0 -8.283198 -1.345582 0.758995 3 6 0 -7.122186 -3.109455 0.557871 4 1 0 -7.064993 -4.060411 0.061518 5 6 0 -9.532470 -3.039559 0.494112 6 1 0 -10.435373 -2.454637 0.474963 7 1 0 -6.187221 -2.577737 0.587532 8 1 0 -9.618560 -3.986696 -0.005503 9 6 0 -8.419586 -4.493176 2.447028 10 1 0 -8.443084 -5.533889 2.175345 11 6 0 -7.193198 -3.840698 2.440733 12 1 0 -7.106884 -2.894114 2.941166 13 6 0 -9.603638 -3.769770 2.377185 14 1 0 -10.538900 -4.300923 2.347482 15 1 0 -6.290462 -4.425870 2.459020 16 1 0 -9.660748 -2.818476 2.873007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389134 2.121238 0.000000 4 H 2.127104 3.056272 1.074222 0.000000 5 C 1.389375 2.121415 2.412139 2.705128 0.000000 6 H 2.130286 2.437732 3.378294 3.756183 1.075981 7 H 2.129964 2.437360 1.075994 1.801526 3.378268 8 H 2.127537 3.056654 2.705333 2.555510 1.074289 9 C 2.879343 3.574271 2.677097 2.777205 2.676825 10 H 3.574052 4.424198 3.199824 2.922078 3.199217 11 C 2.677389 3.200305 2.021121 2.392776 3.146959 12 H 2.777766 2.922933 2.393053 3.107150 3.448578 13 C 2.677205 3.199811 3.146987 3.448407 2.020950 14 H 3.479845 4.042960 4.036860 4.165514 2.457422 15 H 3.479814 4.043422 2.457454 2.545874 4.036501 16 H 2.776946 2.921662 3.448017 4.023036 2.392587 6 7 8 9 10 6 H 0.000000 7 H 4.251426 0.000000 8 H 1.801454 3.756454 0.000000 9 C 3.479667 3.479955 2.776504 0.000000 10 H 4.042562 4.043378 2.920899 1.075847 0.000000 11 C 4.036969 2.457929 3.447865 1.389171 2.121212 12 H 4.165830 2.546658 4.023073 2.127054 3.056194 13 C 2.457602 4.036794 2.392589 1.389307 2.121260 14 H 2.631694 5.000390 2.546037 2.130343 2.437680 15 H 5.000253 2.632246 4.164492 2.130222 2.437614 16 H 2.546181 4.164942 3.106821 2.127572 3.056617 11 12 13 14 15 11 C 0.000000 12 H 1.074200 0.000000 13 C 2.412321 2.705297 0.000000 14 H 3.378494 3.756368 1.075973 0.000000 15 H 1.075961 1.801468 3.378506 4.251738 0.000000 16 H 2.705661 2.555893 1.074272 1.801381 3.756851 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 1.412699 0.000605 0.277864 2 1 0 1.804476 0.000998 1.279838 3 6 0 0.977927 -1.205666 -0.256530 4 1 0 0.823997 -1.277546 -1.317234 5 6 0 0.976631 1.206473 -0.257010 6 1 0 1.300005 2.126402 0.197848 7 1 0 1.302186 -2.125024 0.198884 8 1 0 0.822000 1.277964 -1.317706 9 6 0 -1.412506 -0.000583 -0.277863 10 1 0 -1.803982 -0.000489 -1.279958 11 6 0 -0.976983 -1.206615 0.256557 12 1 0 -0.823329 -1.278366 1.317286 13 6 0 -0.977850 1.205706 0.257033 14 1 0 -1.301756 2.125377 -0.197949 15 1 0 -1.299812 -2.126360 -0.199011 16 1 0 -0.823289 1.277526 1.317700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908335 4.0323090 2.4712815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7468650485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322277 A.U. after 10 cycles Convg = 0.6517D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152986 -0.000087941 0.000029131 2 1 -0.000008269 -0.000002731 -0.000004154 3 6 0.000083544 0.000033455 -0.000021490 4 1 0.000011807 -0.000022506 0.000024831 5 6 0.000015086 0.000020325 0.000049338 6 1 -0.000006068 0.000009646 0.000011206 7 1 0.000013965 -0.000025438 0.000025757 8 1 0.000027701 0.000042922 0.000004124 9 6 -0.000058680 0.000002891 0.000022537 10 1 -0.000004746 -0.000001583 -0.000000861 11 6 -0.000001036 0.000017734 -0.000026573 12 1 0.000021134 0.000048248 -0.000028361 13 6 0.000009809 0.000055427 -0.000104260 14 1 0.000006784 -0.000032990 -0.000002084 15 1 0.000001868 -0.000022714 0.000008327 16 1 0.000040088 -0.000034745 0.000012529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152986 RMS 0.000039971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058261 RMS 0.000010129 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02472 0.00110 0.00558 0.00742 0.00746 Eigenvalues --- 0.00786 0.00827 0.00933 0.01165 0.01180 Eigenvalues --- 0.01207 0.01296 0.01340 0.01480 0.01504 Eigenvalues --- 0.01565 0.01660 0.01970 0.02100 0.02593 Eigenvalues --- 0.03159 0.03496 0.03649 0.04710 0.05938 Eigenvalues --- 0.05988 0.06105 0.07907 0.18320 0.22552 Eigenvalues --- 0.23789 0.26281 0.26722 0.27125 0.28436 Eigenvalues --- 0.29070 0.31428 0.31520 0.32021 0.33623 Eigenvalues --- 0.39045 0.39086 Eigenvectors required to have negative eigenvalues: R20 R12 R21 R23 R14 1 0.31564 -0.30109 0.20355 0.19830 -0.17290 R24 R13 R16 R26 R22 1 -0.17250 -0.15786 -0.15586 0.14041 0.12806 RFO step: Lambda0=5.235547690D-10 Lambda=-4.23823627D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020873 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62508 0.00006 0.00000 0.00029 0.00029 2.62537 R3 2.62554 -0.00004 0.00000 -0.00025 -0.00025 2.62529 R4 5.44117 -0.00001 0.00000 -0.00061 -0.00061 5.44056 R5 5.05953 0.00001 0.00000 -0.00106 -0.00106 5.05847 R6 5.24922 0.00000 0.00000 -0.00158 -0.00158 5.24763 R7 5.05918 -0.00003 0.00000 -0.00105 -0.00105 5.05814 R8 5.24767 -0.00002 0.00000 -0.00068 -0.00068 5.24699 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03001 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 5.05898 0.00001 0.00000 -0.00033 -0.00033 5.05865 R12 3.81937 -0.00001 0.00000 -0.00113 -0.00113 3.81824 R13 4.52222 -0.00001 0.00000 -0.00165 -0.00165 4.52057 R14 4.64392 0.00000 0.00000 -0.00032 -0.00032 4.64359 R15 5.24816 0.00001 0.00000 -0.00028 -0.00028 5.24788 R16 4.52169 -0.00001 0.00000 -0.00106 -0.00106 4.52063 R17 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R18 2.03011 -0.00002 0.00000 -0.00011 -0.00011 2.03000 R19 5.05847 -0.00001 0.00000 -0.00011 -0.00011 5.05836 R20 3.81904 -0.00001 0.00000 -0.00088 -0.00088 3.81816 R21 4.64385 0.00000 0.00000 -0.00037 -0.00037 4.64349 R22 4.52133 0.00000 0.00000 -0.00052 -0.00052 4.52081 R23 4.64419 0.00000 0.00000 -0.00085 -0.00085 4.64334 R24 4.64481 -0.00001 0.00000 -0.00142 -0.00142 4.64339 R25 5.24683 -0.00001 0.00000 0.00044 0.00044 5.24727 R26 4.52134 -0.00001 0.00000 -0.00050 -0.00050 4.52084 R27 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R28 2.62515 0.00002 0.00000 0.00022 0.00022 2.62538 R29 2.62541 -0.00002 0.00000 -0.00008 -0.00008 2.62533 R30 2.02994 0.00002 0.00000 0.00010 0.00010 2.03004 R31 2.03327 0.00001 0.00000 0.00007 0.00007 2.03334 R32 2.03330 0.00001 0.00000 0.00004 0.00004 2.03333 R33 2.03008 -0.00002 0.00000 -0.00007 -0.00007 2.03001 A1 2.06300 0.00000 0.00000 -0.00017 -0.00017 2.06283 A2 2.06294 -0.00001 0.00000 -0.00012 -0.00012 2.06282 A3 2.13775 0.00000 0.00000 -0.00010 -0.00010 2.13765 A4 1.90986 0.00000 0.00000 -0.00016 -0.00016 1.90970 A5 1.51557 -0.00001 0.00000 -0.00029 -0.00029 1.51528 A6 1.90948 0.00000 0.00000 0.00001 0.00001 1.90949 A7 1.51508 0.00000 0.00000 -0.00004 -0.00004 1.51504 A8 2.10289 0.00001 0.00000 0.00029 0.00029 2.10318 A9 1.67943 0.00000 0.00000 0.00012 0.00012 1.67955 A10 1.86642 -0.00001 0.00000 0.00003 0.00003 1.86645 A11 1.67915 0.00001 0.00000 0.00029 0.00029 1.67944 A12 1.86609 0.00001 0.00000 0.00043 0.00043 1.86652 A13 0.77015 0.00001 0.00000 0.00028 0.00028 0.77043 A14 0.77045 -0.00001 0.00000 -0.00002 -0.00002 0.77043 A15 0.93468 0.00000 0.00000 0.00021 0.00021 0.93489 A16 1.03752 -0.00001 0.00000 0.00009 0.00009 1.03761 A17 1.03722 0.00001 0.00000 0.00042 0.00042 1.03764 A18 0.95628 0.00000 0.00000 0.00024 0.00024 0.95652 A19 2.07465 0.00000 0.00000 0.00015 0.00015 2.07481 A20 2.07694 0.00002 0.00000 0.00020 0.00020 2.07714 A21 2.22235 -0.00001 0.00000 -0.00014 -0.00014 2.22221 A22 1.98661 0.00000 0.00000 -0.00012 -0.00012 1.98649 A23 2.14063 0.00000 0.00000 0.00016 0.00016 2.14080 A24 1.43561 -0.00001 0.00000 -0.00014 -0.00014 1.43547 A25 2.28773 0.00000 0.00000 -0.00019 -0.00019 2.28754 A26 1.49324 -0.00001 0.00000 -0.00042 -0.00042 1.49282 A27 1.52007 -0.00001 0.00000 -0.00020 -0.00020 1.51987 A28 0.85901 0.00001 0.00000 0.00030 0.00030 0.85931 A29 0.85159 0.00001 0.00000 0.00003 0.00003 0.85162 A30 0.76059 0.00001 0.00000 0.00018 0.00018 0.76076 A31 2.07713 0.00000 0.00000 0.00003 0.00003 2.07716 A32 2.07492 -0.00002 0.00000 -0.00019 -0.00019 2.07473 A33 2.22217 0.00000 0.00000 -0.00005 -0.00005 2.22212 A34 1.98641 0.00001 0.00000 0.00011 0.00011 1.98652 A35 2.28771 0.00000 0.00000 -0.00010 -0.00010 2.28761 A36 1.51956 0.00000 0.00000 0.00009 0.00009 1.51965 A37 1.49319 0.00001 0.00000 -0.00009 -0.00009 1.49310 A38 1.43578 0.00001 0.00000 0.00008 0.00008 1.43586 A39 2.14073 0.00000 0.00000 0.00024 0.00024 2.14097 A40 0.85171 0.00000 0.00000 -0.00004 -0.00004 0.85167 A41 0.85936 -0.00001 0.00000 -0.00009 -0.00009 0.85928 A42 0.76063 0.00000 0.00000 0.00013 0.00013 0.76075 A43 0.77024 0.00001 0.00000 0.00016 0.00016 0.77040 A44 0.77049 -0.00001 0.00000 -0.00008 -0.00008 0.77041 A45 2.13745 0.00000 0.00000 0.00033 0.00033 2.13777 A46 0.93473 0.00001 0.00000 0.00014 0.00014 0.93487 A47 1.03754 0.00000 0.00000 0.00005 0.00005 1.03758 A48 1.90962 0.00000 0.00000 0.00019 0.00019 1.90981 A49 1.67943 0.00000 0.00000 -0.00008 -0.00008 1.67935 A50 1.03735 0.00001 0.00000 0.00025 0.00025 1.03760 A51 0.95632 0.00000 0.00000 0.00018 0.00018 0.95650 A52 1.51525 0.00000 0.00000 0.00016 0.00016 1.51541 A53 1.86646 0.00001 0.00000 -0.00005 -0.00005 1.86640 A54 1.90921 0.00000 0.00000 0.00040 0.00040 1.90961 A55 1.67968 0.00000 0.00000 -0.00021 -0.00021 1.67947 A56 1.51473 0.00001 0.00000 0.00045 0.00045 1.51518 A57 1.86664 -0.00001 0.00000 -0.00028 -0.00028 1.86636 A58 2.06291 0.00000 0.00000 -0.00005 -0.00005 2.06286 A59 2.06279 0.00000 0.00000 0.00008 0.00008 2.06287 A60 2.10319 0.00000 0.00000 -0.00009 -0.00009 2.10310 A61 0.85900 0.00001 0.00000 0.00031 0.00031 0.85931 A62 0.85135 0.00002 0.00000 0.00034 0.00034 0.85169 A63 2.28709 0.00001 0.00000 0.00060 0.00060 2.28770 A64 0.76057 0.00000 0.00000 0.00019 0.00019 0.76076 A65 2.14104 -0.00001 0.00000 -0.00031 -0.00031 2.14073 A66 1.49272 0.00000 0.00000 0.00020 0.00020 1.49292 A67 2.22192 0.00000 0.00000 0.00042 0.00042 2.22234 A68 1.43596 -0.00001 0.00000 -0.00054 -0.00054 1.43542 A69 1.51965 0.00000 0.00000 0.00031 0.00031 1.51997 A70 2.07455 0.00001 0.00000 0.00028 0.00028 2.07482 A71 2.07735 0.00000 0.00000 -0.00034 -0.00034 2.07701 A72 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A73 0.85158 0.00000 0.00000 0.00014 0.00014 0.85172 A74 0.85926 -0.00001 0.00000 0.00004 0.00004 0.85930 A75 2.28741 0.00000 0.00000 0.00031 0.00031 2.28772 A76 0.76062 0.00000 0.00000 0.00013 0.00013 0.76076 A77 2.22180 0.00001 0.00000 0.00045 0.00045 2.22225 A78 1.51940 0.00000 0.00000 0.00033 0.00033 1.51972 A79 1.43577 0.00001 0.00000 0.00008 0.00008 1.43585 A80 1.49305 0.00001 0.00000 0.00012 0.00012 1.49317 A81 2.14074 0.00001 0.00000 0.00020 0.00020 2.14094 A82 2.07733 -0.00001 0.00000 -0.00026 -0.00026 2.07708 A83 2.07509 -0.00002 0.00000 -0.00040 -0.00040 2.07469 A84 1.98632 0.00002 0.00000 0.00023 0.00023 1.98655 D1 -2.87087 -0.00001 0.00000 -0.00018 -0.00018 -2.87105 D2 -0.31560 0.00001 0.00000 0.00021 0.00021 -0.31539 D3 1.61260 0.00001 0.00000 -0.00002 -0.00002 1.61258 D4 0.62505 -0.00001 0.00000 -0.00015 -0.00015 0.62489 D5 -3.10287 0.00000 0.00000 0.00024 0.00024 -3.10263 D6 -1.17467 0.00001 0.00000 0.00001 0.00001 -1.17466 D7 1.38846 -0.00001 0.00000 -0.00021 -0.00021 1.38825 D8 -2.33946 0.00001 0.00000 0.00019 0.00019 -2.33927 D9 -0.41125 0.00001 0.00000 -0.00004 -0.00004 -0.41130 D10 1.74411 -0.00001 0.00000 -0.00010 -0.00010 1.74402 D11 -1.98380 0.00001 0.00000 0.00030 0.00030 -1.98350 D12 -0.05560 0.00001 0.00000 0.00007 0.00007 -0.05553 D13 0.31580 0.00000 0.00000 -0.00020 -0.00020 0.31559 D14 2.87146 -0.00001 0.00000 -0.00025 -0.00025 2.87121 D15 -1.61165 -0.00001 0.00000 -0.00034 -0.00034 -1.61199 D16 3.10308 0.00000 0.00000 -0.00024 -0.00024 3.10283 D17 -0.62444 -0.00001 0.00000 -0.00030 -0.00030 -0.62474 D18 1.17563 -0.00001 0.00000 -0.00038 -0.00038 1.17525 D19 2.33990 0.00000 0.00000 -0.00025 -0.00025 2.33965 D20 -1.38762 -0.00001 0.00000 -0.00030 -0.00030 -1.38792 D21 0.41245 -0.00001 0.00000 -0.00038 -0.00038 0.41207 D22 1.98438 0.00000 0.00000 -0.00035 -0.00035 1.98403 D23 -1.74314 -0.00001 0.00000 -0.00040 -0.00040 -1.74354 D24 0.05693 -0.00001 0.00000 -0.00049 -0.00049 0.05644 D25 -2.41992 0.00001 0.00000 0.00026 0.00026 -2.41966 D26 2.41963 0.00000 0.00000 0.00002 0.00002 2.41965 D27 3.14106 -0.00001 0.00000 0.00024 0.00024 3.14130 D28 -1.69776 0.00002 0.00000 0.00034 0.00034 -1.69741 D29 -3.14139 0.00001 0.00000 0.00010 0.00010 -3.14129 D30 -2.41996 0.00000 0.00000 0.00032 0.00032 -2.41964 D31 -3.14145 0.00002 0.00000 0.00017 0.00017 -3.14129 D32 1.69810 0.00002 0.00000 -0.00007 -0.00007 1.69803 D33 2.41952 0.00000 0.00000 0.00015 0.00015 2.41967 D34 -2.46267 0.00000 0.00000 0.00015 0.00015 -2.46252 D35 -1.43432 -0.00001 0.00000 0.00011 0.00011 -1.43421 D36 -1.98385 -0.00001 0.00000 -0.00012 -0.00012 -1.98397 D37 1.67646 0.00001 0.00000 0.00020 0.00020 1.67667 D38 2.70482 0.00000 0.00000 0.00016 0.00016 2.70498 D39 2.15529 0.00000 0.00000 -0.00007 -0.00007 2.15522 D40 2.07126 0.00000 0.00000 -0.00001 -0.00001 2.07125 D41 3.09962 -0.00001 0.00000 -0.00006 -0.00006 3.09956 D42 2.55009 -0.00001 0.00000 -0.00029 -0.00029 2.54980 D43 2.53015 0.00000 0.00000 0.00004 0.00004 2.53019 D44 -2.72468 0.00000 0.00000 -0.00001 -0.00001 -2.72469 D45 3.00898 -0.00001 0.00000 -0.00024 -0.00024 3.00874 D46 1.43460 -0.00001 0.00000 -0.00022 -0.00022 1.43438 D47 2.46279 0.00000 0.00000 -0.00012 -0.00012 2.46267 D48 1.98296 0.00000 0.00000 0.00037 0.00037 1.98333 D49 -2.70447 -0.00001 0.00000 -0.00035 -0.00035 -2.70482 D50 -1.67628 0.00000 0.00000 -0.00025 -0.00025 -1.67653 D51 -2.15611 0.00000 0.00000 0.00024 0.00024 -2.15587 D52 -3.09861 -0.00001 0.00000 -0.00037 -0.00037 -3.09898 D53 -2.07041 0.00000 0.00000 -0.00028 -0.00028 -2.07069 D54 -2.55024 0.00000 0.00000 0.00021 0.00021 -2.55003 D55 2.72570 -0.00001 0.00000 -0.00037 -0.00037 2.72533 D56 -2.52929 0.00000 0.00000 -0.00028 -0.00028 -2.52956 D57 -3.00912 0.00000 0.00000 0.00021 0.00021 -3.00891 D58 2.54998 0.00000 0.00000 -0.00011 -0.00011 2.54987 D59 3.00895 0.00000 0.00000 -0.00017 -0.00017 3.00879 D60 -1.98413 0.00000 0.00000 0.00029 0.00029 -1.98383 D61 2.15513 0.00000 0.00000 0.00018 0.00018 2.15531 D62 2.07143 -0.00001 0.00000 -0.00021 -0.00021 2.07122 D63 2.53040 -0.00001 0.00000 -0.00027 -0.00027 2.53014 D64 -2.46268 0.00000 0.00000 0.00019 0.00019 -2.46249 D65 1.67658 0.00000 0.00000 0.00008 0.00008 1.67666 D66 3.09969 -0.00001 0.00000 -0.00013 -0.00013 3.09957 D67 -2.72452 -0.00001 0.00000 -0.00018 -0.00018 -2.72470 D68 -1.43442 0.00000 0.00000 0.00028 0.00028 -1.43414 D69 2.70484 0.00000 0.00000 0.00016 0.00016 2.70501 D70 -2.02940 0.00002 0.00000 0.00029 0.00029 -2.02912 D71 -0.90310 0.00000 0.00000 0.00005 0.00005 -0.90305 D72 -2.55027 -0.00001 0.00000 0.00022 0.00022 -2.55005 D73 -3.00919 0.00000 0.00000 0.00028 0.00028 -3.00891 D74 1.98304 0.00000 0.00000 0.00022 0.00022 1.98326 D75 -2.15611 0.00000 0.00000 0.00021 0.00021 -2.15591 D76 -3.09867 -0.00001 0.00000 -0.00031 -0.00031 -3.09897 D77 2.72560 -0.00001 0.00000 -0.00025 -0.00025 2.72535 D78 1.43464 -0.00001 0.00000 -0.00030 -0.00030 1.43434 D79 -2.70451 -0.00001 0.00000 -0.00032 -0.00032 -2.70483 D80 -2.07058 0.00000 0.00000 -0.00006 -0.00006 -2.07065 D81 -2.52950 0.00000 0.00000 0.00000 0.00000 -2.52951 D82 2.46273 0.00000 0.00000 -0.00006 -0.00006 2.46267 D83 -1.67643 0.00000 0.00000 -0.00007 -0.00007 -1.67650 D84 2.02979 0.00001 0.00000 -0.00009 -0.00009 2.02969 D85 0.90263 -0.00001 0.00000 -0.00007 -0.00007 0.90256 D86 -0.41115 -0.00001 0.00000 -0.00018 -0.00018 -0.41133 D87 1.38866 -0.00001 0.00000 -0.00040 -0.00040 1.38826 D88 -2.33874 -0.00001 0.00000 -0.00068 -0.00068 -2.33943 D89 -0.05538 -0.00001 0.00000 -0.00021 -0.00021 -0.05559 D90 1.74443 -0.00001 0.00000 -0.00043 -0.00043 1.74399 D91 -1.98297 -0.00001 0.00000 -0.00072 -0.00072 -1.98369 D92 1.61250 -0.00001 0.00000 0.00014 0.00014 1.61265 D93 -2.87088 -0.00001 0.00000 -0.00008 -0.00008 -2.87096 D94 -0.31509 -0.00001 0.00000 -0.00036 -0.00036 -0.31545 D95 -1.17489 0.00000 0.00000 0.00032 0.00032 -1.17457 D96 0.62491 -0.00001 0.00000 0.00010 0.00010 0.62501 D97 -3.10249 0.00000 0.00000 -0.00018 -0.00018 -3.10267 D98 0.41242 0.00000 0.00000 -0.00035 -0.00035 0.41207 D99 2.33950 0.00000 0.00000 0.00029 0.00029 2.33979 D100 -1.38751 -0.00001 0.00000 -0.00043 -0.00043 -1.38794 D101 0.05683 0.00000 0.00000 -0.00036 -0.00036 0.05647 D102 1.98391 0.00000 0.00000 0.00028 0.00028 1.98419 D103 -1.74310 -0.00001 0.00000 -0.00044 -0.00044 -1.74355 D104 -1.61152 0.00000 0.00000 -0.00055 -0.00055 -1.61207 D105 0.31556 0.00000 0.00000 0.00009 0.00009 0.31565 D106 2.87174 -0.00001 0.00000 -0.00064 -0.00064 2.87110 D107 1.17590 -0.00001 0.00000 -0.00075 -0.00075 1.17515 D108 3.10298 0.00000 0.00000 -0.00012 -0.00012 3.10287 D109 -0.62403 -0.00002 0.00000 -0.00084 -0.00084 -0.62487 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000209 0.001200 YES Predicted change in Energy=-2.116503D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3891 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8793 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6774 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7778 -DE/DX = 0.0 ! ! R7 R(1,13) 2.6772 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,7) 1.076 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6771 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0211 -DE/DX = 0.0 ! ! R13 R(3,12) 2.3931 -DE/DX = 0.0 ! ! R14 R(3,15) 2.4575 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7772 -DE/DX = 0.0 ! ! R16 R(4,11) 2.3928 -DE/DX = 0.0 ! ! R17 R(5,6) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,9) 2.6768 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0209 -DE/DX = 0.0 ! ! R21 R(5,14) 2.4574 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3926 -DE/DX = 0.0 ! ! R23 R(6,13) 2.4576 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4579 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7765 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R29 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R31 R(11,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,14) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2015 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1979 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.484 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4269 -DE/DX = 0.0 ! ! A5 A(2,1,12) 86.836 -DE/DX = 0.0 ! ! A6 A(2,1,13) 109.4053 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.8075 -DE/DX = 0.0 ! ! A8 A(3,1,5) 120.4868 -DE/DX = 0.0 ! ! A9 A(3,1,13) 96.2241 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.9381 -DE/DX = 0.0 ! ! A11 A(5,1,11) 96.2084 -DE/DX = 0.0 ! ! A12 A(5,1,12) 106.9194 -DE/DX = 0.0 ! ! A13 A(9,1,12) 44.1263 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1436 -DE/DX = 0.0 ! ! A15 A(11,1,13) 53.5534 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4455 -DE/DX = 0.0 ! ! A17 A(12,1,13) 59.4284 -DE/DX = 0.0 ! ! A18 A(12,1,16) 54.7911 -DE/DX = 0.0 ! ! A19 A(1,3,4) 118.8689 -DE/DX = 0.0 ! ! A20 A(1,3,7) 119.0 -DE/DX = 0.0 ! ! A21 A(1,3,15) 127.3313 -DE/DX = 0.0 ! ! A22 A(4,3,7) 113.8243 -DE/DX = 0.0 ! ! A23 A(4,3,12) 122.6492 -DE/DX = 0.0 ! ! A24 A(4,3,15) 82.2545 -DE/DX = 0.0 ! ! A25 A(7,3,9) 131.0773 -DE/DX = 0.0 ! ! A26 A(7,3,12) 85.5564 -DE/DX = 0.0 ! ! A27 A(7,3,15) 87.0938 -DE/DX = 0.0 ! ! A28 A(9,3,12) 49.2177 -DE/DX = 0.0 ! ! A29 A(9,3,15) 48.7927 -DE/DX = 0.0 ! ! A30 A(12,3,15) 43.5784 -DE/DX = 0.0 ! ! A31 A(1,5,6) 119.0108 -DE/DX = 0.0 ! ! A32 A(1,5,8) 118.884 -DE/DX = 0.0 ! ! A33 A(1,5,14) 127.3212 -DE/DX = 0.0 ! ! A34 A(6,5,8) 113.8129 -DE/DX = 0.0 ! ! A35 A(6,5,9) 131.0761 -DE/DX = 0.0 ! ! A36 A(6,5,14) 87.0643 -DE/DX = 0.0 ! ! A37 A(6,5,16) 85.5535 -DE/DX = 0.0 ! ! A38 A(8,5,14) 82.2642 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6547 -DE/DX = 0.0 ! ! A40 A(9,5,14) 48.7993 -DE/DX = 0.0 ! ! A41 A(9,5,16) 49.2379 -DE/DX = 0.0 ! ! A42 A(14,5,16) 43.5806 -DE/DX = 0.0 ! ! A43 A(1,9,4) 44.1315 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1461 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4667 -DE/DX = 0.0 ! ! A46 A(3,9,5) 53.5563 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4465 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.413 -DE/DX = 0.0 ! ! A49 A(3,9,13) 96.2243 -DE/DX = 0.0 ! ! A50 A(4,9,5) 59.4357 -DE/DX = 0.0 ! ! A51 A(4,9,8) 54.7929 -DE/DX = 0.0 ! ! A52 A(4,9,10) 86.8172 -DE/DX = 0.0 ! ! A53 A(4,9,13) 106.9402 -DE/DX = 0.0 ! ! A54 A(5,9,10) 109.3894 -DE/DX = 0.0 ! ! A55 A(5,9,11) 96.2384 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.7877 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.9505 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1959 -DE/DX = 0.0 ! ! A59 A(10,9,13) 118.189 -DE/DX = 0.0 ! ! A60 A(11,9,13) 120.5041 -DE/DX = 0.0 ! ! A61 A(1,11,4) 49.2173 -DE/DX = 0.0 ! ! A62 A(1,11,7) 48.779 -DE/DX = 0.0 ! ! A63 A(1,11,15) 131.0408 -DE/DX = 0.0 ! ! A64 A(4,11,7) 43.5775 -DE/DX = 0.0 ! ! A65 A(4,11,12) 122.6724 -DE/DX = 0.0 ! ! A66 A(4,11,15) 85.5267 -DE/DX = 0.0 ! ! A67 A(7,11,9) 127.3064 -DE/DX = 0.0 ! ! A68 A(7,11,12) 82.2746 -DE/DX = 0.0 ! ! A69 A(7,11,15) 87.0698 -DE/DX = 0.0 ! ! A70 A(9,11,12) 118.8629 -DE/DX = 0.0 ! ! A71 A(9,11,15) 119.0235 -DE/DX = 0.0 ! ! A72 A(12,11,15) 113.8232 -DE/DX = 0.0 ! ! A73 A(1,13,6) 48.7918 -DE/DX = 0.0 ! ! A74 A(1,13,8) 49.232 -DE/DX = 0.0 ! ! A75 A(1,13,14) 131.0591 -DE/DX = 0.0 ! ! A76 A(6,13,8) 43.5806 -DE/DX = 0.0 ! ! A77 A(6,13,9) 127.2997 -DE/DX = 0.0 ! ! A78 A(6,13,14) 87.0551 -DE/DX = 0.0 ! ! A79 A(6,13,16) 82.2633 -DE/DX = 0.0 ! ! A80 A(8,13,14) 85.5454 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6555 -DE/DX = 0.0 ! ! A82 A(9,13,14) 119.0224 -DE/DX = 0.0 ! ! A83 A(9,13,16) 118.8942 -DE/DX = 0.0 ! ! A84 A(14,13,16) 113.8078 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4888 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.0826 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) 92.3952 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 35.8125 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) -177.7814 -DE/DX = 0.0 ! ! D6 D(5,1,3,15) -67.3035 -DE/DX = 0.0 ! ! D7 D(13,1,3,4) 79.5528 -DE/DX = 0.0 ! ! D8 D(13,1,3,7) -134.041 -DE/DX = 0.0 ! ! D9 D(13,1,3,15) -23.5632 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) 99.9304 -DE/DX = 0.0 ! ! D11 D(16,1,3,7) -113.6634 -DE/DX = 0.0 ! ! D12 D(16,1,3,15) -3.1856 -DE/DX = 0.0 ! ! D13 D(2,1,5,6) 18.0938 -DE/DX = 0.0 ! ! D14 D(2,1,5,8) 164.5227 -DE/DX = 0.0 ! ! D15 D(2,1,5,14) -92.341 -DE/DX = 0.0 ! ! D16 D(3,1,5,6) 177.7932 -DE/DX = 0.0 ! ! D17 D(3,1,5,8) -35.7778 -DE/DX = 0.0 ! ! D18 D(3,1,5,14) 67.3585 -DE/DX = 0.0 ! ! D19 D(11,1,5,6) 134.0664 -DE/DX = 0.0 ! ! D20 D(11,1,5,8) -79.5046 -DE/DX = 0.0 ! ! D21 D(11,1,5,14) 23.6317 -DE/DX = 0.0 ! ! D22 D(12,1,5,6) 113.6966 -DE/DX = 0.0 ! ! D23 D(12,1,5,8) -99.8744 -DE/DX = 0.0 ! ! D24 D(12,1,5,14) 3.2618 -DE/DX = 0.0 ! ! D25 D(2,1,9,4) -138.6514 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) 138.6346 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) 179.9692 -DE/DX = 0.0 ! ! D28 D(12,1,9,4) -97.2742 -DE/DX = 0.0 ! ! D29 D(12,1,9,8) -179.9883 -DE/DX = 0.0 ! ! D30 D(12,1,9,10) -138.6537 -DE/DX = 0.0 ! ! D31 D(16,1,9,4) -179.9921 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) 97.2939 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) 138.6285 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) -141.1009 -DE/DX = 0.0 ! ! D35 D(2,1,11,7) -82.1804 -DE/DX = 0.0 ! ! D36 D(2,1,11,15) -113.6661 -DE/DX = 0.0 ! ! D37 D(5,1,11,4) 96.0543 -DE/DX = 0.0 ! ! D38 D(5,1,11,7) 154.9748 -DE/DX = 0.0 ! ! D39 D(5,1,11,15) 123.489 -DE/DX = 0.0 ! ! D40 D(13,1,11,4) 118.6747 -DE/DX = 0.0 ! ! D41 D(13,1,11,7) 177.5951 -DE/DX = 0.0 ! ! D42 D(13,1,11,15) 146.1094 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) 144.9668 -DE/DX = 0.0 ! ! D44 D(16,1,11,7) -156.1127 -DE/DX = 0.0 ! ! D45 D(16,1,11,15) 172.4016 -DE/DX = 0.0 ! ! D46 D(2,1,13,6) 82.1962 -DE/DX = 0.0 ! ! D47 D(2,1,13,8) 141.1076 -DE/DX = 0.0 ! ! D48 D(2,1,13,14) 113.6153 -DE/DX = 0.0 ! ! D49 D(3,1,13,6) -154.9549 -DE/DX = 0.0 ! ! D50 D(3,1,13,8) -96.0435 -DE/DX = 0.0 ! ! D51 D(3,1,13,14) -123.5359 -DE/DX = 0.0 ! ! D52 D(11,1,13,6) -177.5373 -DE/DX = 0.0 ! ! D53 D(11,1,13,8) -118.6259 -DE/DX = 0.0 ! ! D54 D(11,1,13,14) -146.1183 -DE/DX = 0.0 ! ! D55 D(12,1,13,6) 156.1712 -DE/DX = 0.0 ! ! D56 D(12,1,13,8) -144.9174 -DE/DX = 0.0 ! ! D57 D(12,1,13,14) -172.4097 -DE/DX = 0.0 ! ! D58 D(7,3,9,5) 146.1032 -DE/DX = 0.0 ! ! D59 D(7,3,9,8) 172.4003 -DE/DX = 0.0 ! ! D60 D(7,3,9,10) -113.6823 -DE/DX = 0.0 ! ! D61 D(7,3,9,13) 123.4799 -DE/DX = 0.0 ! ! D62 D(12,3,9,5) 118.6843 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) 144.9815 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) -141.1011 -DE/DX = 0.0 ! ! D65 D(12,3,9,13) 96.0611 -DE/DX = 0.0 ! ! D66 D(15,3,9,5) 177.5994 -DE/DX = 0.0 ! ! D67 D(15,3,9,8) -156.1035 -DE/DX = 0.0 ! ! D68 D(15,3,9,10) -82.1861 -DE/DX = 0.0 ! ! D69 D(15,3,9,13) 154.9761 -DE/DX = 0.0 ! ! D70 D(11,3,12,1) -116.2762 -DE/DX = 0.0 ! ! D71 D(3,4,9,11) -51.7438 -DE/DX = 0.0 ! ! D72 D(6,5,9,3) -146.1196 -DE/DX = 0.0 ! ! D73 D(6,5,9,4) -172.4139 -DE/DX = 0.0 ! ! D74 D(6,5,9,10) 113.6198 -DE/DX = 0.0 ! ! D75 D(6,5,9,11) -123.5363 -DE/DX = 0.0 ! ! D76 D(14,5,9,3) -177.5405 -DE/DX = 0.0 ! ! D77 D(14,5,9,4) 156.1653 -DE/DX = 0.0 ! ! D78 D(14,5,9,10) 82.199 -DE/DX = 0.0 ! ! D79 D(14,5,9,11) -154.9571 -DE/DX = 0.0 ! ! D80 D(16,5,9,3) -118.6356 -DE/DX = 0.0 ! ! D81 D(16,5,9,4) -144.9299 -DE/DX = 0.0 ! ! D82 D(16,5,9,10) 141.1038 -DE/DX = 0.0 ! ! D83 D(16,5,9,11) -96.0523 -DE/DX = 0.0 ! ! D84 D(13,5,16,1) 116.2981 -DE/DX = 0.0 ! ! D85 D(5,8,9,13) 51.7168 -DE/DX = 0.0 ! ! D86 D(5,9,11,7) -23.557 -DE/DX = 0.0 ! ! D87 D(5,9,11,12) 79.5641 -DE/DX = 0.0 ! ! D88 D(5,9,11,15) -134.0001 -DE/DX = 0.0 ! ! D89 D(8,9,11,7) -3.1729 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) 99.9483 -DE/DX = 0.0 ! ! D91 D(8,9,11,15) -113.616 -DE/DX = 0.0 ! ! D92 D(10,9,11,7) 92.3895 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) -164.4893 -DE/DX = 0.0 ! ! D94 D(10,9,11,15) -18.0536 -DE/DX = 0.0 ! ! D95 D(13,9,11,7) -67.3164 -DE/DX = 0.0 ! ! D96 D(13,9,11,12) 35.8047 -DE/DX = 0.0 ! ! D97 D(13,9,11,15) -177.7595 -DE/DX = 0.0 ! ! D98 D(3,9,13,6) 23.6298 -DE/DX = 0.0 ! ! D99 D(3,9,13,14) 134.0435 -DE/DX = 0.0 ! ! D100 D(3,9,13,16) -79.4985 -DE/DX = 0.0 ! ! D101 D(4,9,13,6) 3.256 -DE/DX = 0.0 ! ! D102 D(4,9,13,14) 113.6697 -DE/DX = 0.0 ! ! D103 D(4,9,13,16) -99.8724 -DE/DX = 0.0 ! ! D104 D(10,9,13,6) -92.3332 -DE/DX = 0.0 ! ! D105 D(10,9,13,14) 18.0805 -DE/DX = 0.0 ! ! D106 D(10,9,13,16) 164.5384 -DE/DX = 0.0 ! ! D107 D(11,9,13,6) 67.3741 -DE/DX = 0.0 ! ! D108 D(11,9,13,14) 177.7878 -DE/DX = 0.0 ! ! D109 D(11,9,13,16) -35.7543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.306219 -2.386388 0.487639 2 1 0 -8.283198 -1.345582 0.758995 3 6 0 -7.122186 -3.109455 0.557871 4 1 0 -7.064993 -4.060411 0.061518 5 6 0 -9.532470 -3.039559 0.494112 6 1 0 -10.435373 -2.454637 0.474963 7 1 0 -6.187221 -2.577737 0.587532 8 1 0 -9.618560 -3.986696 -0.005503 9 6 0 -8.419586 -4.493176 2.447028 10 1 0 -8.443084 -5.533889 2.175345 11 6 0 -7.193198 -3.840698 2.440733 12 1 0 -7.106884 -2.894114 2.941166 13 6 0 -9.603638 -3.769770 2.377185 14 1 0 -10.538900 -4.300923 2.347482 15 1 0 -6.290462 -4.425870 2.459020 16 1 0 -9.660748 -2.818476 2.873007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389134 2.121238 0.000000 4 H 2.127104 3.056272 1.074222 0.000000 5 C 1.389375 2.121415 2.412139 2.705128 0.000000 6 H 2.130286 2.437732 3.378294 3.756183 1.075981 7 H 2.129964 2.437360 1.075994 1.801526 3.378268 8 H 2.127537 3.056654 2.705333 2.555510 1.074289 9 C 2.879343 3.574271 2.677097 2.777205 2.676825 10 H 3.574052 4.424198 3.199824 2.922078 3.199217 11 C 2.677389 3.200305 2.021121 2.392776 3.146959 12 H 2.777766 2.922933 2.393053 3.107150 3.448578 13 C 2.677205 3.199811 3.146987 3.448407 2.020950 14 H 3.479845 4.042960 4.036860 4.165514 2.457422 15 H 3.479814 4.043422 2.457454 2.545874 4.036501 16 H 2.776946 2.921662 3.448017 4.023036 2.392587 6 7 8 9 10 6 H 0.000000 7 H 4.251426 0.000000 8 H 1.801454 3.756454 0.000000 9 C 3.479667 3.479955 2.776504 0.000000 10 H 4.042562 4.043378 2.920899 1.075847 0.000000 11 C 4.036969 2.457929 3.447865 1.389171 2.121212 12 H 4.165830 2.546658 4.023073 2.127054 3.056194 13 C 2.457602 4.036794 2.392589 1.389307 2.121260 14 H 2.631694 5.000390 2.546037 2.130343 2.437680 15 H 5.000253 2.632246 4.164492 2.130222 2.437614 16 H 2.546181 4.164942 3.106821 2.127572 3.056617 11 12 13 14 15 11 C 0.000000 12 H 1.074200 0.000000 13 C 2.412321 2.705297 0.000000 14 H 3.378494 3.756368 1.075973 0.000000 15 H 1.075961 1.801468 3.378506 4.251738 0.000000 16 H 2.705661 2.555893 1.074272 1.801381 3.756851 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 1.412699 0.000605 0.277864 2 1 0 1.804476 0.000998 1.279838 3 6 0 0.977927 -1.205666 -0.256530 4 1 0 0.823997 -1.277546 -1.317234 5 6 0 0.976631 1.206473 -0.257010 6 1 0 1.300005 2.126402 0.197848 7 1 0 1.302186 -2.125024 0.198884 8 1 0 0.822000 1.277964 -1.317706 9 6 0 -1.412506 -0.000583 -0.277863 10 1 0 -1.803982 -0.000489 -1.279958 11 6 0 -0.976983 -1.206615 0.256557 12 1 0 -0.823329 -1.278366 1.317286 13 6 0 -0.977850 1.205706 0.257033 14 1 0 -1.301756 2.125377 -0.197949 15 1 0 -1.299812 -2.126360 -0.199011 16 1 0 -0.823289 1.277526 1.317700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908335 4.0323090 2.4712815 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15034 -1.10050 -1.03228 -0.95515 -0.87204 Alpha occ. eigenvalues -- -0.76457 -0.74766 -0.65470 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57223 -0.52885 -0.50792 -0.50750 -0.50300 Alpha occ. eigenvalues -- -0.47904 -0.33698 -0.28113 Alpha virt. eigenvalues -- 0.14422 0.20661 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34099 0.37758 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41866 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57314 0.57356 0.88000 0.88840 0.89363 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98266 1.06961 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14686 1.20023 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29576 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48866 1.61259 1.62744 1.67672 Alpha virt. eigenvalues -- 1.77704 1.95804 2.00051 2.28229 2.30783 Alpha virt. eigenvalues -- 2.75401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303611 0.407688 0.438475 -0.049762 0.438448 -0.044473 2 H 0.407688 0.468677 -0.042364 0.002275 -0.042349 -0.002374 3 C 0.438475 -0.042364 5.372881 0.397104 -0.112908 0.003386 4 H -0.049762 0.002275 0.397104 0.474397 0.000547 -0.000042 5 C 0.438448 -0.042349 -0.112908 0.000547 5.372919 0.387632 6 H -0.044473 -0.002374 0.003386 -0.000042 0.387632 0.471787 7 H -0.044510 -0.002380 0.387660 -0.024077 0.003389 -0.000062 8 H -0.049709 0.002272 0.000555 0.001856 0.397069 -0.024086 9 C -0.052594 0.000010 -0.055731 -0.006381 -0.055782 0.001081 10 H 0.000011 0.000004 0.000218 0.000397 0.000213 -0.000016 11 C -0.055698 0.000217 0.093264 -0.020965 -0.018454 0.000187 12 H -0.006366 0.000396 -0.020930 0.000955 0.000459 -0.000011 13 C -0.055726 0.000214 -0.018446 0.000460 0.093446 -0.010539 14 H 0.001080 -0.000016 0.000187 -0.000011 -0.010546 -0.000290 15 H 0.001080 -0.000016 -0.010537 -0.000562 0.000187 0.000000 16 H -0.006375 0.000398 0.000461 -0.000005 -0.020971 -0.000561 7 8 9 10 11 12 1 C -0.044510 -0.049709 -0.052594 0.000011 -0.055698 -0.006366 2 H -0.002380 0.002272 0.000010 0.000004 0.000217 0.000396 3 C 0.387660 0.000555 -0.055731 0.000218 0.093264 -0.020930 4 H -0.024077 0.001856 -0.006381 0.000397 -0.020965 0.000955 5 C 0.003389 0.397069 -0.055782 0.000213 -0.018454 0.000459 6 H -0.000062 -0.024086 0.001081 -0.000016 0.000187 -0.000011 7 H 0.471792 -0.000042 0.001080 -0.000016 -0.010519 -0.000561 8 H -0.000042 0.474412 -0.006386 0.000399 0.000461 -0.000005 9 C 0.001080 -0.006386 5.303637 0.407676 0.438507 -0.049776 10 H -0.000016 0.000399 0.407676 0.468697 -0.042363 0.002275 11 C -0.010519 0.000461 0.438507 -0.042363 5.372815 0.397095 12 H -0.000561 -0.000005 -0.049776 0.002275 0.397095 0.474370 13 C 0.000187 -0.020983 0.438451 -0.042367 -0.112843 0.000549 14 H 0.000000 -0.000561 -0.044466 -0.002374 0.003383 -0.000042 15 H -0.000291 -0.000011 -0.044477 -0.002377 0.387654 -0.024077 16 H -0.000011 0.000958 -0.049699 0.002272 0.000558 0.001855 13 14 15 16 1 C -0.055726 0.001080 0.001080 -0.006375 2 H 0.000214 -0.000016 -0.000016 0.000398 3 C -0.018446 0.000187 -0.010537 0.000461 4 H 0.000460 -0.000011 -0.000562 -0.000005 5 C 0.093446 -0.010546 0.000187 -0.020971 6 H -0.010539 -0.000290 0.000000 -0.000561 7 H 0.000187 0.000000 -0.000291 -0.000011 8 H -0.020983 -0.000561 -0.000011 0.000958 9 C 0.438451 -0.044466 -0.044477 -0.049699 10 H -0.042367 -0.002374 -0.002377 0.002272 11 C -0.112843 0.003383 0.387654 0.000558 12 H 0.000549 -0.000042 -0.024077 0.001855 13 C 5.372818 0.387640 0.003384 0.397062 14 H 0.387640 0.471751 -0.000062 -0.024089 15 H 0.003384 -0.000062 0.471735 -0.000041 16 H 0.397062 -0.024089 -0.000041 0.474375 Mulliken atomic charges: 1 1 C -0.225181 2 H 0.207350 3 C -0.433276 4 H 0.223813 5 C -0.433299 6 H 0.218381 7 H 0.218362 8 H 0.223801 9 C -0.225151 10 H 0.207353 11 C -0.433301 12 H 0.223814 13 C -0.433305 14 H 0.218416 15 H 0.218412 16 H 0.223813 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017831 3 C 0.008899 5 C 0.008883 9 C -0.017798 11 C 0.008925 13 C 0.008923 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6424 ZZ= -36.8751 XY= -0.0043 XZ= 2.0241 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3213 ZZ= 2.0886 XY= -0.0043 XZ= 2.0241 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= 0.0032 ZZZ= 0.0001 XYY= -0.0009 XXY= -0.0007 XXZ= 0.0033 XZZ= -0.0010 YZZ= -0.0013 YYZ= -0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7641 YYYY= -308.1901 ZZZZ= -86.5057 XXXY= -0.0314 XXXZ= 13.2348 YYYX= -0.0095 YYYZ= 0.0078 ZZZX= 2.6541 ZZZY= 0.0016 XXYY= -111.4922 XXZZ= -73.4790 YYZZ= -68.8248 XXYZ= 0.0010 YYXZ= 4.0215 ZZXY= -0.0005 N-N= 2.317468650485D+02 E-N=-1.001834287163D+03 KE= 2.312262120316D+02 1|1|UNPC-CHWS-282|FTS|RHF|3-21G|C6H10|AM5310|27-Nov-2012|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g||Title Card Required||0,1|C,-8.306219174 2,-2.3863883832,0.4876388839|H,-8.2831979365,-1.3455815753,0.758994690 3|C,-7.122186066,-3.1094551458,0.5578705584|H,-7.064992676,-4.06041080 55,0.0615177266|C,-9.5324695121,-3.0395588975,0.4941119667|H,-10.43537 34441,-2.4546369407,0.4749631718|H,-6.1872209349,-2.5777367922,0.58753 21997|H,-9.6185603837,-3.9866961176,-0.0055033382|C,-8.4195861103,-4.4 931764054,2.4470280953|H,-8.4430835946,-5.533889084,2.1753450801|C,-7. 1931978827,-3.8406981445,2.4407333112|H,-7.1068841338,-2.8941137113,2. 9411660782|C,-9.6036384784,-3.7697699882,2.3771849264|H,-10.53889964,- 4.3009226132,2.347482036|H,-6.2904615189,-4.4258696841,2.4590198619|H, -9.6607479638,-2.8184760313,2.8730066216||Version=EM64W-G09RevC.01|Sta te=1-A|HF=-231.6193223|RMSD=6.517e-009|RMSF=3.997e-005|Dipole=-0.00020 46,-0.000054,0.0000411|Quadrupole=2.4605821,1.0647499,-3.525332,-0.098 5512,0.2214982,2.1773429|PG=C01 [X(C6H10)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:08:13 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: H:\3rd year labs\computational\week 3\day 1\chair trial 2\optimisation_chair_1_b.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-8.3062191742,-2.3863883832,0.4876388839 H,0,-8.2831979365,-1.3455815753,0.7589946903 C,0,-7.122186066,-3.1094551458,0.5578705584 H,0,-7.064992676,-4.0604108055,0.0615177266 C,0,-9.5324695121,-3.0395588975,0.4941119667 H,0,-10.4353734441,-2.4546369407,0.4749631718 H,0,-6.1872209349,-2.5777367922,0.5875321997 H,0,-9.6185603837,-3.9866961176,-0.0055033382 C,0,-8.4195861103,-4.4931764054,2.4470280953 H,0,-8.4430835946,-5.533889084,2.1753450801 C,0,-7.1931978827,-3.8406981445,2.4407333112 H,0,-7.1068841338,-2.8941137113,2.9411660782 C,0,-9.6036384784,-3.7697699882,2.3771849264 H,0,-10.53889964,-4.3009226132,2.347482036 H,0,-6.2904615189,-4.4258696841,2.4590198619 H,0,-9.6607479638,-2.8184760313,2.8730066216 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3891 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.8793 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6774 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.7778 calculate D2E/DX2 analytically ! ! R7 R(1,13) 2.6772 calculate D2E/DX2 analytically ! ! R8 R(1,16) 2.7769 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(3,9) 2.6771 calculate D2E/DX2 analytically ! ! R12 R(3,11) 2.0211 calculate D2E/DX2 analytically ! ! R13 R(3,12) 2.3931 calculate D2E/DX2 analytically ! ! R14 R(3,15) 2.4575 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.7772 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.3928 calculate D2E/DX2 analytically ! ! R17 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R18 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(5,9) 2.6768 calculate D2E/DX2 analytically ! ! R20 R(5,13) 2.0209 calculate D2E/DX2 analytically ! ! R21 R(5,14) 2.4574 calculate D2E/DX2 analytically ! ! R22 R(5,16) 2.3926 calculate D2E/DX2 analytically ! ! R23 R(6,13) 2.4576 calculate D2E/DX2 analytically ! ! R24 R(7,11) 2.4579 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.7765 calculate D2E/DX2 analytically ! ! R26 R(8,13) 2.3926 calculate D2E/DX2 analytically ! ! R27 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R28 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R30 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R33 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2015 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1979 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 122.484 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 109.4269 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 86.836 calculate D2E/DX2 analytically ! ! A6 A(2,1,13) 109.4053 calculate D2E/DX2 analytically ! ! A7 A(2,1,16) 86.8075 calculate D2E/DX2 analytically ! ! A8 A(3,1,5) 120.4868 calculate D2E/DX2 analytically ! ! A9 A(3,1,13) 96.2241 calculate D2E/DX2 analytically ! ! A10 A(3,1,16) 106.9381 calculate D2E/DX2 analytically ! ! A11 A(5,1,11) 96.2084 calculate D2E/DX2 analytically ! ! A12 A(5,1,12) 106.9194 calculate D2E/DX2 analytically ! ! A13 A(9,1,12) 44.1263 calculate D2E/DX2 analytically ! ! A14 A(9,1,16) 44.1436 calculate D2E/DX2 analytically ! ! A15 A(11,1,13) 53.5534 calculate D2E/DX2 analytically ! ! A16 A(11,1,16) 59.4455 calculate D2E/DX2 analytically ! ! A17 A(12,1,13) 59.4284 calculate D2E/DX2 analytically ! ! A18 A(12,1,16) 54.7911 calculate D2E/DX2 analytically ! ! A19 A(1,3,4) 118.8689 calculate D2E/DX2 analytically ! ! A20 A(1,3,7) 119.0 calculate D2E/DX2 analytically ! ! A21 A(1,3,15) 127.3313 calculate D2E/DX2 analytically ! ! A22 A(4,3,7) 113.8243 calculate D2E/DX2 analytically ! ! A23 A(4,3,12) 122.6492 calculate D2E/DX2 analytically ! ! A24 A(4,3,15) 82.2545 calculate D2E/DX2 analytically ! ! A25 A(7,3,9) 131.0773 calculate D2E/DX2 analytically ! ! A26 A(7,3,12) 85.5564 calculate D2E/DX2 analytically ! ! A27 A(7,3,15) 87.0938 calculate D2E/DX2 analytically ! ! A28 A(9,3,12) 49.2177 calculate D2E/DX2 analytically ! ! A29 A(9,3,15) 48.7927 calculate D2E/DX2 analytically ! ! A30 A(12,3,15) 43.5784 calculate D2E/DX2 analytically ! ! A31 A(1,5,6) 119.0108 calculate D2E/DX2 analytically ! ! A32 A(1,5,8) 118.884 calculate D2E/DX2 analytically ! ! A33 A(1,5,14) 127.3212 calculate D2E/DX2 analytically ! ! A34 A(6,5,8) 113.8129 calculate D2E/DX2 analytically ! ! A35 A(6,5,9) 131.0761 calculate D2E/DX2 analytically ! ! A36 A(6,5,14) 87.0643 calculate D2E/DX2 analytically ! ! A37 A(6,5,16) 85.5535 calculate D2E/DX2 analytically ! ! A38 A(8,5,14) 82.2642 calculate D2E/DX2 analytically ! ! A39 A(8,5,16) 122.6547 calculate D2E/DX2 analytically ! ! A40 A(9,5,14) 48.7993 calculate D2E/DX2 analytically ! ! A41 A(9,5,16) 49.2379 calculate D2E/DX2 analytically ! ! A42 A(14,5,16) 43.5806 calculate D2E/DX2 analytically ! ! A43 A(1,9,4) 44.1315 calculate D2E/DX2 analytically ! ! A44 A(1,9,8) 44.1461 calculate D2E/DX2 analytically ! ! A45 A(1,9,10) 122.4667 calculate D2E/DX2 analytically ! ! A46 A(3,9,5) 53.5563 calculate D2E/DX2 analytically ! ! A47 A(3,9,8) 59.4465 calculate D2E/DX2 analytically ! ! A48 A(3,9,10) 109.413 calculate D2E/DX2 analytically ! ! A49 A(3,9,13) 96.2243 calculate D2E/DX2 analytically ! ! A50 A(4,9,5) 59.4357 calculate D2E/DX2 analytically ! ! A51 A(4,9,8) 54.7929 calculate D2E/DX2 analytically ! ! A52 A(4,9,10) 86.8172 calculate D2E/DX2 analytically ! ! A53 A(4,9,13) 106.9402 calculate D2E/DX2 analytically ! ! A54 A(5,9,10) 109.3894 calculate D2E/DX2 analytically ! ! A55 A(5,9,11) 96.2384 calculate D2E/DX2 analytically ! ! A56 A(8,9,10) 86.7877 calculate D2E/DX2 analytically ! ! A57 A(8,9,11) 106.9505 calculate D2E/DX2 analytically ! ! A58 A(10,9,11) 118.1959 calculate D2E/DX2 analytically ! ! A59 A(10,9,13) 118.189 calculate D2E/DX2 analytically ! ! A60 A(11,9,13) 120.5041 calculate D2E/DX2 analytically ! ! A61 A(1,11,4) 49.2173 calculate D2E/DX2 analytically ! ! A62 A(1,11,7) 48.779 calculate D2E/DX2 analytically ! ! A63 A(1,11,15) 131.0408 calculate D2E/DX2 analytically ! ! A64 A(4,11,7) 43.5775 calculate D2E/DX2 analytically ! ! A65 A(4,11,12) 122.6724 calculate D2E/DX2 analytically ! ! A66 A(4,11,15) 85.5267 calculate D2E/DX2 analytically ! ! A67 A(7,11,9) 127.3064 calculate D2E/DX2 analytically ! ! A68 A(7,11,12) 82.2746 calculate D2E/DX2 analytically ! ! A69 A(7,11,15) 87.0698 calculate D2E/DX2 analytically ! ! A70 A(9,11,12) 118.8629 calculate D2E/DX2 analytically ! ! A71 A(9,11,15) 119.0235 calculate D2E/DX2 analytically ! ! A72 A(12,11,15) 113.8232 calculate D2E/DX2 analytically ! ! A73 A(1,13,6) 48.7918 calculate D2E/DX2 analytically ! ! A74 A(1,13,8) 49.232 calculate D2E/DX2 analytically ! ! A75 A(1,13,14) 131.0591 calculate D2E/DX2 analytically ! ! A76 A(6,13,8) 43.5806 calculate D2E/DX2 analytically ! ! A77 A(6,13,9) 127.2997 calculate D2E/DX2 analytically ! ! A78 A(6,13,14) 87.0551 calculate D2E/DX2 analytically ! ! A79 A(6,13,16) 82.2633 calculate D2E/DX2 analytically ! ! A80 A(8,13,14) 85.5454 calculate D2E/DX2 analytically ! ! A81 A(8,13,16) 122.6555 calculate D2E/DX2 analytically ! ! A82 A(9,13,14) 119.0224 calculate D2E/DX2 analytically ! ! A83 A(9,13,16) 118.8942 calculate D2E/DX2 analytically ! ! A84 A(14,13,16) 113.8078 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.4888 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -18.0826 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,15) 92.3952 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) 35.8125 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) -177.7814 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,15) -67.3035 calculate D2E/DX2 analytically ! ! D7 D(13,1,3,4) 79.5528 calculate D2E/DX2 analytically ! ! D8 D(13,1,3,7) -134.041 calculate D2E/DX2 analytically ! ! D9 D(13,1,3,15) -23.5632 calculate D2E/DX2 analytically ! ! D10 D(16,1,3,4) 99.9304 calculate D2E/DX2 analytically ! ! D11 D(16,1,3,7) -113.6634 calculate D2E/DX2 analytically ! ! D12 D(16,1,3,15) -3.1856 calculate D2E/DX2 analytically ! ! D13 D(2,1,5,6) 18.0938 calculate D2E/DX2 analytically ! ! D14 D(2,1,5,8) 164.5227 calculate D2E/DX2 analytically ! ! D15 D(2,1,5,14) -92.341 calculate D2E/DX2 analytically ! ! D16 D(3,1,5,6) 177.7932 calculate D2E/DX2 analytically ! ! D17 D(3,1,5,8) -35.7778 calculate D2E/DX2 analytically ! ! D18 D(3,1,5,14) 67.3585 calculate D2E/DX2 analytically ! ! D19 D(11,1,5,6) 134.0664 calculate D2E/DX2 analytically ! ! D20 D(11,1,5,8) -79.5046 calculate D2E/DX2 analytically ! ! D21 D(11,1,5,14) 23.6317 calculate D2E/DX2 analytically ! ! D22 D(12,1,5,6) 113.6966 calculate D2E/DX2 analytically ! ! D23 D(12,1,5,8) -99.8744 calculate D2E/DX2 analytically ! ! D24 D(12,1,5,14) 3.2618 calculate D2E/DX2 analytically ! ! D25 D(2,1,9,4) -138.6514 calculate D2E/DX2 analytically ! ! D26 D(2,1,9,8) 138.6346 calculate D2E/DX2 analytically ! ! D27 D(2,1,9,10) 179.9692 calculate D2E/DX2 analytically ! ! D28 D(12,1,9,4) -97.2742 calculate D2E/DX2 analytically ! ! D29 D(12,1,9,8) -179.9883 calculate D2E/DX2 analytically ! ! D30 D(12,1,9,10) -138.6537 calculate D2E/DX2 analytically ! ! D31 D(16,1,9,4) -179.9921 calculate D2E/DX2 analytically ! ! D32 D(16,1,9,8) 97.2939 calculate D2E/DX2 analytically ! ! D33 D(16,1,9,10) 138.6285 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,4) -141.1009 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,7) -82.1804 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,15) -113.6661 calculate D2E/DX2 analytically ! ! D37 D(5,1,11,4) 96.0543 calculate D2E/DX2 analytically ! ! D38 D(5,1,11,7) 154.9748 calculate D2E/DX2 analytically ! ! D39 D(5,1,11,15) 123.489 calculate D2E/DX2 analytically ! ! D40 D(13,1,11,4) 118.6747 calculate D2E/DX2 analytically ! ! D41 D(13,1,11,7) 177.5951 calculate D2E/DX2 analytically ! ! D42 D(13,1,11,15) 146.1094 calculate D2E/DX2 analytically ! ! D43 D(16,1,11,4) 144.9668 calculate D2E/DX2 analytically ! ! D44 D(16,1,11,7) -156.1127 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,15) 172.4016 calculate D2E/DX2 analytically ! ! D46 D(2,1,13,6) 82.1962 calculate D2E/DX2 analytically ! ! D47 D(2,1,13,8) 141.1076 calculate D2E/DX2 analytically ! ! D48 D(2,1,13,14) 113.6153 calculate D2E/DX2 analytically ! ! D49 D(3,1,13,6) -154.9549 calculate D2E/DX2 analytically ! ! D50 D(3,1,13,8) -96.0435 calculate D2E/DX2 analytically ! ! D51 D(3,1,13,14) -123.5359 calculate D2E/DX2 analytically ! ! D52 D(11,1,13,6) -177.5373 calculate D2E/DX2 analytically ! ! D53 D(11,1,13,8) -118.6259 calculate D2E/DX2 analytically ! ! D54 D(11,1,13,14) -146.1183 calculate D2E/DX2 analytically ! ! D55 D(12,1,13,6) 156.1712 calculate D2E/DX2 analytically ! ! D56 D(12,1,13,8) -144.9174 calculate D2E/DX2 analytically ! ! D57 D(12,1,13,14) -172.4097 calculate D2E/DX2 analytically ! ! D58 D(7,3,9,5) 146.1032 calculate D2E/DX2 analytically ! ! D59 D(7,3,9,8) 172.4003 calculate D2E/DX2 analytically ! ! D60 D(7,3,9,10) -113.6823 calculate D2E/DX2 analytically ! ! D61 D(7,3,9,13) 123.4799 calculate D2E/DX2 analytically ! ! D62 D(12,3,9,5) 118.6843 calculate D2E/DX2 analytically ! ! D63 D(12,3,9,8) 144.9815 calculate D2E/DX2 analytically ! ! D64 D(12,3,9,10) -141.1011 calculate D2E/DX2 analytically ! ! D65 D(12,3,9,13) 96.0611 calculate D2E/DX2 analytically ! ! D66 D(15,3,9,5) 177.5994 calculate D2E/DX2 analytically ! ! D67 D(15,3,9,8) -156.1035 calculate D2E/DX2 analytically ! ! D68 D(15,3,9,10) -82.1861 calculate D2E/DX2 analytically ! ! D69 D(15,3,9,13) 154.9761 calculate D2E/DX2 analytically ! ! D70 D(11,3,12,1) -116.2762 calculate D2E/DX2 analytically ! ! D71 D(3,4,9,11) -51.7438 calculate D2E/DX2 analytically ! ! D72 D(6,5,9,3) -146.1196 calculate D2E/DX2 analytically ! ! D73 D(6,5,9,4) -172.4139 calculate D2E/DX2 analytically ! ! D74 D(6,5,9,10) 113.6198 calculate D2E/DX2 analytically ! ! D75 D(6,5,9,11) -123.5363 calculate D2E/DX2 analytically ! ! D76 D(14,5,9,3) -177.5405 calculate D2E/DX2 analytically ! ! D77 D(14,5,9,4) 156.1653 calculate D2E/DX2 analytically ! ! D78 D(14,5,9,10) 82.199 calculate D2E/DX2 analytically ! ! D79 D(14,5,9,11) -154.9571 calculate D2E/DX2 analytically ! ! D80 D(16,5,9,3) -118.6356 calculate D2E/DX2 analytically ! ! D81 D(16,5,9,4) -144.9299 calculate D2E/DX2 analytically ! ! D82 D(16,5,9,10) 141.1038 calculate D2E/DX2 analytically ! ! D83 D(16,5,9,11) -96.0523 calculate D2E/DX2 analytically ! ! D84 D(13,5,16,1) 116.2981 calculate D2E/DX2 analytically ! ! D85 D(5,8,9,13) 51.7168 calculate D2E/DX2 analytically ! ! D86 D(5,9,11,7) -23.557 calculate D2E/DX2 analytically ! ! D87 D(5,9,11,12) 79.5641 calculate D2E/DX2 analytically ! ! D88 D(5,9,11,15) -134.0001 calculate D2E/DX2 analytically ! ! D89 D(8,9,11,7) -3.1729 calculate D2E/DX2 analytically ! ! D90 D(8,9,11,12) 99.9483 calculate D2E/DX2 analytically ! ! D91 D(8,9,11,15) -113.616 calculate D2E/DX2 analytically ! ! D92 D(10,9,11,7) 92.3895 calculate D2E/DX2 analytically ! ! D93 D(10,9,11,12) -164.4893 calculate D2E/DX2 analytically ! ! D94 D(10,9,11,15) -18.0536 calculate D2E/DX2 analytically ! ! D95 D(13,9,11,7) -67.3164 calculate D2E/DX2 analytically ! ! D96 D(13,9,11,12) 35.8047 calculate D2E/DX2 analytically ! ! D97 D(13,9,11,15) -177.7595 calculate D2E/DX2 analytically ! ! D98 D(3,9,13,6) 23.6298 calculate D2E/DX2 analytically ! ! D99 D(3,9,13,14) 134.0435 calculate D2E/DX2 analytically ! ! D100 D(3,9,13,16) -79.4985 calculate D2E/DX2 analytically ! ! D101 D(4,9,13,6) 3.256 calculate D2E/DX2 analytically ! ! D102 D(4,9,13,14) 113.6697 calculate D2E/DX2 analytically ! ! D103 D(4,9,13,16) -99.8724 calculate D2E/DX2 analytically ! ! D104 D(10,9,13,6) -92.3332 calculate D2E/DX2 analytically ! ! D105 D(10,9,13,14) 18.0805 calculate D2E/DX2 analytically ! ! D106 D(10,9,13,16) 164.5384 calculate D2E/DX2 analytically ! ! D107 D(11,9,13,6) 67.3741 calculate D2E/DX2 analytically ! ! D108 D(11,9,13,14) 177.7878 calculate D2E/DX2 analytically ! ! D109 D(11,9,13,16) -35.7543 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.306219 -2.386388 0.487639 2 1 0 -8.283198 -1.345582 0.758995 3 6 0 -7.122186 -3.109455 0.557871 4 1 0 -7.064993 -4.060411 0.061518 5 6 0 -9.532470 -3.039559 0.494112 6 1 0 -10.435373 -2.454637 0.474963 7 1 0 -6.187221 -2.577737 0.587532 8 1 0 -9.618560 -3.986696 -0.005503 9 6 0 -8.419586 -4.493176 2.447028 10 1 0 -8.443084 -5.533889 2.175345 11 6 0 -7.193198 -3.840698 2.440733 12 1 0 -7.106884 -2.894114 2.941166 13 6 0 -9.603638 -3.769770 2.377185 14 1 0 -10.538900 -4.300923 2.347482 15 1 0 -6.290462 -4.425870 2.459020 16 1 0 -9.660748 -2.818476 2.873007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389134 2.121238 0.000000 4 H 2.127104 3.056272 1.074222 0.000000 5 C 1.389375 2.121415 2.412139 2.705128 0.000000 6 H 2.130286 2.437732 3.378294 3.756183 1.075981 7 H 2.129964 2.437360 1.075994 1.801526 3.378268 8 H 2.127537 3.056654 2.705333 2.555510 1.074289 9 C 2.879343 3.574271 2.677097 2.777205 2.676825 10 H 3.574052 4.424198 3.199824 2.922078 3.199217 11 C 2.677389 3.200305 2.021121 2.392776 3.146959 12 H 2.777766 2.922933 2.393053 3.107150 3.448578 13 C 2.677205 3.199811 3.146987 3.448407 2.020950 14 H 3.479845 4.042960 4.036860 4.165514 2.457422 15 H 3.479814 4.043422 2.457454 2.545874 4.036501 16 H 2.776946 2.921662 3.448017 4.023036 2.392587 6 7 8 9 10 6 H 0.000000 7 H 4.251426 0.000000 8 H 1.801454 3.756454 0.000000 9 C 3.479667 3.479955 2.776504 0.000000 10 H 4.042562 4.043378 2.920899 1.075847 0.000000 11 C 4.036969 2.457929 3.447865 1.389171 2.121212 12 H 4.165830 2.546658 4.023073 2.127054 3.056194 13 C 2.457602 4.036794 2.392589 1.389307 2.121260 14 H 2.631694 5.000390 2.546037 2.130343 2.437680 15 H 5.000253 2.632246 4.164492 2.130222 2.437614 16 H 2.546181 4.164942 3.106821 2.127572 3.056617 11 12 13 14 15 11 C 0.000000 12 H 1.074200 0.000000 13 C 2.412321 2.705297 0.000000 14 H 3.378494 3.756368 1.075973 0.000000 15 H 1.075961 1.801468 3.378506 4.251738 0.000000 16 H 2.705661 2.555893 1.074272 1.801381 3.756851 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 1.412699 0.000605 0.277864 2 1 0 1.804476 0.000998 1.279838 3 6 0 0.977927 -1.205666 -0.256530 4 1 0 0.823997 -1.277546 -1.317234 5 6 0 0.976631 1.206473 -0.257010 6 1 0 1.300005 2.126402 0.197848 7 1 0 1.302186 -2.125024 0.198884 8 1 0 0.822000 1.277964 -1.317706 9 6 0 -1.412506 -0.000583 -0.277863 10 1 0 -1.803982 -0.000489 -1.279958 11 6 0 -0.976983 -1.206615 0.256557 12 1 0 -0.823329 -1.278366 1.317286 13 6 0 -0.977850 1.205706 0.257033 14 1 0 -1.301756 2.125377 -0.197949 15 1 0 -1.299812 -2.126360 -0.199011 16 1 0 -0.823289 1.277526 1.317700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908335 4.0323090 2.4712815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7468650485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\3rd year labs\computational\week 3\day 1\chair trial 2\optimisation_chair_1_b.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322277 A.U. after 1 cycles Convg = 0.8223D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.52D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.19D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.69D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-10 5.60D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-11 2.20D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-12 4.77D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.41D-14 7.97D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.87D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 299 with in-core refinement. Isotropic polarizability for W= 0.000000 61.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15034 -1.10050 -1.03228 -0.95515 -0.87204 Alpha occ. eigenvalues -- -0.76457 -0.74766 -0.65470 -0.63084 -0.60680 Alpha occ. eigenvalues -- -0.57223 -0.52885 -0.50792 -0.50750 -0.50300 Alpha occ. eigenvalues -- -0.47904 -0.33698 -0.28113 Alpha virt. eigenvalues -- 0.14422 0.20661 0.28004 0.28801 0.30973 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34099 0.37758 0.38022 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41866 0.53032 0.53981 Alpha virt. eigenvalues -- 0.57314 0.57356 0.88000 0.88840 0.89363 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98266 1.06961 1.07131 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14686 1.20023 Alpha virt. eigenvalues -- 1.26118 1.28953 1.29576 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41954 1.43380 Alpha virt. eigenvalues -- 1.45977 1.48866 1.61259 1.62744 1.67672 Alpha virt. eigenvalues -- 1.77704 1.95804 2.00051 2.28229 2.30783 Alpha virt. eigenvalues -- 2.75401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303611 0.407688 0.438475 -0.049762 0.438448 -0.044473 2 H 0.407688 0.468677 -0.042364 0.002275 -0.042349 -0.002374 3 C 0.438475 -0.042364 5.372881 0.397104 -0.112908 0.003386 4 H -0.049762 0.002275 0.397104 0.474398 0.000547 -0.000042 5 C 0.438448 -0.042349 -0.112908 0.000547 5.372919 0.387632 6 H -0.044473 -0.002374 0.003386 -0.000042 0.387632 0.471787 7 H -0.044510 -0.002380 0.387660 -0.024077 0.003389 -0.000062 8 H -0.049709 0.002272 0.000555 0.001856 0.397069 -0.024086 9 C -0.052594 0.000010 -0.055731 -0.006381 -0.055782 0.001081 10 H 0.000011 0.000004 0.000218 0.000397 0.000213 -0.000016 11 C -0.055698 0.000217 0.093264 -0.020965 -0.018454 0.000187 12 H -0.006366 0.000396 -0.020930 0.000955 0.000459 -0.000011 13 C -0.055726 0.000214 -0.018446 0.000460 0.093446 -0.010539 14 H 0.001080 -0.000016 0.000187 -0.000011 -0.010546 -0.000290 15 H 0.001080 -0.000016 -0.010537 -0.000562 0.000187 0.000000 16 H -0.006375 0.000398 0.000461 -0.000005 -0.020971 -0.000561 7 8 9 10 11 12 1 C -0.044510 -0.049709 -0.052594 0.000011 -0.055698 -0.006366 2 H -0.002380 0.002272 0.000010 0.000004 0.000217 0.000396 3 C 0.387660 0.000555 -0.055731 0.000218 0.093264 -0.020930 4 H -0.024077 0.001856 -0.006381 0.000397 -0.020965 0.000955 5 C 0.003389 0.397069 -0.055782 0.000213 -0.018454 0.000459 6 H -0.000062 -0.024086 0.001081 -0.000016 0.000187 -0.000011 7 H 0.471792 -0.000042 0.001080 -0.000016 -0.010519 -0.000561 8 H -0.000042 0.474412 -0.006386 0.000399 0.000461 -0.000005 9 C 0.001080 -0.006386 5.303638 0.407676 0.438507 -0.049776 10 H -0.000016 0.000399 0.407676 0.468697 -0.042363 0.002275 11 C -0.010519 0.000461 0.438507 -0.042363 5.372815 0.397095 12 H -0.000561 -0.000005 -0.049776 0.002275 0.397095 0.474370 13 C 0.000187 -0.020983 0.438451 -0.042367 -0.112843 0.000549 14 H 0.000000 -0.000561 -0.044466 -0.002374 0.003383 -0.000042 15 H -0.000291 -0.000011 -0.044477 -0.002377 0.387654 -0.024077 16 H -0.000011 0.000958 -0.049699 0.002272 0.000558 0.001855 13 14 15 16 1 C -0.055726 0.001080 0.001080 -0.006375 2 H 0.000214 -0.000016 -0.000016 0.000398 3 C -0.018446 0.000187 -0.010537 0.000461 4 H 0.000460 -0.000011 -0.000562 -0.000005 5 C 0.093446 -0.010546 0.000187 -0.020971 6 H -0.010539 -0.000290 0.000000 -0.000561 7 H 0.000187 0.000000 -0.000291 -0.000011 8 H -0.020983 -0.000561 -0.000011 0.000958 9 C 0.438451 -0.044466 -0.044477 -0.049699 10 H -0.042367 -0.002374 -0.002377 0.002272 11 C -0.112843 0.003383 0.387654 0.000558 12 H 0.000549 -0.000042 -0.024077 0.001855 13 C 5.372818 0.387640 0.003384 0.397062 14 H 0.387640 0.471751 -0.000062 -0.024089 15 H 0.003384 -0.000062 0.471735 -0.000041 16 H 0.397062 -0.024089 -0.000041 0.474375 Mulliken atomic charges: 1 1 C -0.225181 2 H 0.207350 3 C -0.433276 4 H 0.223813 5 C -0.433299 6 H 0.218381 7 H 0.218362 8 H 0.223801 9 C -0.225151 10 H 0.207353 11 C -0.433301 12 H 0.223814 13 C -0.433305 14 H 0.218416 15 H 0.218412 16 H 0.223813 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017831 3 C 0.008899 5 C 0.008883 9 C -0.017798 11 C 0.008925 13 C 0.008923 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212352 2 H 0.027475 3 C 0.084266 4 H -0.009724 5 C 0.084178 6 H 0.017949 7 H 0.017960 8 H -0.009740 9 C -0.212225 10 H 0.027449 11 C 0.084028 12 H -0.009689 13 C 0.084103 14 H 0.017990 15 H 0.018030 16 H -0.009699 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184876 2 H 0.000000 3 C 0.092502 4 H 0.000000 5 C 0.092387 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.184776 10 H 0.000000 11 C 0.092369 12 H 0.000000 13 C 0.092394 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6424 ZZ= -36.8751 XY= -0.0043 XZ= 2.0241 YZ= 0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4099 YY= 3.3213 ZZ= 2.0886 XY= -0.0043 XZ= 2.0241 YZ= 0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= 0.0032 ZZZ= 0.0001 XYY= -0.0009 XXY= -0.0007 XXZ= 0.0033 XZZ= -0.0010 YZZ= -0.0013 YYZ= -0.0002 XYZ= 0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7641 YYYY= -308.1901 ZZZZ= -86.5057 XXXY= -0.0314 XXXZ= 13.2348 YYYX= -0.0095 YYYZ= 0.0078 ZZZX= 2.6541 ZZZY= 0.0016 XXYY= -111.4922 XXZZ= -73.4790 YYZZ= -68.8248 XXYZ= 0.0010 YYXZ= 4.0215 ZZXY= -0.0005 N-N= 2.317468650485D+02 E-N=-1.001834287207D+03 KE= 2.312262120460D+02 Exact polarizability: 64.161 -0.004 70.949 5.792 0.002 49.771 Approx polarizability: 63.859 -0.003 69.204 7.393 0.003 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8809 -1.2640 -0.0007 0.0001 0.0004 3.7687 Low frequencies --- 6.1581 209.5590 395.6539 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8809 209.5590 395.6539 Red. masses -- 9.8880 2.2191 6.7632 Frc consts -- 3.8971 0.0574 0.6238 IR Inten -- 5.8330 1.5757 0.0000 Raman Activ -- 0.0001 0.0000 16.9842 Depolar (P) -- 0.3202 0.4238 0.3821 Depolar (U) -- 0.4851 0.5953 0.5529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 7 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.03 11 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.0722 422.0972 497.1346 Red. masses -- 4.3722 1.9987 1.8038 Frc consts -- 0.4524 0.2098 0.2627 IR Inten -- 0.0048 6.3495 0.0000 Raman Activ -- 17.2291 0.0122 3.8807 Depolar (P) -- 0.7500 0.7476 0.5431 Depolar (U) -- 0.8571 0.8556 0.7039 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.01 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.02 0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 -0.20 0.17 0.04 0.04 0.06 -0.06 0.00 0.09 -0.06 4 1 -0.26 0.22 0.05 0.18 0.24 -0.09 -0.02 0.35 -0.08 5 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 6 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 0.25 0.24 -0.04 0.19 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 -0.01 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.04 -0.06 -0.06 0.00 0.09 0.06 12 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.19 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 15 1 -0.16 -0.14 -0.04 -0.03 0.02 -0.16 0.05 -0.04 0.28 16 1 0.25 -0.24 -0.04 0.19 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 527.9983 574.6410 876.0657 Red. masses -- 1.5776 2.6369 1.5989 Frc consts -- 0.2591 0.5130 0.7230 IR Inten -- 1.2896 0.0000 168.8390 Raman Activ -- 0.0001 36.1698 0.1418 Depolar (P) -- 0.7183 0.7494 0.7213 Depolar (U) -- 0.8361 0.8568 0.8381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.16 0.00 -0.02 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.38 0.00 0.20 3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.16 -0.04 -0.04 5 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 6 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.40 0.03 0.13 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.40 -0.03 0.13 8 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.16 0.04 -0.04 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.13 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.27 0.00 0.15 11 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 12 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.12 0.02 -0.03 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 14 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.32 -0.03 0.09 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.32 0.03 0.09 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.12 -0.02 -0.03 10 11 12 A A A Frequencies -- 876.5774 904.9688 909.4843 Red. masses -- 1.3937 1.1814 1.1445 Frc consts -- 0.6310 0.5701 0.5578 IR Inten -- 2.4890 30.2052 0.0019 Raman Activ -- 9.6140 0.0001 0.7412 Depolar (P) -- 0.7225 0.6828 0.7500 Depolar (U) -- 0.8389 0.8115 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.38 0.00 -0.14 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 4 1 -0.12 0.05 0.03 0.18 0.03 -0.05 0.29 -0.19 -0.07 5 6 0.00 0.03 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 6 1 0.26 0.02 -0.14 -0.42 0.02 0.17 0.20 0.11 -0.25 7 1 0.26 -0.02 -0.14 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 -0.12 -0.05 0.03 -0.18 0.03 0.05 -0.29 -0.20 0.07 9 6 0.12 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.45 0.00 0.18 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 12 1 0.15 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 13 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 -0.35 0.01 0.17 0.42 0.02 -0.17 0.21 -0.11 -0.26 15 1 -0.35 -0.02 0.17 -0.42 0.02 0.16 -0.21 -0.11 0.26 16 1 0.15 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.0097 1087.1995 1097.1162 Red. masses -- 1.2972 1.9457 1.2730 Frc consts -- 0.7936 1.3550 0.9028 IR Inten -- 3.4973 0.0001 38.5322 Raman Activ -- 0.0000 36.2609 0.0000 Depolar (P) -- 0.6795 0.1282 0.4568 Depolar (U) -- 0.8092 0.2273 0.6271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 4 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 5 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 6 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.11 -0.14 0.20 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 8 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.24 0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 -0.24 -0.29 0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 14 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 15 1 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.2796 1135.3665 1137.0493 Red. masses -- 1.0525 1.7025 1.0262 Frc consts -- 0.7603 1.2930 0.7817 IR Inten -- 0.0004 4.2825 2.7692 Raman Activ -- 3.5548 0.0001 0.0001 Depolar (P) -- 0.7500 0.7345 0.5577 Depolar (U) -- 0.8571 0.8469 0.7161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 4 1 0.22 0.25 -0.02 0.03 0.02 -0.04 -0.36 -0.18 0.08 5 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 6 1 0.26 -0.16 0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 7 1 -0.25 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.13 0.06 8 1 -0.23 0.25 0.02 0.05 -0.02 -0.04 0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 12 1 0.23 -0.25 -0.02 0.05 -0.02 -0.04 0.35 -0.18 -0.08 13 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 14 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 15 1 -0.26 0.16 -0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 16 1 -0.23 -0.25 0.02 0.03 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8137 1221.8184 1247.1104 Red. masses -- 1.2576 1.1708 1.2331 Frc consts -- 1.0053 1.0298 1.1299 IR Inten -- 0.0000 0.0001 0.0001 Raman Activ -- 20.9525 12.5176 7.7224 Depolar (P) -- 0.6633 0.0856 0.7500 Depolar (U) -- 0.7975 0.1577 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 -0.03 0.06 0.02 0.03 0.03 0.04 0.07 0.01 -0.02 4 1 0.16 0.00 -0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 5 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 6 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 7 1 0.40 0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 0.19 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 13 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 14 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 0.34 0.07 -0.09 15 1 -0.40 0.20 0.00 -0.03 0.02 -0.01 -0.34 0.06 0.09 16 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1266.9018 1367.7788 1391.5581 Red. masses -- 1.3424 1.4597 1.8731 Frc consts -- 1.2695 1.6089 2.1370 IR Inten -- 6.1801 2.9394 0.0001 Raman Activ -- 0.0003 0.0008 23.8744 Depolar (P) -- 0.5549 0.2799 0.2102 Depolar (U) -- 0.7138 0.4374 0.3474 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 6 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 0.08 0.07 0.20 -0.19 0.02 -0.19 0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.7978 1414.3924 1575.1934 Red. masses -- 1.3671 1.9592 1.4009 Frc consts -- 1.6054 2.3093 2.0480 IR Inten -- 0.0045 1.1687 4.9204 Raman Activ -- 26.0304 0.1032 0.0000 Depolar (P) -- 0.7500 0.7498 0.1788 Depolar (U) -- 0.8571 0.8570 0.3033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 0.01 0.15 0.00 0.12 0.00 2 1 0.00 -0.61 0.01 0.03 0.05 0.17 0.00 -0.50 0.00 3 6 0.03 0.04 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 4 1 0.07 0.18 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 5 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 6 1 0.06 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 7 1 -0.03 0.04 0.06 0.21 0.09 0.00 -0.12 -0.19 -0.21 8 1 -0.08 0.22 -0.05 -0.11 0.36 -0.04 0.00 -0.14 -0.03 9 6 0.00 0.07 0.01 0.07 -0.01 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.01 0.03 -0.05 0.17 0.00 -0.50 0.00 11 6 0.03 -0.04 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 12 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 13 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 14 1 0.06 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 15 1 -0.03 -0.04 0.06 0.21 -0.09 0.00 0.12 -0.19 0.21 16 1 -0.08 -0.22 -0.05 -0.11 -0.36 -0.04 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9442 1677.7201 1679.4900 Red. masses -- 1.2442 1.4320 1.2232 Frc consts -- 1.8906 2.3748 2.0329 IR Inten -- 0.0000 0.2008 11.5208 Raman Activ -- 18.3510 0.0010 0.0007 Depolar (P) -- 0.7500 0.7440 0.7472 Depolar (U) -- 0.8571 0.8532 0.8553 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 -0.01 -0.06 -0.03 4 1 -0.08 0.26 -0.02 -0.10 0.33 -0.03 -0.07 0.33 -0.05 5 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 6 1 -0.07 0.19 -0.29 0.01 0.09 -0.30 0.07 -0.15 0.31 7 1 0.07 0.19 0.29 -0.01 0.08 0.28 0.07 0.15 0.32 8 1 0.08 0.26 0.01 0.11 0.35 0.03 -0.07 -0.32 -0.04 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 12 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.32 -0.05 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 14 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.33 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.08 0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7299 1732.0243 3299.2751 Red. masses -- 1.2186 2.5164 1.0604 Frc consts -- 2.0282 4.4477 6.8004 IR Inten -- 0.0005 0.0000 18.4577 Raman Activ -- 18.7351 3.3612 1.5695 Depolar (P) -- 0.7470 0.7500 0.7240 Depolar (U) -- 0.8552 0.8571 0.8399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 0.02 0.01 4 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.03 -0.01 -0.20 5 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 -0.01 -0.03 0.01 6 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.13 0.38 0.19 7 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.09 -0.26 0.14 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.31 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.25 11 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 -0.02 0.01 12 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.03 0.01 -0.19 13 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 14 1 0.06 0.15 0.32 0.03 0.02 0.22 0.12 -0.37 0.19 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.09 0.25 0.13 16 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.31 34 35 36 A A A Frequencies -- 3299.7789 3304.0774 3306.1181 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7934 6.8397 6.8077 IR Inten -- 0.5945 0.0780 42.0013 Raman Activ -- 47.0267 148.5965 0.2439 Depolar (P) -- 0.7496 0.2686 0.4778 Depolar (U) -- 0.8569 0.4234 0.6466 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.02 0.00 0.05 0.14 0.00 0.35 -0.01 0.00 -0.02 3 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.03 0.02 4 1 0.06 0.02 0.37 0.04 0.01 0.21 -0.06 -0.02 -0.33 5 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 6 1 0.09 0.26 0.14 -0.11 -0.30 -0.16 -0.10 -0.29 -0.15 7 1 -0.13 0.38 -0.20 -0.10 0.27 -0.14 0.11 -0.31 0.16 8 1 -0.05 0.01 -0.28 0.04 -0.01 0.24 0.05 -0.01 0.32 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.02 0.00 0.05 -0.15 0.00 -0.36 0.01 0.00 0.02 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.06 -0.01 0.35 -0.04 0.01 -0.22 0.06 -0.02 0.35 13 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.09 -0.26 0.13 0.11 -0.31 0.16 0.11 -0.30 0.16 15 1 -0.12 -0.36 -0.19 0.10 0.29 0.15 -0.11 -0.33 -0.17 16 1 -0.04 -0.01 -0.27 -0.04 -0.01 -0.25 -0.05 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9283 3319.5075 3372.5354 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0351 7.4695 IR Inten -- 26.5499 0.0050 6.2878 Raman Activ -- 0.0134 320.0406 0.1876 Depolar (P) -- 0.3987 0.1415 0.5730 Depolar (U) -- 0.5701 0.2479 0.7286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.01 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 4 1 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 5 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 6 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.31 0.15 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.37 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 -0.01 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 -0.04 0.01 -0.21 0.04 -0.02 0.27 0.05 -0.03 0.34 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 15 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 0.09 0.28 0.13 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 40 41 42 A A A Frequencies -- 3378.1781 3378.5109 3383.0503 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4891 7.4998 IR Inten -- 0.0131 0.1056 43.1535 Raman Activ -- 124.3527 93.5672 0.2469 Depolar (P) -- 0.6437 0.7476 0.7304 Depolar (U) -- 0.7833 0.8555 0.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 -0.01 0.00 -0.03 -0.06 0.00 -0.16 3 6 -0.01 0.03 -0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 4 1 0.07 0.03 0.41 0.04 0.02 0.30 -0.06 -0.03 -0.37 5 6 -0.01 -0.02 -0.03 0.01 0.02 0.05 0.01 0.02 0.04 6 1 0.08 0.24 0.12 -0.11 -0.32 -0.15 -0.08 -0.25 -0.12 7 1 0.11 -0.33 0.16 0.08 -0.22 0.11 -0.09 0.27 -0.13 8 1 0.05 -0.02 0.29 -0.06 0.03 -0.42 -0.05 0.03 -0.34 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.01 -0.07 0.00 -0.16 11 6 0.01 0.02 0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 12 1 -0.05 0.02 -0.30 0.06 -0.03 0.40 -0.06 0.03 -0.39 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.10 0.30 -0.15 -0.09 0.26 -0.12 -0.09 0.26 -0.13 15 1 -0.08 -0.25 -0.12 0.10 0.30 0.15 -0.10 -0.29 -0.14 16 1 -0.06 -0.03 -0.37 -0.05 -0.02 -0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11842 447.57017 730.28557 X 0.99990 -0.00029 0.01380 Y 0.00029 1.00000 0.00001 Z -0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19352 0.11860 Rotational constants (GHZ): 4.59083 4.03231 2.47128 1 imaginary frequencies ignored. Zero-point vibrational energy 400698.2 (Joules/Mol) 95.76917 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.26 602.95 607.30 715.26 (Kelvin) 759.67 826.78 1260.46 1261.20 1302.05 1308.54 1466.13 1564.24 1578.50 1593.13 1633.54 1635.96 1675.90 1757.92 1794.31 1822.79 1967.93 2002.14 2031.26 2034.99 2266.35 2310.59 2413.86 2416.41 2418.19 2491.99 4746.92 4747.64 4753.82 4756.76 4772.31 4776.02 4852.32 4860.44 4860.92 4867.45 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157978 Thermal correction to Enthalpy= 0.158922 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461344 Sum of electronic and thermal Enthalpies= -231.460400 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.133 20.852 73.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.355 14.890 7.781 Vibration 1 0.642 1.826 2.048 Vibration 2 0.762 1.479 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818190D-57 -57.087146 -131.448012 Total V=0 0.129436D+14 13.112056 30.191626 Vib (Bot) 0.218158D-69 -69.661228 -160.400906 Vib (Bot) 1 0.947950D+00 -0.023215 -0.053454 Vib (Bot) 2 0.451914D+00 -0.344944 -0.794263 Vib (Bot) 3 0.419292D+00 -0.377483 -0.869187 Vib (Bot) 4 0.415325D+00 -0.381612 -0.878693 Vib (Bot) 5 0.331441D+00 -0.479594 -1.104306 Vib (Bot) 6 0.303461D+00 -0.517897 -1.192502 Vib (Bot) 7 0.266600D+00 -0.574140 -1.322007 Vib (V=0) 0.345123D+01 0.537974 1.238731 Vib (V=0) 1 0.157173D+01 0.196378 0.452178 Vib (V=0) 2 0.117396D+01 0.069654 0.160385 Vib (V=0) 3 0.115254D+01 0.061655 0.141967 Vib (V=0) 4 0.115000D+01 0.060696 0.139759 Vib (V=0) 5 0.109988D+01 0.041344 0.095199 Vib (V=0) 6 0.108488D+01 0.035383 0.081473 Vib (V=0) 7 0.106664D+01 0.028016 0.064509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128317D+06 5.108285 11.762261 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152982 -0.000087941 0.000029137 2 1 -0.000008269 -0.000002733 -0.000004155 3 6 0.000083540 0.000033460 -0.000021497 4 1 0.000011808 -0.000022507 0.000024833 5 6 0.000015083 0.000020325 0.000049336 6 1 -0.000006067 0.000009644 0.000011206 7 1 0.000013966 -0.000025439 0.000025758 8 1 0.000027701 0.000042923 0.000004125 9 6 -0.000058678 0.000002891 0.000022544 10 1 -0.000004745 -0.000001586 -0.000000862 11 6 -0.000001038 0.000017733 -0.000026574 12 1 0.000021133 0.000048249 -0.000028358 13 6 0.000009805 0.000055432 -0.000104267 14 1 0.000006786 -0.000032991 -0.000002083 15 1 0.000001870 -0.000022716 0.000008326 16 1 0.000040089 -0.000034744 0.000012530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152982 RMS 0.000039971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058258 RMS 0.000010129 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02906 0.00162 0.00600 0.00601 0.00631 Eigenvalues --- 0.00773 0.00812 0.00881 0.01221 0.01371 Eigenvalues --- 0.01512 0.01619 0.01638 0.01643 0.01730 Eigenvalues --- 0.01980 0.02027 0.02180 0.02328 0.02519 Eigenvalues --- 0.02942 0.03316 0.03756 0.04683 0.06391 Eigenvalues --- 0.06653 0.06654 0.08434 0.20352 0.23356 Eigenvalues --- 0.24013 0.25627 0.26218 0.26933 0.27656 Eigenvalues --- 0.28064 0.29715 0.31591 0.32485 0.32818 Eigenvalues --- 0.38943 0.39030 Eigenvectors required to have negative eigenvalues: R20 R12 R24 R23 R21 1 0.30834 -0.30833 -0.20199 0.20192 0.20115 R14 R16 R26 R13 R22 1 -0.20113 -0.12489 0.12487 -0.12251 0.12245 Angle between quadratic step and forces= 66.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026455 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62508 0.00006 0.00000 0.00025 0.00025 2.62534 R3 2.62554 -0.00004 0.00000 -0.00020 -0.00020 2.62534 R4 5.44117 -0.00001 0.00000 -0.00062 -0.00062 5.44054 R5 5.05953 0.00001 0.00000 -0.00119 -0.00119 5.05834 R6 5.24922 0.00000 0.00000 -0.00169 -0.00169 5.24753 R7 5.05918 -0.00003 0.00000 -0.00084 -0.00084 5.05834 R8 5.24767 -0.00002 0.00000 -0.00014 -0.00014 5.24753 R9 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 5.05898 0.00001 0.00000 -0.00064 -0.00064 5.05834 R12 3.81937 -0.00001 0.00000 -0.00130 -0.00130 3.81806 R13 4.52222 -0.00001 0.00000 -0.00152 -0.00152 4.52070 R14 4.64392 0.00000 0.00000 -0.00061 -0.00061 4.64331 R15 5.24816 0.00001 0.00000 -0.00063 -0.00063 5.24753 R16 4.52169 -0.00001 0.00000 -0.00099 -0.00099 4.52070 R17 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R18 2.03011 -0.00002 0.00000 -0.00009 -0.00009 2.03002 R19 5.05847 -0.00001 0.00000 -0.00012 -0.00012 5.05834 R20 3.81904 -0.00001 0.00000 -0.00098 -0.00098 3.81806 R21 4.64385 0.00000 0.00000 -0.00055 -0.00055 4.64331 R22 4.52133 0.00000 0.00000 -0.00063 -0.00063 4.52070 R23 4.64419 0.00000 0.00000 -0.00089 -0.00089 4.64331 R24 4.64481 -0.00001 0.00000 -0.00151 -0.00150 4.64331 R25 5.24683 -0.00001 0.00000 0.00070 0.00070 5.24753 R26 4.52134 -0.00001 0.00000 -0.00064 -0.00064 4.52070 R27 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R28 2.62515 0.00002 0.00000 0.00018 0.00018 2.62534 R29 2.62541 -0.00002 0.00000 -0.00007 -0.00007 2.62534 R30 2.02994 0.00002 0.00000 0.00008 0.00008 2.03002 R31 2.03327 0.00001 0.00000 0.00006 0.00006 2.03333 R32 2.03330 0.00001 0.00000 0.00004 0.00004 2.03333 R33 2.03008 -0.00002 0.00000 -0.00006 -0.00006 2.03002 A1 2.06300 0.00000 0.00000 -0.00018 -0.00018 2.06283 A2 2.06294 -0.00001 0.00000 -0.00011 -0.00011 2.06283 A3 2.13775 0.00000 0.00000 -0.00008 -0.00008 2.13767 A4 1.90986 0.00000 0.00000 -0.00024 -0.00024 1.90962 A5 1.51557 -0.00001 0.00000 -0.00037 -0.00037 1.51520 A6 1.90948 0.00000 0.00000 0.00014 0.00014 1.90962 A7 1.51508 0.00000 0.00000 0.00012 0.00012 1.51520 A8 2.10289 0.00001 0.00000 0.00025 0.00025 2.10314 A9 1.67943 0.00000 0.00000 0.00001 0.00001 1.67943 A10 1.86642 -0.00001 0.00000 -0.00002 -0.00002 1.86640 A11 1.67915 0.00001 0.00000 0.00028 0.00028 1.67943 A12 1.86609 0.00001 0.00000 0.00031 0.00031 1.86640 A13 0.77015 0.00001 0.00000 0.00026 0.00026 0.77041 A14 0.77045 -0.00001 0.00000 -0.00004 -0.00004 0.77041 A15 0.93468 0.00000 0.00000 0.00021 0.00021 0.93489 A16 1.03752 -0.00001 0.00000 0.00009 0.00009 1.03761 A17 1.03722 0.00001 0.00000 0.00039 0.00039 1.03761 A18 0.95628 0.00000 0.00000 0.00023 0.00023 0.95651 A19 2.07465 0.00000 0.00000 0.00009 0.00009 2.07474 A20 2.07694 0.00002 0.00000 0.00013 0.00013 2.07707 A21 2.22235 -0.00001 0.00000 -0.00007 -0.00007 2.22228 A22 1.98661 0.00000 0.00000 -0.00010 -0.00010 1.98651 A23 2.14063 0.00000 0.00000 0.00029 0.00029 2.14092 A24 1.43561 -0.00001 0.00000 0.00007 0.00007 1.43568 A25 2.28773 0.00000 0.00000 -0.00010 -0.00010 2.28763 A26 1.49324 -0.00001 0.00000 -0.00027 -0.00027 1.49297 A27 1.52007 -0.00001 0.00000 -0.00027 -0.00027 1.51981 A28 0.85901 0.00001 0.00000 0.00029 0.00029 0.85930 A29 0.85159 0.00001 0.00000 0.00009 0.00009 0.85169 A30 0.76059 0.00001 0.00000 0.00019 0.00019 0.76077 A31 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A32 2.07492 -0.00002 0.00000 -0.00017 -0.00017 2.07474 A33 2.22217 0.00000 0.00000 0.00010 0.00010 2.22228 A34 1.98641 0.00001 0.00000 0.00010 0.00010 1.98651 A35 2.28771 0.00000 0.00000 -0.00008 -0.00008 2.28763 A36 1.51956 0.00000 0.00000 0.00025 0.00025 1.51981 A37 1.49319 0.00001 0.00000 -0.00022 -0.00022 1.49297 A38 1.43578 0.00001 0.00000 -0.00010 -0.00010 1.43569 A39 2.14073 0.00000 0.00000 0.00019 0.00019 2.14092 A40 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A41 0.85936 -0.00001 0.00000 -0.00006 -0.00006 0.85930 A42 0.76063 0.00000 0.00000 0.00015 0.00015 0.76077 A43 0.77024 0.00001 0.00000 0.00017 0.00017 0.77041 A44 0.77049 -0.00001 0.00000 -0.00009 -0.00009 0.77041 A45 2.13745 0.00000 0.00000 0.00022 0.00022 2.13767 A46 0.93473 0.00001 0.00000 0.00016 0.00016 0.93489 A47 1.03754 0.00000 0.00000 0.00007 0.00007 1.03761 A48 1.90962 0.00000 0.00000 0.00001 0.00001 1.90962 A49 1.67943 0.00000 0.00000 0.00000 0.00000 1.67943 A50 1.03735 0.00001 0.00000 0.00026 0.00026 1.03761 A51 0.95632 0.00000 0.00000 0.00020 0.00020 0.95651 A52 1.51525 0.00000 0.00000 -0.00005 -0.00005 1.51520 A53 1.86646 0.00001 0.00000 -0.00006 -0.00006 1.86640 A54 1.90921 0.00000 0.00000 0.00042 0.00042 1.90962 A55 1.67968 0.00000 0.00000 -0.00024 -0.00024 1.67943 A56 1.51473 0.00001 0.00000 0.00047 0.00047 1.51520 A57 1.86664 -0.00001 0.00000 -0.00024 -0.00024 1.86640 A58 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283 A59 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A60 2.10319 0.00000 0.00000 -0.00005 -0.00005 2.10314 A61 0.85900 0.00001 0.00000 0.00030 0.00030 0.85930 A62 0.85135 0.00002 0.00000 0.00033 0.00033 0.85169 A63 2.28709 0.00001 0.00000 0.00054 0.00054 2.28763 A64 0.76057 0.00000 0.00000 0.00020 0.00020 0.76077 A65 2.14104 -0.00001 0.00000 -0.00012 -0.00012 2.14092 A66 1.49272 0.00000 0.00000 0.00025 0.00025 1.49297 A67 2.22192 0.00000 0.00000 0.00036 0.00036 2.22228 A68 1.43596 -0.00001 0.00000 -0.00028 -0.00028 1.43568 A69 1.51965 0.00000 0.00000 0.00015 0.00015 1.51981 A70 2.07455 0.00001 0.00000 0.00020 0.00020 2.07474 A71 2.07735 0.00000 0.00000 -0.00028 -0.00028 2.07707 A72 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A73 0.85158 0.00000 0.00000 0.00011 0.00011 0.85169 A74 0.85926 -0.00001 0.00000 0.00004 0.00004 0.85930 A75 2.28741 0.00000 0.00000 0.00022 0.00022 2.28763 A76 0.76062 0.00000 0.00000 0.00015 0.00015 0.76077 A77 2.22180 0.00001 0.00000 0.00048 0.00048 2.22228 A78 1.51940 0.00000 0.00000 0.00041 0.00041 1.51981 A79 1.43577 0.00001 0.00000 -0.00008 -0.00008 1.43569 A80 1.49305 0.00001 0.00000 -0.00007 -0.00007 1.49297 A81 2.14074 0.00001 0.00000 0.00017 0.00017 2.14092 A82 2.07733 -0.00001 0.00000 -0.00026 -0.00026 2.07707 A83 2.07509 -0.00002 0.00000 -0.00035 -0.00035 2.07474 A84 1.98632 0.00002 0.00000 0.00019 0.00019 1.98651 D1 -2.87087 -0.00001 0.00000 -0.00016 -0.00016 -2.87103 D2 -0.31560 0.00001 0.00000 0.00004 0.00004 -0.31556 D3 1.61260 0.00001 0.00000 -0.00030 -0.00030 1.61230 D4 0.62505 -0.00001 0.00000 -0.00001 -0.00001 0.62503 D5 -3.10287 0.00000 0.00000 0.00019 0.00019 -3.10268 D6 -1.17467 0.00001 0.00000 -0.00015 -0.00015 -1.17482 D7 1.38846 -0.00001 0.00000 -0.00027 -0.00027 1.38819 D8 -2.33946 0.00001 0.00000 -0.00007 -0.00007 -2.33952 D9 -0.41125 0.00001 0.00000 -0.00040 -0.00040 -0.41166 D10 1.74411 -0.00001 0.00000 -0.00024 -0.00024 1.74388 D11 -1.98380 0.00001 0.00000 -0.00004 -0.00004 -1.98384 D12 -0.05560 0.00001 0.00000 -0.00037 -0.00037 -0.05597 D13 0.31580 0.00000 0.00000 -0.00023 -0.00023 0.31556 D14 2.87146 -0.00001 0.00000 -0.00043 -0.00043 2.87103 D15 -1.61165 -0.00001 0.00000 -0.00065 -0.00065 -1.61230 D16 3.10308 0.00000 0.00000 -0.00039 -0.00039 3.10268 D17 -0.62444 -0.00001 0.00000 -0.00059 -0.00059 -0.62503 D18 1.17563 -0.00001 0.00000 -0.00081 -0.00081 1.17482 D19 2.33990 0.00000 0.00000 -0.00038 -0.00038 2.33952 D20 -1.38762 -0.00001 0.00000 -0.00057 -0.00057 -1.38819 D21 0.41245 -0.00001 0.00000 -0.00079 -0.00079 0.41166 D22 1.98438 0.00000 0.00000 -0.00054 -0.00054 1.98384 D23 -1.74314 -0.00001 0.00000 -0.00074 -0.00074 -1.74388 D24 0.05693 -0.00001 0.00000 -0.00096 -0.00096 0.05597 D25 -2.41992 0.00001 0.00000 0.00027 0.00027 -2.41965 D26 2.41963 0.00000 0.00000 0.00002 0.00002 2.41965 D27 3.14106 -0.00001 0.00000 0.00054 0.00054 3.14159 D28 -1.69776 0.00002 0.00000 0.00005 0.00005 -1.69770 D29 -3.14139 0.00001 0.00000 -0.00020 -0.00020 -3.14159 D30 -2.41996 0.00000 0.00000 0.00032 0.00032 -2.41965 D31 -3.14145 0.00002 0.00000 -0.00014 -0.00014 -3.14159 D32 1.69810 0.00002 0.00000 -0.00040 -0.00040 1.69770 D33 2.41952 0.00000 0.00000 0.00012 0.00012 2.41965 D34 -2.46267 0.00000 0.00000 0.00009 0.00009 -2.46258 D35 -1.43432 -0.00001 0.00000 0.00007 0.00007 -1.43425 D36 -1.98385 -0.00001 0.00000 0.00019 0.00019 -1.98366 D37 1.67646 0.00001 0.00000 0.00017 0.00017 1.67663 D38 2.70482 0.00000 0.00000 0.00014 0.00014 2.70496 D39 2.15529 0.00000 0.00000 0.00026 0.00026 2.15555 D40 2.07126 0.00000 0.00000 -0.00029 -0.00029 2.07097 D41 3.09962 -0.00001 0.00000 -0.00032 -0.00032 3.09930 D42 2.55009 -0.00001 0.00000 -0.00020 -0.00020 2.54989 D43 2.53015 0.00000 0.00000 -0.00028 -0.00028 2.52987 D44 -2.72468 0.00000 0.00000 -0.00031 -0.00031 -2.72499 D45 3.00898 -0.00001 0.00000 -0.00019 -0.00019 3.00879 D46 1.43460 -0.00001 0.00000 -0.00035 -0.00035 1.43425 D47 2.46279 0.00000 0.00000 -0.00021 -0.00021 2.46258 D48 1.98296 0.00000 0.00000 0.00070 0.00070 1.98366 D49 -2.70447 -0.00001 0.00000 -0.00049 -0.00049 -2.70496 D50 -1.67628 0.00000 0.00000 -0.00036 -0.00036 -1.67663 D51 -2.15611 0.00000 0.00000 0.00055 0.00055 -2.15556 D52 -3.09861 -0.00001 0.00000 -0.00069 -0.00069 -3.09930 D53 -2.07041 0.00000 0.00000 -0.00056 -0.00056 -2.07097 D54 -2.55024 0.00000 0.00000 0.00035 0.00035 -2.54989 D55 2.72570 -0.00001 0.00000 -0.00071 -0.00071 2.72499 D56 -2.52929 0.00000 0.00000 -0.00058 -0.00058 -2.52986 D57 -3.00912 0.00000 0.00000 0.00033 0.00033 -3.00879 D58 2.54998 0.00000 0.00000 -0.00009 -0.00009 2.54989 D59 3.00895 0.00000 0.00000 -0.00016 -0.00016 3.00879 D60 -1.98413 0.00000 0.00000 0.00047 0.00047 -1.98366 D61 2.15513 0.00000 0.00000 0.00042 0.00042 2.15555 D62 2.07143 -0.00001 0.00000 -0.00046 -0.00046 2.07097 D63 2.53040 -0.00001 0.00000 -0.00054 -0.00054 2.52987 D64 -2.46268 0.00000 0.00000 0.00010 0.00010 -2.46258 D65 1.67658 0.00000 0.00000 0.00005 0.00005 1.67663 D66 3.09969 -0.00001 0.00000 -0.00039 -0.00039 3.09930 D67 -2.72452 -0.00001 0.00000 -0.00047 -0.00047 -2.72499 D68 -1.43442 0.00000 0.00000 0.00017 0.00017 -1.43425 D69 2.70484 0.00000 0.00000 0.00012 0.00012 2.70496 D70 -2.02940 0.00002 0.00000 0.00000 0.00000 -2.02941 D71 -0.90310 0.00000 0.00000 0.00029 0.00029 -0.90281 D72 -2.55027 -0.00001 0.00000 0.00037 0.00037 -2.54989 D73 -3.00919 0.00000 0.00000 0.00040 0.00040 -3.00879 D74 1.98304 0.00000 0.00000 0.00062 0.00062 1.98366 D75 -2.15611 0.00000 0.00000 0.00056 0.00056 -2.15556 D76 -3.09867 -0.00001 0.00000 -0.00064 -0.00064 -3.09930 D77 2.72560 -0.00001 0.00000 -0.00061 -0.00061 2.72499 D78 1.43464 -0.00001 0.00000 -0.00039 -0.00039 1.43425 D79 -2.70451 -0.00001 0.00000 -0.00045 -0.00045 -2.70496 D80 -2.07058 0.00000 0.00000 -0.00039 -0.00039 -2.07097 D81 -2.52950 0.00000 0.00000 -0.00036 -0.00036 -2.52986 D82 2.46273 0.00000 0.00000 -0.00014 -0.00014 2.46258 D83 -1.67643 0.00000 0.00000 -0.00020 -0.00020 -1.67663 D84 2.02979 0.00001 0.00000 -0.00038 -0.00038 2.02941 D85 0.90263 -0.00001 0.00000 0.00018 0.00018 0.90281 D86 -0.41115 -0.00001 0.00000 -0.00051 -0.00051 -0.41166 D87 1.38866 -0.00001 0.00000 -0.00047 -0.00047 1.38819 D88 -2.33874 -0.00001 0.00000 -0.00078 -0.00078 -2.33952 D89 -0.05538 -0.00001 0.00000 -0.00059 -0.00059 -0.05597 D90 1.74443 -0.00001 0.00000 -0.00055 -0.00055 1.74388 D91 -1.98297 -0.00001 0.00000 -0.00087 -0.00087 -1.98384 D92 1.61250 -0.00001 0.00000 -0.00020 -0.00020 1.61230 D93 -2.87088 -0.00001 0.00000 -0.00015 -0.00015 -2.87103 D94 -0.31509 -0.00001 0.00000 -0.00047 -0.00047 -0.31556 D95 -1.17489 0.00000 0.00000 0.00008 0.00008 -1.17482 D96 0.62491 -0.00001 0.00000 0.00012 0.00012 0.62503 D97 -3.10249 0.00000 0.00000 -0.00019 -0.00019 -3.10268 D98 0.41242 0.00000 0.00000 -0.00076 -0.00076 0.41166 D99 2.33950 0.00000 0.00000 0.00002 0.00002 2.33953 D100 -1.38751 -0.00001 0.00000 -0.00068 -0.00068 -1.38819 D101 0.05683 0.00000 0.00000 -0.00085 -0.00085 0.05597 D102 1.98391 0.00000 0.00000 -0.00007 -0.00007 1.98384 D103 -1.74310 -0.00001 0.00000 -0.00077 -0.00077 -1.74388 D104 -1.61152 0.00000 0.00000 -0.00078 -0.00078 -1.61230 D105 0.31556 0.00000 0.00000 0.00000 0.00000 0.31556 D106 2.87174 -0.00001 0.00000 -0.00070 -0.00070 2.87103 D107 1.17590 -0.00001 0.00000 -0.00108 -0.00108 1.17482 D108 3.10298 0.00000 0.00000 -0.00030 -0.00030 3.10268 D109 -0.62403 -0.00002 0.00000 -0.00100 -0.00100 -0.62503 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001409 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-2.004977D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3891 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.3894 -DE/DX = 0.0 ! ! R4 R(1,9) 2.8793 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6774 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7778 -DE/DX = 0.0 ! ! R7 R(1,13) 2.6772 -DE/DX = 0.0 ! ! R8 R(1,16) 2.7769 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,7) 1.076 -DE/DX = 0.0 ! ! R11 R(3,9) 2.6771 -DE/DX = 0.0 ! ! R12 R(3,11) 2.0211 -DE/DX = 0.0 ! ! R13 R(3,12) 2.3931 -DE/DX = 0.0 ! ! R14 R(3,15) 2.4575 -DE/DX = 0.0 ! ! R15 R(4,9) 2.7772 -DE/DX = 0.0 ! ! R16 R(4,11) 2.3928 -DE/DX = 0.0 ! ! R17 R(5,6) 1.076 -DE/DX = 0.0 ! ! R18 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(5,9) 2.6768 -DE/DX = 0.0 ! ! R20 R(5,13) 2.0209 -DE/DX = 0.0 ! ! R21 R(5,14) 2.4574 -DE/DX = 0.0 ! ! R22 R(5,16) 2.3926 -DE/DX = 0.0 ! ! R23 R(6,13) 2.4576 -DE/DX = 0.0 ! ! R24 R(7,11) 2.4579 -DE/DX = 0.0 ! ! R25 R(8,9) 2.7765 -DE/DX = 0.0 ! ! R26 R(8,13) 2.3926 -DE/DX = 0.0 ! ! R27 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R28 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R29 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R30 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R31 R(11,15) 1.076 -DE/DX = 0.0 ! ! R32 R(13,14) 1.076 -DE/DX = 0.0 ! ! R33 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2015 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1979 -DE/DX = 0.0 ! ! A3 A(2,1,9) 122.484 -DE/DX = 0.0 ! ! A4 A(2,1,11) 109.4269 -DE/DX = 0.0 ! ! A5 A(2,1,12) 86.836 -DE/DX = 0.0 ! ! A6 A(2,1,13) 109.4053 -DE/DX = 0.0 ! ! A7 A(2,1,16) 86.8075 -DE/DX = 0.0 ! ! A8 A(3,1,5) 120.4868 -DE/DX = 0.0 ! ! A9 A(3,1,13) 96.2241 -DE/DX = 0.0 ! ! A10 A(3,1,16) 106.9381 -DE/DX = 0.0 ! ! A11 A(5,1,11) 96.2084 -DE/DX = 0.0 ! ! A12 A(5,1,12) 106.9194 -DE/DX = 0.0 ! ! A13 A(9,1,12) 44.1263 -DE/DX = 0.0 ! ! A14 A(9,1,16) 44.1436 -DE/DX = 0.0 ! ! A15 A(11,1,13) 53.5534 -DE/DX = 0.0 ! ! A16 A(11,1,16) 59.4455 -DE/DX = 0.0 ! ! A17 A(12,1,13) 59.4284 -DE/DX = 0.0 ! ! A18 A(12,1,16) 54.7911 -DE/DX = 0.0 ! ! A19 A(1,3,4) 118.8689 -DE/DX = 0.0 ! ! A20 A(1,3,7) 119.0 -DE/DX = 0.0 ! ! A21 A(1,3,15) 127.3313 -DE/DX = 0.0 ! ! A22 A(4,3,7) 113.8243 -DE/DX = 0.0 ! ! A23 A(4,3,12) 122.6492 -DE/DX = 0.0 ! ! A24 A(4,3,15) 82.2545 -DE/DX = 0.0 ! ! A25 A(7,3,9) 131.0773 -DE/DX = 0.0 ! ! A26 A(7,3,12) 85.5564 -DE/DX = 0.0 ! ! A27 A(7,3,15) 87.0938 -DE/DX = 0.0 ! ! A28 A(9,3,12) 49.2177 -DE/DX = 0.0 ! ! A29 A(9,3,15) 48.7927 -DE/DX = 0.0 ! ! A30 A(12,3,15) 43.5784 -DE/DX = 0.0 ! ! A31 A(1,5,6) 119.0108 -DE/DX = 0.0 ! ! A32 A(1,5,8) 118.884 -DE/DX = 0.0 ! ! A33 A(1,5,14) 127.3212 -DE/DX = 0.0 ! ! A34 A(6,5,8) 113.8129 -DE/DX = 0.0 ! ! A35 A(6,5,9) 131.0761 -DE/DX = 0.0 ! ! A36 A(6,5,14) 87.0643 -DE/DX = 0.0 ! ! A37 A(6,5,16) 85.5535 -DE/DX = 0.0 ! ! A38 A(8,5,14) 82.2642 -DE/DX = 0.0 ! ! A39 A(8,5,16) 122.6547 -DE/DX = 0.0 ! ! A40 A(9,5,14) 48.7993 -DE/DX = 0.0 ! ! A41 A(9,5,16) 49.2379 -DE/DX = 0.0 ! ! A42 A(14,5,16) 43.5806 -DE/DX = 0.0 ! ! A43 A(1,9,4) 44.1315 -DE/DX = 0.0 ! ! A44 A(1,9,8) 44.1461 -DE/DX = 0.0 ! ! A45 A(1,9,10) 122.4667 -DE/DX = 0.0 ! ! A46 A(3,9,5) 53.5563 -DE/DX = 0.0 ! ! A47 A(3,9,8) 59.4465 -DE/DX = 0.0 ! ! A48 A(3,9,10) 109.413 -DE/DX = 0.0 ! ! A49 A(3,9,13) 96.2243 -DE/DX = 0.0 ! ! A50 A(4,9,5) 59.4357 -DE/DX = 0.0 ! ! A51 A(4,9,8) 54.7929 -DE/DX = 0.0 ! ! A52 A(4,9,10) 86.8172 -DE/DX = 0.0 ! ! A53 A(4,9,13) 106.9402 -DE/DX = 0.0 ! ! A54 A(5,9,10) 109.3894 -DE/DX = 0.0 ! ! A55 A(5,9,11) 96.2384 -DE/DX = 0.0 ! ! A56 A(8,9,10) 86.7877 -DE/DX = 0.0 ! ! A57 A(8,9,11) 106.9505 -DE/DX = 0.0 ! ! A58 A(10,9,11) 118.1959 -DE/DX = 0.0 ! ! A59 A(10,9,13) 118.189 -DE/DX = 0.0 ! ! A60 A(11,9,13) 120.5041 -DE/DX = 0.0 ! ! A61 A(1,11,4) 49.2173 -DE/DX = 0.0 ! ! A62 A(1,11,7) 48.779 -DE/DX = 0.0 ! ! A63 A(1,11,15) 131.0408 -DE/DX = 0.0 ! ! A64 A(4,11,7) 43.5775 -DE/DX = 0.0 ! ! A65 A(4,11,12) 122.6724 -DE/DX = 0.0 ! ! A66 A(4,11,15) 85.5267 -DE/DX = 0.0 ! ! A67 A(7,11,9) 127.3064 -DE/DX = 0.0 ! ! A68 A(7,11,12) 82.2746 -DE/DX = 0.0 ! ! A69 A(7,11,15) 87.0698 -DE/DX = 0.0 ! ! A70 A(9,11,12) 118.8629 -DE/DX = 0.0 ! ! A71 A(9,11,15) 119.0235 -DE/DX = 0.0 ! ! A72 A(12,11,15) 113.8232 -DE/DX = 0.0 ! ! A73 A(1,13,6) 48.7918 -DE/DX = 0.0 ! ! A74 A(1,13,8) 49.232 -DE/DX = 0.0 ! ! A75 A(1,13,14) 131.0591 -DE/DX = 0.0 ! ! A76 A(6,13,8) 43.5806 -DE/DX = 0.0 ! ! A77 A(6,13,9) 127.2997 -DE/DX = 0.0 ! ! A78 A(6,13,14) 87.0551 -DE/DX = 0.0 ! ! A79 A(6,13,16) 82.2633 -DE/DX = 0.0 ! ! A80 A(8,13,14) 85.5454 -DE/DX = 0.0 ! ! A81 A(8,13,16) 122.6555 -DE/DX = 0.0 ! ! A82 A(9,13,14) 119.0224 -DE/DX = 0.0 ! ! A83 A(9,13,16) 118.8942 -DE/DX = 0.0 ! ! A84 A(14,13,16) 113.8078 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.4888 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.0826 -DE/DX = 0.0 ! ! D3 D(2,1,3,15) 92.3952 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) 35.8125 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) -177.7814 -DE/DX = 0.0 ! ! D6 D(5,1,3,15) -67.3035 -DE/DX = 0.0 ! ! D7 D(13,1,3,4) 79.5528 -DE/DX = 0.0 ! ! D8 D(13,1,3,7) -134.041 -DE/DX = 0.0 ! ! D9 D(13,1,3,15) -23.5632 -DE/DX = 0.0 ! ! D10 D(16,1,3,4) 99.9304 -DE/DX = 0.0 ! ! D11 D(16,1,3,7) -113.6634 -DE/DX = 0.0 ! ! D12 D(16,1,3,15) -3.1856 -DE/DX = 0.0 ! ! D13 D(2,1,5,6) 18.0938 -DE/DX = 0.0 ! ! D14 D(2,1,5,8) 164.5227 -DE/DX = 0.0 ! ! D15 D(2,1,5,14) -92.341 -DE/DX = 0.0 ! ! D16 D(3,1,5,6) 177.7932 -DE/DX = 0.0 ! ! D17 D(3,1,5,8) -35.7778 -DE/DX = 0.0 ! ! D18 D(3,1,5,14) 67.3585 -DE/DX = 0.0 ! ! D19 D(11,1,5,6) 134.0664 -DE/DX = 0.0 ! ! D20 D(11,1,5,8) -79.5046 -DE/DX = 0.0 ! ! D21 D(11,1,5,14) 23.6317 -DE/DX = 0.0 ! ! D22 D(12,1,5,6) 113.6966 -DE/DX = 0.0 ! ! D23 D(12,1,5,8) -99.8744 -DE/DX = 0.0 ! ! D24 D(12,1,5,14) 3.2618 -DE/DX = 0.0 ! ! D25 D(2,1,9,4) -138.6514 -DE/DX = 0.0 ! ! D26 D(2,1,9,8) 138.6346 -DE/DX = 0.0 ! ! D27 D(2,1,9,10) 179.9692 -DE/DX = 0.0 ! ! D28 D(12,1,9,4) -97.2742 -DE/DX = 0.0 ! ! D29 D(12,1,9,8) -179.9883 -DE/DX = 0.0 ! ! D30 D(12,1,9,10) -138.6537 -DE/DX = 0.0 ! ! D31 D(16,1,9,4) -179.9921 -DE/DX = 0.0 ! ! D32 D(16,1,9,8) 97.2939 -DE/DX = 0.0 ! ! D33 D(16,1,9,10) 138.6285 -DE/DX = 0.0 ! ! D34 D(2,1,11,4) -141.1009 -DE/DX = 0.0 ! ! D35 D(2,1,11,7) -82.1804 -DE/DX = 0.0 ! ! D36 D(2,1,11,15) -113.6661 -DE/DX = 0.0 ! ! D37 D(5,1,11,4) 96.0543 -DE/DX = 0.0 ! ! D38 D(5,1,11,7) 154.9748 -DE/DX = 0.0 ! ! D39 D(5,1,11,15) 123.489 -DE/DX = 0.0 ! ! D40 D(13,1,11,4) 118.6747 -DE/DX = 0.0 ! ! D41 D(13,1,11,7) 177.5951 -DE/DX = 0.0 ! ! D42 D(13,1,11,15) 146.1094 -DE/DX = 0.0 ! ! D43 D(16,1,11,4) 144.9668 -DE/DX = 0.0 ! ! D44 D(16,1,11,7) -156.1127 -DE/DX = 0.0 ! ! D45 D(16,1,11,15) 172.4016 -DE/DX = 0.0 ! ! D46 D(2,1,13,6) 82.1962 -DE/DX = 0.0 ! ! D47 D(2,1,13,8) 141.1076 -DE/DX = 0.0 ! ! D48 D(2,1,13,14) 113.6153 -DE/DX = 0.0 ! ! D49 D(3,1,13,6) -154.9549 -DE/DX = 0.0 ! ! D50 D(3,1,13,8) -96.0435 -DE/DX = 0.0 ! ! D51 D(3,1,13,14) -123.5359 -DE/DX = 0.0 ! ! D52 D(11,1,13,6) -177.5373 -DE/DX = 0.0 ! ! D53 D(11,1,13,8) -118.6259 -DE/DX = 0.0 ! ! D54 D(11,1,13,14) -146.1183 -DE/DX = 0.0 ! ! D55 D(12,1,13,6) 156.1712 -DE/DX = 0.0 ! ! D56 D(12,1,13,8) -144.9174 -DE/DX = 0.0 ! ! D57 D(12,1,13,14) -172.4097 -DE/DX = 0.0 ! ! D58 D(7,3,9,5) 146.1032 -DE/DX = 0.0 ! ! D59 D(7,3,9,8) 172.4003 -DE/DX = 0.0 ! ! D60 D(7,3,9,10) -113.6823 -DE/DX = 0.0 ! ! D61 D(7,3,9,13) 123.4799 -DE/DX = 0.0 ! ! D62 D(12,3,9,5) 118.6843 -DE/DX = 0.0 ! ! D63 D(12,3,9,8) 144.9815 -DE/DX = 0.0 ! ! D64 D(12,3,9,10) -141.1011 -DE/DX = 0.0 ! ! D65 D(12,3,9,13) 96.0611 -DE/DX = 0.0 ! ! D66 D(15,3,9,5) 177.5994 -DE/DX = 0.0 ! ! D67 D(15,3,9,8) -156.1035 -DE/DX = 0.0 ! ! D68 D(15,3,9,10) -82.1861 -DE/DX = 0.0 ! ! D69 D(15,3,9,13) 154.9761 -DE/DX = 0.0 ! ! D70 D(11,3,12,1) -116.2762 -DE/DX = 0.0 ! ! D71 D(3,4,9,11) -51.7438 -DE/DX = 0.0 ! ! D72 D(6,5,9,3) -146.1196 -DE/DX = 0.0 ! ! D73 D(6,5,9,4) -172.4139 -DE/DX = 0.0 ! ! D74 D(6,5,9,10) 113.6198 -DE/DX = 0.0 ! ! D75 D(6,5,9,11) -123.5363 -DE/DX = 0.0 ! ! D76 D(14,5,9,3) -177.5405 -DE/DX = 0.0 ! ! D77 D(14,5,9,4) 156.1653 -DE/DX = 0.0 ! ! D78 D(14,5,9,10) 82.199 -DE/DX = 0.0 ! ! D79 D(14,5,9,11) -154.9571 -DE/DX = 0.0 ! ! D80 D(16,5,9,3) -118.6356 -DE/DX = 0.0 ! ! D81 D(16,5,9,4) -144.9299 -DE/DX = 0.0 ! ! D82 D(16,5,9,10) 141.1038 -DE/DX = 0.0 ! ! D83 D(16,5,9,11) -96.0523 -DE/DX = 0.0 ! ! D84 D(13,5,16,1) 116.2981 -DE/DX = 0.0 ! ! D85 D(5,8,9,13) 51.7168 -DE/DX = 0.0 ! ! D86 D(5,9,11,7) -23.557 -DE/DX = 0.0 ! ! D87 D(5,9,11,12) 79.5641 -DE/DX = 0.0 ! ! D88 D(5,9,11,15) -134.0001 -DE/DX = 0.0 ! ! D89 D(8,9,11,7) -3.1729 -DE/DX = 0.0 ! ! D90 D(8,9,11,12) 99.9483 -DE/DX = 0.0 ! ! D91 D(8,9,11,15) -113.616 -DE/DX = 0.0 ! ! D92 D(10,9,11,7) 92.3895 -DE/DX = 0.0 ! ! D93 D(10,9,11,12) -164.4893 -DE/DX = 0.0 ! ! D94 D(10,9,11,15) -18.0536 -DE/DX = 0.0 ! ! D95 D(13,9,11,7) -67.3164 -DE/DX = 0.0 ! ! D96 D(13,9,11,12) 35.8047 -DE/DX = 0.0 ! ! D97 D(13,9,11,15) -177.7595 -DE/DX = 0.0 ! ! D98 D(3,9,13,6) 23.6298 -DE/DX = 0.0 ! ! D99 D(3,9,13,14) 134.0435 -DE/DX = 0.0 ! ! D100 D(3,9,13,16) -79.4985 -DE/DX = 0.0 ! ! D101 D(4,9,13,6) 3.256 -DE/DX = 0.0 ! ! D102 D(4,9,13,14) 113.6697 -DE/DX = 0.0 ! ! D103 D(4,9,13,16) -99.8724 -DE/DX = 0.0 ! ! D104 D(10,9,13,6) -92.3332 -DE/DX = 0.0 ! ! D105 D(10,9,13,14) 18.0805 -DE/DX = 0.0 ! ! D106 D(10,9,13,16) 164.5384 -DE/DX = 0.0 ! ! D107 D(11,9,13,6) 67.3741 -DE/DX = 0.0 ! ! D108 D(11,9,13,14) 177.7878 -DE/DX = 0.0 ! ! D109 D(11,9,13,16) -35.7543 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-282|Freq|RHF|3-21G|C6H10|AM5310|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,-8.3062191742,-2.3863883832,0.4876388839|H,-8.2831979365,- 1.3455815753,0.7589946903|C,-7.122186066,-3.1094551458,0.5578705584|H, -7.064992676,-4.0604108055,0.0615177266|C,-9.5324695121,-3.0395588975, 0.4941119667|H,-10.4353734441,-2.4546369407,0.4749631718|H,-6.18722093 49,-2.5777367922,0.5875321997|H,-9.6185603837,-3.9866961176,-0.0055033 382|C,-8.4195861103,-4.4931764054,2.4470280953|H,-8.4430835946,-5.5338 89084,2.1753450801|C,-7.1931978827,-3.8406981445,2.4407333112|H,-7.106 8841338,-2.8941137113,2.9411660782|C,-9.6036384784,-3.7697699882,2.377 1849264|H,-10.53889964,-4.3009226132,2.347482036|H,-6.2904615189,-4.42 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4,0.00000607,-0.00000964,-0.00001121,-0.00001397,0.00002544,-0.0000257 6,-0.00002770,-0.00004292,-0.00000413,0.00005868,-0.00000289,-0.000022 54,0.00000475,0.00000159,0.00000086,0.00000104,-0.00001773,0.00002657, -0.00002113,-0.00004825,0.00002836,-0.00000980,-0.00005543,0.00010427, -0.00000679,0.00003299,0.00000208,-0.00000187,0.00002272,-0.00000833,- 0.00004009,0.00003474,-0.00001253|||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 14:08:23 2012.