Entering Link 1 = C:\G03W\l1.exe PID= 3992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Transition State\norbornene_precursor.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.79804 2.0505 -0.12689 H -1.65437 2.63136 -1.01394 C -3.19804 1.50447 -0.05803 H -3.95103 2.23151 -0.28007 H -3.28681 0.69564 -0.75287 C -1.42289 2.79626 1.13644 H -0.35883 2.89305 1.07884 H -1.8627 3.76526 1.24824 C -3.34774 1.07593 1.40886 H -3.47494 1.96382 1.99228 H -4.20406 0.44359 1.51731 C -1.83794 1.90183 2.36076 H -2.79835 2.19989 2.72638 H -1.09591 2.04309 3.11861 C -2.05688 0.38628 1.95344 H -2.06074 0.09951 2.98429 C -0.72003 0.38893 1.1756 H 0.18102 -0.03183 1.57051 C -0.80156 0.91688 -0.05221 H -0.21705 0.58367 -0.88422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.5043 estimate D2E/DX2 ! ! R3 R(1,6) 1.5142 estimate D2E/DX2 ! ! R4 R(1,19) 1.5112 estimate D2E/DX2 ! ! R5 R(3,4) 1.07 estimate D2E/DX2 ! ! R6 R(3,5) 1.07 estimate D2E/DX2 ! ! R7 R(3,9) 1.5355 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,12) 1.572 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,15) 1.5616 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.07 estimate D2E/DX2 ! ! R16 R(12,15) 1.5845 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.5467 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.339 estimate D2E/DX2 ! ! R21 R(19,20) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.0981 estimate D2E/DX2 ! ! A2 A(2,1,6) 113.0185 estimate D2E/DX2 ! ! A3 A(2,1,19) 111.0789 estimate D2E/DX2 ! ! A4 A(3,1,6) 111.7867 estimate D2E/DX2 ! ! A5 A(3,1,19) 109.8244 estimate D2E/DX2 ! ! A6 A(6,1,19) 99.4887 estimate D2E/DX2 ! ! A7 A(1,3,4) 113.5035 estimate D2E/DX2 ! ! A8 A(1,3,5) 108.7759 estimate D2E/DX2 ! ! A9 A(1,3,9) 103.6368 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.6923 estimate D2E/DX2 ! ! A11 A(4,3,9) 108.6187 estimate D2E/DX2 ! ! A12 A(5,3,9) 113.6605 estimate D2E/DX2 ! ! A13 A(1,6,7) 104.2423 estimate D2E/DX2 ! ! A14 A(1,6,8) 115.5534 estimate D2E/DX2 ! ! A15 A(1,6,12) 107.7067 estimate D2E/DX2 ! ! A16 A(7,6,8) 109.4178 estimate D2E/DX2 ! ! A17 A(7,6,12) 110.8516 estimate D2E/DX2 ! ! A18 A(8,6,12) 108.9876 estimate D2E/DX2 ! ! A19 A(3,9,10) 107.5115 estimate D2E/DX2 ! ! A20 A(3,9,11) 109.8635 estimate D2E/DX2 ! ! A21 A(3,9,15) 112.0751 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.8754 estimate D2E/DX2 ! ! A23 A(10,9,15) 105.9378 estimate D2E/DX2 ! ! A24 A(11,9,15) 111.4205 estimate D2E/DX2 ! ! A25 A(6,12,13) 110.1581 estimate D2E/DX2 ! ! A26 A(6,12,14) 107.062 estimate D2E/DX2 ! ! A27 A(6,12,15) 112.3634 estimate D2E/DX2 ! ! A28 A(13,12,14) 110.1005 estimate D2E/DX2 ! ! A29 A(13,12,15) 103.3119 estimate D2E/DX2 ! ! A30 A(14,12,15) 113.8383 estimate D2E/DX2 ! ! A31 A(9,15,12) 77.3761 estimate D2E/DX2 ! ! A32 A(9,15,16) 116.8314 estimate D2E/DX2 ! ! A33 A(9,15,17) 122.5711 estimate D2E/DX2 ! ! A34 A(12,15,16) 90.5266 estimate D2E/DX2 ! ! A35 A(12,15,17) 90.4703 estimate D2E/DX2 ! ! A36 A(16,15,17) 119.215 estimate D2E/DX2 ! ! A37 A(15,17,18) 122.7909 estimate D2E/DX2 ! ! A38 A(15,17,19) 114.1552 estimate D2E/DX2 ! ! A39 A(18,17,19) 123.0076 estimate D2E/DX2 ! ! A40 A(1,19,17) 112.4102 estimate D2E/DX2 ! ! A41 A(1,19,20) 123.7379 estimate D2E/DX2 ! ! A42 A(17,19,20) 123.8463 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -46.4047 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 74.7242 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 80.866 estimate D2E/DX2 ! ! D4 D(2,1,6,7) -68.7407 estimate D2E/DX2 ! ! D5 D(2,1,6,8) 51.3614 estimate D2E/DX2 ! ! D6 D(3,1,6,7) 165.0308 estimate D2E/DX2 ! ! D7 D(2,1,19,17) 163.9369 estimate D2E/DX2 ! ! D8 D(2,1,19,20) -15.2355 estimate D2E/DX2 ! ! D9 D(3,1,19,17) -72.7621 estimate D2E/DX2 ! ! D10 D(1,3,9,10) 75.213 estimate D2E/DX2 ! ! D11 D(1,3,9,11) -165.2466 estimate D2E/DX2 ! ! D12 D(4,3,9,10) -45.7691 estimate D2E/DX2 ! ! D13 D(1,6,12,13) -96.1035 estimate D2E/DX2 ! ! D14 D(1,6,12,14) 144.1862 estimate D2E/DX2 ! ! D15 D(7,6,12,13) 150.4455 estimate D2E/DX2 ! ! D16 D(3,9,15,12) 92.9983 estimate D2E/DX2 ! ! D17 D(3,9,15,16) 177.1017 estimate D2E/DX2 ! ! D18 D(10,9,15,12) -23.9698 estimate D2E/DX2 ! ! D19 D(6,12,15,9) -75.7929 estimate D2E/DX2 ! ! D20 D(6,12,15,16) 166.7871 estimate D2E/DX2 ! ! D21 D(13,12,15,9) 42.9104 estimate D2E/DX2 ! ! D22 D(9,15,17,18) 176.2822 estimate D2E/DX2 ! ! D23 D(9,15,17,19) -6.1259 estimate D2E/DX2 ! ! D24 D(12,15,17,18) 101.0027 estimate D2E/DX2 ! ! D25 D(15,17,19,1) 33.9395 estimate D2E/DX2 ! ! D26 D(15,17,19,20) -146.8892 estimate D2E/DX2 ! ! D27 D(18,17,19,1) -148.4745 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.798045 2.050498 -0.126889 2 1 0 -1.654370 2.631358 -1.013941 3 6 0 -3.198038 1.504470 -0.058026 4 1 0 -3.951034 2.231515 -0.280070 5 1 0 -3.286809 0.695641 -0.752875 6 6 0 -1.422890 2.796256 1.136438 7 1 0 -0.358834 2.893050 1.078844 8 1 0 -1.862699 3.765260 1.248240 9 6 0 -3.347736 1.075935 1.408856 10 1 0 -3.474944 1.963815 1.992282 11 1 0 -4.204055 0.443594 1.517310 12 6 0 -1.837941 1.901829 2.360758 13 1 0 -2.798348 2.199892 2.726375 14 1 0 -1.095910 2.043087 3.118609 15 6 0 -2.056880 0.386278 1.953444 16 1 0 -2.060737 0.099507 2.984292 17 6 0 -0.720033 0.388934 1.175599 18 1 0 0.181024 -0.031825 1.570513 19 6 0 -0.801556 0.916875 -0.052213 20 1 0 -0.217054 0.583666 -0.884215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.504284 2.136952 0.000000 4 H 2.166008 2.443994 1.070000 0.000000 5 H 2.108060 2.545587 1.070000 1.738864 0.000000 6 C 1.514230 2.169079 2.499321 2.952446 3.384713 7 H 2.057915 2.475206 3.358826 3.897201 4.093512 8 H 2.198993 2.539015 2.932684 3.008197 3.931299 9 C 2.389525 3.340176 1.535511 2.133496 2.195772 10 H 2.703774 3.577357 2.119301 2.337073 3.029777 11 H 3.327825 4.206475 2.149235 2.547794 2.461423 12 C 2.492406 3.457528 2.803262 3.398210 3.639893 13 H 3.027217 3.935075 2.897629 3.220000 3.821851 14 H 3.320588 4.211401 3.847084 4.442775 4.648014 15 C 2.676642 3.742695 2.568775 3.461402 2.988744 16 H 3.681687 4.749870 3.538795 4.332983 3.978070 17 C 2.370523 3.270402 2.984419 3.994176 3.225122 18 H 3.336759 4.140122 4.053443 5.061745 4.237122 19 C 1.511181 2.142816 2.467474 3.420439 2.591593 20 H 2.285754 2.505144 3.227497 4.125894 3.074603 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.746726 0.000000 9 C 2.595910 3.513453 3.076297 0.000000 10 H 2.374101 3.377572 2.529454 1.070000 0.000000 11 H 3.662645 4.580154 4.072814 1.070000 1.751649 12 C 1.572014 2.193987 2.170411 1.966647 1.679106 13 H 2.185277 3.024244 2.347488 1.816856 1.025869 14 H 2.145502 2.329454 2.655583 2.988203 2.633382 15 C 2.622487 3.151538 3.457244 1.561574 2.121566 16 H 3.330746 3.785642 4.060892 2.256496 2.541596 17 C 2.508135 2.531882 3.565184 2.726023 3.276699 18 H 3.280092 3.014644 4.324178 3.702082 4.186475 19 C 2.308900 2.319604 3.306130 2.939907 3.524634 20 H 3.229959 3.034298 4.168699 3.911736 4.559923 11 12 13 14 15 11 H 0.000000 12 C 2.904541 0.000000 13 H 2.553906 1.070000 0.000000 14 H 3.844880 1.070000 1.754061 0.000000 15 C 2.191771 1.584530 2.106276 2.241894 0.000000 16 H 2.619971 1.920104 2.241029 2.174037 1.070000 17 C 3.501166 2.223325 3.162890 2.579301 1.546676 18 H 4.411097 2.905121 3.897851 2.886594 2.308606 19 C 3.776823 2.804756 3.654294 3.377737 2.424877 20 H 4.656514 3.859363 4.723519 4.350276 3.387658 16 17 18 19 20 16 H 0.000000 17 C 2.269940 0.000000 18 H 2.653585 1.070000 0.000000 19 C 3.387327 1.338988 2.121022 0.000000 20 H 4.312647 2.129258 2.561832 1.070000 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 0.916724 0.862259 0.309054 2 1 0 1.669054 1.544593 0.645685 3 6 0 -0.149512 1.576090 -0.476094 4 1 0 -0.494328 2.474615 -0.008488 5 1 0 0.239560 1.819995 -1.442548 6 6 0 0.327998 0.030352 1.428975 7 1 0 1.127612 -0.616051 1.725083 8 1 0 -0.018538 0.579958 2.279120 9 6 0 -1.307084 0.567942 -0.514285 10 1 0 -1.767366 0.569476 0.451654 11 1 0 -2.019485 0.860330 -1.257180 12 6 0 -0.868327 -0.796647 0.832226 13 1 0 -1.793161 -0.289441 1.012014 14 1 0 -0.868735 -1.747249 1.323403 15 6 0 -0.805982 -0.892436 -0.748177 16 1 0 -1.546931 -1.664340 -0.740479 17 6 0 0.689511 -1.280810 -0.678371 18 1 0 1.031658 -2.289463 -0.780624 19 6 0 1.519426 -0.240542 -0.530141 20 1 0 2.504136 -0.199680 -0.946766 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8397648 2.7986092 2.3721214 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 213.7687532167 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.715D+00 DiagD=T ESCF= 15.600128 Diff= 0.113D+02 RMSDP= 0.213D+00. It= 2 PL= 0.592D-01 DiagD=T ESCF= 7.060864 Diff=-0.854D+01 RMSDP= 0.651D-02. It= 3 PL= 0.163D-01 DiagD=F ESCF= 6.425146 Diff=-0.636D+00 RMSDP= 0.342D-02. It= 4 PL= 0.460D-02 DiagD=F ESCF= 6.308155 Diff=-0.117D+00 RMSDP= 0.526D-03. It= 5 PL= 0.271D-02 DiagD=F ESCF= 6.339525 Diff= 0.314D-01 RMSDP= 0.275D-03. It= 6 PL= 0.156D-02 DiagD=F ESCF= 6.338742 Diff=-0.783D-03 RMSDP= 0.336D-03. It= 7 PL= 0.230D-03 DiagD=F ESCF= 6.337995 Diff=-0.746D-03 RMSDP= 0.160D-04. It= 8 PL= 0.117D-03 DiagD=F ESCF= 6.338406 Diff= 0.410D-03 RMSDP= 0.811D-05. It= 9 PL= 0.679D-04 DiagD=F ESCF= 6.338405 Diff=-0.698D-06 RMSDP= 0.102D-04. It= 10 PL= 0.711D-05 DiagD=F ESCF= 6.338404 Diff=-0.689D-06 RMSDP= 0.681D-06. It= 11 PL= 0.374D-05 DiagD=F ESCF= 6.338405 Diff= 0.385D-06 RMSDP= 0.323D-06. It= 12 PL= 0.208D-05 DiagD=F ESCF= 6.338405 Diff=-0.114D-08 RMSDP= 0.376D-06. It= 13 PL= 0.366D-06 DiagD=F ESCF= 6.338405 Diff=-0.944D-09 RMSDP= 0.319D-07. Energy= 0.232936643491 NIter= 14. Dipole moment= -0.122409 0.017666 0.293679 ********************************************************************** 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) Virtual (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 -- -1.56353 -1.22574 -1.18072 -1.10926 -0.86245 Alpha occ. eigenvalues -- -0.84161 -0.81682 -0.67201 -0.65434 -0.60068 Alpha occ. eigenvalues -- -0.54863 -0.51917 -0.50584 -0.50098 -0.49208 Alpha occ. eigenvalues -- -0.46623 -0.45617 -0.42305 -0.41596 -0.40729 Alpha occ. eigenvalues -- -0.36620 -0.32821 Alpha virt. eigenvalues -- 0.03749 0.10078 0.13529 0.13756 0.14989 Alpha virt. eigenvalues -- 0.15415 0.15793 0.15977 0.16067 0.17203 Alpha virt. eigenvalues -- 0.17386 0.17885 0.18390 0.18628 0.19069 Alpha virt. eigenvalues -- 0.19160 0.19194 0.19375 0.19735 0.20397 Alpha virt. eigenvalues -- 0.20915 0.22265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.078806 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.903744 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.144391 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.918820 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.909607 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155773 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.914854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.917810 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.152725 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.882689 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.925611 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.216048 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.903605 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.936843 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.116185 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.869794 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.118168 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864783 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 C 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 C 4.207854 0.000000 20 H 0.000000 0.861890 Mulliken atomic charges: 1 1 C -0.078806 2 H 0.096256 3 C -0.144391 4 H 0.081180 5 H 0.090393 6 C -0.155773 7 H 0.085146 8 H 0.082190 9 C -0.152725 10 H 0.117311 11 H 0.074389 12 C -0.216048 13 H 0.096395 14 H 0.063157 15 C -0.116185 16 H 0.130206 17 C -0.118168 18 H 0.135217 19 C -0.207854 20 H 0.138110 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.017451 2 H 0.000000 3 C 0.027182 4 H 0.000000 5 H 0.000000 6 C 0.011563 7 H 0.000000 8 H 0.000000 9 C 0.038975 10 H 0.000000 11 H 0.000000 12 C -0.056496 13 H 0.000000 14 H 0.000000 15 C 0.014022 16 H 0.000000 17 C 0.017049 18 H 0.000000 19 C -0.069744 20 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009055128 -0.021470444 -0.005676288 2 1 0.005249736 0.020387496 -0.028091248 3 6 0.017392843 -0.005034215 0.040434736 4 1 -0.022800806 0.025977496 -0.008520324 5 1 -0.006060303 -0.029344936 -0.019820477 6 6 -0.025860380 -0.018779639 0.025924856 7 1 0.038321001 0.011735751 0.008299566 8 1 -0.016482295 0.028438635 -0.000094747 9 6 -0.034150738 -0.115501153 -0.098124769 10 1 -0.077137591 0.026406155 -0.010409234 11 1 -0.026359969 -0.023671558 0.003358392 12 6 0.104849518 0.057917560 0.010911705 13 1 0.002475369 0.049468177 0.070003628 14 1 0.025746127 0.001665180 0.024622594 15 6 0.051117761 0.118453030 -0.011845087 16 1 -0.007687471 -0.052241101 0.015653683 17 6 -0.050742975 -0.064474394 -0.007780743 18 1 0.006187450 -0.017678071 0.010013737 19 6 -0.008621423 -0.000120573 -0.006194180 20 1 0.015509018 0.007866603 -0.012665802 ------------------------------------------------------------------- Cartesian Forces: Max 0.118453030 RMS 0.039510389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.173488922 RMS 0.043075037 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 6.17594669D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.07068514 RMS(Int)= 0.00914044 Iteration 2 RMS(Cart)= 0.01158852 RMS(Int)= 0.00438953 Iteration 3 RMS(Cart)= 0.00013765 RMS(Int)= 0.00438796 Iteration 4 RMS(Cart)= 0.00000191 RMS(Int)= 0.00438796 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00438796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03506 0.00000 0.02870 0.02870 2.05071 R2 2.84268 0.04302 0.00000 0.02297 0.02168 2.86437 R3 2.86148 0.07755 0.00000 0.04184 0.04138 2.90286 R4 2.85572 0.01106 0.00000 0.00319 0.00266 2.85838 R5 2.02201 0.03547 0.00000 0.02769 0.02769 2.04970 R6 2.02201 0.03556 0.00000 0.02180 0.02180 2.04380 R7 2.90169 -0.01966 0.00000 -0.02646 -0.02702 2.87468 R8 2.02201 0.03872 0.00000 0.02611 0.02611 2.04812 R9 2.02201 0.03252 0.00000 0.01905 0.01905 2.04105 R10 2.97068 0.00545 0.00000 -0.02447 -0.02513 2.94555 R11 2.02201 0.02541 0.00000 0.03775 0.03775 2.05976 R12 2.02201 0.03543 0.00000 0.00774 0.00774 2.02975 R13 2.95095 0.07211 0.00000 0.02823 0.02918 2.98012 R14 2.02201 0.03548 0.00000 0.03541 0.03541 2.05742 R15 2.02201 0.03551 0.00000 -0.00007 -0.00007 2.02193 R16 2.99433 0.12343 0.00000 0.01841 0.01839 3.01272 R17 2.02201 0.02911 0.00000 0.02143 0.02143 2.04344 R18 2.92280 -0.02999 0.00000 -0.02418 -0.02258 2.90022 R19 2.02201 0.01586 0.00000 0.01441 0.01441 2.03642 R20 2.53032 0.01288 0.00000 0.00786 0.00892 2.53924 R21 2.02201 0.01587 0.00000 0.00922 0.00922 2.03123 A1 1.93903 -0.01166 0.00000 -0.01207 -0.01137 1.92766 A2 1.97255 -0.02096 0.00000 -0.01687 -0.01706 1.95548 A3 1.93869 -0.00356 0.00000 -0.00277 0.00045 1.93914 A4 1.95105 0.09286 0.00000 0.01877 0.01812 1.96916 A5 1.91680 -0.03857 0.00000 -0.00619 -0.00792 1.90887 A6 1.73641 -0.01996 0.00000 0.02257 0.02076 1.75716 A7 1.98101 0.01438 0.00000 -0.00913 -0.00839 1.97262 A8 1.89850 -0.00055 0.00000 0.00815 0.00799 1.90649 A9 1.80880 0.03743 0.00000 0.02829 0.02561 1.83441 A10 1.89704 -0.00690 0.00000 0.00510 0.00517 1.90221 A11 1.89575 -0.03052 0.00000 -0.00375 -0.00137 1.89439 A12 1.98375 -0.01214 0.00000 -0.02928 -0.02975 1.95400 A13 1.81937 -0.01402 0.00000 0.00377 0.00416 1.82353 A14 2.01679 -0.01076 0.00000 -0.00968 -0.00922 2.00757 A15 1.87984 0.02234 0.00000 0.03624 0.03551 1.91535 A16 1.90970 0.00152 0.00000 0.00680 0.00658 1.91628 A17 1.93473 0.00541 0.00000 -0.03352 -0.03470 1.90002 A18 1.90219 -0.00399 0.00000 -0.00520 -0.00416 1.89803 A19 1.87643 -0.03700 0.00000 -0.05706 -0.05688 1.81955 A20 1.91748 0.01852 0.00000 0.05697 0.05592 1.97340 A21 1.95608 -0.05335 0.00000 -0.00465 -0.00638 1.94970 A22 1.91769 -0.00691 0.00000 -0.05456 -0.05427 1.86342 A23 1.84896 0.03991 0.00000 0.00601 0.00629 1.85525 A24 1.94466 0.03683 0.00000 0.04504 0.04318 1.98783 A25 1.92262 0.00624 0.00000 0.01338 0.01316 1.93578 A26 1.86858 0.01352 0.00000 0.05951 0.05970 1.92829 A27 1.96111 -0.06902 0.00000 -0.04852 -0.04904 1.91208 A28 1.92162 -0.01350 0.00000 -0.03218 -0.03276 1.88886 A29 1.80313 0.03079 0.00000 0.00951 0.00989 1.81302 A30 1.98685 0.03169 0.00000 -0.00488 -0.00398 1.98288 A31 1.35047 0.17349 0.00000 0.15239 0.15189 1.50236 A32 2.03909 0.03010 0.00000 0.03687 0.01288 2.05197 A33 2.13927 0.03335 0.00000 0.02312 0.00189 2.14116 A34 1.57999 0.03040 0.00000 0.10920 0.10594 1.68593 A35 1.57900 -0.02253 0.00000 0.07980 0.07803 1.65704 A36 2.08069 -0.02174 0.00000 0.02041 -0.00064 2.08005 A37 2.14311 -0.01221 0.00000 -0.00354 -0.01121 2.13190 A38 1.99238 0.00466 0.00000 0.01120 0.00441 1.99679 A39 2.14689 0.00785 0.00000 0.00088 -0.00701 2.13988 A40 1.96193 -0.03151 0.00000 0.00839 0.00727 1.96920 A41 2.15963 0.00962 0.00000 -0.00825 -0.00776 2.15188 A42 2.16153 0.02179 0.00000 0.00010 0.00058 2.16211 D1 -0.80992 0.00047 0.00000 -0.01388 -0.01475 -0.82466 D2 1.30418 0.00077 0.00000 -0.00758 -0.00803 1.29615 D3 1.41138 0.03647 0.00000 -0.03120 -0.03240 1.37897 D4 -1.19975 0.01193 0.00000 0.00421 0.00495 -1.19480 D5 0.89643 -0.00212 0.00000 0.00980 0.01077 0.90719 D6 2.88033 -0.03147 0.00000 0.01878 0.01940 2.89973 D7 2.86124 0.00149 0.00000 0.05509 0.05509 2.91633 D8 -0.26591 0.00875 0.00000 0.03763 0.03831 -0.22760 D9 -1.26994 -0.04270 0.00000 0.03352 0.03556 -1.23437 D10 1.31271 0.06039 0.00000 0.10330 0.10363 1.41635 D11 -2.88410 0.04058 0.00000 0.03597 0.03439 -2.84971 D12 -0.79882 0.03833 0.00000 0.10049 0.10011 -0.69871 D13 -1.67732 -0.04673 0.00000 -0.07091 -0.07122 -1.74855 D14 2.51652 -0.04206 0.00000 -0.07524 -0.07640 2.44012 D15 2.62577 -0.04524 0.00000 -0.07824 -0.07711 2.54866 D16 1.62313 -0.06698 0.00000 -0.09225 -0.09236 1.53077 D17 3.09101 0.05200 0.00000 0.10461 0.10481 -3.08737 D18 -0.41835 -0.01840 0.00000 -0.02490 -0.02501 -0.44336 D19 -1.32284 0.04437 0.00000 0.06778 0.06814 -1.25470 D20 2.91098 0.03925 0.00000 0.07296 0.06976 2.98074 D21 0.74893 0.03605 0.00000 0.06536 0.06546 0.81439 D22 3.07671 0.10315 0.00000 0.07791 0.07847 -3.12801 D23 -0.10692 0.11120 0.00000 0.30000 0.29903 0.19211 D24 1.76283 -0.08442 0.00000 -0.15340 -0.15236 1.61047 D25 0.59236 -0.00626 0.00000 -0.15369 -0.15242 0.43993 D26 -2.56370 -0.01365 0.00000 -0.13628 -0.13561 -2.69931 D27 -2.59137 0.00127 0.00000 0.06882 0.06915 -2.52222 Item Value Threshold Converged? Maximum Force 0.173489 0.000450 NO RMS Force 0.043075 0.000300 NO Maximum Displacement 0.301210 0.001800 NO RMS Displacement 0.074875 0.001200 NO Predicted change in Energy=-1.465176D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793003 2.045004 -0.120117 2 1 0 -1.649336 2.636547 -1.018488 3 6 0 -3.203281 1.491687 -0.070362 4 1 0 -3.959702 2.238006 -0.287865 5 1 0 -3.293472 0.681645 -0.781286 6 6 0 -1.412832 2.822529 1.148984 7 1 0 -0.336633 2.934356 1.086126 8 1 0 -1.876378 3.793226 1.246165 9 6 0 -3.391782 1.015062 1.361904 10 1 0 -3.634338 1.921438 1.916610 11 1 0 -4.226140 0.348565 1.477285 12 6 0 -1.758513 1.973756 2.409813 13 1 0 -2.696971 2.301747 2.853738 14 1 0 -0.988753 2.067755 3.147004 15 6 0 -2.046680 0.466932 1.976089 16 1 0 -2.083978 0.055046 2.975218 17 6 0 -0.759993 0.317943 1.152908 18 1 0 0.151300 -0.069187 1.578297 19 6 0 -0.803413 0.902843 -0.056039 20 1 0 -0.202990 0.594734 -0.892653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085188 0.000000 3 C 1.515757 2.150440 0.000000 4 H 2.181736 2.455694 1.084652 0.000000 5 H 2.132440 2.565364 1.081534 1.763402 0.000000 6 C 1.536130 2.188254 2.542372 2.982071 3.441822 7 H 2.089733 2.498255 3.411221 3.936925 4.159908 8 H 2.220351 2.553058 2.964961 3.018641 3.975003 9 C 2.411071 3.366244 1.521213 2.130694 2.171197 10 H 2.748462 3.614750 2.078114 2.250730 2.988632 11 H 3.368940 4.254841 2.179033 2.599371 2.466163 12 C 2.531168 3.493488 2.910501 3.491779 3.769451 13 H 3.118796 4.025389 3.076184 3.386476 4.024170 14 H 3.364731 4.255728 3.948093 4.544650 4.760724 15 C 2.636046 3.719220 2.564334 3.452801 3.033761 16 H 3.691300 4.775222 3.548568 4.351018 3.995851 17 C 2.381269 3.298760 2.973840 4.000076 3.208100 18 H 3.336874 4.160117 4.050632 5.070111 4.242385 19 C 1.512589 2.155835 2.471095 3.434903 2.602941 20 H 2.286533 2.505345 3.237659 4.144755 3.093709 6 7 8 9 10 6 C 0.000000 7 H 1.083818 0.000000 8 H 1.080079 1.770334 0.000000 9 C 2.688590 3.618519 3.166708 0.000000 10 H 2.517202 3.548319 2.653961 1.089977 0.000000 11 H 3.760716 4.686959 4.176181 1.074097 1.736999 12 C 1.558718 2.167174 2.162970 2.164434 1.940285 13 H 2.196909 3.015931 2.341404 2.088993 1.378949 14 H 2.177524 2.328836 2.716305 3.173215 2.921369 15 C 2.575792 3.131210 3.409695 1.577013 2.154015 16 H 3.382976 3.861645 4.123919 2.287961 2.647203 17 C 2.588275 2.651285 3.651384 2.730563 3.378802 18 H 3.315546 3.082463 4.374931 3.711584 4.290466 19 C 2.347055 2.376862 3.346835 2.953440 3.597640 20 H 3.255007 3.067126 4.195846 3.927862 4.628851 11 12 13 14 15 11 H 0.000000 12 C 3.098392 0.000000 13 H 2.836882 1.088738 0.000000 14 H 4.027934 1.069961 1.748932 0.000000 15 C 2.238942 1.594263 2.135343 2.247863 0.000000 16 H 2.630364 2.026587 2.331991 2.297831 1.081342 17 C 3.481428 2.306202 3.252720 2.662817 1.534728 18 H 4.398489 2.917605 3.919276 2.885670 2.297124 19 C 3.791222 2.852980 3.742899 3.413335 2.421832 20 H 4.675783 3.902261 4.813448 4.371047 3.412508 16 17 18 19 20 16 H 0.000000 17 C 2.267788 0.000000 18 H 2.638805 1.077627 0.000000 19 C 3.398105 1.343706 2.127762 0.000000 20 H 4.334721 2.138034 2.583003 1.074878 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 1.112298 0.510450 0.400112 2 1 0 2.028690 0.911727 0.820630 3 6 0 0.351737 1.592022 -0.341014 4 1 0 0.265051 2.513304 0.224844 5 1 0 0.850460 1.800061 -1.277876 6 6 0 0.256072 -0.201808 1.458062 7 1 0 0.826490 -1.085963 1.717976 8 1 0 0.053288 0.377073 2.347076 9 6 0 -1.042464 1.021710 -0.553236 10 1 0 -1.549964 1.193374 0.395987 11 1 0 -1.602632 1.547803 -1.303652 12 6 0 -1.099385 -0.643763 0.827971 13 1 0 -1.894702 0.052324 1.089283 14 1 0 -1.376448 -1.615622 1.179457 15 6 0 -1.008061 -0.541262 -0.760370 16 1 0 -1.944680 -1.038927 -0.971022 17 6 0 0.301490 -1.334154 -0.868931 18 1 0 0.315031 -2.400660 -1.022747 19 6 0 1.402217 -0.635472 -0.543676 20 1 0 2.385998 -0.860835 -0.913471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7241886 2.7198208 2.3554347 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 211.0119005944 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.699D+00 DiagD=T ESCF= 14.323463 Diff= 0.999D+01 RMSDP= 0.213D+00. It= 2 PL= 0.523D-01 DiagD=T ESCF= 4.217757 Diff=-0.101D+02 RMSDP= 0.787D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 3.296432 Diff=-0.921D+00 RMSDP= 0.440D-02. It= 4 PL= 0.271D-02 DiagD=F ESCF= 3.094078 Diff=-0.202D+00 RMSDP= 0.641D-03. It= 5 PL= 0.118D-02 DiagD=F ESCF= 3.145026 Diff= 0.509D-01 RMSDP= 0.313D-03. It= 6 PL= 0.549D-03 DiagD=F ESCF= 3.143910 Diff=-0.112D-02 RMSDP= 0.299D-03. It= 7 PL= 0.116D-03 DiagD=F ESCF= 3.143219 Diff=-0.691D-03 RMSDP= 0.204D-04. It= 8 PL= 0.641D-04 DiagD=F ESCF= 3.143527 Diff= 0.308D-03 RMSDP= 0.110D-04. 3-point extrapolation. It= 9 PL= 0.386D-04 DiagD=F ESCF= 3.143526 Diff=-0.131D-05 RMSDP= 0.145D-04. It= 10 PL= 0.222D-03 DiagD=F ESCF= 3.143520 Diff=-0.574D-05 RMSDP= 0.257D-04. It= 11 PL= 0.922D-04 DiagD=F ESCF= 3.143529 Diff= 0.838D-05 RMSDP= 0.143D-04. It= 12 PL= 0.538D-04 DiagD=F ESCF= 3.143526 Diff=-0.221D-05 RMSDP= 0.192D-04. It= 13 PL= 0.202D-05 DiagD=F ESCF= 3.143524 Diff=-0.249D-05 RMSDP= 0.692D-06. It= 14 PL= 0.958D-06 DiagD=F ESCF= 3.143525 Diff= 0.148D-05 RMSDP= 0.358D-06. It= 15 PL= 0.478D-06 DiagD=F ESCF= 3.143525 Diff=-0.145D-08 RMSDP= 0.372D-06. It= 16 PL= 0.914D-07 DiagD=F ESCF= 3.143525 Diff=-0.104D-08 RMSDP= 0.203D-07. Energy= 0.115524690516 NIter= 17. Dipole moment= -0.094368 0.016533 0.217983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007107706 -0.014651465 0.001338246 2 1 0.003749321 0.014062630 -0.017682252 3 6 0.017173895 -0.004685298 0.027879958 4 1 -0.014448976 0.018248545 -0.007339051 5 1 -0.003800246 -0.020108124 -0.017277174 6 6 -0.019452292 -0.023705788 0.018089104 7 1 0.026915270 0.010531396 0.003922957 8 1 -0.012931851 0.020698917 -0.002866246 9 6 0.006306255 -0.061897501 -0.040855054 10 1 -0.037475850 0.013471710 0.004331010 11 1 -0.017472188 -0.024716604 -0.000051760 12 6 0.038782906 0.023200297 -0.013005281 13 1 -0.001525706 0.027676049 0.032547893 14 1 0.026032517 0.000267456 0.019206206 15 6 0.032175681 0.100262458 -0.008532464 16 1 -0.007648647 -0.036848613 0.004411994 17 6 -0.046271076 -0.028086153 -0.001269055 18 1 0.001061860 -0.019520482 0.005724419 19 6 -0.010860820 -0.001835162 0.000633360 20 1 0.012582243 0.007635734 -0.009206807 ------------------------------------------------------------------- Cartesian Forces: Max 0.100262458 RMS 0.024301433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.082700695 RMS 0.022244517 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5307965E-01 0.1061846 0.4998811 Update second derivatives using D2CorL and points 1 2 Trust test= 8.01D-01 RLast= 5.68D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.374 Quartic linear search produced a step of 0.74710. Iteration 1 RMS(Cart)= 0.05438294 RMS(Int)= 0.00605729 Iteration 2 RMS(Cart)= 0.00370373 RMS(Int)= 0.00551320 Iteration 3 RMS(Cart)= 0.00002386 RMS(Int)= 0.00551317 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00551317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05071 0.02280 0.02144 0.00000 0.02144 2.07215 R2 2.86437 0.01363 0.01620 0.00000 0.01558 2.87994 R3 2.90286 0.03441 0.03092 0.00000 0.03028 2.93315 R4 2.85838 0.00083 0.00199 0.00000 0.00086 2.85924 R5 2.04970 0.02410 0.02069 0.00000 0.02069 2.07038 R6 2.04380 0.02673 0.01628 0.00000 0.01628 2.06009 R7 2.87468 -0.00552 -0.02019 0.00000 -0.02064 2.85404 R8 2.04812 0.02759 0.01951 0.00000 0.01951 2.06763 R9 2.04105 0.02389 0.01423 0.00000 0.01423 2.05528 R10 2.94555 -0.00077 -0.01877 0.00000 -0.01980 2.92575 R11 2.05976 0.02175 0.02820 0.00000 0.02820 2.08796 R12 2.02975 0.02890 0.00578 0.00000 0.00578 2.03553 R13 2.98012 0.01789 0.02180 0.00000 0.02270 3.00282 R14 2.05742 0.02292 0.02645 0.00000 0.02645 2.08387 R15 2.02193 0.03198 -0.00005 0.00000 -0.00005 2.02188 R16 3.01272 0.05654 0.01374 0.00000 0.01369 3.02641 R17 2.04344 0.01838 0.01601 0.00000 0.01601 2.05945 R18 2.90022 -0.02792 -0.01687 0.00000 -0.01494 2.88528 R19 2.03642 0.01017 0.01077 0.00000 0.01077 2.04719 R20 2.53924 0.00665 0.00666 0.00000 0.00786 2.54709 R21 2.03123 0.01201 0.00689 0.00000 0.00689 2.03811 A1 1.92766 -0.00253 -0.00849 0.00000 -0.00747 1.92019 A2 1.95548 -0.01101 -0.01275 0.00000 -0.01315 1.94233 A3 1.93914 0.00265 0.00033 0.00000 0.00423 1.94337 A4 1.96916 0.04057 0.01354 0.00000 0.01345 1.98262 A5 1.90887 -0.02825 -0.00592 0.00000 -0.00868 1.90019 A6 1.75716 -0.00226 0.01551 0.00000 0.01339 1.77055 A7 1.97262 0.00514 -0.00627 0.00000 -0.00549 1.96713 A8 1.90649 -0.00146 0.00597 0.00000 0.00620 1.91268 A9 1.83441 0.01697 0.01913 0.00000 0.01527 1.84969 A10 1.90221 -0.00430 0.00386 0.00000 0.00411 1.90632 A11 1.89439 -0.01063 -0.00102 0.00000 0.00127 1.89566 A12 1.95400 -0.00527 -0.02223 0.00000 -0.02202 1.93198 A13 1.82353 -0.00442 0.00311 0.00000 0.00355 1.82708 A14 2.00757 -0.01118 -0.00689 0.00000 -0.00615 2.00142 A15 1.91535 0.01264 0.02653 0.00000 0.02525 1.94060 A16 1.91628 0.00099 0.00491 0.00000 0.00456 1.92084 A17 1.90002 0.00230 -0.02593 0.00000 -0.02737 1.87265 A18 1.89803 0.00014 -0.00311 0.00000 -0.00155 1.89649 A19 1.81955 -0.01047 -0.04250 0.00000 -0.04168 1.77787 A20 1.97340 0.00593 0.04178 0.00000 0.04015 2.01355 A21 1.94970 -0.02311 -0.00477 0.00000 -0.00797 1.94173 A22 1.86342 0.00031 -0.04054 0.00000 -0.03985 1.82357 A23 1.85525 0.01252 0.00470 0.00000 0.00608 1.86133 A24 1.98783 0.01438 0.03226 0.00000 0.02946 2.01729 A25 1.93578 0.00067 0.00983 0.00000 0.00949 1.94527 A26 1.92829 0.00406 0.04460 0.00000 0.04505 1.97334 A27 1.91208 -0.03302 -0.03663 0.00000 -0.03752 1.87456 A28 1.88886 -0.00229 -0.02447 0.00000 -0.02524 1.86362 A29 1.81302 0.01592 0.00739 0.00000 0.00755 1.82057 A30 1.98288 0.01566 -0.00297 0.00000 -0.00137 1.98151 A31 1.50236 0.08270 0.11348 0.00000 0.11319 1.61554 A32 2.05197 -0.00152 0.00962 0.00000 -0.01952 2.03246 A33 2.14116 0.00090 0.00141 0.00000 -0.02437 2.11679 A34 1.68593 0.02366 0.07915 0.00000 0.07439 1.76032 A35 1.65704 -0.00263 0.05830 0.00000 0.05648 1.71352 A36 2.08005 -0.01490 -0.00048 0.00000 -0.02657 2.05348 A37 2.13190 -0.00964 -0.00837 0.00000 -0.01828 2.11362 A38 1.99679 0.00512 0.00329 0.00000 -0.00560 1.99119 A39 2.13988 0.00369 -0.00524 0.00000 -0.01479 2.12509 A40 1.96920 -0.01549 0.00543 0.00000 0.00413 1.97333 A41 2.15188 0.00225 -0.00580 0.00000 -0.00522 2.14665 A42 2.16211 0.01326 0.00044 0.00000 0.00099 2.16310 D1 -0.82466 0.00165 -0.01102 0.00000 -0.01198 -0.83664 D2 1.29615 -0.00144 -0.00600 0.00000 -0.00602 1.29014 D3 1.37897 0.01626 -0.02421 0.00000 -0.02513 1.35385 D4 -1.19480 0.00746 0.00370 0.00000 0.00491 -1.18989 D5 0.90719 -0.00078 0.00805 0.00000 0.00949 0.91668 D6 2.89973 -0.01256 0.01449 0.00000 0.01492 2.91465 D7 2.91633 -0.00079 0.04116 0.00000 0.04193 2.95826 D8 -0.22760 0.00707 0.02862 0.00000 0.02953 -0.19807 D9 -1.23437 -0.02137 0.02657 0.00000 0.02947 -1.20491 D10 1.41635 0.02951 0.07742 0.00000 0.07715 1.49349 D11 -2.84971 0.02655 0.02569 0.00000 0.02323 -2.82647 D12 -0.69871 0.01956 0.07479 0.00000 0.07437 -0.62434 D13 -1.74855 -0.02246 -0.05321 0.00000 -0.05391 -1.80246 D14 2.44012 -0.02269 -0.05708 0.00000 -0.05892 2.38120 D15 2.54866 -0.02517 -0.05761 0.00000 -0.05618 2.49248 D16 1.53077 -0.03268 -0.06900 0.00000 -0.06831 1.46246 D17 -3.08737 0.03688 0.07830 0.00000 0.07251 -3.01487 D18 -0.44336 -0.01602 -0.01869 0.00000 -0.01885 -0.46222 D19 -1.25470 0.02058 0.05091 0.00000 0.05157 -1.20312 D20 2.98074 0.01469 0.05211 0.00000 0.04760 3.02834 D21 0.81439 0.01427 0.04891 0.00000 0.04889 0.86328 D22 -3.12801 0.06313 0.05863 0.00000 0.05613 -3.07188 D23 0.19211 0.06767 0.22340 0.00000 0.21681 0.40892 D24 1.61047 -0.03368 -0.11382 0.00000 -0.11062 1.49986 D25 0.43993 -0.00414 -0.11387 0.00000 -0.11294 0.32699 D26 -2.69931 -0.01204 -0.10131 0.00000 -0.10040 -2.79971 D27 -2.52222 0.00195 0.05166 0.00000 0.04931 -2.47291 Item Value Threshold Converged? Maximum Force 0.082701 0.000450 NO RMS Force 0.022245 0.000300 NO Maximum Displacement 0.208093 0.001800 NO RMS Displacement 0.055349 0.001200 NO Predicted change in Energy=-4.310053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.790342 2.041765 -0.114170 2 1 0 -1.646912 2.642451 -1.020257 3 6 0 -3.207261 1.481733 -0.078370 4 1 0 -3.967798 2.241484 -0.289790 5 1 0 -3.298413 0.671501 -0.802003 6 6 0 -1.406222 2.842025 1.159101 7 1 0 -0.321295 2.966607 1.091599 8 1 0 -1.888339 3.812895 1.247795 9 6 0 -3.416098 0.968509 1.326612 10 1 0 -3.744456 1.881372 1.855451 11 1 0 -4.233436 0.277647 1.448838 12 6 0 -1.696829 2.025565 2.442065 13 1 0 -2.614015 2.375977 2.944069 14 1 0 -0.908638 2.083477 3.163283 15 6 0 -2.040636 0.528320 1.989437 16 1 0 -2.105239 0.031035 2.957027 17 6 0 -0.798880 0.267633 1.140160 18 1 0 0.119178 -0.093913 1.587425 19 6 0 -0.808141 0.892429 -0.054110 20 1 0 -0.193118 0.601121 -0.890829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096535 0.000000 3 C 1.524000 2.160812 0.000000 4 H 2.193637 2.465942 1.095599 0.000000 5 H 2.150585 2.580647 1.090151 1.781933 0.000000 6 C 1.552154 2.201673 2.573999 3.003598 3.483890 7 H 2.113602 2.514413 3.449997 3.966235 4.209095 8 H 2.236393 2.563647 2.988743 3.026161 4.007286 9 C 2.422976 3.382292 1.510293 2.130162 2.152456 10 H 2.779154 3.639867 2.046449 2.186692 2.953779 11 H 3.394674 4.287054 2.198914 2.636294 2.468942 12 C 2.557996 3.517202 2.988269 3.559066 3.862970 13 H 3.184802 4.089276 3.207297 3.508370 4.172134 14 H 3.394237 4.284800 4.019214 4.615965 4.840269 15 C 2.603522 3.699030 2.558483 3.441476 3.065068 16 H 3.684352 4.779994 3.540143 4.347071 3.995519 17 C 2.388281 3.320591 2.959587 3.997860 3.191046 18 H 3.332089 4.172142 4.040140 5.067681 4.239712 19 C 1.513043 2.167845 2.470556 3.443679 2.609523 20 H 2.286871 2.509441 3.243551 4.159356 3.107362 6 7 8 9 10 6 C 0.000000 7 H 1.094141 0.000000 8 H 1.087609 1.787800 0.000000 9 C 2.752766 3.691265 3.229674 0.000000 10 H 2.622040 3.671408 2.746852 1.104902 0.000000 11 H 3.827939 4.760564 4.247102 1.077158 1.725215 12 C 1.548243 2.145090 2.158125 2.305968 2.134873 13 H 2.205012 3.006170 2.338522 2.289208 1.645485 14 H 2.199939 2.327394 2.760397 3.302101 3.129399 15 C 2.538733 3.115685 3.370706 1.589025 2.179841 16 H 3.409227 3.908947 4.155838 2.292480 2.706335 17 C 2.645131 2.741334 3.710444 2.715847 3.433980 18 H 3.336171 3.131556 4.405522 3.700668 4.347558 19 C 2.372869 2.419067 3.375042 2.951885 3.639558 20 H 3.270395 3.089009 4.214615 3.929328 4.668308 11 12 13 14 15 11 H 0.000000 12 C 3.236679 0.000000 13 H 3.043226 1.102737 0.000000 14 H 4.153869 1.069932 1.744111 0.000000 15 C 2.272324 1.601505 2.157296 2.253408 0.000000 16 H 2.620052 2.100032 2.399537 2.384726 1.089815 17 C 3.448414 2.364656 3.315709 2.720729 1.526822 18 H 4.370642 2.918986 3.925709 2.877632 2.283327 19 C 3.790707 2.881780 3.801471 3.432247 2.414064 20 H 4.680048 3.924076 4.870042 4.375520 3.422653 16 17 18 19 20 16 H 0.000000 17 C 2.250235 0.000000 18 H 2.615235 1.083324 0.000000 19 C 3.389899 1.347864 2.127776 0.000000 20 H 4.334421 2.145479 2.592749 1.078523 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 -0.824251 0.856689 0.477525 2 1 0 -1.489112 1.575920 0.970534 3 6 0 -1.645729 -0.232909 -0.201096 4 1 0 -2.420173 -0.648132 0.453245 5 1 0 -2.113049 0.168401 -1.100536 6 6 0 0.242182 0.308000 1.462839 7 1 0 0.888693 1.164359 1.676890 8 1 0 -0.160484 -0.096017 2.388865 9 6 0 -0.670461 -1.331672 -0.551182 10 1 0 -0.638946 -1.914795 0.386785 11 1 0 -1.012763 -2.033394 -1.293263 12 6 0 1.120608 -0.775171 0.790410 13 1 0 0.830996 -1.788347 1.115415 14 1 0 2.162029 -0.666201 1.010235 15 6 0 0.792215 -0.753202 -0.776911 16 1 0 1.538329 -1.452979 -1.152841 17 6 0 1.026494 0.734659 -1.027047 18 1 0 2.016804 1.116497 -1.244020 19 6 0 0.045196 1.532133 -0.560327 20 1 0 -0.119835 2.543523 -0.896581 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6782837 2.6420591 2.3491960 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 209.3687535665 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.709D+00 DiagD=T ESCF= 144.114600 Diff= 0.140D+03 RMSDP= 0.213D+00. It= 2 PL= 0.796D-01 DiagD=T ESCF= 25.359854 Diff=-0.119D+03 RMSDP= 0.408D-01. It= 3 PL= 0.276D-01 DiagD=F ESCF= 6.029979 Diff=-0.193D+02 RMSDP= 0.276D-01. It= 4 PL= 0.101D-01 DiagD=F ESCF= -0.225589 Diff=-0.626D+01 RMSDP= 0.379D-02. It= 5 PL= 0.351D-02 DiagD=F ESCF= 1.905212 Diff= 0.213D+01 RMSDP= 0.129D-02. It= 6 PL= 0.173D-02 DiagD=F ESCF= 1.888316 Diff=-0.169D-01 RMSDP= 0.108D-02. It= 7 PL= 0.344D-03 DiagD=F ESCF= 1.880022 Diff=-0.829D-02 RMSDP= 0.122D-03. It= 8 PL= 0.117D-03 DiagD=F ESCF= 1.883699 Diff= 0.368D-02 RMSDP= 0.400D-04. It= 9 PL= 0.694D-04 DiagD=F ESCF= 1.883684 Diff=-0.154D-04 RMSDP= 0.368D-04. It= 10 PL= 0.156D-04 DiagD=F ESCF= 1.883675 Diff=-0.884D-05 RMSDP= 0.361D-05. It= 11 PL= 0.530D-05 DiagD=F ESCF= 1.883679 Diff= 0.462D-05 RMSDP= 0.155D-05. It= 12 PL= 0.262D-05 DiagD=F ESCF= 1.883679 Diff=-0.223D-07 RMSDP= 0.816D-06. It= 13 PL= 0.104D-05 DiagD=F ESCF= 1.883679 Diff=-0.450D-08 RMSDP= 0.895D-07. Energy= 0.069225298709 NIter= 14. Dipole moment= 0.033098 -0.074780 0.205882 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005902096 -0.009343632 0.004358689 2 1 0.002817832 0.009379609 -0.010387987 3 6 0.017290650 -0.003978895 0.017156302 4 1 -0.008630942 0.012661629 -0.006606621 5 1 -0.002157238 -0.013514230 -0.015537113 6 6 -0.012941975 -0.023308475 0.011693626 7 1 0.019004912 0.009992810 0.000627728 8 1 -0.010326889 0.015196044 -0.004640059 9 6 0.028438492 -0.024722575 -0.004338394 10 1 -0.019206357 0.006828416 0.010755517 11 1 -0.010968440 -0.025656142 -0.002284736 12 6 -0.003391625 -0.001948368 -0.027359979 13 1 -0.001438415 0.016214143 0.015025224 14 1 0.026819548 -0.000887802 0.015300230 15 6 0.017099383 0.077809597 -0.005691960 16 1 -0.006797605 -0.025179239 0.000137264 17 6 -0.037785529 -0.001541917 0.002259017 18 1 -0.002123657 -0.021490498 0.002846132 19 6 -0.011883443 -0.003707932 0.003523846 20 1 0.010279202 0.007197457 -0.006836729 ------------------------------------------------------------------- Cartesian Forces: Max 0.077809597 RMS 0.017142737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039622432 RMS 0.012767412 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.6929302E-02 0.1783053E-01 0.3886200 Update second derivatives using D2CorL and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.874 Quartic linear search produced a step of 1.01410. Iteration 1 RMS(Cart)= 0.05521117 RMS(Int)= 0.00520421 Iteration 2 RMS(Cart)= 0.00368275 RMS(Int)= 0.00457689 Iteration 3 RMS(Cart)= 0.00002498 RMS(Int)= 0.00457686 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00457686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07215 0.01409 0.02175 0.00000 0.02175 2.09390 R2 2.87994 -0.00128 0.01580 0.00000 0.01623 2.89617 R3 2.93315 0.00923 0.03071 0.00000 0.03012 2.96326 R4 2.85924 -0.00444 0.00087 0.00000 -0.00021 2.85903 R5 2.07038 0.01605 0.02098 0.00000 0.02098 2.09136 R6 2.06009 0.02054 0.01651 0.00000 0.01651 2.07660 R7 2.85404 0.00540 -0.02093 0.00000 -0.02081 2.83323 R8 2.06763 0.01994 0.01978 0.00000 0.01978 2.08741 R9 2.05528 0.01776 0.01443 0.00000 0.01443 2.06971 R10 2.92575 -0.00195 -0.02007 0.00000 -0.02123 2.90453 R11 2.08796 0.01650 0.02860 0.00000 0.02860 2.11656 R12 2.03553 0.02452 0.00587 0.00000 0.00587 2.04140 R13 3.00282 -0.01490 0.02302 0.00000 0.02336 3.02619 R14 2.08387 0.01319 0.02683 0.00000 0.02683 2.11070 R15 2.02188 0.03002 -0.00006 0.00000 -0.00006 2.02182 R16 3.02641 0.01438 0.01388 0.00000 0.01372 3.04012 R17 2.05945 0.01201 0.01624 0.00000 0.01624 2.07569 R18 2.88528 -0.02506 -0.01515 0.00000 -0.01372 2.87155 R19 2.04719 0.00655 0.01092 0.00000 0.01092 2.05811 R20 2.54709 0.00297 0.00797 0.00000 0.00874 2.55584 R21 2.03811 0.00922 0.00698 0.00000 0.00698 2.04510 A1 1.92019 0.00216 -0.00758 0.00000 -0.00654 1.91365 A2 1.94233 -0.00598 -0.01334 0.00000 -0.01395 1.92838 A3 1.94337 0.00547 0.00429 0.00000 0.00735 1.95072 A4 1.98262 0.01552 0.01364 0.00000 0.01427 1.99689 A5 1.90019 -0.02299 -0.00880 0.00000 -0.01160 1.88859 A6 1.77055 0.00551 0.01358 0.00000 0.01208 1.78263 A7 1.96713 0.00043 -0.00557 0.00000 -0.00509 1.96204 A8 1.91268 -0.00193 0.00628 0.00000 0.00684 1.91952 A9 1.84969 0.00693 0.01549 0.00000 0.01214 1.86182 A10 1.90632 -0.00296 0.00417 0.00000 0.00445 1.91077 A11 1.89566 -0.00293 0.00129 0.00000 0.00241 1.89806 A12 1.93198 0.00074 -0.02233 0.00000 -0.02146 1.91052 A13 1.82708 -0.00107 0.00360 0.00000 0.00390 1.83098 A14 2.00142 -0.01116 -0.00624 0.00000 -0.00541 1.99601 A15 1.94060 0.00531 0.02561 0.00000 0.02403 1.96462 A16 1.92084 0.00095 0.00463 0.00000 0.00428 1.92511 A17 1.87265 0.00348 -0.02776 0.00000 -0.02901 1.84364 A18 1.89649 0.00320 -0.00157 0.00000 0.00010 1.89658 A19 1.77787 0.00368 -0.04227 0.00000 -0.04090 1.73696 A20 2.01355 -0.00216 0.04072 0.00000 0.03934 2.05289 A21 1.94173 -0.00935 -0.00808 0.00000 -0.01201 1.92972 A22 1.82357 0.00535 -0.04041 0.00000 -0.03948 1.78409 A23 1.86133 0.00273 0.00617 0.00000 0.00819 1.86952 A24 2.01729 0.00197 0.02987 0.00000 0.02754 2.04483 A25 1.94527 -0.00084 0.00962 0.00000 0.00939 1.95466 A26 1.97334 -0.00304 0.04569 0.00000 0.04631 2.01965 A27 1.87456 -0.01210 -0.03805 0.00000 -0.03929 1.83527 A28 1.86362 0.00309 -0.02560 0.00000 -0.02633 1.83728 A29 1.82057 0.00789 0.00766 0.00000 0.00748 1.82805 A30 1.98151 0.00610 -0.00139 0.00000 0.00057 1.98208 A31 1.61554 0.03614 0.11478 0.00000 0.11539 1.73093 A32 2.03246 -0.00939 -0.01979 0.00000 -0.04172 1.99074 A33 2.11679 -0.00719 -0.02472 0.00000 -0.04407 2.07271 A34 1.76032 0.01826 0.07544 0.00000 0.07172 1.83204 A35 1.71352 0.00611 0.05727 0.00000 0.05635 1.76987 A36 2.05348 -0.00890 -0.02695 0.00000 -0.04763 2.00585 A37 2.11362 -0.00668 -0.01854 0.00000 -0.02723 2.08639 A38 1.99119 0.00526 -0.00568 0.00000 -0.01356 1.97763 A39 2.12509 0.00133 -0.01500 0.00000 -0.02216 2.10293 A40 1.97333 -0.00745 0.00419 0.00000 0.00278 1.97611 A41 2.14665 -0.00130 -0.00530 0.00000 -0.00466 2.14200 A42 2.16310 0.00884 0.00101 0.00000 0.00161 2.16471 D1 -0.83664 0.00274 -0.01215 0.00000 -0.01271 -0.84935 D2 1.29014 -0.00212 -0.00610 0.00000 -0.00560 1.28454 D3 1.35385 0.00829 -0.02548 0.00000 -0.02571 1.32814 D4 -1.18989 0.00598 0.00498 0.00000 0.00626 -1.18364 D5 0.91668 -0.00001 0.00962 0.00000 0.01112 0.92781 D6 2.91465 -0.00419 0.01513 0.00000 0.01522 2.92988 D7 2.95826 -0.00096 0.04252 0.00000 0.04404 3.00229 D8 -0.19807 0.00616 0.02995 0.00000 0.03083 -0.16723 D9 -1.20491 -0.01011 0.02988 0.00000 0.03282 -1.17209 D10 1.49349 0.01355 0.07823 0.00000 0.07744 1.57094 D11 -2.82647 0.02118 0.02356 0.00000 0.02133 -2.80514 D12 -0.62434 0.01067 0.07542 0.00000 0.07520 -0.54914 D13 -1.80246 -0.01242 -0.05467 0.00000 -0.05561 -1.85806 D14 2.38120 -0.01367 -0.05975 0.00000 -0.06180 2.31941 D15 2.49248 -0.01582 -0.05697 0.00000 -0.05575 2.43673 D16 1.46246 -0.01477 -0.06928 0.00000 -0.06788 1.39457 D17 -3.01487 0.02318 0.07353 0.00000 0.06387 -2.95100 D18 -0.46222 -0.01618 -0.01912 0.00000 -0.01909 -0.48131 D19 -1.20312 0.00746 0.05230 0.00000 0.05284 -1.15029 D20 3.02834 0.00571 0.04827 0.00000 0.04370 3.07204 D21 0.86328 0.00484 0.04958 0.00000 0.04929 0.91257 D22 -3.07188 0.03962 0.05692 0.00000 0.05216 -3.01972 D23 0.40892 0.03946 0.21986 0.00000 0.20955 0.61847 D24 1.49986 -0.00570 -0.11218 0.00000 -0.10797 1.39188 D25 0.32699 -0.00321 -0.11453 0.00000 -0.11439 0.21260 D26 -2.79971 -0.01031 -0.10182 0.00000 -0.10093 -2.90064 D27 -2.47291 -0.00165 0.05000 0.00000 0.04573 -2.42718 Item Value Threshold Converged? Maximum Force 0.039622 0.000450 NO RMS Force 0.012767 0.000300 NO Maximum Displacement 0.198302 0.001800 NO RMS Displacement 0.056382 0.001200 NO Predicted change in Energy=-1.657254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.788354 2.039545 -0.107059 2 1 0 -1.645187 2.650641 -1.020199 3 6 0 -3.211233 1.470521 -0.085757 4 1 0 -3.977592 2.242564 -0.289296 5 1 0 -3.302673 0.660260 -0.822421 6 6 0 -1.400087 2.862083 1.170278 7 1 0 -0.306686 3.001049 1.097295 8 1 0 -1.901769 3.832174 1.252733 9 6 0 -3.434323 0.921258 1.291336 10 1 0 -3.849393 1.834266 1.789950 11 1 0 -4.233393 0.206137 1.421940 12 6 0 -1.631833 2.076310 2.470759 13 1 0 -2.523097 2.448904 3.031438 14 1 0 -0.826928 2.096857 3.175313 15 6 0 -2.035995 0.592296 1.999085 16 1 0 -2.129522 0.014752 2.928706 17 6 0 -0.846740 0.218860 1.130016 18 1 0 0.076641 -0.117709 1.599306 19 6 0 -0.815504 0.882370 -0.048121 20 1 0 -0.183219 0.606496 -0.881971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108042 0.000000 3 C 1.532588 2.172179 0.000000 4 H 2.206171 2.478076 1.106699 0.000000 5 H 2.169639 2.597689 1.098890 1.800951 0.000000 6 C 1.568091 2.214265 2.606591 3.026168 3.526855 7 H 2.137826 2.529457 3.489774 3.996684 4.259171 8 H 2.252869 2.574504 3.013911 3.035417 4.041020 9 C 2.432137 3.396316 1.499281 2.130584 2.133875 10 H 2.808677 3.663595 2.014407 2.122830 2.915764 11 H 3.417226 4.317226 2.217347 2.672227 2.471766 12 C 2.582827 3.537911 3.065494 3.626035 3.954989 13 H 3.249244 4.150564 3.338812 3.631171 4.319632 14 H 3.420759 4.310283 4.088005 4.685236 4.916809 15 C 2.567431 3.674995 2.549320 3.424890 3.093540 16 H 3.664977 4.772457 3.518004 4.328284 3.982954 17 C 2.394136 3.342828 2.938637 3.988992 3.168352 18 H 3.323196 4.182135 4.021446 5.057124 4.229629 19 C 1.512933 2.181763 2.467156 3.450665 2.614361 20 H 2.287046 2.516940 3.247979 4.174356 3.120486 6 7 8 9 10 6 C 0.000000 7 H 1.104610 0.000000 8 H 1.095245 1.805331 0.000000 9 C 2.814174 3.761023 3.289931 0.000000 10 H 2.727545 3.793669 2.841387 1.120037 0.000000 11 H 3.891658 4.830729 4.314307 1.080262 1.712802 12 C 1.537009 2.120745 2.153953 2.444208 2.332307 13 H 2.212642 2.993033 2.337365 2.488371 1.917846 14 H 2.221316 2.325160 2.804090 3.424897 3.335188 15 C 2.498646 3.099327 3.327442 1.601389 2.207858 16 H 3.425119 3.949021 4.175341 2.281500 2.750519 17 C 2.700822 2.834308 3.766189 2.686070 3.472891 18 H 3.353199 3.182075 4.431229 3.674393 4.388655 19 C 2.396976 2.461640 3.401990 2.941746 3.672750 20 H 3.283316 3.109119 4.232656 3.923267 4.699726 11 12 13 14 15 11 H 0.000000 12 C 3.371302 0.000000 13 H 3.247399 1.116933 0.000000 14 H 4.272370 1.069903 1.738283 0.000000 15 C 2.304511 1.608763 2.179453 2.260323 0.000000 16 H 2.594849 2.169662 2.467905 2.468346 1.098408 17 C 3.399234 2.421586 3.376192 2.776779 1.519560 18 H 4.325821 2.914109 3.923919 2.864356 2.264324 19 C 3.781578 2.904590 3.854035 3.444654 2.400999 20 H 4.676773 3.936958 4.917751 4.370022 3.425415 16 17 18 19 20 16 H 0.000000 17 C 2.218665 0.000000 18 H 2.579149 1.089102 0.000000 19 C 3.367627 1.352490 2.123699 0.000000 20 H 4.319667 2.153745 2.597833 1.082219 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 -0.751646 0.864481 0.557953 2 1 0 -1.356113 1.597958 1.127503 3 6 0 -1.667848 -0.218659 -0.021883 4 1 0 -2.363699 -0.631431 0.733229 5 1 0 -2.242152 0.187728 -0.866030 6 6 0 0.421637 0.315876 1.441895 7 1 0 1.095719 1.178867 1.586886 8 1 0 0.107194 -0.087609 2.410340 9 6 0 -0.775991 -1.321013 -0.508966 10 1 0 -0.721919 -1.940767 0.422412 11 1 0 -1.186836 -2.018539 -1.224250 12 6 0 1.260438 -0.747310 0.714953 13 1 0 1.062575 -1.774969 1.105219 14 1 0 2.321342 -0.622540 0.775005 15 6 0 0.699471 -0.766983 -0.792710 16 1 0 1.348106 -1.473889 -1.327552 17 6 0 0.869001 0.688397 -1.195439 18 1 0 1.849525 1.050033 -1.501928 19 6 0 -0.008868 1.517886 -0.586734 20 1 0 -0.190903 2.539101 -0.895247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6532555 2.5630325 2.3446022 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.0082137237 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.691D+00 DiagD=T ESCF= 9.927935 Diff= 0.559D+01 RMSDP= 0.213D+00. It= 2 PL= 0.525D-01 DiagD=T ESCF= 2.037420 Diff=-0.789D+01 RMSDP= 0.597D-02. It= 3 PL= 0.153D-01 DiagD=F ESCF= 1.457490 Diff=-0.580D+00 RMSDP= 0.301D-02. It= 4 PL= 0.223D-02 DiagD=F ESCF= 1.357019 Diff=-0.100D+00 RMSDP= 0.424D-03. It= 5 PL= 0.956D-03 DiagD=F ESCF= 1.383352 Diff= 0.263D-01 RMSDP= 0.217D-03. It= 6 PL= 0.432D-03 DiagD=F ESCF= 1.382837 Diff=-0.515D-03 RMSDP= 0.205D-03. It= 7 PL= 0.716D-04 DiagD=F ESCF= 1.382512 Diff=-0.325D-03 RMSDP= 0.229D-04. It= 8 PL= 0.425D-04 DiagD=F ESCF= 1.382637 Diff= 0.125D-03 RMSDP= 0.130D-04. 3-point extrapolation. It= 9 PL= 0.263D-04 DiagD=F ESCF= 1.382636 Diff=-0.174D-05 RMSDP= 0.184D-04. It= 10 PL= 0.135D-03 DiagD=F ESCF= 1.382631 Diff=-0.511D-05 RMSDP= 0.262D-04. It= 11 PL= 0.540D-04 DiagD=F ESCF= 1.382638 Diff= 0.772D-05 RMSDP= 0.150D-04. It= 12 PL= 0.325D-04 DiagD=F ESCF= 1.382636 Diff=-0.231D-05 RMSDP= 0.213D-04. It= 13 PL= 0.159D-05 DiagD=F ESCF= 1.382633 Diff=-0.290D-05 RMSDP= 0.644D-06. It= 14 PL= 0.887D-06 DiagD=F ESCF= 1.382635 Diff= 0.177D-05 RMSDP= 0.351D-06. 3-point extrapolation. It= 15 PL= 0.485D-06 DiagD=F ESCF= 1.382635 Diff=-0.135D-08 RMSDP= 0.396D-06. It= 16 PL= 0.466D-05 DiagD=F ESCF= 1.382635 Diff=-0.310D-07 RMSDP= 0.158D-05. It= 17 PL= 0.220D-05 DiagD=F ESCF= 1.382635 Diff= 0.417D-07 RMSDP= 0.854D-06. It= 18 PL= 0.118D-05 DiagD=F ESCF= 1.382635 Diff=-0.791D-08 RMSDP= 0.987D-06. It= 19 PL= 0.153D-06 DiagD=F ESCF= 1.382635 Diff=-0.694D-08 RMSDP= 0.288D-07. Energy= 0.050811888479 NIter= 20. Dipole moment= 0.054844 -0.053507 0.221601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004650525 -0.003854296 0.005564831 2 1 0.001980104 0.004641124 -0.003416162 3 6 0.017799023 -0.002348408 0.005616810 4 1 -0.003019737 0.007216970 -0.006132730 5 1 -0.000510235 -0.007079909 -0.013797929 6 6 -0.005380530 -0.020136541 0.004641417 7 1 0.011495243 0.009641011 -0.002745501 8 1 -0.007741263 0.009819730 -0.006192199 9 6 0.039778244 0.007712774 0.024660430 10 1 -0.005273804 0.001760747 0.016233107 11 1 -0.004469603 -0.026471113 -0.004156195 12 6 -0.038511995 -0.022921093 -0.035809594 13 1 -0.000351663 0.007643172 0.002041416 14 1 0.027795734 -0.002204862 0.011394917 15 6 0.001576648 0.049482416 -0.001512181 16 1 -0.005477606 -0.013611379 -0.000863741 17 6 -0.025004338 0.024040345 0.004509663 18 1 -0.004775394 -0.023951575 0.000195617 19 6 -0.012424841 -0.005980940 0.004414581 20 1 0.007865488 0.006601826 -0.004646557 ------------------------------------------------------------------- Cartesian Forces: Max 0.049482416 RMS 0.015302803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040664541 RMS 0.010085761 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4716487E-02 0.1165281E-01 0.4047511 Update second derivatives using D2CorL and points 3 4 RFO step: Lambda= 1.05247127D-02. Quartic linear search produced a step of 0.30424. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.669 Iteration 1 RMS(Cart)= 0.09433820 RMS(Int)= 0.03450643 Iteration 2 RMS(Cart)= 0.03418710 RMS(Int)= 0.00466792 Iteration 3 RMS(Cart)= 0.00228130 RMS(Int)= 0.00385525 Iteration 4 RMS(Cart)= 0.00000412 RMS(Int)= 0.00385524 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00385524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09390 0.00563 0.00662 0.00558 0.01220 2.10609 R2 2.89617 -0.01188 0.00494 -0.01554 -0.01109 2.88508 R3 2.96326 -0.01090 0.00916 -0.03029 -0.02257 2.94069 R4 2.85903 -0.00790 -0.00006 -0.02419 -0.02485 2.83418 R5 2.09136 0.00825 0.00638 0.01193 0.01831 2.10967 R6 2.07660 0.01451 0.00502 0.02459 0.02962 2.10622 R7 2.83323 0.01721 -0.00633 0.05242 0.04489 2.87812 R8 2.08741 0.01277 0.00602 0.01982 0.02584 2.11325 R9 2.06971 0.01178 0.00439 0.01657 0.02096 2.09067 R10 2.90453 -0.00024 -0.00646 -0.01003 -0.01788 2.88665 R11 2.11656 0.01062 0.00870 0.01483 0.02353 2.14009 R12 2.04140 0.02033 0.00178 0.03466 0.03644 2.07784 R13 3.02619 -0.04066 0.00711 -0.10092 -0.09372 2.93247 R14 2.11070 0.00386 0.00816 0.00250 0.01066 2.12136 R15 2.02182 0.02837 -0.00002 0.05014 0.05012 2.07195 R16 3.04012 -0.01900 0.00417 -0.08553 -0.08081 2.95932 R17 2.07569 0.00689 0.00494 0.01098 0.01592 2.09161 R18 2.87155 -0.02057 -0.00418 -0.04339 -0.04522 2.82633 R19 2.05811 0.00344 0.00332 0.00789 0.01121 2.06932 R20 2.55584 0.00009 0.00266 -0.00496 0.00016 2.55600 R21 2.04510 0.00649 0.00212 0.01134 0.01346 2.05856 A1 1.91365 0.00535 -0.00199 0.01699 0.01448 1.92813 A2 1.92838 -0.00262 -0.00424 -0.00422 -0.00806 1.92032 A3 1.95072 0.00703 0.00224 0.01721 0.02019 1.97091 A4 1.99689 -0.00156 0.00434 -0.02738 -0.02293 1.97395 A5 1.88859 -0.01746 -0.00353 -0.03063 -0.03533 1.85326 A6 1.78263 0.00926 0.00367 0.02831 0.03210 1.81473 A7 1.96204 -0.00376 -0.00155 -0.01912 -0.02046 1.94157 A8 1.91952 -0.00265 0.00208 -0.01733 -0.01568 1.90384 A9 1.86182 0.00094 0.00369 0.01877 0.02115 1.88297 A10 1.91077 -0.00191 0.00136 -0.02487 -0.02415 1.88662 A11 1.89806 0.00135 0.00073 0.02226 0.02397 1.92203 A12 1.91052 0.00650 -0.00653 0.02327 0.01653 1.92705 A13 1.83098 0.00023 0.00119 0.01697 0.01813 1.84912 A14 1.99601 -0.01107 -0.00165 -0.04159 -0.04289 1.95312 A15 1.96462 -0.00153 0.00731 -0.00418 0.00101 1.96564 A16 1.92511 0.00115 0.00130 -0.01281 -0.01150 1.91361 A17 1.84364 0.00648 -0.00883 0.03652 0.02760 1.87123 A18 1.89658 0.00593 0.00003 0.01092 0.01154 1.90812 A19 1.73696 0.01544 -0.01244 0.11517 0.10325 1.84021 A20 2.05289 -0.00835 0.01197 -0.05747 -0.04889 2.00400 A21 1.92972 -0.00067 -0.00365 -0.00576 -0.01294 1.91678 A22 1.78409 0.01020 -0.01201 0.05479 0.04230 1.82639 A23 1.86952 -0.00387 0.00249 0.01507 0.01674 1.88626 A24 2.04483 -0.00675 0.00838 -0.06906 -0.06593 1.97890 A25 1.95466 -0.00165 0.00286 0.00830 0.01016 1.96482 A26 2.01965 -0.00961 0.01409 -0.04639 -0.03231 1.98734 A27 1.83527 0.00469 -0.01195 0.02654 0.01424 1.84951 A28 1.83728 0.00734 -0.00801 0.02257 0.01463 1.85192 A29 1.82805 0.00162 0.00228 0.04239 0.04379 1.87185 A30 1.98208 -0.00164 0.00017 -0.04562 -0.04555 1.93653 A31 1.73093 0.00314 0.03511 0.03395 0.07029 1.80122 A32 1.99074 -0.00822 -0.01269 -0.02957 -0.05325 1.93749 A33 2.07271 -0.00616 -0.01341 -0.03616 -0.05350 2.01921 A34 1.83204 0.01222 0.02182 0.07751 0.09683 1.92887 A35 1.76987 0.00861 0.01715 0.01706 0.03422 1.80409 A36 2.00585 -0.00169 -0.01449 -0.01978 -0.04583 1.96002 A37 2.08639 -0.00312 -0.00828 0.04155 0.01375 2.10014 A38 1.97763 0.00642 -0.00412 0.03811 0.02614 2.00377 A39 2.10293 0.00005 -0.00674 0.08229 0.05727 2.16020 A40 1.97611 -0.00232 0.00085 -0.01784 -0.01479 1.96132 A41 2.14200 -0.00338 -0.00142 -0.00969 -0.01620 2.12579 A42 2.16471 0.00587 0.00049 0.03105 0.02633 2.19104 D1 -0.84935 0.00405 -0.00387 0.01720 0.01262 -0.83674 D2 1.28454 -0.00290 -0.00170 -0.04035 -0.04171 1.24283 D3 1.32814 0.00367 -0.00782 0.00466 -0.00373 1.32441 D4 -1.18364 0.00534 0.00190 0.05852 0.06049 -1.12315 D5 0.92781 0.00048 0.00338 0.03006 0.03388 0.96168 D6 2.92988 0.00149 0.00463 0.06007 0.06474 2.99462 D7 3.00229 -0.00104 0.01340 0.01180 0.02553 3.02782 D8 -0.16723 0.00592 0.00938 0.14712 0.15544 -0.01179 D9 -1.17209 -0.00158 0.00998 0.02335 0.03225 -1.13984 D10 1.57094 0.00073 0.02356 0.11685 0.14125 1.71218 D11 -2.80514 0.01927 0.00649 0.23164 0.23473 -2.57041 D12 -0.54914 0.00393 0.02288 0.11634 0.13927 -0.40986 D13 -1.85806 -0.00632 -0.01692 -0.10231 -0.11972 -1.97779 D14 2.31941 -0.00760 -0.01880 -0.10423 -0.12289 2.19652 D15 2.43673 -0.00960 -0.01696 -0.14157 -0.15851 2.27822 D16 1.39457 -0.00200 -0.02065 -0.05181 -0.07116 1.32341 D17 -2.95100 0.01089 0.01943 0.04533 0.05781 -2.89319 D18 -0.48131 -0.01765 -0.00581 -0.18973 -0.19431 -0.67562 D19 -1.15029 -0.00250 0.01607 0.00974 0.02598 -1.12431 D20 3.07204 0.00123 0.01330 0.00337 0.01425 3.08630 D21 0.91257 -0.00155 0.01500 0.04987 0.06557 0.97814 D22 -3.01972 0.02216 0.01587 0.42426 0.43702 -2.58271 D23 0.61847 0.01537 0.06375 0.08131 0.14132 0.75978 D24 1.39188 0.01525 -0.03285 0.38636 0.35359 1.74547 D25 0.21260 -0.00086 -0.03480 -0.02856 -0.06151 0.15110 D26 -2.90064 -0.00776 -0.03071 -0.16516 -0.19639 -3.09703 D27 -2.42718 -0.00674 0.01391 -0.36213 -0.35461 -2.78178 Item Value Threshold Converged? Maximum Force 0.040665 0.000450 NO RMS Force 0.010086 0.000300 NO Maximum Displacement 0.585699 0.001800 NO RMS Displacement 0.118959 0.001200 NO Predicted change in Energy=-4.248020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.763884 2.055809 -0.107848 2 1 0 -1.616234 2.664651 -1.029593 3 6 0 -3.179608 1.485907 -0.065386 4 1 0 -3.939525 2.273620 -0.285291 5 1 0 -3.274540 0.688056 -0.837831 6 6 0 -1.407152 2.898906 1.150535 7 1 0 -0.314168 3.121766 1.071319 8 1 0 -1.977984 3.845850 1.188330 9 6 0 -3.410137 0.909068 1.325207 10 1 0 -3.973229 1.710083 1.894270 11 1 0 -4.069799 0.029944 1.356705 12 6 0 -1.618296 2.128983 2.452855 13 1 0 -2.448969 2.555596 3.075882 14 1 0 -0.734405 2.102931 3.101092 15 6 0 -2.048089 0.682691 2.033474 16 1 0 -2.167109 0.039195 2.926126 17 6 0 -0.926771 0.230344 1.153170 18 1 0 -0.145237 -0.427647 1.547321 19 6 0 -0.837109 0.879201 -0.030217 20 1 0 -0.114644 0.664681 -0.816789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.114497 0.000000 3 C 1.526718 2.182492 0.000000 4 H 2.193705 2.470744 1.116389 0.000000 5 H 2.164649 2.587215 1.114562 1.805967 0.000000 6 C 1.556149 2.202623 2.572282 2.977499 3.511210 7 H 2.151366 2.513596 3.489826 3.962696 4.281542 8 H 2.220397 2.538755 2.930023 2.913951 3.969641 9 C 2.465524 3.441692 1.523034 2.176226 2.178524 10 H 3.001534 3.874997 2.126109 2.251488 2.999513 11 H 3.400925 4.319268 2.221398 2.783380 2.425188 12 C 2.565882 3.523406 3.031960 3.592558 3.955759 13 H 3.294733 4.190497 3.397886 3.687649 4.414343 14 H 3.370363 4.260952 4.048002 4.665782 4.895842 15 C 2.559587 3.673833 2.516089 3.388991 3.122276 16 H 3.665286 4.779561 3.473798 4.295034 3.976783 17 C 2.371339 3.341507 2.852471 3.914184 3.112170 18 H 3.395167 4.285630 3.933182 5.005191 4.089778 19 C 1.499782 2.189434 2.420048 3.410932 2.574850 20 H 2.271085 2.509968 3.260832 4.183407 3.160053 6 7 8 9 10 6 C 0.000000 7 H 1.118282 0.000000 8 H 1.106336 1.818317 0.000000 9 C 2.828766 3.813858 3.270242 0.000000 10 H 2.924242 4.007346 3.006801 1.132488 0.000000 11 H 3.919584 4.872943 4.354902 1.099548 1.766682 12 C 1.527548 2.143598 2.162413 2.443456 2.456258 13 H 2.215898 2.982649 2.334401 2.588390 2.105817 14 H 2.211524 2.309676 2.871047 3.426166 3.478610 15 C 2.470221 3.143455 3.274867 1.551794 2.186567 16 H 3.450827 4.046720 4.188833 2.205616 2.668082 17 C 2.711457 2.956739 3.765391 2.580188 3.466952 18 H 3.579920 3.585171 4.663755 3.534927 4.398156 19 C 2.407973 2.552635 3.404036 2.908357 3.772169 20 H 3.245413 3.105162 4.196710 3.938038 4.830257 11 12 13 14 15 11 H 0.000000 12 C 3.408427 0.000000 13 H 3.458551 1.122577 0.000000 14 H 4.297093 1.096427 1.773491 0.000000 15 C 2.229665 1.566002 2.180618 2.209673 0.000000 16 H 2.466455 2.211876 2.536562 2.518384 1.106834 17 C 3.155980 2.402545 3.379454 2.708872 1.495629 18 H 3.955744 3.086463 4.067360 3.027400 2.256112 19 C 3.618712 2.887535 3.880238 3.363504 2.400814 20 H 4.557436 3.885322 4.917064 4.219296 3.444203 16 17 18 19 20 16 H 0.000000 17 C 2.172176 0.000000 18 H 2.491387 1.095035 0.000000 19 C 3.348802 1.352575 2.162213 0.000000 20 H 4.314309 2.174612 2.604445 1.089344 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 1.029041 -0.598393 0.482002 2 1 0 1.878503 -1.115575 0.985033 3 6 0 1.423476 0.825204 0.096438 4 1 0 1.911898 1.354685 0.949327 5 1 0 2.149622 0.786017 -0.748207 6 6 0 -0.239248 -0.658053 1.381714 7 1 0 -0.509292 -1.740363 1.460681 8 1 0 -0.048776 -0.247673 2.391312 9 6 0 0.159256 1.563338 -0.323729 10 1 0 -0.161116 2.155091 0.587161 11 1 0 0.305401 2.319080 -1.108904 12 6 0 -1.434708 0.061984 0.760564 13 1 0 -1.735487 0.975852 1.338970 14 1 0 -2.335099 -0.558830 0.682855 15 6 0 -0.961644 0.541958 -0.653013 16 1 0 -1.794403 1.028124 -1.196369 17 6 0 -0.513150 -0.721916 -1.315117 18 1 0 -1.167616 -1.235481 -2.027177 19 6 0 0.604088 -1.273005 -0.788298 20 1 0 1.103696 -2.167625 -1.158049 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6564723 2.5722339 2.4087858 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.4415304512 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.809D+00 DiagD=T ESCF= 162.445659 Diff= 0.158D+03 RMSDP= 0.213D+00. It= 2 PL= 0.165D+00 DiagD=T ESCF= 28.471540 Diff=-0.134D+03 RMSDP= 0.462D-01. It= 3 PL= 0.533D-01 DiagD=T ESCF= 4.947500 Diff=-0.235D+02 RMSDP= 0.264D-01. It= 4 PL= 0.114D-01 DiagD=F ESCF= -1.264524 Diff=-0.621D+01 RMSDP= 0.423D-02. It= 5 PL= 0.668D-02 DiagD=F ESCF= 0.375889 Diff= 0.164D+01 RMSDP= 0.185D-02. It= 6 PL= 0.375D-02 DiagD=F ESCF= 0.339045 Diff=-0.368D-01 RMSDP= 0.200D-02. It= 7 PL= 0.494D-03 DiagD=F ESCF= 0.310655 Diff=-0.284D-01 RMSDP= 0.117D-03. It= 8 PL= 0.160D-03 DiagD=F ESCF= 0.325236 Diff= 0.146D-01 RMSDP= 0.530D-04. It= 9 PL= 0.802D-04 DiagD=F ESCF= 0.325206 Diff=-0.306D-04 RMSDP= 0.517D-04. It= 10 PL= 0.188D-04 DiagD=F ESCF= 0.325186 Diff=-0.197D-04 RMSDP= 0.432D-05. It= 11 PL= 0.927D-05 DiagD=F ESCF= 0.325195 Diff= 0.904D-05 RMSDP= 0.216D-05. It= 12 PL= 0.520D-05 DiagD=F ESCF= 0.325195 Diff=-0.479D-07 RMSDP= 0.264D-05. It= 13 PL= 0.502D-06 DiagD=F ESCF= 0.325195 Diff=-0.464D-07 RMSDP= 0.123D-06. It= 14 PL= 0.276D-06 DiagD=F ESCF= 0.325195 Diff= 0.254D-07 RMSDP= 0.543D-07. Energy= 0.011950923887 NIter= 15. Dipole moment= -0.057046 0.006311 0.135906 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001623694 0.002772716 0.002175179 2 1 0.001011850 0.001195100 -0.000989422 3 6 -0.000096690 0.000118624 0.008886088 4 1 -0.000008761 0.001403869 -0.000620263 5 1 -0.000985126 -0.001639581 -0.003120046 6 6 0.000139128 -0.004397246 0.000341438 7 1 0.001552130 0.005887627 -0.001365363 8 1 -0.003758842 0.004538373 -0.003859847 9 6 0.011313775 0.011139350 0.004851803 10 1 0.001281135 -0.004840821 0.002709535 11 1 0.000516988 -0.011736691 -0.005151211 12 6 -0.021945224 -0.013193853 -0.011209434 13 1 0.001882209 0.003824767 -0.002414305 14 1 0.012801040 -0.000136521 0.002790322 15 6 -0.000957816 0.020661281 0.006661315 16 1 -0.001682817 -0.004361562 0.003418044 17 6 -0.002278745 -0.000147483 -0.011868064 18 1 -0.007140479 -0.007872465 -0.002072761 19 6 0.006088549 -0.004420144 0.012348492 20 1 0.000644003 0.001204660 -0.001511501 ------------------------------------------------------------------- Cartesian Forces: Max 0.021945224 RMS 0.006649723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012956882 RMS 0.004561597 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7478621E-02 0.4058456E-01 0.1842725 Update second derivatives using D2CorL and points 4 5 Trust test= 9.15D-01 RLast= 9.13D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 2.39757118D-03. Quartic linear search produced a step of 0.65247. Iteration 1 RMS(Cart)= 0.13169172 RMS(Int)= 0.04200993 Iteration 2 RMS(Cart)= 0.05325846 RMS(Int)= 0.00580354 Iteration 3 RMS(Cart)= 0.00336203 RMS(Int)= 0.00486297 Iteration 4 RMS(Cart)= 0.00001681 RMS(Int)= 0.00486294 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00486294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10609 0.00161 0.00796 -0.00321 0.00475 2.11084 R2 2.88508 -0.00108 -0.00724 0.01836 0.01325 2.89833 R3 2.94069 -0.00671 -0.01473 -0.04287 -0.05898 2.88172 R4 2.83418 0.00556 -0.01621 0.04094 0.02753 2.86171 R5 2.10967 0.00112 0.01195 -0.00847 0.00348 2.11315 R6 2.10622 0.00342 0.01932 -0.00590 0.01343 2.11965 R7 2.87812 -0.00207 0.02929 -0.02520 0.00645 2.88457 R8 2.11325 0.00279 0.01686 -0.00730 0.00955 2.12280 R9 2.09067 0.00569 0.01368 0.00490 0.01857 2.10925 R10 2.88665 0.00201 -0.01167 0.00325 -0.01173 2.87492 R11 2.14009 -0.00270 0.01535 -0.02528 -0.00993 2.13016 R12 2.07784 0.00893 0.02378 0.00781 0.03159 2.10944 R13 2.93247 -0.01296 -0.06115 -0.01502 -0.07679 2.85567 R14 2.12136 -0.00128 0.00696 -0.01243 -0.00548 2.11589 R15 2.07195 0.01197 0.03270 0.01061 0.04331 2.11526 R16 2.95932 -0.00654 -0.05272 0.00288 -0.05066 2.90865 R17 2.09161 0.00547 0.01039 0.01080 0.02119 2.11280 R18 2.82633 0.00119 -0.02951 0.03493 0.00354 2.82987 R19 2.06932 -0.00111 0.00732 -0.01006 -0.00274 2.06657 R20 2.55600 -0.00663 0.00010 -0.01634 -0.01544 2.54056 R21 2.05856 0.00128 0.00879 -0.00402 0.00476 2.06332 A1 1.92813 0.00248 0.00944 -0.00461 0.00761 1.93574 A2 1.92032 -0.00192 -0.00526 -0.00695 -0.01508 1.90524 A3 1.97091 0.00302 0.01317 0.00081 0.01493 1.98583 A4 1.97395 -0.00389 -0.01496 -0.05446 -0.07234 1.90162 A5 1.85326 -0.00803 -0.02305 0.04887 0.02245 1.87571 A6 1.81473 0.00844 0.02095 0.01836 0.04190 1.85663 A7 1.94157 -0.00092 -0.01335 0.00225 -0.00913 1.93244 A8 1.90384 -0.00018 -0.01023 0.00345 -0.00734 1.89650 A9 1.88297 0.00138 0.01380 0.02693 0.03540 1.91838 A10 1.88662 -0.00154 -0.01576 -0.00651 -0.02310 1.86352 A11 1.92203 0.00145 0.01564 -0.00608 0.01275 1.93478 A12 1.92705 -0.00020 0.01079 -0.02040 -0.00993 1.91713 A13 1.84912 0.00120 0.01183 0.02328 0.03699 1.88610 A14 1.95312 -0.00531 -0.02799 -0.01787 -0.04713 1.90598 A15 1.96564 -0.00391 0.00066 -0.05068 -0.05462 1.91102 A16 1.91361 0.00036 -0.00751 -0.00717 -0.01555 1.89806 A17 1.87123 0.00324 0.01801 0.03578 0.05715 1.92838 A18 1.90812 0.00472 0.00753 0.01957 0.02540 1.93352 A19 1.84021 0.00499 0.06736 0.02658 0.09663 1.93684 A20 2.00400 -0.00781 -0.03190 -0.04899 -0.08240 1.92160 A21 1.91678 0.00193 -0.00844 0.01405 -0.00769 1.90909 A22 1.82639 0.00625 0.02760 0.03293 0.06018 1.88657 A23 1.88626 -0.00254 0.01092 -0.00638 0.00184 1.88810 A24 1.97890 -0.00184 -0.04302 -0.01198 -0.05760 1.92130 A25 1.96482 -0.00399 0.00663 -0.04729 -0.04258 1.92224 A26 1.98734 -0.00668 -0.02108 -0.03745 -0.05768 1.92966 A27 1.84951 0.00511 0.00929 0.06646 0.07192 1.92142 A28 1.85192 0.00476 0.00955 0.01327 0.02198 1.87389 A29 1.87185 0.00091 0.02857 0.00178 0.03056 1.90241 A30 1.93653 0.00014 -0.02972 0.00419 -0.02308 1.91345 A31 1.80122 -0.00303 0.04586 -0.00416 0.04610 1.84732 A32 1.93749 -0.00090 -0.03474 0.01531 -0.02503 1.91245 A33 2.01921 -0.00654 -0.03491 -0.07133 -0.11994 1.89927 A34 1.92887 0.00368 0.06318 -0.03351 0.02758 1.95645 A35 1.80409 0.00865 0.02233 0.07068 0.08946 1.89355 A36 1.96002 -0.00073 -0.02990 0.02364 -0.00885 1.95117 A37 2.10014 -0.00239 0.00897 -0.01562 -0.01438 2.08576 A38 2.00377 0.00089 0.01705 -0.01373 -0.01213 1.99164 A39 2.16020 0.00091 0.03737 0.00762 0.03854 2.19874 A40 1.96132 0.00149 -0.00965 0.04083 0.01333 1.97466 A41 2.12579 -0.00205 -0.01057 -0.00412 -0.02858 2.09721 A42 2.19104 0.00094 0.01718 0.00045 0.00323 2.19427 D1 -0.83674 0.00116 0.00823 -0.08023 -0.07329 -0.91003 D2 1.24283 -0.00142 -0.02722 -0.08470 -0.11149 1.13134 D3 1.32441 -0.00233 -0.00243 -0.13291 -0.13687 1.18754 D4 -1.12315 0.00245 0.03947 0.06767 0.10787 -1.01528 D5 0.96168 0.00069 0.02210 0.06356 0.08502 1.04670 D6 2.99462 0.00350 0.04224 0.11866 0.15701 -3.13156 D7 3.02782 0.00353 0.01666 0.17605 0.19338 -3.06199 D8 -0.01179 -0.00044 0.10142 -0.19968 -0.09486 -0.10665 D9 -1.13984 0.00302 0.02104 0.20359 0.22808 -0.91176 D10 1.71218 0.00196 0.09216 0.12532 0.22093 1.93312 D11 -2.57041 0.00870 0.15316 0.15700 0.30832 -2.26209 D12 -0.40986 0.00135 0.09087 0.10931 0.20090 -0.20897 D13 -1.97779 -0.00347 -0.07811 -0.07580 -0.15284 -2.13062 D14 2.19652 -0.00173 -0.08018 -0.02926 -0.11208 2.08444 D15 2.27822 -0.00478 -0.10342 -0.09828 -0.20103 2.07718 D16 1.32341 -0.00284 -0.04643 -0.12115 -0.16603 1.15738 D17 -2.89319 -0.00067 0.03772 -0.15549 -0.11973 -3.01292 D18 -0.67562 -0.00839 -0.12678 -0.15652 -0.27869 -0.95431 D19 -1.12431 -0.00010 0.01695 0.04580 0.06349 -1.06082 D20 3.08630 0.00089 0.00930 0.04608 0.05192 3.13821 D21 0.97814 -0.00159 0.04278 0.02667 0.07122 1.04936 D22 -2.58271 0.00800 0.28514 0.14357 0.41801 -2.16470 D23 0.75978 0.01096 0.09220 0.25549 0.33686 1.09665 D24 1.74547 0.00926 0.23070 0.13724 0.37084 2.11631 D25 0.15110 -0.00514 -0.04013 -0.25699 -0.29711 -0.14602 D26 -3.09703 -0.00120 -0.12814 0.13532 0.00794 -3.08909 D27 -2.78178 -0.00163 -0.23137 -0.13758 -0.37698 3.12442 Item Value Threshold Converged? Maximum Force 0.012957 0.000450 NO RMS Force 0.004562 0.000300 NO Maximum Displacement 0.672544 0.001800 NO RMS Displacement 0.171842 0.001200 NO Predicted change in Energy=-1.808084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695164 2.072308 -0.081910 2 1 0 -1.537579 2.654397 -1.022147 3 6 0 -3.132705 1.544084 0.000432 4 1 0 -3.867988 2.372165 -0.154752 5 1 0 -3.293064 0.808753 -0.831261 6 6 0 -1.430325 2.976667 1.117020 7 1 0 -0.378632 3.363081 1.036314 8 1 0 -2.134039 3.842502 1.086359 9 6 0 -3.359417 0.861243 1.346673 10 1 0 -4.064010 1.461550 1.989972 11 1 0 -3.806394 -0.150076 1.193396 12 6 0 -1.608365 2.181585 2.401787 13 1 0 -2.389006 2.660145 3.046193 14 1 0 -0.655349 2.164250 2.988642 15 6 0 -2.041522 0.740921 2.076242 16 1 0 -2.178982 0.124447 2.998786 17 6 0 -1.030159 0.138542 1.150606 18 1 0 -0.501132 -0.770835 1.449082 19 6 0 -0.765722 0.885762 0.064713 20 1 0 -0.097335 0.608144 -0.752816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117008 0.000000 3 C 1.533729 2.196107 0.000000 4 H 2.194627 2.502566 1.118231 0.000000 5 H 2.170572 2.554322 1.121668 1.797904 0.000000 6 C 1.524939 2.165964 2.489410 2.815143 3.459111 7 H 2.156334 2.466304 3.459295 3.817874 4.301899 8 H 2.165883 2.492620 2.731171 2.590141 3.771503 9 C 2.505447 3.485083 1.526446 2.189933 2.179577 10 H 3.205799 4.108357 2.198275 2.338265 2.996641 11 H 3.320043 4.233346 2.178807 2.860593 2.298281 12 C 2.487614 3.457150 2.914880 3.417325 3.895571 13 H 3.257606 4.156484 3.327964 3.537848 4.390857 14 H 3.243140 4.135820 3.930814 4.499467 4.835966 15 C 2.559330 3.676324 2.478859 3.312743 3.166154 16 H 3.676810 4.793741 3.451824 4.224900 4.047062 17 C 2.387630 3.362716 2.778336 3.840092 3.081837 18 H 3.442835 4.348955 3.792442 4.877136 3.935727 19 C 1.514349 2.214746 2.457668 3.446972 2.682566 20 H 2.268689 2.516743 3.264481 4.205625 3.202980 6 7 8 9 10 6 C 0.000000 7 H 1.123338 0.000000 8 H 1.116165 1.820385 0.000000 9 C 2.872134 3.903921 3.233763 0.000000 10 H 3.161316 4.255267 3.195346 1.127232 0.000000 11 H 3.927857 4.910855 4.330001 1.116265 1.816105 12 C 1.521341 2.184649 2.182963 2.433670 2.591956 13 H 2.177376 2.928368 2.303026 2.658216 2.314708 14 H 2.182562 2.307673 2.936280 3.421384 3.620787 15 C 2.508431 3.274504 3.257028 1.511157 2.148769 16 H 3.498098 4.193008 4.181308 2.160040 2.521682 17 C 2.866394 3.291687 3.865488 2.446667 3.414547 18 H 3.875234 4.156279 4.907223 3.293017 4.239128 19 C 2.433297 2.689044 3.414435 2.893316 3.862235 20 H 3.298948 3.296937 4.241675 3.887556 4.897520 11 12 13 14 15 11 H 0.000000 12 C 3.424644 0.000000 13 H 3.652285 1.119679 0.000000 14 H 4.302104 1.119347 1.804104 0.000000 15 C 2.165194 1.539194 2.178295 2.186278 0.000000 16 H 2.446071 2.216716 2.544822 2.546047 1.118045 17 C 2.791524 2.464508 3.434850 2.760861 1.497503 18 H 3.372754 3.293994 4.229238 3.317944 2.247562 19 C 3.404786 2.801984 3.830497 3.193129 2.386397 20 H 4.256731 3.835420 4.888245 4.090398 3.435267 16 17 18 19 20 16 H 0.000000 17 C 2.176180 0.000000 18 H 2.453221 1.093584 0.000000 19 C 3.344502 1.344406 2.175040 0.000000 20 H 4.317608 2.171107 2.629257 1.091864 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 1.269072 -0.194323 -0.058895 2 1 0 2.369214 -0.349093 -0.174838 3 6 0 0.482602 -1.308444 -0.760696 4 1 0 0.820131 -1.423769 -1.820514 5 1 0 0.699031 -2.280466 -0.244487 6 6 0 0.884621 1.146780 -0.674588 7 1 0 1.476138 1.949771 -0.157673 8 1 0 1.153594 1.144052 -1.757856 9 6 0 -1.012837 -1.009222 -0.696154 10 1 0 -1.417417 -0.752903 -1.716579 11 1 0 -1.566611 -1.901533 -0.317783 12 6 0 -0.607054 1.381453 -0.489358 13 1 0 -1.100559 1.528153 -1.483648 14 1 0 -0.787515 2.307443 0.113068 15 6 0 -1.248908 0.172847 0.215208 16 1 0 -2.347199 0.311735 0.371706 17 6 0 -0.528513 -0.061604 1.506943 18 1 0 -1.085613 -0.031426 2.447503 19 6 0 0.807181 -0.150451 1.382626 20 1 0 1.509817 -0.364179 2.190580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6320596 2.5448742 2.5120626 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.9131126812 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.733D+00 DiagD=T ESCF= 154.694172 Diff= 0.150D+03 RMSDP= 0.213D+00. It= 2 PL= 0.763D-01 DiagD=T ESCF= 38.439493 Diff=-0.116D+03 RMSDP= 0.560D-01. It= 3 PL= 0.588D-01 DiagD=F ESCF= 6.709743 Diff=-0.317D+02 RMSDP= 0.408D-01. It= 4 PL= 0.175D-01 DiagD=F ESCF= -3.921240 Diff=-0.106D+02 RMSDP= 0.604D-02. It= 5 PL= 0.177D-01 DiagD=F ESCF= 0.086281 Diff= 0.401D+01 RMSDP= 0.456D-02. It= 6 PL= 0.150D-02 DiagD=F ESCF= -0.031598 Diff=-0.118D+00 RMSDP= 0.517D-03. It= 7 PL= 0.529D-03 DiagD=F ESCF= -0.033735 Diff=-0.214D-02 RMSDP= 0.124D-03. It= 8 PL= 0.139D-03 DiagD=F ESCF= -0.033670 Diff= 0.656D-04 RMSDP= 0.559D-04. It= 9 PL= 0.612D-04 DiagD=F ESCF= -0.033702 Diff=-0.326D-04 RMSDP= 0.502D-04. It= 10 PL= 0.751D-05 DiagD=F ESCF= -0.033721 Diff=-0.186D-04 RMSDP= 0.470D-05. It= 11 PL= 0.799D-05 DiagD=F ESCF= -0.033713 Diff= 0.820D-05 RMSDP= 0.176D-05. It= 12 PL= 0.310D-05 DiagD=F ESCF= -0.033713 Diff=-0.281D-07 RMSDP= 0.102D-05. It= 13 PL= 0.578D-06 DiagD=F ESCF= -0.033713 Diff=-0.846D-08 RMSDP= 0.186D-06. It= 14 PL= 0.128D-06 DiagD=F ESCF= -0.033713 Diff= 0.224D-08 RMSDP= 0.857D-07. Energy= -0.001238944496 NIter= 15. Dipole moment= -0.008754 -0.011461 -0.089916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006692195 -0.003063362 -0.001406873 2 1 0.000900361 -0.003506114 -0.002240738 3 6 -0.002141410 -0.001283012 -0.002693220 4 1 0.001475323 0.001339988 0.001523101 5 1 0.000079231 0.000292599 0.000459835 6 6 0.002905685 0.001622080 0.002077991 7 1 -0.002574995 0.001387743 0.001965899 8 1 -0.000128512 0.002031773 0.001033396 9 6 -0.014865169 0.002703599 -0.007937615 10 1 -0.000034626 -0.002379147 -0.004463388 11 1 -0.001811209 -0.001263543 -0.000321249 12 6 0.003445955 -0.001109061 0.006931389 13 1 0.000091920 0.000007251 0.000554128 14 1 -0.000021753 -0.000323412 -0.000631358 15 6 0.006272921 -0.000866763 0.008716572 16 1 0.002731688 0.001599701 0.002237795 17 6 0.013460774 0.006471284 0.006266407 18 1 -0.001523085 -0.001008631 -0.001605478 19 6 -0.018334039 -0.005918747 -0.012083930 20 1 0.003378747 0.003265774 0.001617337 ------------------------------------------------------------------- Cartesian Forces: Max 0.018334039 RMS 0.004920108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019354391 RMS 0.003331952 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1076637E-01 0.5624423E-01 0.1914218 Update second derivatives using D2CorL and points 5 6 Trust test= 7.29D-01 RLast= 1.15D+00 DXMaxT set to 6.00D-01 RFO step: Lambda= 1.01196214D-03. Quartic linear search produced a step of -0.16138. Iteration 1 RMS(Cart)= 0.07400756 RMS(Int)= 0.00509001 Iteration 2 RMS(Cart)= 0.00472406 RMS(Int)= 0.00330042 Iteration 3 RMS(Cart)= 0.00001082 RMS(Int)= 0.00330041 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00330041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11084 0.00019 -0.00077 0.00065 -0.00012 2.11072 R2 2.89833 0.00165 -0.00214 0.00172 -0.00132 2.89701 R3 2.88172 0.01054 0.00952 0.01039 0.01948 2.90120 R4 2.86171 -0.00686 -0.00444 -0.00093 -0.00467 2.85703 R5 2.11315 -0.00019 -0.00056 -0.00158 -0.00214 2.11101 R6 2.11965 -0.00054 -0.00217 0.00000 -0.00216 2.11748 R7 2.88457 -0.00031 -0.00104 -0.00565 -0.00915 2.87542 R8 2.12280 -0.00207 -0.00154 -0.00391 -0.00545 2.11735 R9 2.10925 0.00163 -0.00300 0.00749 0.00449 2.11374 R10 2.87492 0.00330 0.00189 0.00903 0.01028 2.88519 R11 2.13016 -0.00379 0.00160 -0.01397 -0.01237 2.11779 R12 2.10944 0.00191 -0.00510 0.01000 0.00490 2.11434 R13 2.85567 0.01935 0.01239 0.04685 0.05846 2.91414 R14 2.11589 0.00026 0.00088 -0.00293 -0.00205 2.11384 R15 2.11526 -0.00034 -0.00699 0.00827 0.00128 2.11654 R16 2.90865 -0.00021 0.00818 -0.02066 -0.01250 2.89616 R17 2.11280 0.00063 -0.00342 0.00810 0.00469 2.11748 R18 2.82987 0.00420 -0.00057 0.01879 0.02003 2.84990 R19 2.06657 -0.00034 0.00044 -0.00274 -0.00230 2.06427 R20 2.54056 0.00123 0.00249 -0.00559 0.00001 2.54057 R21 2.06332 0.00003 -0.00077 -0.00001 -0.00078 2.06255 A1 1.93574 -0.00119 -0.00123 -0.00167 -0.00372 1.93202 A2 1.90524 0.00308 0.00243 0.01348 0.01655 1.92179 A3 1.98583 -0.00182 -0.00241 -0.01466 -0.01691 1.96893 A4 1.90162 -0.00015 0.01167 -0.03536 -0.02284 1.87878 A5 1.87571 -0.00009 -0.00362 -0.00165 -0.00523 1.87049 A6 1.85663 0.00022 -0.00676 0.03960 0.03209 1.88872 A7 1.93244 -0.00131 0.00147 -0.01069 -0.00853 1.92391 A8 1.89650 -0.00020 0.00119 0.00368 0.00539 1.90188 A9 1.91838 0.00251 -0.00571 0.00671 -0.00251 1.91587 A10 1.86352 0.00088 0.00373 0.00330 0.00739 1.87091 A11 1.93478 -0.00061 -0.00206 0.00270 0.00216 1.93694 A12 1.91713 -0.00135 0.00160 -0.00587 -0.00359 1.91354 A13 1.88610 0.00190 -0.00597 0.02768 0.02185 1.90796 A14 1.90598 0.00189 0.00761 -0.01175 -0.00373 1.90225 A15 1.91102 0.00207 0.00882 -0.00385 0.00357 1.91458 A16 1.89806 -0.00221 0.00251 -0.02008 -0.01730 1.88076 A17 1.92838 -0.00289 -0.00922 0.01333 0.00422 1.93260 A18 1.93352 -0.00067 -0.00410 -0.00486 -0.00839 1.92513 A19 1.93684 -0.00140 -0.01559 0.00073 -0.01414 1.92269 A20 1.92160 0.00085 0.01330 -0.02492 -0.01096 1.91064 A21 1.90909 -0.00284 0.00124 0.01383 0.01217 1.92126 A22 1.88657 -0.00088 -0.00971 0.00570 -0.00403 1.88255 A23 1.88810 0.00134 -0.00030 0.00813 0.00941 1.89752 A24 1.92130 0.00303 0.00930 -0.00308 0.00751 1.92881 A25 1.92224 0.00007 0.00687 -0.00634 0.00102 1.92326 A26 1.92966 0.00065 0.00931 -0.01745 -0.00802 1.92164 A27 1.92142 -0.00269 -0.01161 0.01168 -0.00078 1.92064 A28 1.87389 0.00104 -0.00355 0.00869 0.00535 1.87924 A29 1.90241 -0.00026 -0.00493 0.01156 0.00685 1.90926 A30 1.91345 0.00129 0.00372 -0.00795 -0.00419 1.90926 A31 1.84732 0.00402 -0.00744 0.02854 0.02015 1.86747 A32 1.91245 0.00370 0.00404 0.02006 0.02459 1.93704 A33 1.89927 -0.00276 0.01936 -0.03246 -0.01165 1.88762 A34 1.95645 -0.00397 -0.00445 -0.01907 -0.02360 1.93286 A35 1.89355 -0.00131 -0.01444 -0.00329 -0.01695 1.87660 A36 1.95117 0.00045 0.00143 0.00640 0.00750 1.95868 A37 2.08576 0.00071 0.00232 0.01349 0.00036 2.08612 A38 1.99164 0.00051 0.00196 -0.00303 -0.00644 1.98520 A39 2.19874 -0.00023 -0.00622 0.02327 0.00170 2.20044 A40 1.97466 0.00195 -0.00215 0.02391 0.01648 1.99114 A41 2.09721 -0.00091 0.00461 0.00228 -0.00663 2.09059 A42 2.19427 0.00080 -0.00052 0.01710 0.00289 2.19717 D1 -0.91003 -0.00187 0.01183 -0.12293 -0.11186 -1.02189 D2 1.13134 -0.00167 0.01799 -0.12285 -0.10460 1.02674 D3 1.18754 0.00111 0.02209 -0.12999 -0.10823 1.07932 D4 -1.01528 0.00100 -0.01741 0.02947 0.01160 -1.00368 D5 1.04670 0.00048 -0.01372 0.01468 0.00119 1.04790 D6 -3.13156 0.00066 -0.02534 0.04501 0.02024 -3.11132 D7 -3.06199 -0.00487 -0.03121 -0.08887 -0.11966 3.10154 D8 -0.10665 0.00517 0.01531 0.14694 0.16031 0.05366 D9 -0.91176 -0.00766 -0.03681 -0.10196 -0.13901 -1.05077 D10 1.93312 0.00234 -0.03565 0.20003 0.16336 2.09647 D11 -2.26209 0.00089 -0.04976 0.19143 0.14272 -2.11937 D12 -0.20897 0.00269 -0.03242 0.20714 0.17440 -0.03457 D13 -2.13062 0.00042 0.02467 0.01489 0.03945 -2.09117 D14 2.08444 -0.00131 0.01809 0.01895 0.03719 2.12163 D15 2.07718 -0.00144 0.03244 -0.02491 0.00748 2.08466 D16 1.15738 -0.00058 0.02679 -0.13035 -0.10364 1.05374 D17 -3.01292 -0.00094 0.01932 -0.12544 -0.10596 -3.11888 D18 -0.95431 0.00200 0.04498 -0.14439 -0.09951 -1.05382 D19 -1.06082 0.00301 -0.01025 0.00861 -0.00159 -1.06241 D20 3.13821 -0.00179 -0.00838 -0.02302 -0.03066 3.10755 D21 1.04936 0.00126 -0.01149 0.01535 0.00355 1.05291 D22 -2.16470 0.00235 -0.06746 0.20934 0.14234 -2.02236 D23 1.09665 -0.00603 -0.05436 -0.07748 -0.12953 0.96712 D24 2.11631 -0.00025 -0.05985 0.19445 0.13351 2.24982 D25 -0.14602 0.00711 0.04795 0.15170 0.19919 0.05317 D26 -3.08909 -0.00339 -0.00128 -0.09783 -0.09975 3.09434 D27 3.12442 -0.00199 0.06084 -0.15593 -0.09352 3.03089 Item Value Threshold Converged? Maximum Force 0.019354 0.000450 NO RMS Force 0.003332 0.000300 NO Maximum Displacement 0.264685 0.001800 NO RMS Displacement 0.073899 0.001200 NO Predicted change in Energy=-4.819289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697320 2.050632 -0.091359 2 1 0 -1.530550 2.601087 -1.048832 3 6 0 -3.154041 1.586123 0.019913 4 1 0 -3.844257 2.462836 -0.033819 5 1 0 -3.392447 0.922948 -0.851256 6 6 0 -1.409672 2.970723 1.103494 7 1 0 -0.358732 3.352714 1.032589 8 1 0 -2.096856 3.852105 1.057916 9 6 0 -3.351130 0.816362 1.317567 10 1 0 -4.123993 1.321485 1.952761 11 1 0 -3.717235 -0.215503 1.087195 12 6 0 -1.618799 2.202775 2.406405 13 1 0 -2.415754 2.692634 3.019719 14 1 0 -0.675483 2.205027 3.010230 15 6 0 -2.026087 0.756548 2.104167 16 1 0 -2.148381 0.172227 3.052423 17 6 0 -0.970762 0.166597 1.202709 18 1 0 -0.514612 -0.791246 1.462957 19 6 0 -0.825923 0.821910 0.037794 20 1 0 -0.094854 0.591651 -0.739242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.116946 0.000000 3 C 1.533031 2.192736 0.000000 4 H 2.186907 2.530337 1.117099 0.000000 5 H 2.173147 2.514328 1.120523 1.800996 0.000000 6 C 1.535247 2.187179 2.476709 2.734710 3.456273 7 H 2.179563 2.504080 3.458339 3.752065 4.319266 8 H 2.173883 2.514784 2.707354 2.485028 3.728734 9 C 2.498716 3.478448 1.521605 2.186389 2.171833 10 H 3.255583 4.168080 2.178702 2.308124 2.925150 11 H 3.256441 4.156607 2.168441 2.906253 2.271376 12 C 2.503624 3.479239 2.903889 3.312852 3.923791 13 H 3.256857 4.164742 3.281505 3.378983 4.366940 14 H 3.269226 4.167012 3.932974 4.401571 4.892514 15 C 2.569645 3.686365 2.510895 3.284532 3.260238 16 H 3.689881 4.806388 3.493790 4.200925 4.165331 17 C 2.398351 3.362966 2.860205 3.880553 3.264261 18 H 3.448328 4.341560 3.834168 4.890391 4.071360 19 C 1.511877 2.200620 2.450403 3.436292 2.718026 20 H 2.261919 2.488957 3.305135 4.249351 3.316086 6 7 8 9 10 6 C 0.000000 7 H 1.120455 0.000000 8 H 1.118541 1.808621 0.000000 9 C 2.907982 3.933031 3.294899 0.000000 10 H 3.287671 4.376048 3.363640 1.120687 0.000000 11 H 3.934101 4.900479 4.378575 1.118860 1.810245 12 C 1.526779 2.190319 2.183404 2.471574 2.694153 13 H 2.182075 2.935256 2.301030 2.700491 2.436500 14 H 2.181963 2.308371 2.923131 3.457251 3.713638 15 C 2.506768 3.266256 3.268352 1.542095 2.177909 16 H 3.489354 4.171099 4.185955 2.207089 2.536354 17 C 2.840001 3.248824 3.856426 2.470129 3.440815 18 H 3.883652 4.169163 4.922222 3.263645 4.210840 19 C 2.468577 2.759139 3.440640 2.830992 3.846289 20 H 3.283962 3.291274 4.227098 3.858017 4.900358 11 12 13 14 15 11 H 0.000000 12 C 3.462920 0.000000 13 H 3.726361 1.118594 0.000000 14 H 4.336967 1.120025 1.807316 0.000000 15 C 2.199795 1.532580 2.176811 2.177882 0.000000 16 H 2.544358 2.195659 2.534761 2.510674 1.120524 17 C 2.775331 2.452520 3.430800 2.740349 1.508104 18 H 3.275587 3.327684 4.263246 3.376031 2.256407 19 C 3.246098 2.854077 3.862518 3.281923 2.390515 20 H 4.136305 3.848795 4.891881 4.122943 3.441196 16 17 18 19 20 16 H 0.000000 17 C 2.192774 0.000000 18 H 2.474648 1.092367 0.000000 19 C 3.355439 1.344411 2.174920 0.000000 20 H 4.332392 2.172340 2.634062 1.091452 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 1.279747 0.037564 0.117282 2 1 0 2.394489 0.078746 0.174050 3 6 0 0.823357 -1.176069 -0.700635 4 1 0 1.249964 -1.129391 -1.732012 5 1 0 1.218474 -2.108281 -0.220598 6 6 0 0.739672 1.296113 -0.576516 7 1 0 1.084432 2.204144 -0.017913 8 1 0 1.161877 1.351118 -1.610853 9 6 0 -0.696845 -1.226880 -0.741696 10 1 0 -1.056759 -1.169870 -1.801484 11 1 0 -1.049330 -2.197637 -0.311307 12 6 0 -0.785191 1.240544 -0.629044 13 1 0 -1.136062 1.262829 -1.690951 14 1 0 -1.221019 2.131167 -0.108180 15 6 0 -1.287736 -0.040214 0.046167 16 1 0 -2.407688 -0.076018 0.045560 17 6 0 -0.716786 -0.071845 1.441658 18 1 0 -1.382232 -0.237593 2.291938 19 6 0 0.627162 -0.069492 1.476857 20 1 0 1.243578 -0.047537 2.377311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6065582 2.5323430 2.4948313 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.3033436547 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.683D+00 DiagD=T ESCF= 9.411024 Diff= 0.507D+01 RMSDP= 0.213D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 0.722317 Diff=-0.869D+01 RMSDP= 0.676D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.009144 Diff=-0.713D+00 RMSDP= 0.353D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= -0.126619 Diff=-0.136D+00 RMSDP= 0.452D-03. It= 5 PL= 0.698D-03 DiagD=F ESCF= -0.091441 Diff= 0.352D-01 RMSDP= 0.213D-03. It= 6 PL= 0.302D-03 DiagD=F ESCF= -0.091967 Diff=-0.526D-03 RMSDP= 0.179D-03. It= 7 PL= 0.368D-04 DiagD=F ESCF= -0.092229 Diff=-0.262D-03 RMSDP= 0.164D-04. It= 8 PL= 0.194D-04 DiagD=F ESCF= -0.092129 Diff= 0.997D-04 RMSDP= 0.899D-05. 3-point extrapolation. It= 9 PL= 0.103D-04 DiagD=F ESCF= -0.092130 Diff=-0.882D-06 RMSDP= 0.104D-04. It= 10 PL= 0.843D-04 DiagD=F ESCF= -0.092143 Diff=-0.136D-04 RMSDP= 0.342D-04. It= 11 PL= 0.391D-04 DiagD=F ESCF= -0.092125 Diff= 0.186D-04 RMSDP= 0.185D-04. It= 12 PL= 0.210D-04 DiagD=F ESCF= -0.092129 Diff=-0.372D-05 RMSDP= 0.219D-04. It= 13 PL= 0.167D-05 DiagD=F ESCF= -0.092132 Diff=-0.342D-05 RMSDP= 0.601D-06. It= 14 PL= 0.106D-05 DiagD=F ESCF= -0.092130 Diff= 0.182D-05 RMSDP= 0.345D-06. It= 15 PL= 0.549D-06 DiagD=F ESCF= -0.092130 Diff=-0.142D-08 RMSDP= 0.391D-06. It= 16 PL= 0.449D-07 DiagD=F ESCF= -0.092130 Diff=-0.123D-08 RMSDP= 0.259D-07. Energy= -0.003385789545 NIter= 17. Dipole moment= 0.006078 -0.012534 -0.093741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002669818 -0.003991889 0.001380494 2 1 0.000925659 -0.001471404 -0.000705843 3 6 0.000892154 -0.002458069 -0.003348181 4 1 0.000337892 0.001416633 0.000931538 5 1 -0.000102753 0.000457335 -0.000529359 6 6 0.000543527 -0.002557662 -0.000363463 7 1 -0.001076979 -0.000636542 0.000731811 8 1 -0.000019209 0.000586390 0.000252571 9 6 0.001824358 -0.000430058 0.004113973 10 1 0.000263348 -0.000922249 -0.000157192 11 1 0.001264037 -0.000483368 0.002073022 12 6 0.002540355 0.001930387 0.000354730 13 1 -0.000284434 0.000146339 0.000381337 14 1 -0.000503380 -0.000001507 -0.000170609 15 6 0.000133830 -0.001139189 -0.003034473 16 1 -0.000005740 0.000876449 -0.002552168 17 6 -0.015346020 -0.004217984 -0.004192267 18 1 0.004168159 0.002616676 0.002176993 19 6 0.003721631 0.011964245 0.004752704 20 1 -0.001946254 -0.001684534 -0.002095616 ------------------------------------------------------------------- Cartesian Forces: Max 0.015346020 RMS 0.003178266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008551228 RMS 0.001829135 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5173754E-02 0.1382216E-01 0.3743085 Update second derivatives using D2CorL and points 6 7 Trust test= 4.45D-01 RLast= 5.77D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 1.40665348D-04. Quartic linear search produced a step of -0.34024. Iteration 1 RMS(Cart)= 0.02069745 RMS(Int)= 0.00118493 Iteration 2 RMS(Cart)= 0.00091106 RMS(Int)= 0.00065402 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00065402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11072 0.00002 0.00004 0.00009 0.00013 2.11086 R2 2.89701 0.00020 0.00045 -0.00058 -0.00010 2.89691 R3 2.90120 -0.00113 -0.00663 0.00788 0.00114 2.90234 R4 2.85703 -0.00855 0.00159 -0.02545 -0.02417 2.83287 R5 2.11101 0.00086 0.00073 0.00129 0.00202 2.11303 R6 2.11748 0.00016 0.00074 0.00006 0.00079 2.11828 R7 2.87542 0.00321 0.00311 0.00921 0.01264 2.88806 R8 2.11735 -0.00127 0.00185 -0.00365 -0.00180 2.11555 R9 2.11374 0.00046 -0.00153 0.00235 0.00082 2.11456 R10 2.88519 -0.00206 -0.00350 0.00097 -0.00257 2.88262 R11 2.11779 -0.00069 0.00421 -0.00351 0.00070 2.11849 R12 2.11434 -0.00039 -0.00167 0.00134 -0.00033 2.11401 R13 2.91414 -0.00514 -0.01989 0.00817 -0.01154 2.90260 R14 2.11384 0.00048 0.00070 0.00103 0.00173 2.11556 R15 2.11654 -0.00052 -0.00044 -0.00059 -0.00103 2.11551 R16 2.89616 0.00108 0.00425 -0.00439 -0.00006 2.89610 R17 2.11748 -0.00262 -0.00159 -0.00367 -0.00527 2.11222 R18 2.84990 -0.00473 -0.00682 -0.00770 -0.01444 2.83546 R19 2.06427 -0.00004 0.00078 -0.00018 0.00060 2.06488 R20 2.54057 -0.00062 0.00000 -0.00068 -0.00096 2.53961 R21 2.06255 0.00054 0.00026 0.00104 0.00130 2.06385 A1 1.93202 0.00025 0.00126 0.00238 0.00353 1.93555 A2 1.92179 0.00059 -0.00563 0.01594 0.01007 1.93186 A3 1.96893 -0.00109 0.00575 -0.01553 -0.00985 1.95908 A4 1.87878 0.00112 0.00777 -0.00388 0.00407 1.88285 A5 1.87049 -0.00072 0.00178 -0.00046 0.00142 1.87191 A6 1.88872 -0.00008 -0.01092 0.00150 -0.00924 1.87948 A7 1.92391 -0.00105 0.00290 -0.01666 -0.01406 1.90985 A8 1.90188 0.00051 -0.00183 0.00604 0.00401 1.90590 A9 1.91587 -0.00088 0.00085 -0.00102 0.00096 1.91683 A10 1.87091 0.00055 -0.00251 0.00621 0.00360 1.87451 A11 1.93694 -0.00013 -0.00073 -0.00523 -0.00647 1.93047 A12 1.91354 0.00107 0.00122 0.01119 0.01213 1.92567 A13 1.90796 0.00006 -0.00743 0.00875 0.00124 1.90920 A14 1.90225 0.00062 0.00127 0.00262 0.00391 1.90616 A15 1.91458 0.00072 -0.00121 0.00557 0.00465 1.91923 A16 1.88076 -0.00047 0.00589 -0.00745 -0.00160 1.87916 A17 1.93260 -0.00086 -0.00143 -0.00572 -0.00737 1.92523 A18 1.92513 -0.00007 0.00286 -0.00375 -0.00082 1.92431 A19 1.92269 0.00086 0.00481 0.00421 0.00868 1.93138 A20 1.91064 0.00269 0.00373 0.00845 0.01194 1.92258 A21 1.92126 -0.00037 -0.00414 -0.00169 -0.00448 1.91678 A22 1.88255 -0.00050 0.00137 -0.00292 -0.00165 1.88089 A23 1.89752 0.00019 -0.00320 0.00398 0.00039 1.89790 A24 1.92881 -0.00288 -0.00256 -0.01209 -0.01501 1.91379 A25 1.92326 0.00043 -0.00035 0.00267 0.00225 1.92551 A26 1.92164 0.00034 0.00273 0.00087 0.00348 1.92512 A27 1.92064 -0.00066 0.00026 -0.00478 -0.00401 1.91663 A28 1.87924 -0.00023 -0.00182 0.00386 0.00197 1.88122 A29 1.90926 -0.00031 -0.00233 -0.00162 -0.00404 1.90522 A30 1.90926 0.00044 0.00143 -0.00086 0.00041 1.90967 A31 1.86747 0.00161 -0.00686 0.00771 0.00096 1.86842 A32 1.93704 -0.00077 -0.00837 0.00733 -0.00133 1.93571 A33 1.88762 -0.00211 0.00397 -0.01095 -0.00646 1.88116 A34 1.93286 0.00017 0.00803 -0.00486 0.00310 1.93596 A35 1.87660 -0.00003 0.00577 -0.00004 0.00621 1.88281 A36 1.95868 0.00114 -0.00255 0.00079 -0.00234 1.95633 A37 2.08612 -0.00004 -0.00012 0.00481 0.00494 2.09105 A38 1.98520 0.00187 0.00219 0.00530 0.00810 1.99331 A39 2.20044 -0.00073 -0.00058 -0.00128 -0.00161 2.19883 A40 1.99114 -0.00017 -0.00561 0.00137 -0.00115 1.98999 A41 2.09059 -0.00002 0.00226 -0.00470 0.00080 2.09139 A42 2.19717 0.00076 -0.00098 0.00233 0.00460 2.20176 D1 -1.02189 -0.00129 0.03806 -0.04868 -0.01037 -1.03225 D2 1.02674 -0.00093 0.03559 -0.04720 -0.01177 1.01497 D3 1.07932 0.00027 0.03682 -0.03023 0.00668 1.08600 D4 -1.00368 0.00023 -0.00395 0.00853 0.00471 -0.99897 D5 1.04790 0.00005 -0.00041 0.00606 0.00575 1.05365 D6 -3.11132 -0.00111 -0.00689 -0.00136 -0.00820 -3.11952 D7 3.10154 0.00296 0.04071 -0.00799 0.03267 3.13421 D8 0.05366 -0.00329 -0.05455 0.00283 -0.05140 0.00226 D9 -1.05077 0.00209 0.04730 -0.01508 0.03189 -1.01888 D10 2.09647 -0.00096 -0.05558 0.03195 -0.02346 2.07302 D11 -2.11937 0.00058 -0.04856 0.03605 -0.01272 -2.13209 D12 -0.03457 0.00105 -0.05934 0.05711 -0.00222 -0.03679 D13 -2.09117 -0.00021 -0.01342 0.01291 -0.00061 -2.09178 D14 2.12163 -0.00040 -0.01265 0.00596 -0.00661 2.11501 D15 2.08466 -0.00020 -0.00255 0.00203 -0.00044 2.08422 D16 1.05374 0.00073 0.03526 -0.01390 0.02138 1.07512 D17 -3.11888 0.00149 0.03605 -0.01068 0.02499 -3.09389 D18 -1.05382 -0.00022 0.03386 -0.02054 0.01322 -1.04060 D19 -1.06241 -0.00039 0.00054 -0.00369 -0.00335 -1.06575 D20 3.10755 -0.00056 0.01043 -0.01461 -0.00414 3.10341 D21 1.05291 -0.00047 -0.00121 -0.00443 -0.00565 1.04726 D22 -2.02236 -0.00254 -0.04843 -0.06654 -0.11498 -2.13734 D23 0.96712 0.00471 0.04407 -0.00839 0.03588 1.00300 D24 2.24982 -0.00334 -0.04543 -0.07000 -0.11599 2.13384 D25 0.05317 -0.00431 -0.06777 0.01867 -0.04922 0.00395 D26 3.09434 0.00234 0.03394 0.00663 0.04083 3.13518 D27 3.03089 0.00360 0.03182 0.08200 0.11330 -3.13899 Item Value Threshold Converged? Maximum Force 0.008551 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.090433 0.001800 NO RMS Displacement 0.020789 0.001200 NO Predicted change in Energy=-1.283758D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695880 2.051038 -0.093701 2 1 0 -1.520958 2.594592 -1.053741 3 6 0 -3.150463 1.578299 0.009874 4 1 0 -3.833604 2.461624 -0.047996 5 1 0 -3.385522 0.914985 -0.862637 6 6 0 -1.410499 2.965089 1.107094 7 1 0 -0.359018 3.344155 1.044009 8 1 0 -2.093665 3.850385 1.066595 9 6 0 -3.357829 0.822990 1.322200 10 1 0 -4.122277 1.339332 1.959207 11 1 0 -3.727917 -0.212501 1.116647 12 6 0 -1.618936 2.196264 2.408002 13 1 0 -2.416264 2.683818 3.024328 14 1 0 -0.675907 2.190688 3.011248 15 6 0 -2.034094 0.753908 2.098228 16 1 0 -2.153598 0.162171 3.038920 17 6 0 -0.999101 0.162283 1.187096 18 1 0 -0.466757 -0.744007 1.485778 19 6 0 -0.823909 0.838908 0.039244 20 1 0 -0.120692 0.585615 -0.757062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117017 0.000000 3 C 1.532978 2.195317 0.000000 4 H 2.177276 2.525378 1.118165 0.000000 5 H 2.176412 2.516784 1.120944 1.804581 0.000000 6 C 1.535851 2.195148 2.480837 2.731143 3.461716 7 H 2.180307 2.512470 3.461192 3.747544 4.323875 8 H 2.177652 2.529987 2.719532 2.489649 3.742647 9 C 2.504985 3.486798 1.528296 2.188360 2.186948 10 H 3.257048 4.173775 2.191216 2.317701 2.947149 11 H 3.273793 4.178639 2.182971 2.918648 2.303481 12 C 2.507096 3.485962 2.911782 3.317694 3.931867 13 H 3.262126 4.176144 3.293653 3.390781 4.379125 14 H 3.271170 4.171497 3.937854 4.404932 4.896572 15 C 2.569336 3.685965 2.507413 3.280367 3.258685 16 H 3.686548 4.802789 3.489165 4.199875 4.160110 17 C 2.386071 3.348106 2.831838 3.853157 3.234651 18 H 3.437699 4.325129 3.843654 4.895323 4.097133 19 C 1.499089 2.182412 2.441396 3.420392 2.716806 20 H 2.251384 2.466730 3.279196 4.219941 3.283100 6 7 8 9 10 6 C 0.000000 7 H 1.119502 0.000000 8 H 1.118975 1.807147 0.000000 9 C 2.902921 3.927662 3.290678 0.000000 10 H 3.274587 4.361081 3.349240 1.121057 0.000000 11 H 3.932886 4.899445 4.379535 1.118686 1.809313 12 C 1.525418 2.183008 2.181939 2.467508 2.683741 13 H 2.183223 2.930865 2.301666 2.691926 2.419216 14 H 2.182917 2.302376 2.923407 3.451983 3.702575 15 C 2.502107 3.259852 3.264350 1.535990 2.173144 16 H 3.484321 4.162356 4.182891 2.198632 2.535189 17 C 2.833967 3.248767 3.848984 2.453239 3.425759 18 H 3.845965 4.113373 4.891930 3.292497 4.234060 19 C 2.450518 2.738967 3.425890 2.840243 3.849145 20 H 3.286423 3.303059 4.228129 3.854703 4.894782 11 12 13 14 15 11 H 0.000000 12 C 3.452180 0.000000 13 H 3.707876 1.119508 0.000000 14 H 4.321990 1.119482 1.808919 0.000000 15 C 2.183228 1.532549 2.174458 2.177754 0.000000 16 H 2.512766 2.195781 2.535332 2.509824 1.117737 17 C 2.755333 2.451914 3.426647 2.747073 1.500463 18 H 3.324744 3.289864 4.232930 3.314096 2.252862 19 C 3.271012 2.843501 3.853572 3.268336 2.389809 20 H 4.142445 3.854420 4.896021 4.133362 3.441237 16 17 18 19 20 16 H 0.000000 17 C 2.182227 0.000000 18 H 2.465531 1.092687 0.000000 19 C 3.350239 1.343904 2.173853 0.000000 20 H 4.326834 2.174986 2.630206 1.092142 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 1.285135 0.062846 0.034950 2 1 0 2.400538 0.122504 0.028360 3 6 0 0.799730 -1.183399 -0.714235 4 1 0 1.164733 -1.148015 -1.770556 5 1 0 1.242239 -2.096078 -0.237037 6 6 0 0.671927 1.293304 -0.649731 7 1 0 1.029248 2.221356 -0.135605 8 1 0 1.022465 1.336864 -1.711489 9 6 0 -0.726579 -1.250417 -0.674484 10 1 0 -1.151350 -1.211064 -1.711205 11 1 0 -1.058183 -2.210601 -0.205928 12 6 0 -0.850525 1.212822 -0.599114 13 1 0 -1.274092 1.203846 -1.635361 14 1 0 -1.269090 2.103981 -0.066310 15 6 0 -1.279242 -0.064827 0.130626 16 1 0 -2.392414 -0.122964 0.213108 17 6 0 -0.612626 -0.073239 1.474852 18 1 0 -1.219513 -0.129328 2.381773 19 6 0 0.728834 -0.009295 1.425127 20 1 0 1.405492 0.002726 2.282311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6207507 2.5427002 2.4940620 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.5572468708 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.683D+00 DiagD=T ESCF= 7.975655 Diff= 0.364D+01 RMSDP= 0.213D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 0.439714 Diff=-0.754D+01 RMSDP= 0.546D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= -0.072719 Diff=-0.512D+00 RMSDP= 0.248D-02. It= 4 PL= 0.162D-02 DiagD=F ESCF= -0.146719 Diff=-0.740D-01 RMSDP= 0.214D-03. It= 5 PL= 0.653D-03 DiagD=F ESCF= -0.125838 Diff= 0.209D-01 RMSDP= 0.926D-04. It= 6 PL= 0.276D-03 DiagD=F ESCF= -0.125942 Diff=-0.104D-03 RMSDP= 0.748D-04. It= 7 PL= 0.247D-04 DiagD=F ESCF= -0.125989 Diff=-0.473D-04 RMSDP= 0.774D-05. It= 8 PL= 0.112D-04 DiagD=F ESCF= -0.125971 Diff= 0.178D-04 RMSDP= 0.434D-05. 3-point extrapolation. It= 9 PL= 0.529D-05 DiagD=F ESCF= -0.125972 Diff=-0.201D-06 RMSDP= 0.487D-05. It= 10 PL= 0.523D-04 DiagD=F ESCF= -0.125977 Diff=-0.499D-05 RMSDP= 0.191D-04. It= 11 PL= 0.234D-04 DiagD=F ESCF= -0.125970 Diff= 0.671D-05 RMSDP= 0.107D-04. It= 12 PL= 0.132D-04 DiagD=F ESCF= -0.125971 Diff=-0.123D-05 RMSDP= 0.124D-04. It= 13 PL= 0.156D-05 DiagD=F ESCF= -0.125972 Diff=-0.111D-05 RMSDP= 0.798D-06. It= 14 PL= 0.887D-06 DiagD=F ESCF= -0.125972 Diff= 0.525D-06 RMSDP= 0.465D-06. 3-point extrapolation. It= 15 PL= 0.507D-06 DiagD=F ESCF= -0.125972 Diff=-0.227D-08 RMSDP= 0.579D-06. It= 16 PL= 0.316D-05 DiagD=F ESCF= -0.125972 Diff=-0.169D-07 RMSDP= 0.127D-05. It= 17 PL= 0.140D-05 DiagD=F ESCF= -0.125972 Diff= 0.240D-07 RMSDP= 0.726D-06. It= 18 PL= 0.793D-06 DiagD=F ESCF= -0.125972 Diff=-0.551D-08 RMSDP= 0.928D-06. It= 19 PL= 0.495D-07 DiagD=F ESCF= -0.125972 Diff=-0.583D-08 RMSDP= 0.265D-07. Energy= -0.004629468812 NIter= 20. Dipole moment= -0.002748 0.004574 -0.091793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274361 0.001371534 0.000820898 2 1 -0.000039117 0.000118883 -0.000248828 3 6 -0.002043213 -0.001105850 0.000693124 4 1 -0.000380368 0.000387193 0.000666622 5 1 0.000101436 0.000299521 0.001106719 6 6 -0.000208912 0.000401548 -0.000367242 7 1 -0.000358521 -0.000227044 -0.000029279 8 1 -0.000082270 0.000182131 -0.000071824 9 6 -0.000538786 0.000510374 -0.000775517 10 1 0.000193959 -0.000394797 -0.001493975 11 1 0.000136236 0.000092277 0.000153688 12 6 0.001497853 0.001216355 0.000725567 13 1 0.000336357 0.000224791 0.000172219 14 1 -0.000312925 0.000211297 -0.000116125 15 6 -0.001501518 -0.000674177 -0.001014820 16 1 -0.000158828 0.000206935 -0.000241523 17 6 0.000805316 -0.001486455 -0.000002682 18 1 0.000072339 -0.000038222 -0.000113028 19 6 0.002644023 -0.000734590 0.000347773 20 1 0.000111303 -0.000561705 -0.000211767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644023 RMS 0.000755091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002861739 RMS 0.000650983 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7923259E-04 0.1959466E-02 0.4043581E-01 Update second derivatives using D2CorL and points 7 8 Trust test= 9.69D-01 RLast= 2.34D-01 DXMaxT set to 7.02D-01 RFO step: Lambda= 1.93570944D-05. Quartic linear search produced a step of -0.03949. Iteration 1 RMS(Cart)= 0.00990989 RMS(Int)= 0.00006178 Iteration 2 RMS(Cart)= 0.00006541 RMS(Int)= 0.00003155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11086 0.00027 -0.00001 0.00042 0.00042 2.11127 R2 2.89691 0.00167 0.00000 0.00378 0.00379 2.90070 R3 2.90234 -0.00033 -0.00005 -0.00266 -0.00270 2.89964 R4 2.83287 0.00286 0.00095 0.00555 0.00650 2.83937 R5 2.11303 0.00050 -0.00008 0.00128 0.00120 2.11422 R6 2.11828 -0.00106 -0.00003 -0.00253 -0.00256 2.11571 R7 2.88806 -0.00237 -0.00050 -0.00506 -0.00555 2.88251 R8 2.11555 -0.00041 0.00007 -0.00132 -0.00125 2.11431 R9 2.11456 0.00020 -0.00003 0.00032 0.00029 2.11485 R10 2.88262 -0.00014 0.00010 -0.00046 -0.00035 2.88227 R11 2.11849 -0.00116 -0.00003 -0.00234 -0.00237 2.11612 R12 2.11401 -0.00016 0.00001 -0.00071 -0.00070 2.11331 R13 2.90260 0.00050 0.00046 -0.00261 -0.00215 2.90045 R14 2.11556 -0.00005 -0.00007 -0.00002 -0.00009 2.11547 R15 2.11551 -0.00033 0.00004 -0.00113 -0.00109 2.11443 R16 2.89610 0.00209 0.00000 0.00479 0.00479 2.90089 R17 2.11222 -0.00030 0.00021 -0.00149 -0.00128 2.11093 R18 2.83546 0.00123 0.00057 0.00117 0.00173 2.83719 R19 2.06488 0.00004 -0.00002 0.00018 0.00016 2.06504 R20 2.53961 0.00018 0.00004 0.00060 0.00062 2.54023 R21 2.06385 0.00036 -0.00005 0.00094 0.00089 2.06474 A1 1.93555 -0.00005 -0.00014 -0.00129 -0.00142 1.93413 A2 1.93186 -0.00053 -0.00040 -0.00052 -0.00092 1.93093 A3 1.95908 -0.00031 0.00039 -0.00135 -0.00096 1.95812 A4 1.88285 0.00038 -0.00016 -0.00362 -0.00380 1.87906 A5 1.87191 0.00065 -0.00006 0.00784 0.00776 1.87967 A6 1.87948 -0.00007 0.00036 -0.00092 -0.00056 1.87892 A7 1.90985 0.00041 0.00056 -0.00064 -0.00008 1.90977 A8 1.90590 0.00027 -0.00016 0.00266 0.00251 1.90841 A9 1.91683 0.00006 -0.00004 -0.00022 -0.00030 1.91653 A10 1.87451 0.00008 -0.00014 0.00313 0.00299 1.87750 A11 1.93047 -0.00022 0.00026 -0.00396 -0.00369 1.92677 A12 1.92567 -0.00058 -0.00048 -0.00083 -0.00130 1.92437 A13 1.90920 -0.00017 -0.00005 -0.00098 -0.00103 1.90817 A14 1.90616 0.00009 -0.00015 0.00125 0.00109 1.90725 A15 1.91923 -0.00028 -0.00018 -0.00258 -0.00276 1.91647 A16 1.87916 0.00010 0.00006 0.00076 0.00082 1.87998 A17 1.92523 0.00007 0.00029 -0.00022 0.00008 1.92531 A18 1.92431 0.00020 0.00003 0.00185 0.00187 1.92619 A19 1.93138 -0.00094 -0.00034 -0.00340 -0.00374 1.92764 A20 1.92258 0.00025 -0.00047 0.00304 0.00258 1.92516 A21 1.91678 -0.00006 0.00018 -0.00042 -0.00028 1.91650 A22 1.88089 -0.00003 0.00007 -0.00005 0.00002 1.88091 A23 1.89790 0.00080 -0.00002 0.00413 0.00413 1.90203 A24 1.91379 -0.00002 0.00059 -0.00330 -0.00270 1.91109 A25 1.92551 -0.00007 -0.00009 -0.00013 -0.00021 1.92530 A26 1.92512 0.00005 -0.00014 0.00028 0.00014 1.92527 A27 1.91663 -0.00049 0.00016 -0.00007 0.00007 1.91671 A28 1.88122 -0.00020 -0.00008 -0.00115 -0.00122 1.88000 A29 1.90522 0.00022 0.00016 -0.00010 0.00007 1.90528 A30 1.90967 0.00051 -0.00002 0.00115 0.00114 1.91082 A31 1.86842 0.00062 -0.00004 0.00297 0.00292 1.87134 A32 1.93571 -0.00036 0.00005 -0.00311 -0.00304 1.93267 A33 1.88116 0.00108 0.00026 0.00113 0.00136 1.88252 A34 1.93596 -0.00016 -0.00012 -0.00193 -0.00204 1.93391 A35 1.88281 -0.00034 -0.00025 0.00066 0.00040 1.88321 A36 1.95633 -0.00075 0.00009 0.00056 0.00067 1.95701 A37 2.09105 0.00049 -0.00019 0.00350 0.00349 2.09454 A38 1.99331 -0.00071 -0.00032 -0.00310 -0.00333 1.98997 A39 2.19883 0.00022 0.00006 -0.00040 -0.00016 2.19867 A40 1.98999 -0.00064 0.00005 -0.00088 -0.00088 1.98910 A41 2.09139 0.00070 -0.00003 0.00240 0.00240 2.09379 A42 2.20176 -0.00006 -0.00018 -0.00134 -0.00149 2.20027 D1 -1.03225 -0.00028 0.00041 -0.01745 -0.01706 -1.04931 D2 1.01497 0.00021 0.00046 -0.01252 -0.01204 1.00293 D3 1.08600 -0.00072 -0.00026 -0.02122 -0.02148 1.06452 D4 -0.99897 -0.00013 -0.00019 -0.00420 -0.00439 -1.00336 D5 1.05365 -0.00006 -0.00023 -0.00313 -0.00336 1.05029 D6 -3.11952 0.00001 0.00032 0.00003 0.00033 -3.11918 D7 3.13421 0.00049 -0.00129 0.00642 0.00514 3.13935 D8 0.00226 -0.00010 0.00203 -0.01277 -0.01075 -0.00848 D9 -1.01888 0.00066 -0.00126 0.00927 0.00805 -1.01083 D10 2.07302 0.00065 0.00093 0.01916 0.02008 2.09310 D11 -2.13209 0.00019 0.00050 0.01888 0.01939 -2.11271 D12 -0.03679 0.00024 0.00009 0.02265 0.02274 -0.01405 D13 -2.09178 -0.00041 0.00002 0.00134 0.00137 -2.09040 D14 2.11501 -0.00014 0.00026 0.00266 0.00293 2.11794 D15 2.08422 -0.00006 0.00002 0.00438 0.00438 2.08860 D16 1.07512 -0.00041 -0.00084 -0.01159 -0.01244 1.06268 D17 -3.09389 -0.00042 -0.00099 -0.01390 -0.01488 -3.10877 D18 -1.04060 0.00028 -0.00052 -0.00973 -0.01026 -1.05086 D19 -1.06575 0.00035 0.00013 -0.00059 -0.00044 -1.06619 D20 3.10341 0.00049 0.00016 0.00247 0.00264 3.10605 D21 1.04726 0.00010 0.00022 -0.00084 -0.00062 1.04664 D22 -2.13734 0.00041 0.00454 0.00260 0.00714 -2.13020 D23 1.00300 0.00031 -0.00142 0.00672 0.00528 1.00827 D24 2.13384 -0.00069 0.00458 -0.00177 0.00283 2.13667 D25 0.00395 -0.00018 0.00194 -0.00517 -0.00321 0.00074 D26 3.13518 0.00046 -0.00161 0.01547 0.01385 -3.13416 D27 -3.13899 -0.00029 -0.00447 -0.00075 -0.00520 3.13899 Item Value Threshold Converged? Maximum Force 0.002862 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.045023 0.001800 NO RMS Displacement 0.009909 0.001200 NO Predicted change in Energy=-7.712300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694843 2.049282 -0.092421 2 1 0 -1.520884 2.590701 -1.054100 3 6 0 -3.153485 1.583514 0.015267 4 1 0 -3.831732 2.472410 -0.024170 5 1 0 -3.400058 0.931070 -0.860515 6 6 0 -1.409581 2.966787 1.103934 7 1 0 -0.357498 3.342114 1.040226 8 1 0 -2.090763 3.853646 1.060087 9 6 0 -3.356579 0.817277 1.318477 10 1 0 -4.128769 1.322365 1.952957 11 1 0 -3.714752 -0.220716 1.106551 12 6 0 -1.620170 2.199670 2.405289 13 1 0 -2.418862 2.687855 3.019256 14 1 0 -0.679319 2.196555 3.010881 15 6 0 -2.034858 0.754339 2.096208 16 1 0 -2.157917 0.166784 3.038256 17 6 0 -0.995515 0.159703 1.190499 18 1 0 -0.464818 -0.747632 1.489245 19 6 0 -0.817167 0.837322 0.043336 20 1 0 -0.119319 0.576588 -0.755932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117238 0.000000 3 C 1.534983 2.196214 0.000000 4 H 2.179447 2.532738 1.118799 0.000000 5 H 2.179019 2.514586 1.119587 1.805974 0.000000 6 C 1.534424 2.193386 2.477870 2.717323 3.459075 7 H 2.177796 2.510835 3.458433 3.736258 4.322397 8 H 2.177327 2.527761 2.715607 2.472731 3.734221 9 C 2.503964 3.484813 1.525360 2.183561 2.182394 10 H 3.261285 4.177574 2.184953 2.306484 2.932534 11 H 3.266566 4.169595 2.182009 2.923207 2.301084 12 C 2.503347 3.482834 2.905668 3.296614 3.929735 13 H 3.257992 4.172293 3.283776 3.362300 4.370544 14 H 3.268557 4.169850 3.933322 4.384671 4.898120 15 C 2.565656 3.682504 2.503831 3.267496 3.261474 16 H 3.682306 4.798807 3.483782 4.182824 4.162626 17 C 2.388609 3.350221 2.839937 3.855925 3.253228 18 H 3.440547 4.327626 3.851725 4.898490 4.117650 19 C 1.502529 2.184930 2.452748 3.430112 2.738076 20 H 2.256402 2.471829 3.288588 4.232213 3.301491 6 7 8 9 10 6 C 0.000000 7 H 1.118843 0.000000 8 H 1.119129 1.807282 0.000000 9 C 2.908130 3.930230 3.299786 0.000000 10 H 3.289217 4.374351 3.370174 1.119802 0.000000 11 H 3.933699 4.895846 4.386333 1.118316 1.808013 12 C 1.525234 2.182410 2.183268 2.471292 2.695800 13 H 2.182867 2.931525 2.303272 2.696483 2.434201 14 H 2.182427 2.302032 2.922965 3.454614 3.712428 15 C 2.504098 3.259634 3.268390 1.534852 2.174312 16 H 3.484483 4.161291 4.184568 2.194896 2.529327 17 C 2.838778 3.249213 3.855098 2.454263 3.427886 18 H 3.852007 4.115721 4.898942 3.292474 4.233728 19 C 2.451621 2.734788 3.428416 2.841654 3.853391 20 H 3.291949 3.306213 4.233630 3.852396 4.895912 11 12 13 14 15 11 H 0.000000 12 C 3.454310 0.000000 13 H 3.714506 1.119459 0.000000 14 H 4.322444 1.118907 1.807611 0.000000 15 C 2.179953 1.535083 2.176686 2.180391 0.000000 16 H 2.511050 2.196006 2.534610 2.511368 1.117057 17 C 2.747001 2.455071 3.429551 2.750006 1.501378 18 H 3.314538 3.295537 4.238136 3.321088 2.255958 19 C 3.262800 2.842468 3.853050 3.266931 2.388293 20 H 4.126944 3.857494 4.898713 4.138450 3.440289 16 17 18 19 20 16 H 0.000000 17 C 2.182987 0.000000 18 H 2.470258 1.092770 0.000000 19 C 3.349145 1.344231 2.174140 0.000000 20 H 4.326624 2.174880 2.629400 1.092613 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 1.283795 -0.008838 0.065581 2 1 0 2.400836 -0.014600 0.085747 3 6 0 0.745255 -1.238911 -0.678104 4 1 0 1.123465 -1.232163 -1.731015 5 1 0 1.130928 -2.167839 -0.186348 6 6 0 0.762493 1.238831 -0.659693 7 1 0 1.158676 2.154341 -0.153048 8 1 0 1.143019 1.240419 -1.712140 9 6 0 -0.779959 -1.226542 -0.661022 10 1 0 -1.182636 -1.198711 -1.705547 11 1 0 -1.170041 -2.152179 -0.169432 12 6 0 -0.762676 1.244649 -0.646791 13 1 0 -1.160170 1.235356 -1.693262 14 1 0 -1.143292 2.170120 -0.146204 15 6 0 -1.281568 0.008135 0.100380 16 1 0 -2.397428 0.014801 0.151646 17 6 0 -0.652862 -0.004773 1.463720 18 1 0 -1.283321 -0.008784 2.356274 19 6 0 0.691223 -0.014206 1.446314 20 1 0 1.345750 -0.030838 2.321025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6149405 2.5405604 2.4967318 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.5179799536 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.683D+00 DiagD=T ESCF= 7.977483 Diff= 0.364D+01 RMSDP= 0.213D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 0.437918 Diff=-0.754D+01 RMSDP= 0.547D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= -0.074614 Diff=-0.513D+00 RMSDP= 0.248D-02. It= 4 PL= 0.159D-02 DiagD=F ESCF= -0.148810 Diff=-0.742D-01 RMSDP= 0.221D-03. It= 5 PL= 0.641D-03 DiagD=F ESCF= -0.127925 Diff= 0.209D-01 RMSDP= 0.970D-04. It= 6 PL= 0.270D-03 DiagD=F ESCF= -0.128038 Diff=-0.112D-03 RMSDP= 0.781D-04. It= 7 PL= 0.208D-04 DiagD=F ESCF= -0.128089 Diff=-0.511D-04 RMSDP= 0.713D-05. It= 8 PL= 0.919D-05 DiagD=F ESCF= -0.128069 Diff= 0.194D-04 RMSDP= 0.380D-05. 3-point extrapolation. It= 9 PL= 0.422D-05 DiagD=F ESCF= -0.128070 Diff=-0.156D-06 RMSDP= 0.395D-05. It= 10 PL= 0.104D-03 DiagD=F ESCF= -0.128102 Diff=-0.320D-04 RMSDP= 0.458D-04. It= 11 PL= 0.504D-04 DiagD=F ESCF= -0.128061 Diff= 0.409D-04 RMSDP= 0.244D-04. It= 12 PL= 0.259D-04 DiagD=F ESCF= -0.128067 Diff=-0.636D-05 RMSDP= 0.260D-04. It= 13 PL= 0.252D-05 DiagD=F ESCF= -0.128072 Diff=-0.489D-05 RMSDP= 0.156D-05. It= 14 PL= 0.115D-05 DiagD=F ESCF= -0.128070 Diff= 0.227D-05 RMSDP= 0.903D-06. 3-point extrapolation. It= 15 PL= 0.653D-06 DiagD=F ESCF= -0.128070 Diff=-0.843D-08 RMSDP= 0.109D-05. It= 16 PL= 0.446D-05 DiagD=F ESCF= -0.128070 Diff=-0.856D-07 RMSDP= 0.278D-05. It= 17 PL= 0.201D-05 DiagD=F ESCF= -0.128070 Diff= 0.120D-06 RMSDP= 0.158D-05. It= 18 PL= 0.113D-05 DiagD=F ESCF= -0.128070 Diff=-0.257D-07 RMSDP= 0.195D-05. It= 19 PL= 0.893D-07 DiagD=F ESCF= -0.128070 Diff=-0.259D-07 RMSDP= 0.695D-07. Energy= -0.004706564504 NIter= 20. Dipole moment= -0.000601 -0.002008 -0.091729 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177418 -0.000194144 -0.000079926 2 1 -0.000027012 -0.000191231 -0.000223379 3 6 -0.000056958 -0.000523664 -0.000461799 4 1 0.000040664 0.000277769 0.000124200 5 1 0.000105952 0.000157697 0.000247671 6 6 -0.000052561 0.000159702 0.000157779 7 1 0.000057079 0.000116736 0.000075522 8 1 -0.000000489 0.000086281 0.000056493 9 6 -0.000244666 -0.000012214 0.000084105 10 1 -0.000193586 -0.000201555 -0.000505674 11 1 -0.000123084 -0.000250716 -0.000021428 12 6 0.000575511 0.000034270 0.000411936 13 1 0.000199471 0.000066003 0.000106485 14 1 -0.000054388 -0.000031670 -0.000034327 15 6 -0.000073967 0.000349176 0.000186308 16 1 0.000074599 -0.000097499 0.000206982 17 6 0.000106819 -0.000068868 -0.000312053 18 1 -0.000076286 0.000191718 0.000077295 19 6 -0.000524927 -0.000049211 -0.000300500 20 1 0.000090410 0.000181420 0.000204311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575511 RMS 0.000216287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000710404 RMS 0.000210318 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2780942E-06 0.1937952E-03 0.1434990E-02 Update second derivatives using D2CorL and points 8 9 Trust test= 1.00D+00 RLast= 6.03D-02 DXMaxT set to 7.02D-01 RFO step: Lambda= 3.34700968D-06. Quartic linear search produced a step of 0.00306. Iteration 1 RMS(Cart)= 0.00455528 RMS(Int)= 0.00001226 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11127 0.00010 0.00000 0.00028 0.00029 2.11156 R2 2.90070 0.00001 0.00001 -0.00016 -0.00015 2.90055 R3 2.89964 0.00061 -0.00001 0.00067 0.00067 2.90031 R4 2.83937 -0.00044 0.00002 -0.00078 -0.00076 2.83860 R5 2.11422 0.00019 0.00000 0.00074 0.00075 2.11497 R6 2.11571 -0.00031 -0.00001 -0.00135 -0.00135 2.11436 R7 2.88251 0.00005 -0.00002 -0.00040 -0.00042 2.88210 R8 2.11431 0.00009 0.00000 0.00000 -0.00001 2.11430 R9 2.11485 0.00007 0.00000 0.00031 0.00031 2.11515 R10 2.88227 0.00018 0.00000 0.00073 0.00072 2.88300 R11 2.11612 -0.00024 -0.00001 -0.00111 -0.00111 2.11501 R12 2.11331 0.00028 0.00000 0.00077 0.00076 2.11407 R13 2.90045 0.00065 -0.00001 0.00046 0.00045 2.90090 R14 2.11547 -0.00006 0.00000 -0.00029 -0.00029 2.11519 R15 2.11443 -0.00006 0.00000 -0.00023 -0.00023 2.11420 R16 2.90089 0.00031 0.00001 -0.00102 -0.00101 2.89988 R17 2.11093 0.00022 0.00000 0.00054 0.00054 2.11147 R18 2.83719 0.00012 0.00001 0.00067 0.00067 2.83786 R19 2.06504 -0.00018 0.00000 -0.00051 -0.00051 2.06453 R20 2.54023 -0.00008 0.00000 -0.00013 -0.00012 2.54010 R21 2.06474 -0.00014 0.00000 -0.00026 -0.00025 2.06448 A1 1.93413 -0.00009 0.00000 -0.00091 -0.00091 1.93322 A2 1.93093 0.00008 0.00000 0.00225 0.00225 1.93318 A3 1.95812 -0.00007 0.00000 -0.00121 -0.00122 1.95690 A4 1.87906 0.00042 -0.00001 -0.00140 -0.00141 1.87764 A5 1.87967 -0.00018 0.00002 0.00060 0.00062 1.88030 A6 1.87892 -0.00015 0.00000 0.00065 0.00065 1.87957 A7 1.90977 -0.00010 0.00000 -0.00268 -0.00268 1.90710 A8 1.90841 -0.00003 0.00001 0.00090 0.00091 1.90931 A9 1.91653 0.00018 0.00000 0.00003 0.00002 1.91655 A10 1.87750 0.00011 0.00001 0.00185 0.00186 1.87936 A11 1.92677 -0.00011 -0.00001 -0.00087 -0.00088 1.92589 A12 1.92437 -0.00005 0.00000 0.00079 0.00079 1.92516 A13 1.90817 0.00002 0.00000 0.00073 0.00073 1.90889 A14 1.90725 0.00011 0.00000 0.00031 0.00031 1.90756 A15 1.91647 0.00005 -0.00001 -0.00049 -0.00050 1.91597 A16 1.87998 -0.00010 0.00000 -0.00075 -0.00075 1.87924 A17 1.92531 -0.00007 0.00000 -0.00006 -0.00006 1.92525 A18 1.92619 -0.00002 0.00001 0.00027 0.00027 1.92646 A19 1.92764 -0.00026 -0.00001 -0.00132 -0.00133 1.92631 A20 1.92516 0.00008 0.00001 -0.00013 -0.00012 1.92504 A21 1.91650 -0.00026 0.00000 0.00028 0.00027 1.91677 A22 1.88091 -0.00006 0.00000 -0.00075 -0.00075 1.88017 A23 1.90203 0.00043 0.00001 0.00363 0.00365 1.90568 A24 1.91109 0.00009 -0.00001 -0.00169 -0.00170 1.90940 A25 1.92530 -0.00006 0.00000 0.00008 0.00008 1.92538 A26 1.92527 0.00011 0.00000 0.00002 0.00002 1.92528 A27 1.91671 -0.00021 0.00000 0.00047 0.00046 1.91717 A28 1.88000 0.00000 0.00000 -0.00025 -0.00025 1.87975 A29 1.90528 0.00004 0.00000 0.00031 0.00032 1.90560 A30 1.91082 0.00013 0.00000 -0.00065 -0.00064 1.91017 A31 1.87134 0.00071 0.00001 0.00370 0.00371 1.87505 A32 1.93267 0.00009 -0.00001 0.00040 0.00040 1.93307 A33 1.88252 -0.00032 0.00000 -0.00272 -0.00271 1.87980 A34 1.93391 -0.00018 -0.00001 -0.00081 -0.00082 1.93309 A35 1.88321 -0.00029 0.00000 -0.00120 -0.00119 1.88202 A36 1.95701 0.00000 0.00000 0.00068 0.00068 1.95769 A37 2.09454 -0.00016 0.00001 -0.00015 -0.00014 2.09439 A38 1.98997 0.00012 -0.00001 -0.00034 -0.00035 1.98962 A39 2.19867 0.00005 0.00000 0.00050 0.00050 2.19917 A40 1.98910 -0.00001 0.00000 0.00060 0.00059 1.98970 A41 2.09379 0.00000 0.00001 -0.00017 -0.00018 2.09361 A42 2.20027 0.00002 0.00000 -0.00038 -0.00040 2.19988 D1 -1.04931 -0.00013 -0.00005 -0.00879 -0.00884 -1.05816 D2 1.00293 -0.00007 -0.00004 -0.00759 -0.00763 0.99530 D3 1.06452 0.00018 -0.00007 -0.00747 -0.00753 1.05698 D4 -1.00336 0.00008 -0.00001 0.00288 0.00287 -1.00049 D5 1.05029 0.00004 -0.00001 0.00258 0.00257 1.05286 D6 -3.11918 -0.00012 0.00000 0.00353 0.00353 -3.11565 D7 3.13935 0.00001 0.00002 0.00207 0.00209 3.14144 D8 -0.00848 0.00025 -0.00003 0.00951 0.00948 0.00100 D9 -1.01083 -0.00027 0.00002 0.00057 0.00060 -1.01023 D10 2.09310 0.00024 0.00006 0.01032 0.01038 2.10347 D11 -2.11271 0.00005 0.00006 0.00848 0.00854 -2.10417 D12 -0.01405 0.00032 0.00007 0.01418 0.01425 0.00020 D13 -2.09040 -0.00014 0.00000 -0.00503 -0.00502 -2.09542 D14 2.11794 -0.00016 0.00001 -0.00478 -0.00477 2.11317 D15 2.08860 -0.00016 0.00001 -0.00558 -0.00557 2.08304 D16 1.06268 -0.00016 -0.00004 -0.00614 -0.00618 1.05651 D17 -3.10877 0.00012 -0.00005 -0.00457 -0.00461 -3.11338 D18 -1.05086 0.00006 -0.00003 -0.00696 -0.00700 -1.05786 D19 -1.06619 0.00040 0.00000 0.00509 0.00509 -1.06110 D20 3.10605 -0.00005 0.00001 0.00275 0.00276 3.10881 D21 1.04664 0.00021 0.00000 0.00568 0.00568 1.05232 D22 -2.13020 0.00018 0.00002 -0.00001 0.00001 -2.13019 D23 1.00827 0.00013 0.00002 0.00159 0.00161 1.00988 D24 2.13667 -0.00034 0.00001 -0.00233 -0.00233 2.13434 D25 0.00074 0.00006 -0.00001 -0.00024 -0.00025 0.00050 D26 -3.13416 -0.00019 0.00004 -0.00821 -0.00817 3.14086 D27 3.13899 0.00000 -0.00002 0.00148 0.00146 3.14045 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.013979 0.001800 NO RMS Displacement 0.004554 0.001200 NO Predicted change in Energy=-1.296888D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694990 2.048174 -0.092873 2 1 0 -1.520945 2.586407 -1.056497 3 6 0 -3.154244 1.584812 0.015775 4 1 0 -3.828623 2.477393 -0.017484 5 1 0 -3.404640 0.936893 -0.861366 6 6 0 -1.410184 2.967258 1.102831 7 1 0 -0.359040 3.345073 1.038398 8 1 0 -2.092933 3.853128 1.059266 9 6 0 -3.356735 0.815420 1.316961 10 1 0 -4.134547 1.314967 1.947911 11 1 0 -3.708794 -0.224499 1.102121 12 6 0 -1.618138 2.199805 2.404860 13 1 0 -2.413447 2.689428 3.021791 14 1 0 -0.675404 2.194403 3.007274 15 6 0 -2.036132 0.755670 2.097303 16 1 0 -2.159752 0.169746 3.040627 17 6 0 -0.997185 0.159147 1.191792 18 1 0 -0.466488 -0.747391 1.491971 19 6 0 -0.818613 0.835927 0.044246 20 1 0 -0.116057 0.577873 -0.751574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117389 0.000000 3 C 1.534905 2.195593 0.000000 4 H 2.177683 2.533142 1.119193 0.000000 5 H 2.179089 2.511430 1.118871 1.806942 0.000000 6 C 1.534777 2.195453 2.476812 2.709967 3.458079 7 H 2.178642 2.512803 3.457954 3.729042 4.322512 8 H 2.177991 2.531443 2.713027 2.462653 3.730125 9 C 2.503740 3.484225 1.525140 2.183019 2.182237 10 H 3.264021 4.180185 2.183337 2.303824 2.927071 11 H 3.263198 4.165034 2.182035 2.927131 2.301439 12 C 2.503512 3.484236 2.906127 3.291056 3.931256 13 H 3.260141 4.176076 3.287110 3.359297 4.374100 14 H 3.266780 4.169273 3.932597 4.378588 4.898616 15 C 2.565895 3.682862 2.504079 3.263385 3.264871 16 H 3.682842 4.799454 3.484417 4.178805 4.166991 17 C 2.388665 3.349734 2.840500 3.854044 3.258249 18 H 3.440368 4.326751 3.852578 4.897105 4.124045 19 C 1.502125 2.183824 2.452919 3.429049 2.741872 20 H 2.255815 2.470000 3.291403 4.234408 3.309944 6 7 8 9 10 6 C 0.000000 7 H 1.118838 0.000000 8 H 1.119291 1.806914 0.000000 9 C 2.909522 3.932291 3.300193 0.000000 10 H 3.296419 4.382122 3.376409 1.119212 0.000000 11 H 3.933309 4.895585 4.386330 1.118720 1.807369 12 C 1.525617 2.182701 2.183926 2.474423 2.706299 13 H 2.183148 2.929899 2.304004 2.703358 2.450416 14 H 2.182683 2.302303 2.924977 3.456630 3.723080 15 C 2.504377 3.261737 3.267261 1.535089 2.176804 16 H 3.484678 4.163435 4.183009 2.195608 2.530884 17 C 2.839713 3.252828 3.855350 2.452313 3.427926 18 H 3.852350 4.118924 4.898707 3.290370 4.232713 19 C 2.452168 2.737765 3.428944 2.839417 3.853419 20 H 3.289794 3.304609 4.232550 3.851917 4.896815 11 12 13 14 15 11 H 0.000000 12 C 3.456186 0.000000 13 H 3.722099 1.119308 0.000000 14 H 4.322286 1.118785 1.807223 0.000000 15 C 2.179201 1.534548 2.176342 2.179354 0.000000 16 H 2.512522 2.195151 2.532492 2.510705 1.117341 17 C 2.740081 2.453856 3.428851 2.746232 1.501733 18 H 3.307256 3.293270 4.235885 3.315711 2.255970 19 C 3.255264 2.841109 3.852886 3.262744 2.388270 20 H 4.121619 3.853569 4.896423 4.129768 3.440117 16 17 18 19 20 16 H 0.000000 17 C 2.184003 0.000000 18 H 2.471157 1.092500 0.000000 19 C 3.349739 1.344165 2.174119 0.000000 20 H 4.327130 2.174486 2.629186 1.092478 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 1.283010 -0.012593 0.079019 2 1 0 2.399832 -0.023752 0.112781 3 6 0 0.748889 -1.241652 -0.669353 4 1 0 1.134525 -1.230769 -1.719953 5 1 0 1.130262 -2.171190 -0.177024 6 6 0 0.773312 1.234999 -0.655326 7 1 0 1.168646 2.151062 -0.149026 8 1 0 1.163118 1.231669 -1.704541 9 6 0 -0.776177 -1.227586 -0.664120 10 1 0 -1.169189 -1.209731 -1.711907 11 1 0 -1.171054 -2.149195 -0.167891 12 6 0 -0.752260 1.246706 -0.655431 13 1 0 -1.140869 1.240513 -1.705095 14 1 0 -1.133540 2.172914 -0.156990 15 6 0 -1.282756 0.012289 0.085938 16 1 0 -2.399379 0.023016 0.124486 17 6 0 -0.668585 -0.000325 1.456279 18 1 0 -1.308535 0.000422 2.341729 19 6 0 0.675509 -0.013718 1.452817 20 1 0 1.320531 -0.023679 2.334495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6150136 2.5414931 2.4956931 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.5174760342 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.682D+00 DiagD=T ESCF= 7.858398 Diff= 0.352D+01 RMSDP= 0.213D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 0.415427 Diff=-0.744D+01 RMSDP= 0.534D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= -0.079596 Diff=-0.495D+00 RMSDP= 0.236D-02. It= 4 PL= 0.157D-02 DiagD=F ESCF= -0.148053 Diff=-0.685D-01 RMSDP= 0.172D-03. It= 5 PL= 0.632D-03 DiagD=F ESCF= -0.128416 Diff= 0.196D-01 RMSDP= 0.670D-04. It= 6 PL= 0.265D-03 DiagD=F ESCF= -0.128473 Diff=-0.573D-04 RMSDP= 0.486D-04. It= 7 PL= 0.205D-04 DiagD=F ESCF= -0.128494 Diff=-0.211D-04 RMSDP= 0.264D-05. It= 8 PL= 0.845D-05 DiagD=F ESCF= -0.128486 Diff= 0.849D-05 RMSDP= 0.118D-05. It= 9 PL= 0.377D-05 DiagD=F ESCF= -0.128486 Diff=-0.167D-07 RMSDP= 0.105D-05. It= 10 PL= 0.369D-06 DiagD=F ESCF= -0.128486 Diff=-0.882D-08 RMSDP= 0.651D-07. Energy= -0.004721854125 NIter= 11. Dipole moment= -0.000069 0.000281 -0.091523 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075564 -0.000056638 -0.000140398 2 1 0.000007355 -0.000023195 -0.000010176 3 6 -0.000006766 0.000019299 -0.000189951 4 1 -0.000046452 0.000022411 -0.000027629 5 1 -0.000016455 -0.000020064 -0.000027358 6 6 0.000030440 0.000016037 0.000128357 7 1 0.000053282 0.000039545 0.000045981 8 1 0.000025686 -0.000050837 0.000055114 9 6 -0.000151671 -0.000243790 0.000138401 10 1 -0.000171122 -0.000046786 -0.000079045 11 1 -0.000085585 -0.000092422 0.000001106 12 6 0.000273442 0.000363418 0.000119084 13 1 0.000093629 0.000112035 0.000095052 14 1 0.000050717 0.000008006 0.000003058 15 6 -0.000236700 -0.000098187 -0.000065929 16 1 0.000060891 -0.000071462 -0.000008935 17 6 0.000079957 0.000004671 -0.000095608 18 1 -0.000003978 0.000032765 0.000085299 19 6 0.000005067 0.000103697 -0.000004647 20 1 -0.000037302 -0.000018503 -0.000021776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363418 RMS 0.000102157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000508629 RMS 0.000120413 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4664010E-05 0.4677475E-04 0.9971213E-01 Update second derivatives using D2CorL and points 9 10 Trust test= 1.18D+00 RLast= 3.33D-02 DXMaxT set to 7.02D-01 RFO step: Lambda= 7.11432351D-07. Quartic linear search produced a step of 0.22087. Iteration 1 RMS(Cart)= 0.00200951 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11156 0.00000 0.00006 -0.00007 -0.00001 2.11155 R2 2.90055 0.00019 -0.00003 0.00056 0.00053 2.90108 R3 2.90031 0.00027 0.00015 0.00064 0.00079 2.90110 R4 2.83860 -0.00010 -0.00017 -0.00029 -0.00046 2.83814 R5 2.11497 0.00005 0.00016 0.00015 0.00031 2.11528 R6 2.11436 0.00004 -0.00030 -0.00004 -0.00034 2.11402 R7 2.88210 0.00023 -0.00009 0.00106 0.00097 2.88306 R8 2.11430 0.00006 0.00000 0.00011 0.00010 2.11440 R9 2.11515 -0.00006 0.00007 -0.00026 -0.00020 2.11496 R10 2.88300 -0.00005 0.00016 -0.00034 -0.00018 2.88282 R11 2.11501 0.00005 -0.00025 0.00015 -0.00010 2.11491 R12 2.11407 0.00011 0.00017 0.00028 0.00045 2.11452 R13 2.90090 0.00032 0.00010 0.00063 0.00073 2.90162 R14 2.11519 0.00003 -0.00006 0.00005 -0.00001 2.11517 R15 2.11420 0.00004 -0.00005 0.00004 -0.00001 2.11419 R16 2.89988 0.00051 -0.00022 0.00108 0.00085 2.90073 R17 2.11147 0.00002 0.00012 0.00004 0.00015 2.11162 R18 2.83786 0.00007 0.00015 0.00064 0.00078 2.83865 R19 2.06453 -0.00001 -0.00011 -0.00002 -0.00013 2.06440 R20 2.54010 0.00002 -0.00003 0.00006 0.00004 2.54014 R21 2.06448 0.00000 -0.00006 -0.00001 -0.00007 2.06442 A1 1.93322 -0.00007 -0.00020 -0.00021 -0.00041 1.93281 A2 1.93318 -0.00001 0.00050 0.00028 0.00078 1.93396 A3 1.95690 -0.00003 -0.00027 -0.00024 -0.00051 1.95639 A4 1.87764 0.00031 -0.00031 0.00089 0.00058 1.87823 A5 1.88030 -0.00002 0.00014 -0.00034 -0.00020 1.88010 A6 1.87957 -0.00017 0.00014 -0.00036 -0.00021 1.87936 A7 1.90710 0.00005 -0.00059 0.00020 -0.00040 1.90670 A8 1.90931 0.00000 0.00020 -0.00004 0.00016 1.90947 A9 1.91655 0.00004 0.00000 -0.00004 -0.00004 1.91652 A10 1.87936 -0.00001 0.00041 -0.00016 0.00025 1.87961 A11 1.92589 -0.00006 -0.00019 0.00009 -0.00011 1.92578 A12 1.92516 -0.00001 0.00017 -0.00005 0.00013 1.92528 A13 1.90889 -0.00001 0.00016 0.00031 0.00047 1.90937 A14 1.90756 0.00004 0.00007 0.00013 0.00020 1.90777 A15 1.91597 0.00008 -0.00011 0.00045 0.00034 1.91631 A16 1.87924 -0.00001 -0.00017 -0.00005 -0.00021 1.87902 A17 1.92525 -0.00003 -0.00001 -0.00028 -0.00030 1.92496 A18 1.92646 -0.00007 0.00006 -0.00057 -0.00051 1.92595 A19 1.92631 -0.00005 -0.00029 -0.00002 -0.00032 1.92599 A20 1.92504 0.00005 -0.00003 0.00021 0.00019 1.92522 A21 1.91677 -0.00019 0.00006 -0.00040 -0.00034 1.91643 A22 1.88017 -0.00006 -0.00017 -0.00069 -0.00086 1.87931 A23 1.90568 0.00020 0.00081 0.00094 0.00174 1.90743 A24 1.90940 0.00007 -0.00038 -0.00003 -0.00040 1.90899 A25 1.92538 -0.00001 0.00002 0.00020 0.00022 1.92560 A26 1.92528 -0.00001 0.00000 -0.00044 -0.00044 1.92485 A27 1.91717 -0.00016 0.00010 -0.00044 -0.00034 1.91683 A28 1.87975 0.00000 -0.00006 -0.00020 -0.00025 1.87950 A29 1.90560 0.00011 0.00007 0.00114 0.00121 1.90681 A30 1.91017 0.00008 -0.00014 -0.00024 -0.00038 1.90979 A31 1.87505 0.00041 0.00082 0.00147 0.00229 1.87734 A32 1.93307 -0.00003 0.00009 0.00020 0.00029 1.93336 A33 1.87980 -0.00001 -0.00060 0.00025 -0.00035 1.87946 A34 1.93309 -0.00004 -0.00018 0.00005 -0.00013 1.93296 A35 1.88202 -0.00025 -0.00026 -0.00137 -0.00164 1.88038 A36 1.95769 -0.00006 0.00015 -0.00055 -0.00040 1.95729 A37 2.09439 -0.00010 -0.00003 -0.00044 -0.00047 2.09392 A38 1.98962 0.00004 -0.00008 0.00008 0.00001 1.98963 A39 2.19917 0.00006 0.00011 0.00036 0.00047 2.19964 A40 1.98970 -0.00004 0.00013 -0.00006 0.00007 1.98977 A41 2.09361 0.00001 -0.00004 0.00007 0.00003 2.09364 A42 2.19988 0.00003 -0.00009 -0.00001 -0.00010 2.19978 D1 -1.05816 -0.00001 -0.00195 0.00086 -0.00109 -1.05925 D2 0.99530 0.00000 -0.00168 0.00076 -0.00092 0.99438 D3 1.05698 0.00013 -0.00166 0.00164 -0.00002 1.05696 D4 -1.00049 0.00002 0.00063 0.00125 0.00189 -0.99860 D5 1.05286 0.00003 0.00057 0.00146 0.00202 1.05488 D6 -3.11565 -0.00009 0.00078 0.00078 0.00156 -3.11409 D7 3.14144 0.00001 0.00046 -0.00007 0.00039 -3.14136 D8 0.00100 -0.00002 0.00209 -0.00348 -0.00139 -0.00039 D9 -1.01023 -0.00011 0.00013 -0.00072 -0.00059 -1.01082 D10 2.10347 0.00009 0.00229 -0.00037 0.00192 2.10539 D11 -2.10417 0.00000 0.00189 -0.00111 0.00078 -2.10339 D12 0.00020 0.00004 0.00315 -0.00064 0.00251 0.00270 D13 -2.09542 -0.00010 -0.00111 -0.00315 -0.00426 -2.09968 D14 2.11317 -0.00008 -0.00105 -0.00276 -0.00381 2.10936 D15 2.08304 -0.00012 -0.00123 -0.00365 -0.00488 2.07816 D16 1.05651 -0.00010 -0.00136 0.00028 -0.00109 1.05542 D17 -3.11338 0.00009 -0.00102 0.00139 0.00037 -3.11301 D18 -1.05786 -0.00004 -0.00155 -0.00004 -0.00159 -1.05945 D19 -1.06110 0.00011 0.00112 0.00153 0.00265 -1.05845 D20 3.10881 -0.00008 0.00061 0.00032 0.00093 3.10974 D21 1.05232 0.00007 0.00125 0.00222 0.00348 1.05580 D22 -2.13019 0.00013 0.00000 0.00014 0.00015 -2.13004 D23 1.00988 0.00011 0.00035 -0.00012 0.00024 1.01012 D24 2.13434 -0.00022 -0.00051 -0.00100 -0.00152 2.13283 D25 0.00050 0.00003 -0.00005 0.00031 0.00026 0.00076 D26 3.14086 0.00006 -0.00180 0.00396 0.00216 -3.14017 D27 3.14045 0.00001 0.00032 0.00003 0.00036 3.14081 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008649 0.001800 NO RMS Displacement 0.002009 0.001200 NO Predicted change in Energy=-3.270615D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694994 2.048363 -0.092801 2 1 0 -1.520615 2.585817 -1.056796 3 6 0 -3.154444 1.584428 0.014744 4 1 0 -3.828828 2.477199 -0.018825 5 1 0 -3.404097 0.936567 -0.862420 6 6 0 -1.410407 2.967653 1.103335 7 1 0 -0.359790 3.347065 1.038746 8 1 0 -2.094208 3.852631 1.060803 9 6 0 -3.357749 0.814923 1.316337 10 1 0 -4.137673 1.313403 1.945431 11 1 0 -3.708563 -0.225676 1.101522 12 6 0 -1.616590 2.200056 2.405447 13 1 0 -2.408871 2.691169 3.025071 14 1 0 -0.672078 2.192599 3.005039 15 6 0 -2.037234 0.756258 2.097667 16 1 0 -2.160615 0.170191 3.041031 17 6 0 -0.997479 0.159755 1.192381 18 1 0 -0.466832 -0.746462 1.493367 19 6 0 -0.818709 0.836402 0.044765 20 1 0 -0.117112 0.577295 -0.751512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117385 0.000000 3 C 1.535186 2.195535 0.000000 4 H 2.177756 2.533186 1.119358 0.000000 5 H 2.179320 2.511038 1.118690 1.807097 0.000000 6 C 1.535196 2.196386 2.477904 2.710820 3.458945 7 H 2.179402 2.513624 3.459127 3.729523 4.323509 8 H 2.178430 2.533387 2.713500 2.462989 3.730687 9 C 2.504356 3.484664 1.525652 2.183514 2.182642 10 H 3.265155 4.181076 2.183517 2.303933 2.926460 11 H 3.263759 4.165327 2.182799 2.928340 2.302299 12 C 2.504077 3.484989 2.908513 3.293615 3.933261 13 H 3.262506 4.178724 3.292844 3.365614 4.379690 14 H 3.265544 4.168110 3.933685 4.380619 4.898855 15 C 2.566090 3.683045 2.504514 3.263585 3.265416 16 H 3.683102 4.799691 3.485136 4.179466 4.167794 17 C 2.388527 3.349365 2.840602 3.854102 3.258443 18 H 3.440255 4.326415 3.852613 4.897115 4.124299 19 C 1.501881 2.183245 2.452774 3.428859 2.741760 20 H 2.255583 2.469247 3.290418 4.233592 3.308420 6 7 8 9 10 6 C 0.000000 7 H 1.118893 0.000000 8 H 1.119186 1.806734 0.000000 9 C 2.910628 3.934025 3.299924 0.000000 10 H 3.299037 4.385232 3.377276 1.119162 0.000000 11 H 3.934320 4.897213 4.386386 1.118955 1.806953 12 C 1.525520 2.182441 2.183389 2.477173 2.711757 13 H 2.183218 2.928211 2.303552 2.709325 2.460207 14 H 2.182273 2.301440 2.925442 3.458690 3.729088 15 C 2.504371 3.263037 3.265862 1.535474 2.178401 16 H 3.484720 4.164690 4.181635 2.196219 2.532988 17 C 2.839495 3.254104 3.854537 2.452648 3.429111 18 H 3.851896 4.120084 4.897664 3.290390 4.233494 19 C 2.452123 2.738983 3.428828 2.839732 3.854293 20 H 3.290423 3.306893 4.233346 3.851519 4.896965 11 12 13 14 15 11 H 0.000000 12 C 3.458431 0.000000 13 H 3.727898 1.119301 0.000000 14 H 4.323386 1.118780 1.807048 0.000000 15 C 2.179413 1.534999 2.177630 2.179460 0.000000 16 H 2.512876 2.195514 2.533222 2.511408 1.117422 17 C 2.739852 2.453090 3.429115 2.743003 1.502147 18 H 3.306597 3.291777 4.234966 3.311398 2.255993 19 C 3.255150 2.840595 3.853698 3.259446 2.388646 20 H 4.120318 3.853333 4.897264 4.126605 3.440453 16 17 18 19 20 16 H 0.000000 17 C 2.184147 0.000000 18 H 2.470712 1.092432 0.000000 19 C 3.349949 1.344185 2.174333 0.000000 20 H 4.327242 2.174421 2.629471 1.092444 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 1.283052 -0.005473 0.080004 2 1 0 2.399862 -0.010999 0.115436 3 6 0 0.756583 -1.240595 -0.664375 4 1 0 1.143271 -1.230973 -1.714775 5 1 0 1.142651 -2.166032 -0.168405 6 6 0 0.767015 1.237280 -0.658979 7 1 0 1.158013 2.157434 -0.156626 8 1 0 1.156111 1.231974 -1.708338 9 6 0 -0.769055 -1.235015 -0.660864 10 1 0 -1.160649 -1.225386 -1.709236 11 1 0 -1.159615 -2.156645 -0.160743 12 6 0 -0.758498 1.242135 -0.658881 13 1 0 -1.147440 1.234786 -1.708407 14 1 0 -1.143405 2.166710 -0.160208 15 6 0 -1.283012 0.005471 0.083931 16 1 0 -2.399777 0.010531 0.121911 17 6 0 -0.669840 0.001028 1.455225 18 1 0 -1.310953 0.001647 2.339749 19 6 0 0.674329 -0.005250 1.452995 20 1 0 1.318486 -0.010534 2.335303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6138447 2.5420990 2.4936790 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.4864132259 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.683D+00 DiagD=T ESCF= 7.857413 Diff= 0.352D+01 RMSDP= 0.213D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 0.415220 Diff=-0.744D+01 RMSDP= 0.534D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= -0.079707 Diff=-0.495D+00 RMSDP= 0.236D-02. It= 4 PL= 0.157D-02 DiagD=F ESCF= -0.148133 Diff=-0.684D-01 RMSDP= 0.171D-03. It= 5 PL= 0.631D-03 DiagD=F ESCF= -0.128501 Diff= 0.196D-01 RMSDP= 0.669D-04. It= 6 PL= 0.265D-03 DiagD=F ESCF= -0.128558 Diff=-0.572D-04 RMSDP= 0.486D-04. It= 7 PL= 0.203D-04 DiagD=F ESCF= -0.128579 Diff=-0.211D-04 RMSDP= 0.264D-05. It= 8 PL= 0.837D-05 DiagD=F ESCF= -0.128571 Diff= 0.848D-05 RMSDP= 0.117D-05. It= 9 PL= 0.374D-05 DiagD=F ESCF= -0.128571 Diff=-0.167D-07 RMSDP= 0.104D-05. It= 10 PL= 0.323D-06 DiagD=F ESCF= -0.128571 Diff=-0.874D-08 RMSDP= 0.614D-07. Energy= -0.004724990537 NIter= 11. Dipole moment= -0.000113 -0.000444 -0.091210 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076770 0.000054750 0.000051375 2 1 0.000003153 0.000072053 0.000054878 3 6 0.000115914 0.000137646 0.000266615 4 1 0.000003341 -0.000088176 -0.000017556 5 1 -0.000023980 -0.000067138 -0.000070589 6 6 -0.000076456 -0.000076780 -0.000101681 7 1 0.000017392 -0.000012970 -0.000025129 8 1 -0.000026445 -0.000005076 -0.000021413 9 6 0.000234728 -0.000057124 -0.000001655 10 1 -0.000009818 0.000006167 0.000008773 11 1 0.000009559 0.000045940 -0.000013235 12 6 -0.000043032 0.000029913 -0.000043163 13 1 0.000050231 0.000006374 0.000026413 14 1 0.000047817 -0.000030825 0.000044826 15 6 -0.000132249 0.000063629 -0.000198111 16 1 0.000006887 -0.000006810 -0.000081417 17 6 -0.000153598 0.000058623 0.000003299 18 1 0.000020950 -0.000001346 0.000056222 19 6 -0.000012639 -0.000141334 0.000069912 20 1 0.000045014 0.000012483 -0.000008362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266615 RMS 0.000078020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000263543 RMS 0.000055932 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2584807E-06 0.8112443E-05 0.3186226E-01 Update second derivatives using D2CorL and points 10 11 Trust test= 9.59D-01 RLast= 1.16D-02 DXMaxT set to 7.02D-01 RFO step: Lambda= 1.67401674D-07. Quartic linear search produced a step of -0.03856. Iteration 1 RMS(Cart)= 0.00111059 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11155 -0.00001 0.00000 -0.00003 -0.00003 2.11152 R2 2.90108 -0.00011 -0.00002 -0.00023 -0.00025 2.90083 R3 2.90110 -0.00017 -0.00003 -0.00027 -0.00030 2.90080 R4 2.83814 0.00010 0.00002 0.00019 0.00021 2.83835 R5 2.11528 -0.00007 -0.00001 -0.00009 -0.00010 2.11518 R6 2.11402 0.00010 0.00001 0.00015 0.00016 2.11418 R7 2.88306 -0.00016 -0.00004 -0.00024 -0.00028 2.88279 R8 2.11440 0.00001 0.00000 0.00006 0.00005 2.11445 R9 2.11496 0.00001 0.00001 -0.00002 -0.00001 2.11495 R10 2.88282 -0.00001 0.00001 -0.00007 -0.00006 2.88275 R11 2.11491 0.00001 0.00000 0.00002 0.00003 2.11494 R12 2.11452 -0.00004 -0.00002 0.00001 0.00000 2.11451 R13 2.90162 -0.00026 -0.00003 -0.00063 -0.00066 2.90096 R14 2.11517 -0.00002 0.00000 -0.00004 -0.00004 2.11513 R15 2.11419 0.00006 0.00000 0.00015 0.00015 2.11434 R16 2.90073 0.00000 -0.00003 -0.00009 -0.00013 2.90060 R17 2.11162 -0.00007 -0.00001 -0.00008 -0.00009 2.11153 R18 2.83865 -0.00017 -0.00003 -0.00027 -0.00030 2.83835 R19 2.06440 0.00003 0.00000 0.00004 0.00004 2.06444 R20 2.54014 -0.00007 0.00000 -0.00008 -0.00008 2.54006 R21 2.06442 0.00003 0.00000 0.00006 0.00006 2.06448 A1 1.93281 0.00004 0.00002 0.00013 0.00015 1.93296 A2 1.93396 -0.00007 -0.00003 -0.00037 -0.00040 1.93356 A3 1.95639 0.00005 0.00002 0.00034 0.00036 1.95675 A4 1.87823 0.00001 -0.00002 -0.00009 -0.00012 1.87811 A5 1.88010 -0.00005 0.00001 -0.00024 -0.00023 1.87986 A6 1.87936 0.00001 0.00001 0.00022 0.00023 1.87959 A7 1.90670 0.00005 0.00002 0.00037 0.00038 1.90708 A8 1.90947 -0.00001 -0.00001 -0.00010 -0.00010 1.90937 A9 1.91652 0.00002 0.00000 0.00001 0.00001 1.91653 A10 1.87961 -0.00003 -0.00001 -0.00011 -0.00012 1.87949 A11 1.92578 -0.00002 0.00000 0.00004 0.00004 1.92583 A12 1.92528 -0.00002 0.00000 -0.00021 -0.00021 1.92507 A13 1.90937 -0.00004 -0.00002 -0.00014 -0.00016 1.90921 A14 1.90777 -0.00004 -0.00001 -0.00014 -0.00015 1.90761 A15 1.91631 0.00000 -0.00001 0.00012 0.00010 1.91641 A16 1.87902 0.00003 0.00001 0.00013 0.00014 1.87916 A17 1.92496 0.00003 0.00001 0.00001 0.00003 1.92498 A18 1.92595 0.00001 0.00002 0.00002 0.00004 1.92599 A19 1.92599 -0.00001 0.00001 -0.00006 -0.00005 1.92594 A20 1.92522 -0.00003 -0.00001 -0.00012 -0.00013 1.92510 A21 1.91643 0.00000 0.00001 0.00000 0.00002 1.91644 A22 1.87931 0.00001 0.00003 -0.00011 -0.00008 1.87923 A23 1.90743 0.00000 -0.00007 0.00020 0.00013 1.90756 A24 1.90899 0.00003 0.00002 0.00009 0.00011 1.90910 A25 1.92560 0.00002 -0.00001 0.00026 0.00025 1.92585 A26 1.92485 0.00004 0.00002 0.00003 0.00005 1.92490 A27 1.91683 -0.00006 0.00001 -0.00023 -0.00021 1.91662 A28 1.87950 -0.00002 0.00001 -0.00015 -0.00014 1.87936 A29 1.90681 0.00003 -0.00005 0.00047 0.00042 1.90723 A30 1.90979 -0.00001 0.00001 -0.00039 -0.00037 1.90942 A31 1.87734 0.00006 -0.00009 0.00080 0.00071 1.87805 A32 1.93336 -0.00004 -0.00001 -0.00015 -0.00016 1.93320 A33 1.87946 0.00003 0.00001 0.00009 0.00010 1.87956 A34 1.93296 0.00003 0.00001 0.00016 0.00017 1.93313 A35 1.88038 0.00002 0.00006 -0.00046 -0.00040 1.87998 A36 1.95729 -0.00008 0.00002 -0.00040 -0.00039 1.95690 A37 2.09392 -0.00004 0.00002 -0.00027 -0.00025 2.09367 A38 1.98963 0.00000 0.00000 -0.00008 -0.00008 1.98954 A39 2.19964 0.00004 -0.00002 0.00035 0.00033 2.19997 A40 1.98977 -0.00004 0.00000 -0.00007 -0.00007 1.98969 A41 2.09364 0.00002 0.00000 0.00004 0.00004 2.09368 A42 2.19978 0.00002 0.00000 0.00003 0.00003 2.19981 D1 -1.05925 0.00004 0.00004 0.00102 0.00107 -1.05818 D2 0.99438 0.00003 0.00004 0.00105 0.00108 0.99547 D3 1.05696 -0.00002 0.00000 0.00059 0.00059 1.05755 D4 -0.99860 0.00001 -0.00007 0.00105 0.00098 -0.99762 D5 1.05488 0.00000 -0.00008 0.00105 0.00097 1.05585 D6 -3.11409 -0.00001 -0.00006 0.00117 0.00111 -3.11298 D7 -3.14136 -0.00002 -0.00001 -0.00015 -0.00016 -3.14153 D8 -0.00039 0.00002 0.00005 0.00080 0.00085 0.00046 D9 -1.01082 0.00003 0.00002 0.00007 0.00009 -1.01072 D10 2.10539 0.00003 -0.00007 -0.00029 -0.00036 2.10503 D11 -2.10339 0.00001 -0.00003 -0.00054 -0.00057 -2.10396 D12 0.00270 -0.00003 -0.00010 -0.00078 -0.00087 0.00183 D13 -2.09968 -0.00004 0.00016 -0.00264 -0.00248 -2.10216 D14 2.10936 -0.00005 0.00015 -0.00264 -0.00250 2.10686 D15 2.07816 -0.00001 0.00019 -0.00256 -0.00237 2.07579 D16 1.05542 -0.00003 0.00004 0.00002 0.00006 1.05547 D17 -3.11301 0.00001 -0.00001 0.00064 0.00062 -3.11239 D18 -1.05945 -0.00002 0.00006 -0.00003 0.00003 -1.05942 D19 -1.05845 0.00002 -0.00010 0.00154 0.00143 -1.05701 D20 3.10974 0.00002 -0.00004 0.00111 0.00107 3.11081 D21 1.05580 0.00003 -0.00013 0.00201 0.00188 1.05767 D22 -2.13004 0.00003 -0.00001 -0.00109 -0.00110 -2.13114 D23 1.01012 0.00004 -0.00001 0.00027 0.00026 1.01038 D24 2.13283 -0.00007 0.00006 -0.00183 -0.00178 2.13105 D25 0.00076 0.00002 -0.00001 -0.00022 -0.00023 0.00053 D26 -3.14017 -0.00004 -0.00008 -0.00123 -0.00131 -3.14148 D27 3.14081 0.00003 -0.00001 0.00124 0.00122 -3.14115 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004354 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-6.537329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.695030 2.048426 -0.092738 2 1 0 -1.520482 2.586304 -1.056447 3 6 0 -3.154314 1.584337 0.014512 4 1 0 -3.829151 2.476669 -0.019825 5 1 0 -3.403416 0.935848 -0.862453 6 6 0 -1.411019 2.967692 1.103348 7 1 0 -0.360781 3.348155 1.038302 8 1 0 -2.095836 3.851892 1.061084 9 6 0 -3.357883 0.815291 1.316163 10 1 0 -4.137822 1.314111 1.944992 11 1 0 -3.709035 -0.225213 1.101456 12 6 0 -1.615867 2.199770 2.405440 13 1 0 -2.406567 2.691242 3.026757 14 1 0 -0.670337 2.191020 3.003555 15 6 0 -2.037736 0.756452 2.097416 16 1 0 -2.161350 0.170107 3.040521 17 6 0 -0.998065 0.159645 1.192499 18 1 0 -0.467048 -0.746070 1.494426 19 6 0 -0.818833 0.836284 0.044998 20 1 0 -0.116318 0.577671 -0.750674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117370 0.000000 3 C 1.535054 2.195517 0.000000 4 H 2.177885 2.533093 1.119304 0.000000 5 H 2.179191 2.511390 1.118775 1.807043 0.000000 6 C 1.535035 2.195940 2.477561 2.711085 3.458671 7 H 2.179166 2.512628 3.458761 3.729439 4.323161 8 H 2.178173 2.533117 2.712470 2.462516 3.730023 9 C 2.504137 3.484509 1.525505 2.183377 2.182424 10 H 3.264781 4.180620 2.183361 2.303763 2.926463 11 H 3.263702 4.165446 2.182575 2.927775 2.301826 12 C 2.504010 3.484705 2.908971 3.295028 3.933440 13 H 3.263547 4.179559 3.295145 3.369191 4.381902 14 H 3.264560 4.166846 3.933520 4.381841 4.898080 15 C 2.565817 3.682766 2.504122 3.263591 3.264673 16 H 3.682777 4.799361 3.484646 4.179415 4.166809 17 C 2.388533 3.349530 2.840213 3.854008 3.257457 18 H 3.440383 4.326822 3.852575 4.897217 4.123831 19 C 1.501993 2.183590 2.452546 3.428860 2.741067 20 H 2.255733 2.469773 3.290639 4.233847 3.308443 6 7 8 9 10 6 C 0.000000 7 H 1.118921 0.000000 8 H 1.119182 1.806844 0.000000 9 C 2.910051 3.933856 3.298298 0.000000 10 H 3.298204 4.384685 3.375105 1.119176 0.000000 11 H 3.933894 4.897321 4.384840 1.118953 1.806912 12 C 1.525488 2.182452 2.183385 2.477483 2.712316 13 H 2.183356 2.927580 2.303808 2.711148 2.462508 14 H 2.182342 2.301522 2.926386 3.458731 3.730010 15 C 2.504103 3.263560 3.264829 1.535124 2.178205 16 H 3.484555 4.165443 4.180670 2.195761 2.532858 17 C 2.839650 3.255228 3.854226 2.452326 3.428865 18 H 3.851759 4.120924 4.897140 3.290372 4.233431 19 C 2.452283 2.739701 3.428857 2.839555 3.854087 20 H 3.290266 3.306929 4.233377 3.851755 4.897086 11 12 13 14 15 11 H 0.000000 12 C 3.458651 0.000000 13 H 3.729465 1.119279 0.000000 14 H 4.323175 1.118859 1.807002 0.000000 15 C 2.179184 1.534932 2.177871 2.179186 0.000000 16 H 2.512286 2.195543 2.533069 2.511687 1.117375 17 C 2.739665 2.452553 3.428901 2.741134 1.501989 18 H 3.306992 3.290547 4.233778 3.308367 2.255710 19 C 3.255173 2.840079 3.853914 3.257364 2.388414 20 H 4.120998 3.852390 4.897081 4.123599 3.440266 16 17 18 19 20 16 H 0.000000 17 C 2.183696 0.000000 18 H 2.469909 1.092455 0.000000 19 C 3.349523 1.344144 2.174497 0.000000 20 H 4.326826 2.174429 2.629786 1.092475 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 -1.282895 0.002814 0.082054 2 1 0 -2.399649 0.005700 0.119048 3 6 0 -0.760142 1.240288 -0.660764 4 1 0 -1.148873 1.232628 -1.710369 5 1 0 -1.146734 2.164028 -0.161856 6 6 0 -0.765671 -1.237267 -0.660246 7 1 0 -1.155001 -2.159125 -0.159663 8 1 0 -1.155706 -1.229878 -1.709239 9 6 0 0.765361 1.237474 -0.660217 10 1 0 1.154889 1.230301 -1.709393 11 1 0 1.155086 2.159121 -0.159482 12 6 0 0.759814 -1.240003 -0.661455 13 1 0 1.148100 -1.232198 -1.711197 14 1 0 1.146513 -2.164044 -0.163000 15 6 0 1.282915 -0.002920 0.081516 16 1 0 2.399699 -0.005512 0.117787 17 6 0 0.672423 -0.001896 1.453839 18 1 0 1.315459 -0.003769 2.336992 19 6 0 -0.671716 0.001489 1.454074 20 1 0 -1.314318 0.002874 2.337568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6141453 2.5425754 2.4938337 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.4969873325 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.727D+00 DiagD=T ESCF= 127.921943 Diff= 0.124D+03 RMSDP= 0.213D+00. It= 2 PL= 0.977D-01 DiagD=T ESCF= 20.420256 Diff=-0.108D+03 RMSDP= 0.381D-01. It= 3 PL= 0.465D-01 DiagD=F ESCF= 3.018296 Diff=-0.174D+02 RMSDP= 0.291D-01. It= 4 PL= 0.420D-02 DiagD=F ESCF= -3.285483 Diff=-0.630D+01 RMSDP= 0.352D-02. It= 5 PL= 0.408D-02 DiagD=F ESCF= -0.093794 Diff= 0.319D+01 RMSDP= 0.177D-02. It= 6 PL= 0.167D-02 DiagD=F ESCF= -0.125521 Diff=-0.317D-01 RMSDP= 0.778D-03. It= 7 PL= 0.460D-03 DiagD=F ESCF= -0.130292 Diff=-0.477D-02 RMSDP= 0.549D-04. It= 8 PL= 0.838D-04 DiagD=F ESCF= -0.128584 Diff= 0.171D-02 RMSDP= 0.275D-04. It= 9 PL= 0.180D-04 DiagD=F ESCF= -0.128591 Diff=-0.763D-05 RMSDP= 0.948D-05. It= 10 PL= 0.344D-05 DiagD=F ESCF= -0.128592 Diff=-0.749D-06 RMSDP= 0.660D-06. It= 11 PL= 0.170D-05 DiagD=F ESCF= -0.128592 Diff= 0.210D-06 RMSDP= 0.337D-06. It= 12 PL= 0.706D-06 DiagD=F ESCF= -0.128592 Diff=-0.113D-08 RMSDP= 0.223D-06. It= 13 PL= 0.865D-07 DiagD=F ESCF= -0.128592 Diff=-0.405D-09 RMSDP= 0.177D-07. Energy= -0.004725751637 NIter= 14. Dipole moment= -0.000023 -0.000071 -0.091066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043275 -0.000014059 -0.000017674 2 1 0.000014260 0.000029396 0.000018589 3 6 0.000013077 0.000087357 0.000094670 4 1 0.000003172 -0.000047322 -0.000019021 5 1 -0.000020566 -0.000036984 -0.000058819 6 6 0.000007779 -0.000003425 -0.000029318 7 1 0.000003089 0.000000426 -0.000003675 8 1 -0.000019805 0.000012046 -0.000009152 9 6 0.000041883 -0.000029815 0.000005976 10 1 -0.000011169 0.000007989 0.000020125 11 1 0.000002749 0.000024156 -0.000003431 12 6 -0.000031556 0.000061463 0.000010352 13 1 0.000030603 -0.000003757 0.000001502 14 1 0.000021559 -0.000008082 0.000027493 15 6 -0.000088005 -0.000024734 -0.000001069 16 1 -0.000004006 -0.000005285 -0.000004796 17 6 0.000013599 -0.000003107 -0.000018762 18 1 0.000002145 -0.000016069 0.000001172 19 6 0.000066608 -0.000032601 -0.000002542 20 1 -0.000002141 0.000002406 -0.000011619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094670 RMS 0.000030518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072123 RMS 0.000018064 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2142753E-06 0.2043496E-05 0.1048573 Update second derivatives using D2CorL and points 11 12 Trust test= 1.16D+00 RLast= 6.62D-03 DXMaxT set to 7.02D-01 RFO step: Lambda= 3.16405497D-08. Quartic linear search produced a step of 0.19610. Iteration 1 RMS(Cart)= 0.00102779 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11152 0.00000 -0.00001 0.00000 -0.00001 2.11151 R2 2.90083 0.00000 -0.00005 -0.00002 -0.00007 2.90076 R3 2.90080 -0.00001 -0.00006 0.00004 -0.00002 2.90078 R4 2.83835 0.00005 0.00004 0.00011 0.00016 2.83851 R5 2.11518 -0.00004 -0.00002 -0.00014 -0.00016 2.11502 R6 2.11418 0.00007 0.00003 0.00024 0.00027 2.11445 R7 2.88279 -0.00001 -0.00005 0.00004 -0.00001 2.88277 R8 2.11445 0.00000 0.00001 0.00001 0.00002 2.11448 R9 2.11495 0.00002 0.00000 0.00007 0.00007 2.11501 R10 2.88275 0.00003 -0.00001 0.00015 0.00014 2.88289 R11 2.11494 0.00002 0.00001 0.00008 0.00009 2.11502 R12 2.11451 -0.00002 0.00000 -0.00007 -0.00007 2.11444 R13 2.90096 -0.00004 -0.00013 -0.00008 -0.00021 2.90075 R14 2.11513 -0.00002 -0.00001 -0.00008 -0.00009 2.11504 R15 2.11434 0.00003 0.00003 0.00010 0.00013 2.11446 R16 2.90060 0.00006 -0.00002 0.00019 0.00016 2.90076 R17 2.11153 0.00000 -0.00002 0.00002 0.00000 2.11154 R18 2.83835 0.00005 -0.00006 0.00033 0.00027 2.83862 R19 2.06444 0.00001 0.00001 0.00004 0.00005 2.06449 R20 2.54006 0.00001 -0.00002 0.00004 0.00002 2.54009 R21 2.06448 0.00001 0.00001 0.00000 0.00001 2.06449 A1 1.93296 0.00001 0.00003 0.00017 0.00020 1.93316 A2 1.93356 -0.00003 -0.00008 -0.00031 -0.00038 1.93317 A3 1.95675 -0.00001 0.00007 0.00006 0.00013 1.95688 A4 1.87811 0.00000 -0.00002 0.00002 0.00000 1.87811 A5 1.87986 0.00001 -0.00005 -0.00008 -0.00012 1.87974 A6 1.87959 0.00001 0.00004 0.00014 0.00018 1.87977 A7 1.90708 0.00002 0.00007 0.00025 0.00033 1.90741 A8 1.90937 0.00000 -0.00002 -0.00009 -0.00011 1.90926 A9 1.91653 0.00000 0.00000 0.00000 0.00000 1.91652 A10 1.87949 -0.00002 -0.00002 -0.00023 -0.00025 1.87924 A11 1.92583 -0.00001 0.00001 0.00008 0.00009 1.92592 A12 1.92507 0.00000 -0.00004 -0.00001 -0.00006 1.92502 A13 1.90921 -0.00001 -0.00003 -0.00002 -0.00005 1.90916 A14 1.90761 -0.00002 -0.00003 -0.00012 -0.00015 1.90747 A15 1.91641 0.00000 0.00002 0.00007 0.00009 1.91651 A16 1.87916 0.00001 0.00003 0.00004 0.00006 1.87923 A17 1.92498 0.00001 0.00000 0.00000 0.00000 1.92499 A18 1.92599 0.00000 0.00001 0.00003 0.00003 1.92602 A19 1.92594 0.00001 -0.00001 0.00007 0.00006 1.92600 A20 1.92510 -0.00001 -0.00002 -0.00010 -0.00012 1.92497 A21 1.91644 0.00000 0.00000 0.00006 0.00006 1.91650 A22 1.87923 0.00000 -0.00001 -0.00002 -0.00004 1.87919 A23 1.90756 0.00000 0.00003 -0.00011 -0.00008 1.90747 A24 1.90910 0.00001 0.00002 0.00011 0.00013 1.90923 A25 1.92585 0.00001 0.00005 0.00009 0.00014 1.92599 A26 1.92490 0.00002 0.00001 0.00014 0.00015 1.92505 A27 1.91662 -0.00002 -0.00004 -0.00010 -0.00014 1.91647 A28 1.87936 -0.00002 -0.00003 -0.00013 -0.00015 1.87920 A29 1.90723 0.00001 0.00008 0.00010 0.00018 1.90741 A30 1.90942 0.00000 -0.00007 -0.00010 -0.00018 1.90925 A31 1.87805 0.00000 0.00014 -0.00010 0.00004 1.87810 A32 1.93320 -0.00001 -0.00003 0.00000 -0.00003 1.93317 A33 1.87956 0.00001 0.00002 0.00017 0.00019 1.87975 A34 1.93313 0.00001 0.00003 0.00004 0.00007 1.93320 A35 1.87998 -0.00001 -0.00008 -0.00015 -0.00023 1.87975 A36 1.95690 0.00000 -0.00008 0.00003 -0.00004 1.95686 A37 2.09367 0.00000 -0.00005 -0.00004 -0.00009 2.09358 A38 1.98954 0.00000 -0.00002 0.00008 0.00007 1.98961 A39 2.19997 0.00000 0.00007 -0.00004 0.00002 2.19999 A40 1.98969 -0.00002 -0.00001 -0.00011 -0.00012 1.98957 A41 2.09368 0.00000 0.00001 -0.00003 -0.00002 2.09366 A42 2.19981 0.00002 0.00001 0.00014 0.00014 2.19996 D1 -1.05818 0.00002 0.00021 0.00134 0.00155 -1.05663 D2 0.99547 0.00001 0.00021 0.00116 0.00137 0.99684 D3 1.05755 0.00000 0.00012 0.00108 0.00120 1.05875 D4 -0.99762 0.00000 0.00019 0.00065 0.00084 -0.99678 D5 1.05585 0.00000 0.00019 0.00062 0.00081 1.05665 D6 -3.11298 0.00000 0.00022 0.00061 0.00083 -3.11215 D7 -3.14153 0.00000 -0.00003 0.00008 0.00005 -3.14148 D8 0.00046 -0.00001 0.00017 -0.00048 -0.00031 0.00014 D9 -1.01072 0.00002 0.00002 0.00027 0.00029 -1.01043 D10 2.10503 0.00000 -0.00007 -0.00138 -0.00145 2.10358 D11 -2.10396 0.00000 -0.00011 -0.00143 -0.00154 -2.10550 D12 0.00183 -0.00002 -0.00017 -0.00174 -0.00192 -0.00008 D13 -2.10216 -0.00001 -0.00049 -0.00116 -0.00165 -2.10381 D14 2.10686 -0.00001 -0.00049 -0.00115 -0.00164 2.10522 D15 2.07579 -0.00001 -0.00046 -0.00118 -0.00164 2.07415 D16 1.05547 0.00000 0.00001 0.00087 0.00089 1.05636 D17 -3.11239 0.00000 0.00012 0.00086 0.00098 -3.11141 D18 -1.05942 -0.00001 0.00001 0.00082 0.00083 -1.05859 D19 -1.05701 0.00000 0.00028 0.00059 0.00087 -1.05614 D20 3.11081 0.00000 0.00021 0.00062 0.00083 3.11164 D21 1.05767 0.00000 0.00037 0.00070 0.00107 1.05874 D22 -2.13114 0.00001 -0.00021 0.00015 -0.00006 -2.13120 D23 1.01038 0.00000 0.00005 0.00016 0.00021 1.01059 D24 2.13105 0.00000 -0.00035 0.00026 -0.00009 2.13096 D25 0.00053 -0.00001 -0.00004 -0.00064 -0.00068 -0.00015 D26 -3.14148 0.00000 -0.00026 -0.00004 -0.00030 3.14141 D27 -3.14115 -0.00001 0.00024 -0.00063 -0.00039 -3.14154 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003278 0.001800 NO RMS Displacement 0.001028 0.001200 YES Predicted change in Energy=-1.437596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694952 2.048508 -0.092679 2 1 0 -1.520194 2.586822 -1.056101 3 6 0 -3.154080 1.583959 0.014158 4 1 0 -3.829500 2.475692 -0.021560 5 1 0 -3.402335 0.934482 -0.862498 6 6 0 -1.411562 2.967818 1.103506 7 1 0 -0.361688 3.349283 1.038244 8 1 0 -2.097305 3.851350 1.061405 9 6 0 -3.358052 0.815887 1.316311 10 1 0 -4.137466 1.315733 1.945060 11 1 0 -3.710209 -0.224356 1.102183 12 6 0 -1.615387 2.199543 2.405637 13 1 0 -2.405146 2.691048 3.028034 14 1 0 -0.669246 2.190088 3.002899 15 6 0 -2.037952 0.756389 2.097372 16 1 0 -2.161718 0.169852 3.040341 17 6 0 -0.998266 0.159471 1.192308 18 1 0 -0.467512 -0.746449 1.494170 19 6 0 -0.818514 0.836439 0.045067 20 1 0 -0.115805 0.578075 -0.750525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117365 0.000000 3 C 1.535016 2.195625 0.000000 4 H 2.178035 2.532887 1.119221 0.000000 5 H 2.179181 2.512004 1.118917 1.806924 0.000000 6 C 1.535024 2.195646 2.477522 2.711897 3.458729 7 H 2.179127 2.511924 3.458696 3.729888 4.323149 8 H 2.178081 2.532967 2.711929 2.462873 3.729963 9 C 2.504098 3.484576 1.525498 2.183373 2.182483 10 H 3.264232 4.180041 2.183432 2.303897 2.927140 11 H 3.264179 4.166182 2.182449 2.926993 2.301665 12 C 2.504142 3.484634 2.909587 3.296944 3.933735 13 H 3.264366 4.180211 3.296968 3.372712 4.383623 14 H 3.264157 4.166172 3.933747 4.383620 4.897715 15 C 2.565842 3.682791 2.504076 3.264280 3.264060 16 H 3.682802 4.799389 3.484575 4.180147 4.166046 17 C 2.388519 3.349594 2.839848 3.854119 3.256135 18 H 3.440420 4.326976 3.852128 4.897203 4.122208 19 C 1.502075 2.183750 2.452470 3.428939 2.740332 20 H 2.255802 2.469970 3.290541 4.233659 3.307695 6 7 8 9 10 6 C 0.000000 7 H 1.118932 0.000000 8 H 1.119217 1.806924 0.000000 9 C 2.909453 3.933651 3.296740 0.000000 10 H 3.296687 4.383393 3.372306 1.119222 0.000000 11 H 3.933669 4.897711 4.383434 1.118915 1.806893 12 C 1.525561 2.182527 2.183500 2.477502 2.711851 13 H 2.183488 2.927159 2.304061 2.711873 2.462774 14 H 2.182565 2.301781 2.927207 3.458711 3.729888 15 C 2.504107 3.264156 3.264281 1.535011 2.178078 16 H 3.484634 4.166207 4.180163 2.195644 2.533034 17 C 2.839984 3.256358 3.854217 2.452518 3.429016 18 H 3.852224 4.122389 4.897272 3.290554 4.233729 19 C 2.452504 2.740342 3.428985 2.840024 3.854236 20 H 3.290484 3.307529 4.233646 3.852341 4.897354 11 12 13 14 15 11 H 0.000000 12 C 3.458693 0.000000 13 H 3.729835 1.119230 0.000000 14 H 4.323160 1.118925 1.806915 0.000000 15 C 2.179153 1.535019 2.178043 2.179180 0.000000 16 H 2.511907 2.195671 2.532950 2.512017 1.117378 17 C 2.740453 2.452529 3.429006 2.740420 1.502131 18 H 3.307767 3.290480 4.233622 3.307599 2.255805 19 C 3.256483 2.839956 3.854228 3.256289 2.388597 20 H 4.122641 3.852176 4.897270 4.122266 3.440489 16 17 18 19 20 16 H 0.000000 17 C 2.183794 0.000000 18 H 2.469937 1.092480 0.000000 19 C 3.349657 1.344157 2.174544 0.000000 20 H 4.327017 2.174526 2.629966 1.092483 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 -1.282942 -0.000157 0.081365 2 1 0 -2.399720 -0.000274 0.117545 3 6 0 -0.762694 1.238750 -0.660744 4 1 0 -1.151649 1.231494 -1.710181 5 1 0 -1.150959 2.161484 -0.160957 6 6 0 -0.762416 -1.238772 -0.661053 7 1 0 -1.150598 -2.161665 -0.161461 8 1 0 -1.151311 -1.231379 -1.710506 9 6 0 0.762804 1.238852 -0.660450 10 1 0 1.152248 1.231559 -1.709706 11 1 0 1.150706 2.161711 -0.160616 12 6 0 0.763145 -1.238650 -0.660517 13 1 0 1.152750 -1.231215 -1.709721 14 1 0 1.151183 -2.161450 -0.160656 15 6 0 1.282900 0.000157 0.082109 16 1 0 2.399668 0.000329 0.119031 17 6 0 0.671607 0.000042 1.454231 18 1 0 1.314260 -0.000003 2.337696 19 6 0 -0.672550 -0.000232 1.453826 20 1 0 -1.315706 -0.000522 2.336928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6140524 2.5424483 2.4937751 Standard basis: VSTO-3G (5D, 7F) There are 44 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 44 basis functions, 132 primitive gaussians, 44 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 208.4933389973 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 22 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.682D+00 DiagD=T ESCF= 7.854976 Diff= 0.352D+01 RMSDP= 0.213D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 0.414881 Diff=-0.744D+01 RMSDP= 0.534D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= -0.079785 Diff=-0.495D+00 RMSDP= 0.236D-02. It= 4 PL= 0.156D-02 DiagD=F ESCF= -0.148142 Diff=-0.684D-01 RMSDP= 0.171D-03. It= 5 PL= 0.628D-03 DiagD=F ESCF= -0.128526 Diff= 0.196D-01 RMSDP= 0.666D-04. It= 6 PL= 0.264D-03 DiagD=F ESCF= -0.128583 Diff=-0.567D-04 RMSDP= 0.482D-04. It= 7 PL= 0.204D-04 DiagD=F ESCF= -0.128603 Diff=-0.208D-04 RMSDP= 0.255D-05. It= 8 PL= 0.839D-05 DiagD=F ESCF= -0.128595 Diff= 0.838D-05 RMSDP= 0.110D-05. It= 9 PL= 0.375D-05 DiagD=F ESCF= -0.128595 Diff=-0.150D-07 RMSDP= 0.950D-06. It= 10 PL= 0.321D-06 DiagD=F ESCF= -0.128595 Diff=-0.734D-08 RMSDP= 0.471D-07. Energy= -0.004725870194 NIter= 11. Dipole moment= 0.000034 -0.000058 -0.091014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002131 -0.000013052 0.000010703 2 1 0.000005233 -0.000000363 -0.000004233 3 6 -0.000008410 0.000005848 0.000006994 4 1 -0.000003890 0.000002444 -0.000005143 5 1 0.000000134 0.000000007 0.000000885 6 6 0.000019300 -0.000025306 0.000031856 7 1 -0.000008489 0.000000354 0.000007452 8 1 -0.000002401 -0.000003022 0.000004163 9 6 0.000002562 -0.000011731 -0.000010608 10 1 0.000001610 0.000002681 0.000000723 11 1 -0.000002346 -0.000004347 -0.000000302 12 6 0.000002771 0.000016497 -0.000032535 13 1 0.000004928 0.000002556 -0.000005870 14 1 -0.000003594 0.000003761 -0.000009358 15 6 0.000032240 -0.000017386 -0.000036882 16 1 0.000005592 0.000001703 -0.000006157 17 6 -0.000018858 0.000035833 0.000027483 18 1 -0.000006152 0.000003035 -0.000004159 19 6 -0.000014095 -0.000001270 0.000022855 20 1 -0.000008266 0.000001759 0.000002134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036882 RMS 0.000013271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060203 RMS 0.000010255 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5055242E-07 0.6293546E-06 0.8032423E-01 Update second derivatives using D2CorL and points 12 13 Trust test= 8.25D-01 RLast= 5.58D-03 DXMaxT set to 7.02D-01 RFO step: Lambda= 3.42295710D-09. Quartic linear search produced a step of -0.14892. Iteration 1 RMS(Cart)= 0.00009205 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11151 0.00000 0.00000 0.00001 0.00001 2.11152 R2 2.90076 0.00000 0.00001 0.00000 0.00001 2.90077 R3 2.90078 0.00000 0.00000 -0.00001 -0.00001 2.90077 R4 2.83851 -0.00002 -0.00002 -0.00002 -0.00004 2.83847 R5 2.11502 0.00000 0.00002 -0.00002 0.00000 2.11502 R6 2.11445 0.00000 -0.00004 0.00005 0.00001 2.11446 R7 2.88277 -0.00001 0.00000 -0.00001 -0.00001 2.88276 R8 2.11448 -0.00001 0.00000 -0.00002 -0.00002 2.11446 R9 2.11501 0.00000 -0.00001 0.00001 0.00000 2.11502 R10 2.88289 -0.00005 -0.00002 -0.00014 -0.00016 2.88274 R11 2.11502 0.00000 -0.00001 0.00002 0.00000 2.11503 R12 2.11444 0.00000 0.00001 0.00000 0.00001 2.11445 R13 2.90075 0.00000 0.00003 -0.00002 0.00001 2.90076 R14 2.11504 -0.00001 0.00001 -0.00003 -0.00002 2.11502 R15 2.11446 -0.00001 -0.00002 0.00001 -0.00001 2.11445 R16 2.90076 0.00000 -0.00002 0.00003 0.00000 2.90077 R17 2.11154 -0.00001 0.00000 -0.00001 -0.00001 2.11153 R18 2.83862 -0.00006 -0.00004 -0.00012 -0.00016 2.83846 R19 2.06449 -0.00001 -0.00001 -0.00001 -0.00001 2.06448 R20 2.54009 -0.00003 0.00000 -0.00004 -0.00004 2.54005 R21 2.06449 -0.00001 0.00000 -0.00001 -0.00002 2.06448 A1 1.93316 0.00000 -0.00003 0.00006 0.00003 1.93319 A2 1.93317 0.00000 0.00006 -0.00007 -0.00001 1.93317 A3 1.95688 0.00000 -0.00002 -0.00001 -0.00003 1.95686 A4 1.87811 0.00001 0.00000 0.00002 0.00002 1.87812 A5 1.87974 0.00000 0.00002 -0.00001 0.00001 1.87975 A6 1.87977 -0.00001 -0.00003 0.00001 -0.00002 1.87975 A7 1.90741 0.00000 -0.00005 0.00010 0.00005 1.90746 A8 1.90926 0.00000 0.00002 -0.00004 -0.00002 1.90924 A9 1.91652 -0.00001 0.00000 -0.00004 -0.00004 1.91649 A10 1.87924 0.00000 0.00004 -0.00007 -0.00003 1.87921 A11 1.92592 0.00001 -0.00001 0.00008 0.00006 1.92598 A12 1.92502 0.00000 0.00001 -0.00004 -0.00003 1.92499 A13 1.90916 0.00001 0.00001 0.00007 0.00008 1.90924 A14 1.90747 0.00000 0.00002 -0.00004 -0.00002 1.90745 A15 1.91651 0.00000 -0.00001 0.00000 -0.00001 1.91650 A16 1.87923 0.00000 -0.00001 0.00002 0.00001 1.87923 A17 1.92499 -0.00001 0.00000 0.00000 0.00000 1.92498 A18 1.92602 0.00000 0.00000 -0.00005 -0.00005 1.92597 A19 1.92600 0.00000 -0.00001 -0.00002 -0.00002 1.92597 A20 1.92497 0.00000 0.00002 0.00000 0.00002 1.92499 A21 1.91650 0.00000 -0.00001 0.00000 -0.00001 1.91650 A22 1.87919 0.00000 0.00001 0.00001 0.00002 1.87921 A23 1.90747 0.00000 0.00001 -0.00006 -0.00005 1.90743 A24 1.90923 0.00000 -0.00002 0.00006 0.00004 1.90927 A25 1.92599 0.00000 -0.00002 -0.00001 -0.00003 1.92596 A26 1.92505 -0.00001 -0.00002 -0.00003 -0.00005 1.92499 A27 1.91647 0.00000 0.00002 0.00000 0.00002 1.91650 A28 1.87920 0.00000 0.00002 -0.00002 0.00001 1.87921 A29 1.90741 0.00000 -0.00003 0.00007 0.00004 1.90745 A30 1.90925 0.00000 0.00003 -0.00002 0.00001 1.90925 A31 1.87810 0.00001 -0.00001 0.00004 0.00003 1.87813 A32 1.93317 0.00000 0.00000 0.00002 0.00002 1.93319 A33 1.87975 0.00001 -0.00003 0.00004 0.00001 1.87975 A34 1.93320 0.00000 -0.00001 0.00000 -0.00001 1.93319 A35 1.87975 0.00000 0.00003 -0.00004 -0.00001 1.87974 A36 1.95686 -0.00001 0.00001 -0.00004 -0.00004 1.95682 A37 2.09358 0.00000 0.00001 0.00000 0.00001 2.09359 A38 1.98961 0.00000 -0.00001 -0.00001 -0.00002 1.98959 A39 2.19999 0.00000 0.00000 0.00001 0.00001 2.20000 A40 1.98957 0.00001 0.00002 0.00000 0.00002 1.98959 A41 2.09366 -0.00001 0.00000 -0.00003 -0.00003 2.09363 A42 2.19996 0.00000 -0.00002 0.00003 0.00001 2.19997 D1 -1.05663 0.00000 -0.00023 0.00018 -0.00005 -1.05668 D2 0.99684 0.00000 -0.00020 0.00014 -0.00006 0.99678 D3 1.05875 0.00000 -0.00018 0.00015 -0.00003 1.05872 D4 -0.99678 0.00000 -0.00013 0.00018 0.00005 -0.99672 D5 1.05665 0.00001 -0.00012 0.00022 0.00010 1.05675 D6 -3.11215 0.00000 -0.00012 0.00013 0.00001 -3.11214 D7 -3.14148 0.00000 -0.00001 -0.00011 -0.00012 3.14159 D8 0.00014 0.00000 0.00005 -0.00024 -0.00019 -0.00005 D9 -1.01043 -0.00001 -0.00004 -0.00005 -0.00009 -1.01052 D10 2.10358 0.00000 0.00022 -0.00012 0.00010 2.10368 D11 -2.10550 0.00000 0.00023 -0.00012 0.00011 -2.10539 D12 -0.00008 0.00000 0.00029 -0.00027 0.00001 -0.00007 D13 -2.10381 0.00000 0.00025 -0.00019 0.00005 -2.10376 D14 2.10522 0.00000 0.00024 -0.00015 0.00009 2.10531 D15 2.07415 -0.00001 0.00024 -0.00029 -0.00004 2.07410 D16 1.05636 -0.00001 -0.00013 -0.00001 -0.00014 1.05622 D17 -3.11141 -0.00001 -0.00015 0.00003 -0.00012 -3.11152 D18 -1.05859 0.00000 -0.00012 0.00005 -0.00007 -1.05867 D19 -1.05614 0.00000 -0.00013 0.00008 -0.00005 -1.05619 D20 3.11164 -0.00001 -0.00012 0.00004 -0.00009 3.11156 D21 1.05874 0.00000 -0.00016 0.00012 -0.00004 1.05870 D22 -2.13120 0.00001 0.00001 0.00018 0.00019 -2.13101 D23 1.01059 0.00000 -0.00003 -0.00001 -0.00005 1.01054 D24 2.13096 0.00000 0.00001 0.00014 0.00015 2.13111 D25 -0.00015 0.00001 0.00010 0.00003 0.00013 -0.00002 D26 3.14141 0.00000 0.00004 0.00017 0.00021 -3.14157 D27 -3.14154 0.00000 0.00006 -0.00017 -0.00011 3.14153 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.700330D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1174 -DE/DX = 0.0 ! ! R2 R(1,3) 1.535 -DE/DX = 0.0 ! ! R3 R(1,6) 1.535 -DE/DX = 0.0 ! ! R4 R(1,19) 1.5021 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1192 -DE/DX = 0.0 ! ! R6 R(3,5) 1.1189 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5255 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1189 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1192 -DE/DX = 0.0 ! ! R10 R(6,12) 1.5256 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.1192 -DE/DX = 0.0 ! ! R12 R(9,11) 1.1189 -DE/DX = 0.0 ! ! R13 R(9,15) 1.535 -DE/DX = 0.0 ! ! R14 R(12,13) 1.1192 -DE/DX = 0.0 ! ! R15 R(12,14) 1.1189 -DE/DX = 0.0 ! ! R16 R(12,15) 1.535 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1174 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5021 -DE/DX = -0.0001 ! ! R19 R(17,18) 1.0925 -DE/DX = 0.0 ! ! R20 R(17,19) 1.3442 -DE/DX = 0.0 ! ! R21 R(19,20) 1.0925 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.7617 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7627 -DE/DX = 0.0 ! ! A3 A(2,1,19) 112.1212 -DE/DX = 0.0 ! ! A4 A(3,1,6) 107.6077 -DE/DX = 0.0 ! ! A5 A(3,1,19) 107.7011 -DE/DX = 0.0 ! ! A6 A(6,1,19) 107.7028 -DE/DX = 0.0 ! ! A7 A(1,3,4) 109.2867 -DE/DX = 0.0 ! ! A8 A(1,3,5) 109.3924 -DE/DX = 0.0 ! ! A9 A(1,3,9) 109.8087 -DE/DX = 0.0 ! ! A10 A(4,3,5) 107.6725 -DE/DX = 0.0 ! ! A11 A(4,3,9) 110.347 -DE/DX = 0.0 ! ! A12 A(5,3,9) 110.2954 -DE/DX = 0.0 ! ! A13 A(1,6,7) 109.3868 -DE/DX = 0.0 ! ! A14 A(1,6,8) 109.2899 -DE/DX = 0.0 ! ! A15 A(1,6,12) 109.8077 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6717 -DE/DX = 0.0 ! ! A17 A(7,6,12) 110.2936 -DE/DX = 0.0 ! ! A18 A(8,6,12) 110.3528 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.3515 -DE/DX = 0.0 ! ! A20 A(3,9,11) 110.2928 -DE/DX = 0.0 ! ! A21 A(3,9,15) 109.8075 -DE/DX = 0.0 ! ! A22 A(10,9,11) 107.6699 -DE/DX = 0.0 ! ! A23 A(10,9,15) 109.2902 -DE/DX = 0.0 ! ! A24 A(11,9,15) 109.3907 -DE/DX = 0.0 ! ! A25 A(6,12,13) 110.3511 -DE/DX = 0.0 ! ! A26 A(6,12,14) 110.297 -DE/DX = 0.0 ! ! A27 A(6,12,15) 109.8058 -DE/DX = 0.0 ! ! A28 A(13,12,14) 107.6705 -DE/DX = 0.0 ! ! A29 A(13,12,15) 109.2865 -DE/DX = 0.0 ! ! A30 A(14,12,15) 109.3917 -DE/DX = 0.0 ! ! A31 A(9,15,12) 107.6069 -DE/DX = 0.0 ! ! A32 A(9,15,16) 110.7626 -DE/DX = 0.0 ! ! A33 A(9,15,17) 107.7015 -DE/DX = 0.0 ! ! A34 A(12,15,16) 110.7643 -DE/DX = 0.0 ! ! A35 A(12,15,17) 107.7018 -DE/DX = 0.0 ! ! A36 A(16,15,17) 112.1199 -DE/DX = 0.0 ! ! A37 A(15,17,18) 119.9536 -DE/DX = 0.0 ! ! A38 A(15,17,19) 113.9962 -DE/DX = 0.0 ! ! A39 A(18,17,19) 126.0503 -DE/DX = 0.0 ! ! A40 A(1,19,17) 113.994 -DE/DX = 0.0 ! ! A41 A(1,19,20) 119.9578 -DE/DX = 0.0 ! ! A42 A(17,19,20) 126.0483 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -60.5404 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 57.1147 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 60.6621 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) -57.1111 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) 60.5418 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -178.3129 -DE/DX = 0.0 ! ! D7 D(2,1,19,17) 180.0064 -DE/DX = 0.0 ! ! D8 D(2,1,19,20) 0.0083 -DE/DX = 0.0 ! ! D9 D(3,1,19,17) -57.8935 -DE/DX = 0.0 ! ! D10 D(1,3,9,10) 120.5263 -DE/DX = 0.0 ! ! D11 D(1,3,9,11) -120.6364 -DE/DX = 0.0 ! ! D12 D(4,3,9,10) -0.0048 -DE/DX = 0.0 ! ! D13 D(1,6,12,13) -120.5393 -DE/DX = 0.0 ! ! D14 D(1,6,12,14) 120.6203 -DE/DX = 0.0 ! ! D15 D(7,6,12,13) 118.8398 -DE/DX = 0.0 ! ! D16 D(3,9,15,12) 60.525 -DE/DX = 0.0 ! ! D17 D(3,9,15,16) -178.2704 -DE/DX = 0.0 ! ! D18 D(10,9,15,12) -60.6529 -DE/DX = 0.0 ! ! D19 D(6,12,15,9) -60.5126 -DE/DX = 0.0 ! ! D20 D(6,12,15,16) 178.2838 -DE/DX = 0.0 ! ! D21 D(13,12,15,9) 60.6614 -DE/DX = 0.0 ! ! D22 D(9,15,17,18) -122.1087 -DE/DX = 0.0 ! ! D23 D(9,15,17,19) 57.9023 -DE/DX = 0.0 ! ! D24 D(12,15,17,18) 122.0951 -DE/DX = 0.0 ! ! D25 D(15,17,19,1) -0.0087 -DE/DX = 0.0 ! ! D26 D(15,17,19,20) -180.0107 -DE/DX = 0.0 ! ! D27 D(18,17,19,1) 180.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.694952 2.048508 -0.092679 2 1 0 -1.520194 2.586822 -1.056101 3 6 0 -3.154080 1.583959 0.014158 4 1 0 -3.829500 2.475692 -0.021560 5 1 0 -3.402335 0.934482 -0.862498 6 6 0 -1.411562 2.967818 1.103506 7 1 0 -0.361688 3.349283 1.038244 8 1 0 -2.097305 3.851350 1.061405 9 6 0 -3.358052 0.815887 1.316311 10 1 0 -4.137466 1.315733 1.945060 11 1 0 -3.710209 -0.224356 1.102183 12 6 0 -1.615387 2.199543 2.405637 13 1 0 -2.405146 2.691048 3.028034 14 1 0 -0.669246 2.190088 3.002899 15 6 0 -2.037952 0.756389 2.097372 16 1 0 -2.161718 0.169852 3.040341 17 6 0 -0.998266 0.159471 1.192308 18 1 0 -0.467512 -0.746449 1.494170 19 6 0 -0.818514 0.836439 0.045067 20 1 0 -0.115805 0.578075 -0.750525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117365 0.000000 3 C 1.535016 2.195625 0.000000 4 H 2.178035 2.532887 1.119221 0.000000 5 H 2.179181 2.512004 1.118917 1.806924 0.000000 6 C 1.535024 2.195646 2.477522 2.711897 3.458729 7 H 2.179127 2.511924 3.458696 3.729888 4.323149 8 H 2.178081 2.532967 2.711929 2.462873 3.729963 9 C 2.504098 3.484576 1.525498 2.183373 2.182483 10 H 3.264232 4.180041 2.183432 2.303897 2.927140 11 H 3.264179 4.166182 2.182449 2.926993 2.301665 12 C 2.504142 3.484634 2.909587 3.296944 3.933735 13 H 3.264366 4.180211 3.296968 3.372712 4.383623 14 H 3.264157 4.166172 3.933747 4.383620 4.897715 15 C 2.565842 3.682791 2.504076 3.264280 3.264060 16 H 3.682802 4.799389 3.484575 4.180147 4.166046 17 C 2.388519 3.349594 2.839848 3.854119 3.256135 18 H 3.440420 4.326976 3.852128 4.897203 4.122208 19 C 1.502075 2.183750 2.452470 3.428939 2.740332 20 H 2.255802 2.469970 3.290541 4.233659 3.307695 6 7 8 9 10 6 C 0.000000 7 H 1.118932 0.000000 8 H 1.119217 1.806924 0.000000 9 C 2.909453 3.933651 3.296740 0.000000 10 H 3.296687 4.383393 3.372306 1.119222 0.000000 11 H 3.933669 4.897711 4.383434 1.118915 1.806893 12 C 1.525561 2.182527 2.183500 2.477502 2.711851 13 H 2.183488 2.927159 2.304061 2.711873 2.462774 14 H 2.182565 2.301781 2.927207 3.458711 3.729888 15 C 2.504107 3.264156 3.264281 1.535011 2.178078 16 H 3.484634 4.166207 4.180163 2.195644 2.533034 17 C 2.839984 3.256358 3.854217 2.452518 3.429016 18 H 3.852224 4.122389 4.897272 3.290554 4.233729 19 C 2.452504 2.740342 3.428985 2.840024 3.854236 20 H 3.290484 3.307529 4.233646 3.852341 4.897354 11 12 13 14 15 11 H 0.000000 12 C 3.458693 0.000000 13 H 3.729835 1.119230 0.000000 14 H 4.323160 1.118925 1.806915 0.000000 15 C 2.179153 1.535019 2.178043 2.179180 0.000000 16 H 2.511907 2.195671 2.532950 2.512017 1.117378 17 C 2.740453 2.452529 3.429006 2.740420 1.502131 18 H 3.307767 3.290480 4.233622 3.307599 2.255805 19 C 3.256483 2.839956 3.854228 3.256289 2.388597 20 H 4.122641 3.852176 4.897270 4.122266 3.440489 16 17 18 19 20 16 H 0.000000 17 C 2.183794 0.000000 18 H 2.469937 1.092480 0.000000 19 C 3.349657 1.344157 2.174544 0.000000 20 H 4.327017 2.174526 2.629966 1.092483 0.000000 Stoichiometry C8H12 Framework group C1[X(C8H12)] Deg. of freedom 54 Full point group C1 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 -1.282942 -0.000157 0.081365 2 1 0 -2.399720 -0.000274 0.117545 3 6 0 -0.762694 1.238750 -0.660744 4 1 0 -1.151649 1.231494 -1.710181 5 1 0 -1.150959 2.161484 -0.160957 6 6 0 -0.762416 -1.238772 -0.661053 7 1 0 -1.150598 -2.161665 -0.161461 8 1 0 -1.151311 -1.231379 -1.710506 9 6 0 0.762804 1.238852 -0.660450 10 1 0 1.152248 1.231559 -1.709706 11 1 0 1.150706 2.161711 -0.160616 12 6 0 0.763145 -1.238650 -0.660517 13 1 0 1.152750 -1.231215 -1.709721 14 1 0 1.151183 -2.161450 -0.160656 15 6 0 1.282900 0.000157 0.082109 16 1 0 2.399668 0.000329 0.119031 17 6 0 0.671607 0.000042 1.454231 18 1 0 1.314260 -0.000003 2.337696 19 6 0 -0.672550 -0.000232 1.453826 20 1 0 -1.315706 -0.000522 2.336928 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6140524 2.5424483 2.4937751 ********************************************************************** 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) Virtual (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 -- -1.50696 -1.16947 -1.15216 -1.15043 -0.84898 Alpha occ. eigenvalues -- -0.83689 -0.81528 -0.64777 -0.61451 -0.60579 Alpha occ. eigenvalues -- -0.56738 -0.51012 -0.48290 -0.48045 -0.47807 Alpha occ. eigenvalues -- -0.47761 -0.47152 -0.44720 -0.40435 -0.39681 Alpha occ. eigenvalues -- -0.39040 -0.35704 Alpha virt. eigenvalues -- 0.04953 0.13193 0.13902 0.14075 0.15502 Alpha virt. eigenvalues -- 0.15568 0.15749 0.16338 0.16459 0.16618 Alpha virt. eigenvalues -- 0.16751 0.17242 0.18211 0.18268 0.18482 Alpha virt. eigenvalues -- 0.18982 0.19208 0.19219 0.19368 0.19613 Alpha virt. eigenvalues -- 0.21029 0.22515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.082873 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.903969 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150033 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.920628 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.918457 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.918468 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.920614 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150034 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.920620 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.918468 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150030 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.920623 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.918459 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.082875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.903968 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.166883 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868045 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.000000 0.000000 14 H 0.000000 0.000000 15 C 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 C 4.166882 0.000000 20 H 0.000000 0.868041 Mulliken atomic charges: 1 1 C -0.082873 2 H 0.096031 3 C -0.150033 4 H 0.079372 5 H 0.081543 6 C -0.150030 7 H 0.081532 8 H 0.079386 9 C -0.150034 10 H 0.079380 11 H 0.081532 12 C -0.150030 13 H 0.079377 14 H 0.081541 15 C -0.082875 16 H 0.096032 17 C -0.166883 18 H 0.131955 19 C -0.166882 20 H 0.131959 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.013158 2 H 0.000000 3 C 0.010882 4 H 0.000000 5 H 0.000000 6 C 0.010889 7 H 0.000000 8 H 0.000000 9 C 0.010878 10 H 0.000000 11 H 0.000000 12 C 0.010888 13 H 0.000000 14 H 0.000000 15 C 0.013157 16 H 0.000000 17 C -0.034929 18 H 0.000000 19 C -0.034923 20 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C8H12|PCUSER|21-Mar-2011|0||# opt am1 geom= connectivity||Title Card Required||0,1|C,-1.6949521675,2.0485078519,-0 .0926792652|H,-1.5201940173,2.586821587,-1.0561010829|C,-3.1540802791, 1.5839591012,0.0141576268|H,-3.829499553,2.4756923802,-0.0215600842|H, -3.4023352395,0.9344820284,-0.8624977061|C,-1.4115616752,2.9678176289, 1.1035058397|H,-0.3616879855,3.3492831387,1.038243718|H,-2.0973052278, 3.851349669,1.0614047783|C,-3.3580515006,0.8158868608,1.3163111459|H,- 4.1374657423,1.3157334706,1.9450595872|H,-3.7102093108,-0.2243556502,1 .1021833755|C,-1.6153865954,2.1995430497,2.4056367158|H,-2.4051462768, 2.6910482418,3.0280342865|H,-0.6692461061,2.1900882692,3.0028989615|C, -2.0379516942,0.7563889269,2.0973723593|H,-2.1617184368,0.1698522735,3 .0403410516|C,-0.9982662978,0.1594712665,1.1923076793|H,-0.4675120758, -0.7464494978,1.4941704557|C,-0.8185140022,0.836439075,0.0450666612|H, -0.1158049166,0.5780746385,-0.7505248438||Version=IA32W-G03RevE.01|Sta te=1-A|HF=-0.0047259|RMSD=0.000e+000|RMSF=1.327e-005|Thermal=0.|Dipole =-0.0634966,0.0600219,0.0254773|PG=C01 [X(C8H12)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 11:04:43 2011.