Entering Link 1 = C:\G09W\l1.exe PID= 3692. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2012 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\HF321G\cope_prod_ gau_5_ja2209.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08187 0.20331 -0.79881 H 2.61503 -0.7244 -0.79881 H 1.59719 0.5397 0.09385 C 2.01834 0.95369 -1.92551 H 2.50302 0.61729 -2.81817 C 1.25099 2.28889 -1.92551 H 1.94791 3.1008 -1.92551 H 0.63594 2.34679 -2.79916 C 0.36578 2.37222 -0.66811 H 0.10982 3.39383 -0.47918 H -0.5273 1.80342 -0.82231 C 1.13433 1.80384 0.53932 H 1.48746 0.79399 0.51919 C 1.36493 2.57829 1.62726 H 1.01425 3.58886 1.65321 H 1.8995 2.17781 2.46317 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(3,13) 0.5076 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.3552 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,3,13) 162.6596 estimate D2E/DX2 ! ! A5 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A6 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A7 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A12 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A18 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A21 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A22 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A23 A(3,13,12) 124.0526 estimate D2E/DX2 ! ! A24 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A25 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A26 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,13) 104.9045 estimate D2E/DX2 ! ! D2 D(4,1,3,13) -75.0955 estimate D2E/DX2 ! ! D3 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D7 D(1,3,13,12) 72.9017 estimate D2E/DX2 ! ! D8 D(1,4,6,7) 105.8 estimate D2E/DX2 ! ! D9 D(1,4,6,8) -134.2 estimate D2E/DX2 ! ! D10 D(1,4,6,9) -14.2 estimate D2E/DX2 ! ! D11 D(5,4,6,7) -74.2 estimate D2E/DX2 ! ! D12 D(5,4,6,8) 45.8 estimate D2E/DX2 ! ! D13 D(5,4,6,9) 165.8 estimate D2E/DX2 ! ! D14 D(4,6,9,10) 160.1151 estimate D2E/DX2 ! ! D15 D(4,6,9,11) -79.8849 estimate D2E/DX2 ! ! D16 D(4,6,9,12) 40.1151 estimate D2E/DX2 ! ! D17 D(7,6,9,10) 40.1152 estimate D2E/DX2 ! ! D18 D(7,6,9,11) 160.1152 estimate D2E/DX2 ! ! D19 D(7,6,9,12) -79.8848 estimate D2E/DX2 ! ! D20 D(8,6,9,10) -79.8849 estimate D2E/DX2 ! ! D21 D(8,6,9,11) 40.1151 estimate D2E/DX2 ! ! D22 D(8,6,9,12) 160.1151 estimate D2E/DX2 ! ! D23 D(6,9,12,13) -58.9 estimate D2E/DX2 ! ! D24 D(6,9,12,14) 121.1 estimate D2E/DX2 ! ! D25 D(10,9,12,13) -178.9 estimate D2E/DX2 ! ! D26 D(10,9,12,14) 1.1 estimate D2E/DX2 ! ! D27 D(11,9,12,13) 61.1 estimate D2E/DX2 ! ! D28 D(11,9,12,14) -118.9 estimate D2E/DX2 ! ! D29 D(9,12,13,3) 26.4324 estimate D2E/DX2 ! ! D30 D(14,12,13,3) -153.5676 estimate D2E/DX2 ! ! D31 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D32 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D33 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D34 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 86 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.081867 0.203307 -0.798809 2 1 0 2.615031 -0.724397 -0.798809 3 1 0 1.597195 0.539703 0.093845 4 6 0 2.018343 0.953688 -1.925512 5 1 0 2.503016 0.617293 -2.818166 6 6 0 1.250986 2.288890 -1.925512 7 1 0 1.947914 3.100796 -1.925510 8 1 0 0.635942 2.346789 -2.799164 9 6 0 0.365779 2.372221 -0.668109 10 1 0 0.109818 3.393833 -0.479182 11 1 0 -0.527299 1.803420 -0.822311 12 6 0 1.134327 1.803841 0.539318 13 1 0 1.487461 0.793994 0.519189 14 6 0 1.364926 2.578292 1.627260 15 1 0 1.014252 3.588863 1.653206 16 1 0 1.899504 2.177814 2.463169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 3.111726 4.043094 3.280244 2.148263 2.696806 8 H 3.269042 4.165381 3.543878 2.148263 2.545090 9 C 2.768795 3.829525 2.335611 2.514810 3.502899 10 H 3.764384 4.830949 3.269053 3.418866 4.348265 11 H 3.060826 4.032945 2.636247 2.901619 3.817478 12 C 2.291315 3.221034 1.418005 2.753113 3.814958 13 H 1.561841 2.305221 0.507566 2.506771 3.492923 14 C 3.469923 4.284428 2.561475 3.960868 4.990248 15 H 4.314414 5.213357 3.474019 4.556267 5.571339 16 H 3.817385 4.424399 2.896290 4.557754 5.540031 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.357187 2.599119 1.070000 0.000000 11 H 2.148263 3.004482 2.357187 1.070000 1.747303 12 C 2.514810 2.901619 3.418866 1.540000 2.148263 13 H 2.875273 3.392625 3.761346 2.271265 3.107057 14 C 3.566360 3.638002 4.492020 2.511867 2.584086 15 H 3.814865 3.730569 4.637830 2.699859 2.324461 16 H 4.437728 4.484946 5.414544 3.492135 3.652274 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.622559 1.070000 0.000000 14 C 3.190821 1.355200 2.103938 0.000000 15 H 3.419411 2.107479 3.053066 1.070000 0.000000 16 H 4.101697 2.103938 2.421528 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000716 1.360770 0.167800 2 1 0 1.478508 2.317503 0.203550 3 1 0 -0.027287 1.267342 0.449547 4 6 0 1.693111 0.266954 -0.233101 5 1 0 2.721114 0.360383 -0.514849 6 6 0 1.005448 -1.110025 -0.284556 7 1 0 0.813205 -1.374843 -1.303288 8 1 0 1.643865 -1.844373 0.160480 9 6 0 -0.324374 -1.048950 0.489682 10 1 0 -0.955162 -1.855593 0.179306 11 1 0 -0.130414 -1.131162 1.538739 12 6 0 -1.025489 0.291411 0.200771 13 1 0 -0.531513 1.212100 0.431464 14 6 0 -2.265964 0.308839 -0.344650 15 1 0 -2.764957 -0.608595 -0.577502 16 1 0 -2.748046 1.243242 -0.543117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8676898 2.8735877 2.1276003 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8108999606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.319935483 A.U. after 14 cycles Convg = 0.3034D-08 -V/T = 1.9971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17536 -11.17309 -11.16700 -11.16538 -11.16055 Alpha occ. eigenvalues -- -11.12302 -1.15890 -1.03598 -1.01646 -0.91992 Alpha occ. eigenvalues -- -0.84462 -0.72936 -0.66772 -0.64430 -0.61322 Alpha occ. eigenvalues -- -0.59382 -0.55541 -0.51752 -0.49870 -0.47894 Alpha occ. eigenvalues -- -0.37468 -0.35719 -0.32265 Alpha virt. eigenvalues -- 0.16638 0.19672 0.27227 0.28909 0.31413 Alpha virt. eigenvalues -- 0.33203 0.34256 0.35280 0.37214 0.38548 Alpha virt. eigenvalues -- 0.40676 0.42481 0.46808 0.51048 0.56732 Alpha virt. eigenvalues -- 0.60345 0.64131 0.81980 0.93480 0.93952 Alpha virt. eigenvalues -- 0.97713 1.00380 1.01535 1.02785 1.06154 Alpha virt. eigenvalues -- 1.09502 1.09538 1.10985 1.12258 1.16823 Alpha virt. eigenvalues -- 1.18744 1.22092 1.32257 1.33204 1.33665 Alpha virt. eigenvalues -- 1.35846 1.37785 1.39114 1.43414 1.45035 Alpha virt. eigenvalues -- 1.51807 1.60229 1.66117 1.69155 1.75863 Alpha virt. eigenvalues -- 1.78014 2.04267 2.12272 2.22537 2.31060 Alpha virt. eigenvalues -- 2.60713 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.727190 0.386088 0.476666 0.534894 -0.042223 -0.091897 2 H 0.386088 0.475795 -0.038204 -0.037967 -0.003471 0.002782 3 H 0.476666 -0.038204 0.875970 -0.084858 0.003450 0.006853 4 C 0.534894 -0.037967 -0.084858 5.266775 0.401972 0.281032 5 H -0.042223 -0.003471 0.003450 0.401972 0.448919 -0.033105 6 C -0.091897 0.002782 0.006853 0.281032 -0.033105 5.466927 7 H 0.000067 -0.000058 0.000907 -0.045120 0.000057 0.379038 8 H 0.002708 -0.000048 -0.000970 -0.046826 -0.000841 0.386003 9 C 0.015253 -0.000047 -0.013550 -0.085880 0.002471 0.239593 10 H -0.001116 0.000004 0.000554 0.003975 -0.000044 -0.041384 11 H 0.001449 -0.000032 0.003516 0.001768 -0.000049 -0.048904 12 C -0.350799 0.007012 -0.305171 0.023311 -0.000875 -0.093022 13 H -0.203155 0.012829 -0.178572 0.017647 -0.000716 -0.002740 14 C 0.007791 -0.000123 0.023670 -0.000460 0.000002 0.001685 15 H -0.000412 0.000003 -0.000973 0.000031 -0.000001 0.000012 16 H 0.000641 -0.000006 -0.001736 -0.000015 0.000000 -0.000076 7 8 9 10 11 12 1 C 0.000067 0.002708 0.015253 -0.001116 0.001449 -0.350799 2 H -0.000058 -0.000048 -0.000047 0.000004 -0.000032 0.007012 3 H 0.000907 -0.000970 -0.013550 0.000554 0.003516 -0.305171 4 C -0.045120 -0.046826 -0.085880 0.003975 0.001768 0.023311 5 H 0.000057 -0.000841 0.002471 -0.000044 -0.000049 -0.000875 6 C 0.379038 0.386003 0.239593 -0.041384 -0.048904 -0.093022 7 H 0.495889 -0.024224 -0.042541 -0.001787 0.003218 0.000751 8 H -0.024224 0.501111 -0.040573 -0.000746 -0.002890 0.004613 9 C -0.042541 -0.040573 5.421318 0.398228 0.387204 0.248708 10 H -0.001787 -0.000746 0.398228 0.472216 -0.020096 -0.045279 11 H 0.003218 -0.002890 0.387204 -0.020096 0.492498 -0.050222 12 C 0.000751 0.004613 0.248708 -0.045279 -0.050222 5.905073 13 H -0.000377 0.000304 -0.021496 0.000738 -0.002976 0.532278 14 C 0.000780 -0.000047 -0.063155 -0.001772 0.000450 0.529441 15 H 0.000002 -0.000002 -0.001143 0.002247 0.000063 -0.058676 16 H -0.000003 0.000001 0.002293 0.000093 -0.000063 -0.060460 13 14 15 16 1 C -0.203155 0.007791 -0.000412 0.000641 2 H 0.012829 -0.000123 0.000003 -0.000006 3 H -0.178572 0.023670 -0.000973 -0.001736 4 C 0.017647 -0.000460 0.000031 -0.000015 5 H -0.000716 0.000002 -0.000001 0.000000 6 C -0.002740 0.001685 0.000012 -0.000076 7 H -0.000377 0.000780 0.000002 -0.000003 8 H 0.000304 -0.000047 -0.000002 0.000001 9 C -0.021496 -0.063155 -0.001143 0.002293 10 H 0.000738 -0.001772 0.002247 0.000093 11 H -0.002976 0.000450 0.000063 -0.000063 12 C 0.532278 0.529441 -0.058676 -0.060460 13 H 0.605963 -0.059778 0.003020 0.003161 14 C -0.059778 5.163014 0.398652 0.402791 15 H 0.003020 0.398652 0.474050 -0.019752 16 H 0.003161 0.402791 -0.019752 0.464772 Mulliken atomic charges: 1 1 C -0.463144 2 H 0.195443 3 H 0.232448 4 C -0.230276 5 H 0.224455 6 C -0.452796 7 H 0.233402 8 H 0.222429 9 C -0.446682 10 H 0.234169 11 H 0.235066 12 C -0.286682 13 H 0.293869 14 C -0.402939 15 H 0.202881 16 H 0.208358 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035254 4 C -0.005821 6 C 0.003036 9 C 0.022553 12 C 0.007187 14 C 0.008299 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 630.9491 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1394 Y= -0.5504 Z= -0.0090 Tot= 0.5678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8384 YY= -36.6642 ZZ= -41.4808 XY= -0.9892 XZ= 0.2342 YZ= 0.4408 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1561 YY= 2.3302 ZZ= -2.4863 XY= -0.9892 XZ= 0.2342 YZ= 0.4408 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5893 YYY= 1.0801 ZZZ= 1.2539 XYY= -3.1198 XXY= -1.1828 XXZ= -6.4748 XZZ= 0.3853 YZZ= -2.8528 YYZ= 0.8042 XYZ= -0.4243 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -502.1028 YYYY= -256.4771 ZZZZ= -82.3270 XXXY= -0.5833 XXXZ= 5.1319 YYYX= -1.3583 YYYZ= 1.8410 ZZZX= -1.4002 ZZZY= 0.7581 XXYY= -123.0820 XXZZ= -109.0964 YYZZ= -59.7170 XXYZ= -2.8463 YYXZ= 2.8044 ZZXY= -2.3223 N-N= 2.298108999606D+02 E-N=-9.976633130862D+02 KE= 2.319892368592D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.049968071 -0.069513822 -0.126648288 2 1 0.006600345 -0.005988219 -0.006890615 3 1 0.151535752 -0.333291082 -0.500733095 4 6 -0.008345061 -0.012380479 0.043942714 5 1 0.002948014 0.004121385 -0.004246880 6 6 0.004373282 -0.023995215 0.001983563 7 1 0.007165847 0.008257246 -0.001801610 8 1 -0.003687308 0.003465375 -0.010392984 9 6 0.022693005 -0.021701958 0.005321303 10 1 -0.003970518 0.006825721 0.005813861 11 1 -0.009161586 -0.005655298 -0.002146006 12 6 -0.056559866 0.140064910 0.126705057 13 1 -0.160939437 0.329089987 0.502183881 14 6 -0.006952302 -0.028007157 -0.043143606 15 1 0.005590925 0.006057786 0.004135838 16 1 -0.001259163 0.002650819 0.005916866 ------------------------------------------------------------------- Cartesian Forces: Max 0.502183881 RMS 0.132338236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.689994543 RMS 0.084826793 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00530 0.00980 0.01173 0.01315 Eigenvalues --- 0.01452 0.02272 0.02681 0.02681 0.03861 Eigenvalues --- 0.04361 0.05471 0.05977 0.07822 0.08670 Eigenvalues --- 0.08704 0.09555 0.12800 0.15544 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17773 0.21083 Eigenvalues --- 0.21483 0.27443 0.27667 0.28213 0.35721 Eigenvalues --- 0.36569 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51843 Eigenvalues --- 0.53930 0.94664 RFO step: Lambda=-4.28318892D-01 EMin= 3.62268908D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.515 Iteration 1 RMS(Cart)= 0.05335236 RMS(Int)= 0.00670860 Iteration 2 RMS(Cart)= 0.00871592 RMS(Int)= 0.00020119 Iteration 3 RMS(Cart)= 0.00001640 RMS(Int)= 0.00019908 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00848 0.00000 0.00545 0.00545 2.02746 R2 2.02201 0.07496 0.00000 0.06297 0.06287 2.08488 R3 2.56096 -0.05790 0.00000 -0.02565 -0.02553 2.53543 R4 0.95916 0.68999 0.00000 0.25923 0.25919 1.21835 R5 2.02201 0.00358 0.00000 0.00230 0.00230 2.02431 R6 2.91018 0.03208 0.00000 0.01355 0.01376 2.92394 R7 2.02201 0.01093 0.00000 0.00703 0.00703 2.02903 R8 2.02201 0.01079 0.00000 0.00694 0.00694 2.02894 R9 2.91018 0.05496 0.00000 0.02703 0.02715 2.93733 R10 2.02201 0.00849 0.00000 0.00546 0.00546 2.02747 R11 2.02201 0.01096 0.00000 0.00704 0.00704 2.02905 R12 2.91018 0.00696 0.00000 -0.00488 -0.00513 2.90505 R13 2.02201 0.06199 0.00000 0.04999 0.04983 2.07183 R14 2.56096 -0.03804 0.00000 -0.02023 -0.02023 2.54073 R15 2.02201 0.00399 0.00000 0.00256 0.00256 2.02457 R16 2.02201 0.00300 0.00000 0.00193 0.00193 2.02394 A1 2.09241 0.05539 0.00000 0.03587 0.03580 2.12821 A2 2.09836 0.04047 0.00000 0.02283 0.02275 2.12111 A3 2.09241 -0.09586 0.00000 -0.05870 -0.05855 2.03387 A4 2.83895 -0.00088 0.00000 0.00776 0.00780 2.84675 A5 2.09241 -0.00761 0.00000 -0.00284 -0.00307 2.08934 A6 2.09836 0.02429 0.00000 0.01362 0.01406 2.11242 A7 2.09241 -0.01668 0.00000 -0.01077 -0.01101 2.08141 A8 1.91063 -0.00164 0.00000 -0.00006 -0.00036 1.91027 A9 1.91063 -0.05379 0.00000 -0.02638 -0.02645 1.88418 A10 1.91063 0.09238 0.00000 0.04529 0.04591 1.95654 A11 1.91063 0.01044 0.00000 0.00233 0.00224 1.91287 A12 1.91063 -0.04350 0.00000 -0.01782 -0.01801 1.89262 A13 1.91063 -0.00389 0.00000 -0.00336 -0.00347 1.90716 A14 1.91063 0.00071 0.00000 0.00450 0.00452 1.91515 A15 1.91063 -0.02945 0.00000 -0.01598 -0.01602 1.89462 A16 1.91063 0.05890 0.00000 0.02781 0.02790 1.93854 A17 1.91063 0.00703 0.00000 0.00180 0.00180 1.91243 A18 1.91063 -0.04690 0.00000 -0.02449 -0.02442 1.88621 A19 1.91063 0.00971 0.00000 0.00637 0.00625 1.91688 A20 2.09241 -0.04715 0.00000 -0.04671 -0.04729 2.04513 A21 2.09836 0.02351 0.00000 0.02164 0.02188 2.12024 A22 2.09241 0.02364 0.00000 0.02507 0.02531 2.11773 A23 2.16513 -0.02781 0.00000 0.01761 0.01724 2.18237 A24 2.09836 0.00539 0.00000 0.00471 0.00471 2.10307 A25 2.09241 0.00262 0.00000 0.00229 0.00229 2.09470 A26 2.09241 -0.00801 0.00000 -0.00700 -0.00700 2.08541 D1 1.83093 0.01313 0.00000 0.00491 0.00484 1.83576 D2 -1.31066 0.00303 0.00000 0.00493 0.00500 -1.30567 D3 0.00000 0.01315 0.00000 0.00621 0.00612 0.00612 D4 3.14159 0.00126 0.00000 -0.00005 -0.00004 3.14155 D5 3.14159 0.02328 0.00000 0.00618 0.00596 -3.13563 D6 0.00000 0.01138 0.00000 -0.00008 -0.00020 -0.00020 D7 1.27237 -0.01052 0.00000 -0.00483 -0.00489 1.26748 D8 1.84656 0.03377 0.00000 0.01931 0.01924 1.86580 D9 -2.34223 0.01262 0.00000 0.00597 0.00590 -2.33634 D10 -0.24784 0.03148 0.00000 0.01344 0.01293 -0.23491 D11 -1.29503 0.02188 0.00000 0.01306 0.01311 -1.28193 D12 0.79936 0.00072 0.00000 -0.00028 -0.00024 0.79912 D13 2.89376 0.01959 0.00000 0.00718 0.00679 2.90055 D14 2.79454 0.02938 0.00000 0.01881 0.01863 2.81316 D15 -1.39425 0.02040 0.00000 0.01398 0.01379 -1.38046 D16 0.70014 0.05033 0.00000 0.02902 0.02859 0.72873 D17 0.70014 0.00146 0.00000 0.00206 0.00209 0.70223 D18 2.79454 -0.00753 0.00000 -0.00276 -0.00274 2.79179 D19 -1.39425 0.02240 0.00000 0.01228 0.01205 -1.38220 D20 -1.39425 0.01769 0.00000 0.01218 0.01226 -1.38200 D21 0.70014 0.00871 0.00000 0.00736 0.00742 0.70756 D22 2.79454 0.03864 0.00000 0.02239 0.02222 2.81676 D23 -1.02800 0.02233 0.00000 0.02022 0.01980 -1.00820 D24 2.11359 0.00591 0.00000 0.00568 0.00551 2.11910 D25 -3.12239 0.01412 0.00000 0.01268 0.01255 -3.10984 D26 0.01920 -0.00231 0.00000 -0.00186 -0.00175 0.01745 D27 1.06640 0.02828 0.00000 0.02157 0.02143 1.08782 D28 -2.07520 0.01185 0.00000 0.00703 0.00713 -2.06806 D29 0.46133 -0.00385 0.00000 -0.00297 -0.00307 0.45827 D30 -2.68026 0.01252 0.00000 0.01152 0.01121 -2.66905 D31 0.00000 0.00382 0.00000 0.00231 0.00248 0.00248 D32 3.14159 0.00589 0.00000 0.00465 0.00482 -3.13677 D33 3.14159 -0.01260 0.00000 -0.01223 -0.01241 3.12919 D34 0.00000 -0.01053 0.00000 -0.00989 -0.01007 -0.01007 Item Value Threshold Converged? Maximum Force 0.689995 0.000450 NO RMS Force 0.084827 0.000300 NO Maximum Displacement 0.204498 0.001800 NO RMS Displacement 0.061700 0.001200 NO Predicted change in Energy=-1.839515D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117858 0.132896 -0.880901 2 1 0 2.650268 -0.798198 -0.907024 3 1 0 1.613208 0.491205 0.032415 4 6 0 2.032488 0.922903 -1.961984 5 1 0 2.499280 0.621660 -2.877880 6 6 0 1.261555 2.263497 -1.911410 7 1 0 1.960786 3.078324 -1.912972 8 1 0 0.639711 2.320863 -2.784786 9 6 0 0.373688 2.379984 -0.640907 10 1 0 0.122604 3.408574 -0.467561 11 1 0 -0.523937 1.812150 -0.798150 12 6 0 1.112901 1.853864 0.600064 13 1 0 1.467713 0.816951 0.569433 14 6 0 1.330729 2.636064 1.671691 15 1 0 0.987898 3.651028 1.682689 16 1 0 1.852311 2.246581 2.522185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072884 0.000000 3 H 1.103269 1.902788 0.000000 4 C 1.341692 2.111109 2.083215 0.000000 5 H 2.091004 2.433736 3.044990 1.071218 0.000000 6 C 2.516875 3.508745 2.653890 1.547284 2.271928 7 H 3.124961 4.063833 3.255537 2.157170 2.693737 8 H 3.255288 4.158951 3.497423 2.138020 2.520706 9 C 2.854668 3.918479 2.357384 2.572926 3.551604 10 H 3.857713 4.927387 3.314049 3.472682 4.384646 11 H 3.131425 4.111125 2.646153 2.946282 3.857770 12 C 2.482927 3.415882 1.558645 2.876877 3.941633 13 H 1.730343 2.487382 0.644723 2.595817 3.603642 14 C 3.660758 4.492785 2.714303 4.078110 5.110963 15 H 4.497338 5.409779 3.619240 4.670918 5.679801 16 H 4.014869 4.654772 3.055728 4.678927 5.676235 6 7 8 9 10 6 C 0.000000 7 H 1.073718 0.000000 8 H 1.073670 1.754722 0.000000 9 C 1.554366 2.150513 2.161129 0.000000 10 H 2.166359 2.361608 2.611522 1.072888 0.000000 11 H 2.151986 3.003311 2.357878 1.073728 1.753817 12 C 2.548999 2.921225 3.449523 1.537286 2.130172 13 H 2.879162 3.394003 3.768040 2.259400 3.098577 14 C 3.603083 3.666384 4.520736 2.515873 2.575410 15 H 3.862341 3.768723 4.674282 2.718806 2.330470 16 H 4.472812 4.513777 5.444251 3.494178 3.644269 11 12 13 14 15 11 H 0.000000 12 C 2.153133 0.000000 13 H 2.612925 1.096366 0.000000 14 C 3.196676 1.344497 2.131411 0.000000 15 H 3.438267 2.101785 3.082459 1.071357 0.000000 16 H 4.106083 2.096546 2.450510 1.071021 1.850523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.177467 1.337568 0.160710 2 1 0 1.724869 2.259786 0.191467 3 1 0 0.114864 1.279620 0.451776 4 6 0 1.753636 0.192515 -0.235548 5 1 0 2.785208 0.189406 -0.524268 6 6 0 0.953246 -1.131069 -0.275430 7 1 0 0.746682 -1.393373 -1.295919 8 1 0 1.555206 -1.895682 0.178199 9 6 0 -0.396868 -1.021283 0.486929 10 1 0 -1.054861 -1.808620 0.173504 11 1 0 -0.203376 -1.111687 1.539203 12 6 0 -1.087600 0.321168 0.197169 13 1 0 -0.527978 1.233691 0.434119 14 6 0 -2.319025 0.375684 -0.339758 15 1 0 -2.849289 -0.524637 -0.576500 16 1 0 -2.776464 1.324009 -0.536013 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9247508 2.6833204 2.0252947 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.5703784316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.479013049 A.U. after 12 cycles Convg = 0.5896D-08 -V/T = 1.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013053419 -0.026362058 -0.060721991 2 1 0.001992477 -0.002049616 -0.002587686 3 1 0.095110950 -0.182971925 -0.256438321 4 6 -0.007742879 -0.006594976 0.032704588 5 1 0.001862723 0.005357483 -0.004384473 6 6 0.005282668 -0.020748600 0.004064561 7 1 0.005887507 0.005550810 -0.003282793 8 1 -0.003334235 0.005161773 -0.007066405 9 6 0.020696968 -0.019143506 0.003801263 10 1 -0.004264207 0.005618419 0.000690127 11 1 -0.007215390 -0.004132084 0.000112874 12 6 -0.030117933 0.075738758 0.077357242 13 1 -0.089562705 0.182618187 0.240549123 14 6 -0.004349596 -0.025024814 -0.032932841 15 1 0.003835994 0.003890270 0.003594694 16 1 -0.001135762 0.003091881 0.004540041 ------------------------------------------------------------------- Cartesian Forces: Max 0.256438321 RMS 0.069118120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.349252446 RMS 0.042930653 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.59D-01 DEPred=-1.84D-01 R= 8.65D-01 SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D-01 9.2319D-01 Trust test= 8.65D-01 RLast= 3.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08056845 RMS(Int)= 0.03541154 Iteration 2 RMS(Cart)= 0.03225154 RMS(Int)= 0.01108828 Iteration 3 RMS(Cart)= 0.01422915 RMS(Int)= 0.00112550 Iteration 4 RMS(Cart)= 0.00005197 RMS(Int)= 0.00112270 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00112270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 0.00283 0.01090 0.00000 0.01090 2.03836 R2 2.08488 0.02245 0.12574 0.00000 0.12492 2.20979 R3 2.53543 -0.03345 -0.05105 0.00000 -0.05050 2.48493 R4 1.21835 0.34925 0.51838 0.00000 0.51787 1.73622 R5 2.02431 0.00305 0.00460 0.00000 0.00460 2.02891 R6 2.92394 0.00978 0.02753 0.00000 0.02873 2.95267 R7 2.02903 0.00805 0.01405 0.00000 0.01405 2.04308 R8 2.02894 0.00796 0.01387 0.00000 0.01387 2.04281 R9 2.93733 0.02624 0.05429 0.00000 0.05520 2.99252 R10 2.02747 0.00650 0.01092 0.00000 0.01092 2.03838 R11 2.02905 0.00820 0.01409 0.00000 0.01409 2.04314 R12 2.90505 0.00008 -0.01026 0.00000 -0.01126 2.89379 R13 2.07183 0.02267 0.09965 0.00000 0.09872 2.17056 R14 2.54073 -0.03053 -0.04045 0.00000 -0.04045 2.50028 R15 2.02457 0.00249 0.00513 0.00000 0.00513 2.02970 R16 2.02394 0.00193 0.00386 0.00000 0.00386 2.02779 A1 2.12821 0.02753 0.07159 0.00000 0.07126 2.19947 A2 2.12111 0.02222 0.04551 0.00000 0.04517 2.16628 A3 2.03387 -0.04976 -0.11710 0.00000 -0.11643 1.91743 A4 2.84675 0.00212 0.01561 0.00000 0.01569 2.86244 A5 2.08934 -0.00156 -0.00614 0.00000 -0.00738 2.08197 A6 2.11242 0.01472 0.02812 0.00000 0.03054 2.14295 A7 2.08141 -0.01319 -0.02201 0.00000 -0.02328 2.05813 A8 1.91027 -0.00106 -0.00073 0.00000 -0.00246 1.90781 A9 1.88418 -0.02523 -0.05291 0.00000 -0.05345 1.83073 A10 1.95654 0.04448 0.09182 0.00000 0.09548 2.05203 A11 1.91287 0.00356 0.00448 0.00000 0.00389 1.91676 A12 1.89262 -0.01948 -0.03602 0.00000 -0.03736 1.85527 A13 1.90716 -0.00250 -0.00694 0.00000 -0.00742 1.89974 A14 1.91515 -0.00048 0.00904 0.00000 0.00905 1.92420 A15 1.89462 -0.01499 -0.03203 0.00000 -0.03222 1.86239 A16 1.93854 0.03148 0.05581 0.00000 0.05652 1.99506 A17 1.91243 0.00312 0.00359 0.00000 0.00357 1.91600 A18 1.88621 -0.02285 -0.04884 0.00000 -0.04856 1.83765 A19 1.91688 0.00375 0.01250 0.00000 0.01184 1.92872 A20 2.04513 -0.03026 -0.09457 0.00000 -0.09761 1.94751 A21 2.12024 0.01742 0.04377 0.00000 0.04500 2.16524 A22 2.11773 0.01272 0.05062 0.00000 0.05190 2.16963 A23 2.18237 -0.00799 0.03449 0.00000 0.03219 2.21456 A24 2.10307 0.00370 0.00943 0.00000 0.00942 2.11249 A25 2.09470 0.00314 0.00457 0.00000 0.00457 2.09927 A26 2.08541 -0.00684 -0.01401 0.00000 -0.01401 2.07140 D1 1.83576 0.00733 0.00967 0.00000 0.00934 1.84510 D2 -1.30567 0.00288 0.00999 0.00000 0.01051 -1.29516 D3 0.00612 0.00651 0.01225 0.00000 0.01187 0.01799 D4 3.14155 0.00083 -0.00008 0.00000 -0.00004 3.14151 D5 -3.13563 0.01093 0.01193 0.00000 0.01073 -3.12490 D6 -0.00020 0.00525 -0.00040 0.00000 -0.00118 -0.00138 D7 1.26748 -0.00654 -0.00978 0.00000 -0.00989 1.25760 D8 1.86580 0.01805 0.03848 0.00000 0.03820 1.90400 D9 -2.33634 0.00695 0.01179 0.00000 0.01157 -2.32476 D10 -0.23491 0.01449 0.02585 0.00000 0.02309 -0.21182 D11 -1.28193 0.01243 0.02621 0.00000 0.02650 -1.25543 D12 0.79912 0.00134 -0.00048 0.00000 -0.00014 0.79899 D13 2.90055 0.00887 0.01358 0.00000 0.01138 2.91193 D14 2.81316 0.01621 0.03725 0.00000 0.03628 2.84945 D15 -1.38046 0.01066 0.02758 0.00000 0.02651 -1.35395 D16 0.72873 0.02511 0.05718 0.00000 0.05491 0.78364 D17 0.70223 0.00253 0.00419 0.00000 0.00438 0.70662 D18 2.79179 -0.00303 -0.00549 0.00000 -0.00539 2.78640 D19 -1.38220 0.01143 0.02411 0.00000 0.02301 -1.35919 D20 -1.38200 0.01115 0.02452 0.00000 0.02498 -1.35702 D21 0.70756 0.00559 0.01484 0.00000 0.01520 0.72277 D22 2.81676 0.02005 0.04444 0.00000 0.04361 2.86036 D23 -1.00820 0.01250 0.03961 0.00000 0.03697 -0.97122 D24 2.11910 0.00324 0.01102 0.00000 0.00989 2.12900 D25 -3.10984 0.00864 0.02510 0.00000 0.02427 -3.08557 D26 0.01745 -0.00061 -0.00349 0.00000 -0.00281 0.01464 D27 1.08782 0.01638 0.04286 0.00000 0.04199 1.12982 D28 -2.06806 0.00713 0.01427 0.00000 0.01491 -2.05315 D29 0.45827 -0.00215 -0.00613 0.00000 -0.00671 0.45155 D30 -2.66905 0.00705 0.02241 0.00000 0.02051 -2.64854 D31 0.00248 0.00232 0.00497 0.00000 0.00592 0.00841 D32 -3.13677 0.00336 0.00964 0.00000 0.01060 -3.12617 D33 3.12919 -0.00767 -0.02481 0.00000 -0.02577 3.10342 D34 -0.01007 -0.00662 -0.02014 0.00000 -0.02109 -0.03116 Item Value Threshold Converged? Maximum Force 0.349252 0.000450 NO RMS Force 0.042931 0.000300 NO Maximum Displacement 0.425915 0.001800 NO RMS Displacement 0.124297 0.001200 NO Predicted change in Energy=-4.330176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188189 -0.005311 -1.049646 2 1 0 2.718530 -0.940928 -1.132409 3 1 0 1.647227 0.396312 -0.093879 4 6 0 2.060417 0.859496 -2.031951 5 1 0 2.489571 0.633528 -2.989814 6 6 0 1.284440 2.206836 -1.877342 7 1 0 1.988458 3.027346 -1.881266 8 1 0 0.650091 2.263926 -2.750798 9 6 0 0.391139 2.393888 -0.583227 10 1 0 0.150916 3.436053 -0.442859 11 1 0 -0.515615 1.828273 -0.747043 12 6 0 1.068324 1.956664 0.718778 13 1 0 1.425697 0.866453 0.663764 14 6 0 1.261177 2.753214 1.757470 15 1 0 0.934474 3.776225 1.739011 16 1 0 1.756023 2.386373 2.636115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078652 0.000000 3 H 1.169372 2.003608 0.000000 4 C 1.314968 2.117502 2.035040 0.000000 5 H 2.064751 2.445667 3.025269 1.073655 0.000000 6 C 2.528920 3.538355 2.567168 1.562488 2.272714 7 H 3.150952 4.103778 3.198989 2.174272 2.685211 8 H 3.226314 4.143515 3.397276 2.116173 2.469618 9 C 3.033660 4.103578 2.409882 2.690660 3.646086 10 H 4.044955 5.121141 3.405989 3.579114 4.450891 11 H 3.280877 4.275123 2.674887 3.037344 3.935552 12 C 2.868931 3.813936 1.852090 3.123225 4.186201 13 H 2.068125 2.857321 0.918767 2.769440 3.812442 14 C 4.043355 4.911412 3.021840 4.310994 5.342165 15 H 4.862965 5.803399 3.910411 4.898491 5.886990 16 H 4.414947 5.118508 3.380096 4.920859 5.938151 6 7 8 9 10 6 C 0.000000 7 H 1.081154 0.000000 8 H 1.081011 1.769215 0.000000 9 C 1.583575 2.153509 2.186849 0.000000 10 H 2.203087 2.369096 2.636217 1.078665 0.000000 11 H 2.158954 2.999103 2.358749 1.081184 1.766846 12 C 2.617085 2.958587 3.508175 1.531327 2.092757 13 H 2.876422 3.385756 3.770111 2.226737 3.074496 14 C 3.675722 3.720818 4.575731 2.522885 2.557421 15 H 3.957710 3.844230 4.746189 2.756602 2.343126 16 H 4.541577 4.568545 5.500629 3.496731 3.627435 11 12 13 14 15 11 H 0.000000 12 C 2.161939 0.000000 13 H 2.585376 1.148609 0.000000 14 C 3.207038 1.323090 2.187036 0.000000 15 H 3.475304 2.090357 3.140737 1.074070 0.000000 16 H 4.113098 2.081769 2.511860 1.073062 1.847005 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499473 -1.282088 0.146604 2 1 0 -2.159969 -2.134599 0.168021 3 1 0 -0.371008 -1.278592 0.453176 4 6 0 -1.861608 -0.077951 -0.238172 5 1 0 -2.877787 0.093828 -0.539183 6 6 0 -0.877882 1.135848 -0.256690 7 1 0 -0.649178 1.395073 -1.281088 8 1 0 -1.423246 1.942650 0.212600 9 6 0 0.513586 0.962913 0.479258 10 1 0 1.203567 1.727084 0.157565 11 1 0 0.320279 1.066705 1.537945 12 6 0 1.218700 -0.365361 0.190353 13 1 0 0.547546 -1.263232 0.440716 14 6 0 2.431191 -0.462768 -0.330171 15 1 0 3.000360 0.414266 -0.576109 16 1 0 2.862349 -1.426743 -0.520736 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1452064 2.3370868 1.8366790 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1338617759 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.598218186 A.U. after 14 cycles Convg = 0.5298D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026301009 0.014728713 0.026005265 2 1 -0.004336558 0.004142585 0.004042848 3 1 0.061186056 -0.092205476 -0.105365271 4 6 -0.007433332 0.009988981 0.006569918 5 1 0.000136291 0.007901959 -0.004423055 6 6 0.007577416 -0.013091310 0.005155697 7 1 0.003503062 0.000316083 -0.006210636 8 1 -0.002592261 0.008692213 -0.000647801 9 6 0.013935336 -0.013972900 0.000264367 10 1 -0.004732657 0.003375280 -0.009213929 11 1 -0.003523051 -0.000865824 0.004457052 12 6 -0.000266868 -0.013005810 0.006358928 13 1 -0.038186964 0.094036099 0.079487133 14 6 0.000676224 -0.014422809 -0.011199348 15 1 0.001738587 0.000838643 0.002417487 16 1 -0.001380273 0.003543574 0.002301347 ------------------------------------------------------------------- Cartesian Forces: Max 0.105365271 RMS 0.030064954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.103731811 RMS 0.014068681 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.202 exceeds DXMaxT= 0.505 scaled by 0.840 Quartic linear search produced a step of 1.67923. Iteration 1 RMS(Cart)= 0.11980553 RMS(Int)= 0.07429735 Iteration 2 RMS(Cart)= 0.03751531 RMS(Int)= 0.04784032 Iteration 3 RMS(Cart)= 0.03191598 RMS(Int)= 0.02317599 Iteration 4 RMS(Cart)= 0.02944657 RMS(Int)= 0.00315654 Iteration 5 RMS(Cart)= 0.00022296 RMS(Int)= 0.00314233 Iteration 6 RMS(Cart)= 0.00000104 RMS(Int)= 0.00314233 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00314233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03836 -0.00604 0.01830 0.00000 0.01830 2.05666 R2 2.20979 -0.04632 0.20976 0.00000 0.20600 2.41579 R3 2.48493 0.00470 -0.08480 0.00000 -0.08370 2.40123 R4 1.73622 0.10373 0.86962 0.00000 0.86643 2.60264 R5 2.02891 0.00234 0.00773 0.00000 0.00773 2.03665 R6 2.95267 -0.01431 0.04825 0.00000 0.05213 3.00480 R7 2.04308 0.00254 0.02360 0.00000 0.02360 2.06668 R8 2.04281 0.00250 0.02329 0.00000 0.02329 2.06611 R9 2.99252 -0.00238 0.09269 0.00000 0.09652 3.08905 R10 2.03838 0.00312 0.01833 0.00000 0.01833 2.05671 R11 2.04314 0.00273 0.02366 0.00000 0.02366 2.06680 R12 2.89379 0.00063 -0.01891 0.00000 -0.01948 2.87431 R13 2.17056 -0.02855 0.16578 0.00000 0.16273 2.33328 R14 2.50028 -0.01098 -0.06793 0.00000 -0.06793 2.43235 R15 2.02970 0.00023 0.00861 0.00000 0.00861 2.03831 R16 2.02779 0.00004 0.00648 0.00000 0.00648 2.03427 A1 2.19947 -0.00111 0.11966 0.00000 0.11968 2.31915 A2 2.16628 0.00691 0.07586 0.00000 0.07588 2.24216 A3 1.91743 -0.00579 -0.19552 0.00000 -0.19557 1.72186 A4 2.86244 0.00020 0.02634 0.00000 0.02584 2.88827 A5 2.08197 0.00748 -0.01239 0.00000 -0.01558 2.06639 A6 2.14295 0.00194 0.05128 0.00000 0.05755 2.20051 A7 2.05813 -0.00943 -0.03909 0.00000 -0.04239 2.01574 A8 1.90781 -0.00104 -0.00413 0.00000 -0.00928 1.89853 A9 1.83073 0.00149 -0.08976 0.00000 -0.09193 1.73880 A10 2.05203 0.00167 0.16034 0.00000 0.17157 2.22359 A11 1.91676 -0.00279 0.00653 0.00000 0.00454 1.92130 A12 1.85527 0.00251 -0.06273 0.00000 -0.06797 1.78729 A13 1.89974 -0.00230 -0.01246 0.00000 -0.01314 1.88660 A14 1.92420 -0.00831 0.01520 0.00000 0.01490 1.93910 A15 1.86239 0.00144 -0.05411 0.00000 -0.05503 1.80736 A16 1.99506 0.00928 0.09491 0.00000 0.09799 2.09305 A17 1.91600 -0.00055 0.00599 0.00000 0.00610 1.92209 A18 1.83765 0.00125 -0.08155 0.00000 -0.08168 1.75597 A19 1.92872 -0.00352 0.01989 0.00000 0.01813 1.94686 A20 1.94751 0.00054 -0.16392 0.00000 -0.17066 1.77686 A21 2.16524 0.00437 0.07557 0.00000 0.07808 2.24333 A22 2.16963 -0.00497 0.08716 0.00000 0.09000 2.25963 A23 2.21456 -0.00576 0.05405 0.00000 0.04621 2.26077 A24 2.11249 0.00110 0.01582 0.00000 0.01581 2.12830 A25 2.09927 0.00382 0.00767 0.00000 0.00766 2.10693 A26 2.07140 -0.00492 -0.02353 0.00000 -0.02354 2.04786 D1 1.84510 0.00428 0.01568 0.00000 0.01533 1.86043 D2 -1.29516 0.00381 0.01764 0.00000 0.01960 -1.27556 D3 0.01799 0.00195 0.01993 0.00000 0.01939 0.03739 D4 3.14151 0.00139 -0.00007 0.00000 0.00009 -3.14159 D5 -3.12490 0.00240 0.01802 0.00000 0.01545 -3.10944 D6 -0.00138 0.00184 -0.00198 0.00000 -0.00385 -0.00523 D7 1.25760 -0.00258 -0.01660 0.00000 -0.01611 1.24149 D8 1.90400 0.00556 0.06415 0.00000 0.06406 1.96807 D9 -2.32476 0.00261 0.01943 0.00000 0.01998 -2.30478 D10 -0.21182 0.00183 0.03877 0.00000 0.03201 -0.17982 D11 -1.25543 0.00517 0.04449 0.00000 0.04548 -1.20996 D12 0.79899 0.00222 -0.00023 0.00000 0.00139 0.80038 D13 2.91193 0.00144 0.01911 0.00000 0.01342 2.92534 D14 2.84945 0.00587 0.06093 0.00000 0.05863 2.90807 D15 -1.35395 0.00149 0.04452 0.00000 0.04171 -1.31225 D16 0.78364 0.00403 0.09221 0.00000 0.08707 0.87071 D17 0.70662 0.00406 0.00736 0.00000 0.00814 0.71476 D18 2.78640 -0.00032 -0.00905 0.00000 -0.00878 2.77763 D19 -1.35919 0.00222 0.03864 0.00000 0.03659 -1.32260 D20 -1.35702 0.00715 0.04194 0.00000 0.04345 -1.31357 D21 0.72277 0.00278 0.02553 0.00000 0.02653 0.74930 D22 2.86036 0.00532 0.07322 0.00000 0.07189 2.93225 D23 -0.97122 -0.00116 0.06209 0.00000 0.05397 -0.91726 D24 2.12900 -0.00302 0.01661 0.00000 0.01290 2.14189 D25 -3.08557 0.00283 0.04076 0.00000 0.03839 -3.04718 D26 0.01464 0.00097 -0.00472 0.00000 -0.00268 0.01196 D27 1.12982 0.00458 0.07051 0.00000 0.06821 1.19803 D28 -2.05315 0.00272 0.02504 0.00000 0.02714 -2.02601 D29 0.45155 -0.00226 -0.01127 0.00000 -0.01298 0.43857 D30 -2.64854 -0.00066 0.03445 0.00000 0.02907 -2.61947 D31 0.00841 0.00023 0.00995 0.00000 0.01235 0.02076 D32 -3.12617 -0.00001 0.01780 0.00000 0.02020 -3.10597 D33 3.10342 -0.00170 -0.04327 0.00000 -0.04568 3.05774 D34 -0.03116 -0.00193 -0.03542 0.00000 -0.03783 -0.06899 Item Value Threshold Converged? Maximum Force 0.103732 0.000450 NO RMS Force 0.014069 0.000300 NO Maximum Displacement 0.764703 0.001800 NO RMS Displacement 0.211290 0.001200 NO Predicted change in Energy=-1.646979D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.298087 -0.225894 -1.347446 2 1 0 2.822704 -1.160398 -1.537072 3 1 0 1.706304 0.245866 -0.317158 4 6 0 2.106269 0.747960 -2.140817 5 1 0 2.468240 0.663835 -3.152468 6 6 0 1.327876 2.092454 -1.802040 7 1 0 2.040213 2.922277 -1.806280 8 1 0 0.676530 2.152330 -2.678139 9 6 0 0.426085 2.410569 -0.476270 10 1 0 0.208437 3.473949 -0.396324 11 1 0 -0.496187 1.849891 -0.653025 12 6 0 0.990369 2.135281 0.909118 13 1 0 1.349971 0.958581 0.806190 14 6 0 1.141906 2.954246 1.890479 15 1 0 0.843468 3.988496 1.821945 16 1 0 1.588788 2.628903 2.814210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088338 0.000000 3 H 1.278381 2.170742 0.000000 4 C 1.270678 2.125939 1.933339 0.000000 5 H 2.019573 2.462311 2.965506 1.077747 0.000000 6 C 2.553959 3.589675 2.399577 1.590073 2.272672 7 H 3.191866 4.165694 3.080934 2.200894 2.663830 8 H 3.171142 4.108804 3.204570 2.074880 2.377148 9 C 3.348772 4.429547 2.519963 2.891021 3.792560 10 H 4.354320 5.441770 3.559549 3.751805 4.538698 11 H 3.549517 4.567102 2.745299 3.193831 4.054846 12 C 3.518146 4.494752 2.363515 3.531572 4.565714 13 H 2.634398 3.485669 1.377260 3.049787 4.124121 14 C 4.683397 5.612797 3.539425 4.695641 5.695302 15 H 5.470104 6.458442 4.396308 5.272497 6.199842 16 H 5.096308 5.900425 3.936768 5.325226 6.343199 6 7 8 9 10 6 C 0.000000 7 H 1.093640 0.000000 8 H 1.093337 1.792370 0.000000 9 C 1.634653 2.153180 2.231062 0.000000 10 H 2.266651 2.376493 2.678146 1.088365 0.000000 11 H 2.169396 2.985521 2.359624 1.093704 1.788842 12 C 2.732421 3.015780 3.601000 1.521020 2.026729 13 H 2.844121 3.340291 3.744211 2.146285 3.012676 14 C 3.796310 3.804472 4.661751 2.531697 2.524069 15 H 4.118604 3.966490 4.863140 2.818840 2.364052 16 H 4.654634 4.651751 5.587955 3.496685 3.595414 11 12 13 14 15 11 H 0.000000 12 C 2.175221 0.000000 13 H 2.516355 1.234719 0.000000 14 C 3.220616 1.287143 2.280714 0.000000 15 H 3.534655 2.071048 3.235536 1.078626 0.000000 16 H 4.120158 2.056974 2.622814 1.076489 1.840810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979500 -1.174326 0.123588 2 1 0 -2.782320 -1.909121 0.129717 3 1 0 -0.744441 -1.232639 0.448373 4 6 0 -2.024982 0.043099 -0.237562 5 1 0 -2.971291 0.447851 -0.557269 6 6 0 -0.811237 1.070200 -0.222774 7 1 0 -0.555662 1.328043 -1.254397 8 1 0 -1.295909 1.918925 0.267273 9 6 0 0.658563 0.860595 0.461217 10 1 0 1.361245 1.618434 0.119960 11 1 0 0.463438 0.982492 1.530448 12 6 0 1.453128 -0.405345 0.179149 13 1 0 0.631795 -1.285509 0.453476 14 6 0 2.636628 -0.515913 -0.314652 15 1 0 3.227691 0.346839 -0.578732 16 1 0 3.069854 -1.485170 -0.492654 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8467891 1.8664909 1.5659906 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1484019031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.587146698 A.U. after 13 cycles Convg = 0.5448D-08 -V/T = 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043152365 0.006188390 0.110767270 2 1 -0.010681248 0.011532128 0.010858409 3 1 0.054079021 -0.078356065 -0.053887607 4 6 -0.010918650 0.057154591 -0.042957822 5 1 -0.001825772 0.012719183 -0.004121744 6 6 0.012773717 0.003714615 -0.001797629 7 1 -0.000305677 -0.007780885 -0.011142354 8 1 -0.001750165 0.014987798 0.009575084 9 6 -0.003695445 -0.003859212 -0.006721748 10 1 -0.005246708 -0.000402118 -0.025381604 11 1 0.002111442 0.005218071 0.011168230 12 6 0.022505591 -0.112075359 -0.070028550 13 1 -0.019033594 0.075874912 0.045273869 14 6 0.007273254 0.013870642 0.028378826 15 1 0.000130255 -0.002461044 0.000676425 16 1 -0.002263655 0.003674351 -0.000659055 ------------------------------------------------------------------- Cartesian Forces: Max 0.112075359 RMS 0.035566628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.093881947 RMS 0.020366180 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00323 0.00544 0.00922 0.01031 0.01361 Eigenvalues --- 0.01565 0.02167 0.02626 0.02682 0.02683 Eigenvalues --- 0.03697 0.05136 0.05417 0.08743 0.10007 Eigenvalues --- 0.10573 0.11379 0.12446 0.13929 0.15987 Eigenvalues --- 0.16000 0.16000 0.16119 0.17944 0.19086 Eigenvalues --- 0.21014 0.21775 0.27325 0.28107 0.28382 Eigenvalues --- 0.36833 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37256 0.40075 Eigenvalues --- 0.53574 0.58573 RFO step: Lambda=-3.75945235D-02 EMin= 3.23299702D-03 Quartic linear search produced a step of -0.61491. Iteration 1 RMS(Cart)= 0.12420641 RMS(Int)= 0.01440455 Iteration 2 RMS(Cart)= 0.02125308 RMS(Int)= 0.00099778 Iteration 3 RMS(Cart)= 0.00013746 RMS(Int)= 0.00098779 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00098779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05666 -0.01694 -0.01125 -0.02176 -0.03301 2.02365 R2 2.41579 -0.09388 -0.12667 -0.12221 -0.24820 2.16759 R3 2.40123 0.07801 0.05146 0.04354 0.09529 2.49652 R4 2.60264 0.00535 -0.53277 0.21992 -0.31240 2.29025 R5 2.03665 0.00226 -0.00475 0.00668 0.00192 2.03857 R6 3.00480 -0.02885 -0.03205 -0.05514 -0.08756 2.91724 R7 2.06668 -0.00606 -0.01451 0.00189 -0.01262 2.05406 R8 2.06611 -0.00581 -0.01432 0.00201 -0.01232 2.05379 R9 3.08905 -0.02021 -0.05935 -0.02193 -0.08209 3.00696 R10 2.05671 -0.00121 -0.01127 0.00630 -0.00497 2.05175 R11 2.06680 -0.00626 -0.01455 0.00202 -0.01253 2.05427 R12 2.87431 0.01413 0.01198 0.00851 0.02046 2.89477 R13 2.33328 -0.06956 -0.10006 -0.08386 -0.18378 2.14950 R14 2.43235 0.03185 0.04177 -0.00301 0.03876 2.47110 R15 2.03831 -0.00244 -0.00529 -0.00061 -0.00590 2.03241 R16 2.03427 -0.00262 -0.00398 -0.00135 -0.00533 2.02894 A1 2.31915 -0.02087 -0.07359 -0.04435 -0.11843 2.20072 A2 2.24216 -0.00288 -0.04666 0.01159 -0.03554 2.20663 A3 1.72186 0.02374 0.12026 0.03262 0.15361 1.87547 A4 2.88827 -0.00526 -0.01589 -0.02747 -0.04624 2.84203 A5 2.06639 0.01931 0.00958 0.05268 0.06236 2.12875 A6 2.20051 -0.01201 -0.03539 0.00004 -0.03564 2.16486 A7 2.01574 -0.00722 0.02607 -0.05244 -0.02628 1.98945 A8 1.89853 -0.00244 0.00570 -0.00912 -0.00038 1.89816 A9 1.73880 0.02248 0.05653 0.04343 0.09901 1.83781 A10 2.22359 -0.02666 -0.10550 -0.02780 -0.13493 2.08866 A11 1.92130 -0.00746 -0.00279 -0.02978 -0.03199 1.88931 A12 1.78729 0.01932 0.04180 0.04223 0.08571 1.87300 A13 1.88660 -0.00618 0.00808 -0.02689 -0.01740 1.86920 A14 1.93910 -0.02358 -0.00916 -0.07288 -0.08078 1.85832 A15 1.80736 0.01763 0.03384 0.03232 0.06613 1.87349 A16 2.09305 -0.00539 -0.06026 0.01869 -0.04122 2.05183 A17 1.92209 -0.00422 -0.00375 -0.02264 -0.02500 1.89709 A18 1.75597 0.02427 0.05023 0.06036 0.10957 1.86554 A19 1.94686 -0.01089 -0.01115 -0.02410 -0.03422 1.91263 A20 1.77686 0.04193 0.10494 0.05161 0.15821 1.93506 A21 2.24333 -0.01667 -0.04801 0.00105 -0.04769 2.19564 A22 2.25963 -0.02499 -0.05534 -0.05208 -0.10837 2.15126 A23 2.26077 -0.02003 -0.02841 -0.05956 -0.08683 2.17394 A24 2.12830 -0.00188 -0.00972 0.00121 -0.00855 2.11975 A25 2.10693 0.00438 -0.00471 0.02087 0.01613 2.12306 A26 2.04786 -0.00249 0.01448 -0.02193 -0.00749 2.04037 D1 1.86043 0.00540 -0.00943 0.06778 0.05791 1.91835 D2 -1.27556 0.00752 -0.01205 0.09374 0.08036 -1.19521 D3 0.03739 0.00067 -0.01193 0.00904 -0.00306 0.03433 D4 -3.14159 0.00339 -0.00005 0.01733 0.01700 -3.12459 D5 -3.10944 -0.00140 -0.00950 -0.01553 -0.02598 -3.13543 D6 -0.00523 0.00131 0.00237 -0.00724 -0.00593 -0.01116 D7 1.24149 0.00033 0.00990 -0.04413 -0.03526 1.20623 D8 1.96807 -0.00123 -0.03939 0.03341 -0.00508 1.96299 D9 -2.30478 -0.00013 -0.01229 0.01692 0.00626 -2.29852 D10 -0.17982 -0.00432 -0.01968 0.00345 -0.01662 -0.19644 D11 -1.20996 0.00192 -0.02796 0.04344 0.01526 -1.19469 D12 0.80038 0.00302 -0.00086 0.02695 0.02661 0.82698 D13 2.92534 -0.00117 -0.00825 0.01348 0.00372 2.92906 D14 2.90807 0.00129 -0.03605 0.06276 0.02719 2.93526 D15 -1.31225 -0.00500 -0.02565 0.01948 -0.00647 -1.31871 D16 0.87071 -0.00808 -0.05354 0.02824 -0.02528 0.84543 D17 0.71476 0.00556 -0.00501 0.05284 0.04897 0.76373 D18 2.77763 -0.00073 0.00540 0.00956 0.01531 2.79293 D19 -1.32260 -0.00381 -0.02250 0.01832 -0.00351 -1.32611 D20 -1.31357 0.00735 -0.02672 0.07738 0.05193 -1.26164 D21 0.74930 0.00106 -0.01631 0.03411 0.01827 0.76757 D22 2.93225 -0.00202 -0.04421 0.04287 -0.00055 2.93171 D23 -0.91726 -0.01470 -0.03318 -0.03704 -0.06871 -0.98597 D24 2.14189 -0.01208 -0.00793 -0.03224 -0.03831 2.10358 D25 -3.04718 -0.00043 -0.02361 -0.00180 -0.02482 -3.07201 D26 0.01196 0.00219 0.00165 0.00300 0.00558 0.01754 D27 1.19803 -0.00415 -0.04195 0.00170 -0.03966 1.15837 D28 -2.02601 -0.00153 -0.01669 0.00650 -0.00926 -2.03527 D29 0.43857 -0.00587 0.00798 -0.04278 -0.03345 0.40513 D30 -2.61947 -0.00914 -0.01787 -0.05131 -0.06652 -2.68599 D31 0.02076 -0.00258 -0.00759 -0.00598 -0.01309 0.00766 D32 -3.10597 -0.00400 -0.01242 -0.01800 -0.02993 -3.13591 D33 3.05774 0.00383 0.02809 0.00575 0.03336 3.09110 D34 -0.06899 0.00241 0.02326 -0.00626 0.01652 -0.05247 Item Value Threshold Converged? Maximum Force 0.093882 0.000450 NO RMS Force 0.020366 0.000300 NO Maximum Displacement 0.546307 0.001800 NO RMS Displacement 0.140758 0.001200 NO Predicted change in Energy=-2.909224D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.202513 -0.090894 -1.145086 2 1 0 2.727826 -1.018372 -1.247979 3 1 0 1.681034 0.288680 -0.196570 4 6 0 2.065373 0.840114 -2.072302 5 1 0 2.467272 0.719969 -3.066171 6 6 0 1.312092 2.170200 -1.856512 7 1 0 2.029037 2.986663 -1.885962 8 1 0 0.650379 2.267258 -2.713187 9 6 0 0.421669 2.368619 -0.552771 10 1 0 0.170983 3.424105 -0.508839 11 1 0 -0.493093 1.798860 -0.695312 12 6 0 1.048972 2.003715 0.796263 13 1 0 1.405808 0.923671 0.798344 14 6 0 1.221343 2.817863 1.804929 15 1 0 0.912967 3.846975 1.754520 16 1 0 1.674888 2.490923 2.721537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070867 0.000000 3 H 1.147039 1.977276 0.000000 4 C 1.321103 2.138299 1.992527 0.000000 5 H 2.101942 2.528940 3.006457 1.078765 0.000000 6 C 2.532098 3.541413 2.536068 1.543737 2.213794 7 H 3.170228 4.115293 3.202227 2.154928 2.592845 8 H 3.229387 4.154273 3.363091 2.109427 2.412426 9 C 3.093776 4.156126 2.457443 2.710547 3.635893 10 H 4.109397 5.178743 3.494089 3.565128 4.373242 11 H 3.322613 4.314691 2.693736 3.059582 3.943189 12 C 3.080078 4.016278 2.080040 3.258175 4.310217 13 H 2.332596 3.115558 1.211948 2.946628 4.012814 14 C 4.257482 5.128980 3.257926 4.433598 5.448037 15 H 5.057416 5.998359 4.130150 5.001381 5.952570 16 H 4.679203 5.401934 3.655853 5.085129 6.104237 6 7 8 9 10 6 C 0.000000 7 H 1.086963 0.000000 8 H 1.086820 1.761404 0.000000 9 C 1.591215 2.177845 2.174852 0.000000 10 H 2.165786 2.353761 2.535206 1.085737 0.000000 11 H 2.178295 3.031446 2.366167 1.087075 1.765557 12 C 2.670986 3.020107 3.541832 1.531847 2.119355 13 H 2.934429 3.442361 3.834938 2.209506 3.079885 14 C 3.719389 3.782002 4.587215 2.529831 2.612338 15 H 4.001303 3.903698 4.746037 2.783972 2.419122 16 H 4.603587 4.647604 5.534968 3.508077 3.683462 11 12 13 14 15 11 H 0.000000 12 C 2.155163 0.000000 13 H 2.569589 1.137467 0.000000 14 C 3.198259 1.307652 2.152952 0.000000 15 H 3.489048 2.081912 3.114943 1.075503 0.000000 16 H 4.105356 2.082264 2.495467 1.073668 1.831535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646505 1.265571 0.137349 2 1 0 2.332154 2.088153 0.136823 3 1 0 0.541216 1.307412 0.441134 4 6 0 1.906249 0.027493 -0.243453 5 1 0 2.887773 -0.274406 -0.573907 6 6 0 0.866662 -1.113722 -0.239921 7 1 0 0.656546 -1.398283 -1.267718 8 1 0 1.359478 -1.949043 0.250536 9 6 0 -0.532214 -0.902686 0.488483 10 1 0 -1.165456 -1.730721 0.184860 11 1 0 -0.354417 -0.974137 1.558537 12 6 0 -1.304415 0.384070 0.181038 13 1 0 -0.670224 1.300986 0.406640 14 6 0 -2.506189 0.451402 -0.330001 15 1 0 -3.062605 -0.435935 -0.574421 16 1 0 -2.984045 1.393204 -0.523457 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3490123 2.1702637 1.7479930 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8544494645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.641922832 A.U. after 13 cycles Convg = 0.6940D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031538117 0.039066723 0.026851396 2 1 -0.002751304 0.000793506 0.002378917 3 1 0.039321519 -0.060836908 -0.052551378 4 6 -0.001775529 0.001061980 -0.000316315 5 1 0.001370921 0.000981941 0.001570033 6 6 0.002391165 -0.007180723 0.007190715 7 1 0.000255213 -0.001736593 -0.002539017 8 1 -0.000258306 0.006248389 0.001899029 9 6 0.006791605 -0.001381000 -0.002868586 10 1 -0.004273898 -0.001674686 -0.003475740 11 1 0.000963535 0.000328324 0.002642535 12 6 0.010546813 -0.038102012 -0.021791456 13 1 -0.021391940 0.058098595 0.034491109 14 6 0.000417354 0.003597627 0.005483270 15 1 0.000489560 -0.000172829 0.000977316 16 1 -0.000558592 0.000907665 0.000058172 ------------------------------------------------------------------- Cartesian Forces: Max 0.060836908 RMS 0.019705720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.048135946 RMS 0.008532686 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 DE= -4.37D-02 DEPred=-2.91D-02 R= 1.50D+00 SS= 1.41D+00 RLast= 6.39D-01 DXNew= 8.4853D-01 1.9169D+00 Trust test= 1.50D+00 RLast= 6.39D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.169 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07394538 RMS(Int)= 0.10080055 Iteration 2 RMS(Cart)= 0.03750294 RMS(Int)= 0.07243245 Iteration 3 RMS(Cart)= 0.03373473 RMS(Int)= 0.04593453 Iteration 4 RMS(Cart)= 0.03155396 RMS(Int)= 0.02108839 Iteration 5 RMS(Cart)= 0.02650087 RMS(Int)= 0.00221647 Iteration 6 RMS(Cart)= 0.00017261 RMS(Int)= 0.00221231 Iteration 7 RMS(Cart)= 0.00000024 RMS(Int)= 0.00221231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02365 -0.00227 -0.02942 0.00000 -0.02942 1.99422 R2 2.16759 -0.04814 -0.08441 0.00000 -0.08482 2.08277 R3 2.49652 -0.00520 0.02319 0.00000 0.02405 2.52057 R4 2.29025 0.03609 1.10806 0.00000 1.10710 3.39735 R5 2.03857 -0.00105 0.01931 0.00000 0.01931 2.05788 R6 2.91724 -0.01060 -0.07087 0.00000 -0.06989 2.84735 R7 2.05406 -0.00107 0.02196 0.00000 0.02196 2.07602 R8 2.05379 -0.00078 0.02195 0.00000 0.02195 2.07575 R9 3.00696 -0.00925 0.02887 0.00000 0.02895 3.03591 R10 2.05175 -0.00078 0.02673 0.00000 0.02673 2.07847 R11 2.05427 -0.00133 0.02227 0.00000 0.02227 2.07654 R12 2.89477 -0.00282 0.00197 0.00000 0.00240 2.89717 R13 2.14950 -0.03230 -0.04211 0.00000 -0.04321 2.10629 R14 2.47110 0.00777 -0.05835 0.00000 -0.05835 2.41276 R15 2.03241 -0.00035 0.00542 0.00000 0.00542 2.03783 R16 2.02894 -0.00046 0.00229 0.00000 0.00229 2.03123 A1 2.20072 -0.00698 0.00249 0.00000 0.00054 2.20126 A2 2.20663 -0.00169 0.08069 0.00000 0.07846 2.28509 A3 1.87547 0.00866 -0.08393 0.00000 -0.08178 1.79369 A4 2.84203 -0.00495 -0.04081 0.00000 -0.04077 2.80126 A5 2.12875 0.00210 0.09357 0.00000 0.09167 2.22042 A6 2.16486 -0.00426 0.04382 0.00000 0.04762 2.21248 A7 1.98945 0.00218 -0.13735 0.00000 -0.13925 1.85020 A8 1.89816 -0.00021 -0.01931 0.00000 -0.02371 1.87445 A9 1.83781 0.00471 0.01417 0.00000 0.01432 1.85214 A10 2.08866 -0.00421 0.07327 0.00000 0.07416 2.16282 A11 1.88931 -0.00215 -0.05490 0.00000 -0.05439 1.83492 A12 1.87300 0.00301 0.03547 0.00000 0.03178 1.90479 A13 1.86920 -0.00124 -0.06109 0.00000 -0.06105 1.80815 A14 1.85832 -0.00230 -0.13177 0.00000 -0.13359 1.72473 A15 1.87349 0.00345 0.02220 0.00000 0.01671 1.89020 A16 2.05183 -0.00111 0.11355 0.00000 0.11419 2.16603 A17 1.89709 -0.00155 -0.03782 0.00000 -0.03960 1.85748 A18 1.86554 0.00279 0.05577 0.00000 0.06068 1.92622 A19 1.91263 -0.00147 -0.03218 0.00000 -0.03661 1.87603 A20 1.93506 0.00950 -0.02490 0.00000 -0.02380 1.91126 A21 2.19564 -0.00426 0.06079 0.00000 0.06021 2.25585 A22 2.15126 -0.00518 -0.03675 0.00000 -0.03751 2.11374 A23 2.17394 -0.00659 -0.08124 0.00000 -0.08169 2.09225 A24 2.11975 0.00080 0.01452 0.00000 0.01446 2.13421 A25 2.12306 0.00053 0.04758 0.00000 0.04751 2.17057 A26 2.04037 -0.00133 -0.06206 0.00000 -0.06212 1.97825 D1 1.91835 0.00425 0.14648 0.00000 0.14875 2.06709 D2 -1.19521 0.00438 0.19991 0.00000 0.19835 -0.99685 D3 0.03433 0.00040 0.03267 0.00000 0.03365 0.06798 D4 -3.12459 0.00168 0.03417 0.00000 0.03514 -3.08945 D5 -3.13543 0.00017 -0.02106 0.00000 -0.02121 3.12655 D6 -0.01116 0.00144 -0.01956 0.00000 -0.01972 -0.03088 D7 1.20623 -0.00087 -0.10273 0.00000 -0.10120 1.10503 D8 1.96299 0.00057 0.11797 0.00000 0.11871 2.08170 D9 -2.29852 0.00039 0.05249 0.00000 0.05258 -2.24594 D10 -0.19644 -0.00012 0.03077 0.00000 0.03259 -0.16385 D11 -1.19469 0.00176 0.12148 0.00000 0.12168 -1.07302 D12 0.82698 0.00158 0.05600 0.00000 0.05555 0.88253 D13 2.92906 0.00107 0.03427 0.00000 0.03556 2.96462 D14 2.93526 0.00093 0.17164 0.00000 0.17090 3.10616 D15 -1.31871 -0.00032 0.07048 0.00000 0.07296 -1.24575 D16 0.84543 -0.00020 0.12357 0.00000 0.13091 0.97634 D17 0.76373 0.00174 0.11422 0.00000 0.10957 0.87330 D18 2.79293 0.00048 0.01307 0.00000 0.01164 2.80457 D19 -1.32611 0.00060 0.06615 0.00000 0.06959 -1.25652 D20 -1.26164 0.00336 0.19076 0.00000 0.18702 -1.07462 D21 0.76757 0.00211 0.08960 0.00000 0.08909 0.85666 D22 2.93171 0.00222 0.14269 0.00000 0.14704 3.07875 D23 -0.98597 -0.00351 -0.02949 0.00000 -0.02510 -1.01107 D24 2.10358 -0.00239 -0.05083 0.00000 -0.04697 2.05661 D25 -3.07201 -0.00195 0.02714 0.00000 0.02464 -3.04736 D26 0.01754 -0.00084 0.00580 0.00000 0.00278 0.02032 D27 1.15837 -0.00091 0.05710 0.00000 0.05862 1.21699 D28 -2.03527 0.00021 0.03576 0.00000 0.03675 -1.99852 D29 0.40513 -0.00249 -0.09286 0.00000 -0.08937 0.31575 D30 -2.68599 -0.00358 -0.07490 0.00000 -0.07301 -2.75900 D31 0.00766 -0.00087 -0.00148 0.00000 -0.00145 0.00621 D32 -3.13591 -0.00108 -0.01946 0.00000 -0.01943 3.12785 D33 3.09110 0.00078 -0.02464 0.00000 -0.02468 3.06642 D34 -0.05247 0.00057 -0.04262 0.00000 -0.04265 -0.09513 Item Value Threshold Converged? Maximum Force 0.048136 0.000450 NO RMS Force 0.008533 0.000300 NO Maximum Displacement 0.477782 0.001800 NO RMS Displacement 0.175258 0.001200 NO Predicted change in Energy=-3.982261D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218368 -0.257134 -1.349157 2 1 0 2.726938 -1.169467 -1.499685 3 1 0 1.741713 0.074130 -0.412245 4 6 0 2.067916 0.801292 -2.146779 5 1 0 2.411710 0.905564 -3.174796 6 6 0 1.367695 2.092205 -1.809825 7 1 0 2.108254 2.899280 -1.894009 8 1 0 0.652810 2.272915 -2.623980 9 6 0 0.492331 2.317103 -0.481628 10 1 0 0.221560 3.372080 -0.634740 11 1 0 -0.437769 1.740207 -0.579589 12 6 0 1.019617 2.102827 0.941927 13 1 0 1.380618 1.053979 1.051175 14 6 0 1.145408 2.946130 1.892282 15 1 0 0.865386 3.981868 1.784030 16 1 0 1.516505 2.705370 2.871921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.055297 0.000000 3 H 1.102153 1.923467 0.000000 4 C 1.333830 2.176449 1.908869 0.000000 5 H 2.173064 2.685353 2.961734 1.088984 0.000000 6 C 2.540719 3.547144 2.483092 1.506753 2.088356 7 H 3.204987 4.134364 3.211145 2.113546 2.389017 8 H 3.236865 4.173253 3.303352 2.096645 2.294946 9 C 3.218463 4.264513 2.568403 2.748250 3.595776 10 H 4.203430 5.258392 3.638247 3.507740 4.163212 11 H 3.411257 4.396379 2.748447 3.100985 3.943509 12 C 3.500784 4.425417 2.543779 3.511841 4.507634 13 H 2.860496 3.641864 1.797802 3.280723 4.352472 14 C 4.681781 5.562806 3.730255 4.665337 5.607380 15 H 5.442110 6.386267 4.567492 5.197442 6.036946 16 H 5.204473 5.965772 4.214248 5.396009 6.372086 6 7 8 9 10 6 C 0.000000 7 H 1.098583 0.000000 8 H 1.098438 1.744566 0.000000 9 C 1.606533 2.223726 2.148808 0.000000 10 H 2.081472 2.317091 2.313269 1.099881 0.000000 11 H 2.212936 3.090856 2.377535 1.098859 1.760899 12 C 2.773699 3.140382 3.588755 1.533119 2.175724 13 H 3.043584 3.550873 3.939832 2.175781 3.091815 14 C 3.805811 3.907079 4.592656 2.541188 2.724109 15 H 4.091324 4.030470 4.732469 2.836163 2.576200 16 H 4.724072 4.806439 5.580135 3.527885 3.797111 11 12 13 14 15 11 H 0.000000 12 C 2.137867 0.000000 13 H 2.537092 1.114603 0.000000 14 C 3.173460 1.276777 2.083991 0.000000 15 H 3.508554 2.064878 3.061874 1.078371 0.000000 16 H 4.082112 2.082026 2.461843 1.074881 1.799141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.935836 1.218994 0.114080 2 1 0 2.668532 1.977337 0.072555 3 1 0 0.881181 1.349812 0.406193 4 6 0 1.984571 -0.063840 -0.247946 5 1 0 2.849232 -0.610531 -0.621278 6 6 0 0.852262 -1.056946 -0.204076 7 1 0 0.680426 -1.404805 -1.231865 8 1 0 1.236225 -1.933632 0.334960 9 6 0 -0.563782 -0.771547 0.498999 10 1 0 -1.065877 -1.720021 0.258094 11 1 0 -0.413855 -0.767068 1.587573 12 6 0 -1.471161 0.415088 0.154015 13 1 0 -0.914007 1.367610 0.310925 14 6 0 -2.655574 0.414513 -0.322770 15 1 0 -3.186183 -0.497397 -0.545835 16 1 0 -3.228581 1.301125 -0.525136 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8971839 1.8871668 1.5878497 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3036051321 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.651544987 A.U. after 13 cycles Convg = 0.6988D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.030187623 0.070621866 0.013215977 2 1 0.002159268 -0.007135208 -0.003736701 3 1 0.015610908 -0.041351397 -0.003766992 4 6 0.009624829 -0.015125994 -0.017182339 5 1 0.005916471 -0.015862226 0.007092055 6 6 -0.007563568 0.007981395 0.013836355 7 1 -0.005152889 -0.005252967 0.004988611 8 1 0.004252698 0.000322531 0.005963894 9 6 -0.009438699 0.018290112 -0.013064225 10 1 -0.004177280 -0.007865550 0.011515041 11 1 0.009221855 0.001934908 -0.001039682 12 6 0.022648589 -0.073489417 -0.063224341 13 1 -0.011541908 0.025890729 0.010902392 14 6 -0.001449366 0.047499043 0.039462433 15 1 -0.001092046 -0.001408499 -0.002005310 16 1 0.001168760 -0.005049325 -0.002957169 ------------------------------------------------------------------- Cartesian Forces: Max 0.073489417 RMS 0.022866136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.052651910 RMS 0.010975251 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00326 0.00471 0.00978 0.01075 0.01399 Eigenvalues --- 0.01548 0.02270 0.02682 0.02684 0.02707 Eigenvalues --- 0.03400 0.03821 0.05141 0.05507 0.10744 Eigenvalues --- 0.10958 0.11053 0.11730 0.14067 0.15943 Eigenvalues --- 0.15997 0.16001 0.16784 0.18044 0.19341 Eigenvalues --- 0.21114 0.22729 0.27243 0.28246 0.28643 Eigenvalues --- 0.33078 0.36753 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37406 0.37729 Eigenvalues --- 0.56515 0.59006 RFO step: Lambda=-1.92230446D-02 EMin= 3.25809675D-03 Quartic linear search produced a step of -0.39199. Iteration 1 RMS(Cart)= 0.06952343 RMS(Int)= 0.01247480 Iteration 2 RMS(Cart)= 0.01515208 RMS(Int)= 0.00100785 Iteration 3 RMS(Cart)= 0.00006715 RMS(Int)= 0.00100606 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00100606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99422 0.00774 0.01153 0.00709 0.01862 2.01284 R2 2.08277 -0.02880 0.03325 -0.10081 -0.06730 2.01547 R3 2.52057 -0.02293 -0.00943 -0.03514 -0.04505 2.47553 R4 3.39735 -0.00440 -0.43397 0.12844 -0.30450 3.09285 R5 2.05788 -0.00635 -0.00757 -0.00808 -0.01565 2.04224 R6 2.84735 0.00958 0.02740 -0.00538 0.02141 2.86876 R7 2.07602 -0.00771 -0.00861 -0.00771 -0.01631 2.05971 R8 2.07575 -0.00714 -0.00861 -0.00664 -0.01525 2.06050 R9 3.03591 -0.01170 -0.01135 -0.03320 -0.04442 2.99149 R10 2.07847 -0.00812 -0.01048 -0.00849 -0.01896 2.05951 R11 2.07654 -0.00873 -0.00873 -0.00926 -0.01799 2.05855 R12 2.89717 -0.00591 -0.00094 -0.02188 -0.02376 2.87342 R13 2.10629 -0.02342 0.01694 -0.07178 -0.05412 2.05218 R14 2.41276 0.05265 0.02287 0.04412 0.06699 2.47975 R15 2.03783 -0.00087 -0.00212 -0.00053 -0.00266 2.03517 R16 2.03123 -0.00116 -0.00090 -0.00135 -0.00225 2.02898 A1 2.20126 -0.00987 -0.00021 -0.04352 -0.04356 2.15770 A2 2.28509 -0.01422 -0.03076 -0.03877 -0.06927 2.21582 A3 1.79369 0.02407 0.03206 0.08246 0.11429 1.90798 A4 2.80126 -0.01690 0.01598 -0.08106 -0.06453 2.73673 A5 2.22042 -0.01121 -0.03593 -0.03116 -0.06662 2.15380 A6 2.21248 -0.01285 -0.01867 -0.03031 -0.04993 2.16255 A7 1.85020 0.02409 0.05458 0.06159 0.11663 1.96683 A8 1.87445 0.00182 0.00929 0.01046 0.01881 1.89326 A9 1.85214 0.00267 -0.00562 0.01664 0.01187 1.86400 A10 2.16282 -0.00212 -0.02907 -0.01459 -0.04344 2.11938 A11 1.83492 0.00069 0.02132 -0.00239 0.01881 1.85372 A12 1.90479 -0.00226 -0.01246 -0.00659 -0.01783 1.88696 A13 1.80815 -0.00026 0.02393 -0.00178 0.02146 1.82961 A14 1.72473 0.01230 0.05237 0.04644 0.09818 1.82290 A15 1.89020 0.00306 -0.00655 -0.00089 -0.00606 1.88414 A16 2.16603 -0.01346 -0.04476 -0.01957 -0.06484 2.10119 A17 1.85748 -0.00214 0.01552 -0.00815 0.00708 1.86457 A18 1.92622 -0.00400 -0.02379 -0.02226 -0.04457 1.88165 A19 1.87603 0.00532 0.01435 0.00629 0.02008 1.89611 A20 1.91126 0.02103 0.00933 0.06043 0.06801 1.97927 A21 2.25585 -0.01915 -0.02360 -0.03739 -0.06090 2.19495 A22 2.11374 -0.00162 0.01470 -0.01967 -0.00483 2.10892 A23 2.09225 -0.01196 0.03202 -0.05113 -0.01736 2.07489 A24 2.13421 0.00059 -0.00567 0.00673 0.00107 2.13528 A25 2.17057 -0.00616 -0.01862 -0.01335 -0.03197 2.13860 A26 1.97825 0.00557 0.02435 0.00667 0.03102 2.00927 D1 2.06709 0.00570 -0.05831 0.09584 0.03645 2.10354 D2 -0.99685 0.00634 -0.07775 0.09455 0.01724 -0.97961 D3 0.06798 -0.00090 -0.01319 -0.01337 -0.02708 0.04090 D4 -3.08945 0.00172 -0.01378 -0.00173 -0.01602 -3.10547 D5 3.12655 -0.00116 0.00831 -0.01183 -0.00496 3.12159 D6 -0.03088 0.00145 0.00773 -0.00019 0.00610 -0.02478 D7 1.10503 0.00202 0.03967 -0.05601 -0.01670 1.08833 D8 2.08170 -0.00393 -0.04653 -0.00338 -0.05159 2.03011 D9 -2.24594 -0.00113 -0.02061 0.00607 -0.01571 -2.26165 D10 -0.16385 -0.00050 -0.01277 0.00877 -0.00591 -0.16976 D11 -1.07302 -0.00196 -0.04770 0.00573 -0.04279 -1.11581 D12 0.88253 0.00083 -0.02178 0.01517 -0.00691 0.87562 D13 2.96462 0.00146 -0.01394 0.01787 0.00289 2.96751 D14 3.10616 -0.00368 -0.06699 0.03538 -0.03303 3.07313 D15 -1.24575 -0.00006 -0.02860 0.04535 0.01559 -1.23016 D16 0.97634 -0.00111 -0.05132 0.03573 -0.01761 0.95873 D17 0.87330 -0.00191 -0.04295 0.04070 -0.00289 0.87041 D18 2.80457 0.00171 -0.00456 0.05068 0.04573 2.85030 D19 -1.25652 0.00066 -0.02728 0.04106 0.01253 -1.24399 D20 -1.07462 -0.00166 -0.07331 0.04686 -0.02690 -1.10151 D21 0.85666 0.00196 -0.03492 0.05684 0.02172 0.87838 D22 3.07875 0.00091 -0.05764 0.04722 -0.01147 3.06727 D23 -1.01107 -0.00450 0.00984 -0.05169 -0.04394 -1.05501 D24 2.05661 -0.00009 0.01841 0.00178 0.01890 2.07551 D25 -3.04736 -0.00806 -0.00966 -0.08205 -0.09299 -3.14035 D26 0.02032 -0.00365 -0.00109 -0.02857 -0.03015 -0.00983 D27 1.21699 -0.00640 -0.02298 -0.06414 -0.08870 1.12828 D28 -1.99852 -0.00198 -0.01441 -0.01067 -0.02587 -2.02438 D29 0.31575 -0.00362 0.03503 -0.01909 0.01476 0.33052 D30 -2.75900 -0.00663 0.02862 -0.06618 -0.04161 -2.80061 D31 0.00621 -0.00214 0.00057 -0.02687 -0.02571 -0.01950 D32 3.12785 -0.00201 0.00762 -0.02385 -0.01565 3.11220 D33 3.06642 0.00340 0.00967 0.03475 0.04384 3.11026 D34 -0.09513 0.00354 0.01672 0.03777 0.05390 -0.04122 Item Value Threshold Converged? Maximum Force 0.052652 0.000450 NO RMS Force 0.010975 0.000300 NO Maximum Displacement 0.192929 0.001800 NO RMS Displacement 0.080437 0.001200 NO Predicted change in Energy=-1.412932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164965 -0.161145 -1.268497 2 1 0 2.678157 -1.082631 -1.416967 3 1 0 1.694990 0.111989 -0.350874 4 6 0 2.064977 0.830521 -2.118602 5 1 0 2.480522 0.803470 -3.115854 6 6 0 1.351445 2.136014 -1.816703 7 1 0 2.082861 2.943664 -1.843645 8 1 0 0.665416 2.318890 -2.644243 9 6 0 0.470475 2.313068 -0.513431 10 1 0 0.155320 3.356062 -0.537945 11 1 0 -0.428419 1.709086 -0.631149 12 6 0 1.063987 2.038690 0.859349 13 1 0 1.411203 1.017167 0.982841 14 6 0 1.182895 2.911643 1.831845 15 1 0 0.872934 3.937615 1.726212 16 1 0 1.587334 2.654245 2.792567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065151 0.000000 3 H 1.066542 1.878906 0.000000 4 C 1.309992 2.128012 1.943719 0.000000 5 H 2.107792 2.546106 2.956404 1.080704 0.000000 6 C 2.497857 3.504231 2.522570 1.518085 2.176759 7 H 3.158699 4.092369 3.224468 2.131031 2.521324 8 H 3.208100 4.138561 3.345143 2.109576 2.411125 9 C 3.092434 4.149820 2.524007 2.704986 3.618256 10 H 4.116203 5.180674 3.595775 3.538873 4.309049 11 H 3.260310 4.249943 2.671730 3.033383 3.931391 12 C 3.252561 4.186861 2.361140 3.365983 4.397110 13 H 2.650490 3.431239 1.636667 3.175091 4.241275 14 C 4.474216 5.361419 3.586721 4.551391 5.532445 15 H 5.238078 6.192033 4.430065 5.085035 5.987721 16 H 4.975170 5.733613 4.044239 5.260578 6.255604 6 7 8 9 10 6 C 0.000000 7 H 1.089951 0.000000 8 H 1.090368 1.743688 0.000000 9 C 1.583027 2.183325 2.139719 0.000000 10 H 2.134117 2.364389 2.402584 1.089845 0.000000 11 H 2.180762 3.049730 2.370840 1.089340 1.749848 12 C 2.693206 3.027087 3.537305 1.520547 2.124518 13 H 3.015434 3.485906 3.925102 2.191611 3.059488 14 C 3.733887 3.784203 4.544722 2.523123 2.620939 15 H 4.003372 3.898172 4.665212 2.795912 2.445318 16 H 4.644306 4.671592 5.524608 3.506193 3.692631 11 12 13 14 15 11 H 0.000000 12 C 2.134830 0.000000 13 H 2.543212 1.085965 0.000000 14 C 3.179436 1.312225 2.088534 0.000000 15 H 3.495284 2.096155 3.061266 1.076964 0.000000 16 H 4.083921 2.095264 2.446661 1.073691 1.815081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791298 1.205750 0.129771 2 1 0 2.519909 1.981904 0.094325 3 1 0 0.783638 1.355549 0.445514 4 6 0 1.943270 -0.035573 -0.260230 5 1 0 2.874104 -0.429230 -0.642989 6 6 0 0.839589 -1.077119 -0.219586 7 1 0 0.620096 -1.387832 -1.240993 8 1 0 1.251018 -1.952803 0.283209 9 6 0 -0.534050 -0.796063 0.515328 10 1 0 -1.136059 -1.682082 0.314536 11 1 0 -0.343971 -0.780273 1.587840 12 6 0 -1.365762 0.423655 0.151177 13 1 0 -0.847895 1.363805 0.316259 14 6 0 -2.586336 0.403661 -0.330208 15 1 0 -3.111937 -0.514875 -0.529926 16 1 0 -3.136962 1.299969 -0.545282 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8178928 2.0261867 1.6864586 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1781239396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.669642005 A.U. after 12 cycles Convg = 0.2866D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007979051 0.019416189 0.005461381 2 1 -0.000551949 -0.002885520 -0.000641449 3 1 0.005818500 -0.029331497 0.005535131 4 6 0.000496809 0.005949746 -0.013050892 5 1 0.001160555 -0.003119362 0.003417491 6 6 -0.002856787 0.006600016 0.003915528 7 1 -0.000655122 -0.002128833 0.000839334 8 1 0.002014515 0.001914058 0.001263203 9 6 -0.002374392 0.004958803 -0.005558682 10 1 -0.001888086 -0.003479075 0.000398935 11 1 0.002738941 -0.000803884 0.000403357 12 6 0.010671361 -0.014533915 -0.013632908 13 1 -0.005224761 0.014587707 0.011253754 14 6 -0.001650573 0.006491804 0.002985033 15 1 -0.000424194 -0.001599188 -0.001469393 16 1 0.000704235 -0.002037048 -0.001119823 ------------------------------------------------------------------- Cartesian Forces: Max 0.029331497 RMS 0.007559033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013465604 RMS 0.003799951 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.81D-02 DEPred=-1.41D-02 R= 1.28D+00 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 1.4270D+00 1.4309D+00 Trust test= 1.28D+00 RLast= 4.77D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00489 0.01035 0.01094 0.01353 Eigenvalues --- 0.01488 0.02257 0.02679 0.02683 0.02936 Eigenvalues --- 0.03558 0.03823 0.05204 0.05650 0.09162 Eigenvalues --- 0.10530 0.10560 0.11127 0.13799 0.15786 Eigenvalues --- 0.15976 0.16001 0.16025 0.17673 0.19215 Eigenvalues --- 0.21275 0.21329 0.27272 0.28247 0.28446 Eigenvalues --- 0.33259 0.36627 0.37179 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37312 0.37456 Eigenvalues --- 0.57547 0.62850 RFO step: Lambda=-8.91375921D-03 EMin= 3.33209495D-03 Quartic linear search produced a step of 0.29061. Iteration 1 RMS(Cart)= 0.07059723 RMS(Int)= 0.00739625 Iteration 2 RMS(Cart)= 0.00544046 RMS(Int)= 0.00254904 Iteration 3 RMS(Cart)= 0.00013098 RMS(Int)= 0.00254797 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00254797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01284 0.00232 0.00541 0.00393 0.00934 2.02218 R2 2.01547 -0.00475 -0.01956 0.00371 -0.01267 2.00280 R3 2.47553 0.00842 -0.01309 0.02356 0.01212 2.48764 R4 3.09285 0.00342 -0.08849 0.16462 0.08008 3.17293 R5 2.04224 -0.00263 -0.00455 -0.00445 -0.00899 2.03324 R6 2.86876 0.00090 0.00622 -0.00761 -0.00258 2.86618 R7 2.05971 -0.00204 -0.00474 -0.00031 -0.00505 2.05466 R8 2.06050 -0.00191 -0.00443 -0.00010 -0.00453 2.05596 R9 2.99149 -0.00585 -0.01291 -0.02501 -0.04030 2.95118 R10 2.05951 -0.00279 -0.00551 -0.00286 -0.00837 2.05114 R11 2.05855 -0.00186 -0.00523 0.00071 -0.00452 2.05404 R12 2.87342 0.00220 -0.00690 -0.00050 -0.01174 2.86168 R13 2.05218 -0.00575 -0.01573 -0.00884 -0.02463 2.02755 R14 2.47975 0.00207 0.01947 -0.01826 0.00121 2.48095 R15 2.03517 -0.00126 -0.00077 -0.00279 -0.00357 2.03160 R16 2.02898 -0.00025 -0.00065 0.00028 -0.00038 2.02861 A1 2.15770 -0.00476 -0.01266 -0.03863 -0.05471 2.10299 A2 2.21582 -0.00435 -0.02013 -0.02637 -0.04937 2.16645 A3 1.90798 0.00914 0.03321 0.06453 0.10378 2.01176 A4 2.73673 -0.01347 -0.01875 -0.10991 -0.13071 2.60602 A5 2.15380 -0.00311 -0.01936 -0.01118 -0.03150 2.12229 A6 2.16255 -0.00167 -0.01451 0.01096 -0.00169 2.16086 A7 1.96683 0.00478 0.03389 0.00024 0.03320 2.00003 A8 1.89326 0.00053 0.00547 0.00935 0.01442 1.90768 A9 1.86400 0.00175 0.00345 0.00979 0.01558 1.87959 A10 2.11938 -0.00314 -0.01262 -0.03381 -0.05037 2.06901 A11 1.85372 -0.00069 0.00547 -0.00506 -0.00024 1.85349 A12 1.88696 0.00045 -0.00518 0.01037 0.00887 1.89583 A13 1.82961 0.00135 0.00624 0.01181 0.01652 1.84613 A14 1.82290 -0.00004 0.02853 -0.00300 0.02560 1.84850 A15 1.88414 0.00300 -0.00176 0.00591 0.00312 1.88726 A16 2.10119 -0.00399 -0.01884 -0.01436 -0.03256 2.06862 A17 1.86457 -0.00063 0.00206 -0.00034 0.00144 1.86600 A18 1.88165 0.00126 -0.01295 0.00759 -0.00382 1.87783 A19 1.89611 0.00059 0.00584 0.00509 0.00945 1.90555 A20 1.97927 0.01220 0.01976 0.04326 0.06078 2.04004 A21 2.19495 -0.00848 -0.01770 -0.02016 -0.03750 2.15745 A22 2.10892 -0.00370 -0.00140 -0.02282 -0.02379 2.08513 A23 2.07489 -0.00680 -0.00504 -0.03762 -0.03625 2.03864 A24 2.13528 -0.00084 0.00031 -0.00407 -0.00377 2.13150 A25 2.13860 -0.00197 -0.00929 -0.00532 -0.01463 2.12397 A26 2.00927 0.00281 0.00902 0.00944 0.01844 2.02771 D1 2.10354 0.00529 0.01059 0.17165 0.17553 2.27907 D2 -0.97961 0.00474 0.00501 0.18020 0.18201 -0.79760 D3 0.04090 0.00007 -0.00787 -0.01555 -0.02617 0.01473 D4 -3.10547 0.00173 -0.00466 -0.01064 -0.01919 -3.12465 D5 3.12159 0.00065 -0.00144 -0.02482 -0.03286 3.08873 D6 -0.02478 0.00231 0.00177 -0.01991 -0.02588 -0.05066 D7 1.08833 -0.00083 -0.00485 -0.10540 -0.11167 0.97666 D8 2.03011 -0.00123 -0.01499 -0.00698 -0.02430 2.00581 D9 -2.26165 -0.00090 -0.00457 -0.00345 -0.00934 -2.27099 D10 -0.16976 0.00029 -0.00172 -0.00237 -0.00870 -0.17846 D11 -1.11581 0.00026 -0.01244 -0.00257 -0.01791 -1.13372 D12 0.87562 0.00059 -0.00201 0.00096 -0.00295 0.87267 D13 2.96751 0.00178 0.00084 0.00203 -0.00231 2.96520 D14 3.07313 -0.00108 -0.00960 0.09358 0.08412 -3.12594 D15 -1.23016 -0.00054 0.00453 0.09429 0.09933 -1.13083 D16 0.95873 -0.00010 -0.00512 0.09542 0.08949 1.04822 D17 0.87041 0.00039 -0.00084 0.09853 0.09683 0.96724 D18 2.85030 0.00093 0.01329 0.09923 0.11204 2.96234 D19 -1.24399 0.00137 0.00364 0.10036 0.10220 -1.14179 D20 -1.10151 0.00036 -0.00782 0.09433 0.08526 -1.01625 D21 0.87838 0.00089 0.00631 0.09504 0.10047 0.97885 D22 3.06727 0.00133 -0.00333 0.09616 0.09063 -3.12528 D23 -1.05501 -0.00531 -0.01277 -0.08765 -0.09932 -1.15433 D24 2.07551 -0.00336 0.00549 -0.05948 -0.05192 2.02359 D25 -3.14035 -0.00353 -0.02702 -0.08001 -0.10797 3.03487 D26 -0.00983 -0.00159 -0.00876 -0.05184 -0.06057 -0.07040 D27 1.12828 -0.00376 -0.02578 -0.08623 -0.11251 1.01577 D28 -2.02438 -0.00182 -0.00752 -0.05805 -0.06512 -2.08950 D29 0.33052 -0.00424 0.00429 -0.04267 -0.03530 0.29521 D30 -2.80061 -0.00603 -0.01209 -0.06929 -0.08051 -2.88113 D31 -0.01950 -0.00082 -0.00747 -0.01166 -0.01830 -0.03780 D32 3.11220 -0.00064 -0.00455 -0.00519 -0.00891 3.10330 D33 3.11026 0.00135 0.01274 0.01883 0.03074 3.14100 D34 -0.04122 0.00153 0.01567 0.02531 0.04014 -0.00108 Item Value Threshold Converged? Maximum Force 0.013466 0.000450 NO RMS Force 0.003800 0.000300 NO Maximum Displacement 0.197023 0.001800 NO RMS Displacement 0.070767 0.001200 NO Predicted change in Energy=-6.306771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.101036 -0.148790 -1.259552 2 1 0 2.598032 -1.074188 -1.463835 3 1 0 1.659289 0.026725 -0.312291 4 6 0 2.052953 0.864614 -2.098372 5 1 0 2.512418 0.814497 -3.069988 6 6 0 1.364333 2.181022 -1.792912 7 1 0 2.106667 2.974523 -1.754541 8 1 0 0.712437 2.415611 -2.631767 9 6 0 0.466870 2.275623 -0.518348 10 1 0 0.069752 3.285734 -0.508339 11 1 0 -0.378331 1.604826 -0.649220 12 6 0 1.100648 2.019601 0.832944 13 1 0 1.453684 1.024310 1.022527 14 6 0 1.198060 2.929683 1.774151 15 1 0 0.858699 3.939589 1.630228 16 1 0 1.622514 2.704966 2.734218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070093 0.000000 3 H 1.059835 1.849136 0.000000 4 C 1.316404 2.111563 2.011745 0.000000 5 H 2.091611 2.480763 2.992208 1.075945 0.000000 6 C 2.501045 3.496669 2.630634 1.516718 2.194633 7 H 3.162298 4.088766 3.312061 2.138416 2.561396 8 H 3.222939 4.135001 3.461687 2.118274 2.448578 9 C 3.016233 4.081303 2.553794 2.646334 3.581903 10 H 4.060343 5.129726 3.631281 3.510429 4.316906 11 H 3.097569 4.086496 2.599196 2.925594 3.852424 12 C 3.175096 4.133870 2.365417 3.291427 4.321834 13 H 2.646339 3.448945 1.679043 3.181924 4.232448 14 C 4.415396 5.336241 3.604600 4.471218 5.446764 15 H 5.158398 6.143001 4.441264 4.978371 5.881583 16 H 4.931846 5.732127 4.056543 5.189036 6.168842 6 7 8 9 10 6 C 0.000000 7 H 1.087280 0.000000 8 H 1.087969 1.739478 0.000000 9 C 1.561699 2.169233 2.132238 0.000000 10 H 2.132242 2.408090 2.383087 1.085415 0.000000 11 H 2.162616 3.045163 2.403672 1.086950 1.745301 12 C 2.643994 2.935818 3.508810 1.514335 2.113025 13 H 3.045105 3.455694 3.979828 2.216728 3.061512 14 C 3.648573 3.644071 4.462311 2.493589 2.570917 15 H 3.881509 3.734360 4.528632 2.745667 2.371378 16 H 4.564656 4.522833 5.450299 3.478366 3.641776 11 12 13 14 15 11 H 0.000000 12 C 2.134532 0.000000 13 H 2.547158 1.072931 0.000000 14 C 3.180092 1.312864 2.064154 0.000000 15 H 3.489591 2.092977 3.036801 1.075076 0.000000 16 H 4.081830 2.087322 2.404785 1.073492 1.823869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.769092 -1.180218 0.132451 2 1 0 -2.544490 -1.916067 0.083660 3 1 0 -0.799562 -1.442243 0.470984 4 6 0 -1.903345 0.062655 -0.280058 5 1 0 -2.830514 0.423717 -0.689507 6 6 0 -0.792624 1.094114 -0.226925 7 1 0 -0.518862 1.379961 -1.239606 8 1 0 -1.194835 1.989227 0.242838 9 6 0 0.509500 0.748591 0.563007 10 1 0 1.147771 1.622717 0.481527 11 1 0 0.250096 0.643230 1.613278 12 6 0 1.321664 -0.453278 0.128140 13 1 0 0.864205 -1.416558 0.246473 14 6 0 2.546244 -0.372737 -0.338259 15 1 0 3.045323 0.569689 -0.474434 16 1 0 3.106777 -1.248438 -0.605347 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8452650 2.0919227 1.7458589 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7618794128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677943115 A.U. after 13 cycles Convg = 0.4187D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001776887 0.010843584 -0.006492625 2 1 -0.000923124 -0.000993584 -0.000080901 3 1 -0.000457641 -0.018668085 0.002848857 4 6 -0.001722540 0.000501476 0.001516835 5 1 0.000245384 -0.001344058 0.000052420 6 6 -0.000466083 0.003379639 0.001480448 7 1 0.000981570 -0.001113829 0.000674532 8 1 0.001269041 0.000650021 -0.000527323 9 6 -0.001995579 -0.000334558 -0.003936099 10 1 -0.001638474 -0.000757253 -0.000108225 11 1 0.001055068 -0.001291325 0.000292793 12 6 0.001720558 -0.000050922 -0.004617665 13 1 -0.001392357 0.005778216 0.005190475 14 6 0.001406399 0.003569113 0.003737246 15 1 -0.000167692 -0.000358475 -0.000035701 16 1 0.000308581 0.000190040 0.000004933 ------------------------------------------------------------------- Cartesian Forces: Max 0.018668085 RMS 0.003788697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011277979 RMS 0.002165398 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.30D-03 DEPred=-6.31D-03 R= 1.32D+00 SS= 1.41D+00 RLast= 5.26D-01 DXNew= 2.4000D+00 1.5766D+00 Trust test= 1.32D+00 RLast= 5.26D-01 DXMaxT set to 1.58D+00 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00333 0.00462 0.01010 0.01037 0.01303 Eigenvalues --- 0.01472 0.02242 0.02670 0.02682 0.03100 Eigenvalues --- 0.03406 0.04140 0.05239 0.05488 0.06827 Eigenvalues --- 0.10161 0.10227 0.10944 0.13268 0.15956 Eigenvalues --- 0.15986 0.16021 0.16262 0.17588 0.19819 Eigenvalues --- 0.21148 0.22102 0.27335 0.28072 0.28557 Eigenvalues --- 0.35178 0.36839 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37258 0.37373 0.38426 Eigenvalues --- 0.57521 0.64128 RFO step: Lambda=-4.92842689D-03 EMin= 3.33401844D-03 Quartic linear search produced a step of 0.75876. Iteration 1 RMS(Cart)= 0.08934523 RMS(Int)= 0.01663047 Iteration 2 RMS(Cart)= 0.01655455 RMS(Int)= 0.00639498 Iteration 3 RMS(Cart)= 0.00046924 RMS(Int)= 0.00638831 Iteration 4 RMS(Cart)= 0.00000547 RMS(Int)= 0.00638831 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00638831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02218 0.00045 0.00709 -0.00133 0.00576 2.02794 R2 2.00280 0.00344 -0.00962 0.01426 0.01298 2.01577 R3 2.48764 -0.00098 0.00919 -0.00677 0.00740 2.49505 R4 3.17293 0.00725 0.06076 0.25135 0.32070 3.49363 R5 2.03324 0.00012 -0.00682 0.00409 -0.00274 2.03050 R6 2.86618 -0.00014 -0.00196 -0.00574 -0.00978 2.85640 R7 2.05466 -0.00012 -0.00383 0.00252 -0.00131 2.05335 R8 2.05596 -0.00021 -0.00344 0.00219 -0.00125 2.05471 R9 2.95118 -0.00151 -0.03058 -0.00338 -0.04033 2.91086 R10 2.05114 -0.00011 -0.00635 0.00390 -0.00245 2.04869 R11 2.05404 -0.00006 -0.00343 0.00229 -0.00114 2.05290 R12 2.86168 0.00269 -0.00891 0.00545 -0.01402 2.84766 R13 2.02755 0.00315 -0.01869 0.01243 -0.00856 2.01899 R14 2.48095 0.00513 0.00092 0.01728 0.01820 2.49915 R15 2.03160 -0.00028 -0.00271 0.00075 -0.00196 2.02964 R16 2.02861 0.00009 -0.00028 0.00071 0.00043 2.02903 A1 2.10299 -0.00191 -0.04152 -0.01921 -0.06869 2.03430 A2 2.16645 -0.00111 -0.03746 -0.00517 -0.04953 2.11692 A3 2.01176 0.00308 0.07874 0.02603 0.11909 2.13085 A4 2.60602 -0.01128 -0.09918 -0.11435 -0.21195 2.39407 A5 2.12229 -0.00297 -0.02390 -0.01544 -0.04123 2.08106 A6 2.16086 0.00322 -0.00128 0.02921 0.03194 2.19280 A7 2.00003 -0.00025 0.02519 -0.01373 0.00921 2.00924 A8 1.90768 -0.00020 0.01094 -0.00421 0.00884 1.91652 A9 1.87959 -0.00080 0.01182 -0.00947 0.00767 1.88725 A10 2.06901 -0.00004 -0.03822 0.00434 -0.04608 2.02293 A11 1.85349 -0.00005 -0.00018 -0.00091 -0.00283 1.85065 A12 1.89583 -0.00029 0.00673 0.00278 0.01941 1.91524 A13 1.84613 0.00142 0.01254 0.00712 0.01643 1.86256 A14 1.84850 0.00046 0.01942 -0.00241 0.01864 1.86715 A15 1.88726 0.00196 0.00237 0.00999 0.00842 1.89568 A16 2.06862 -0.00373 -0.02471 -0.01623 -0.03721 2.03141 A17 1.86600 -0.00049 0.00109 -0.00081 0.00040 1.86640 A18 1.87783 0.00087 -0.00290 0.00313 0.00076 1.87859 A19 1.90555 0.00111 0.00717 0.00704 0.01178 1.91733 A20 2.04004 0.00191 0.04611 -0.00172 0.03856 2.07860 A21 2.15745 -0.00040 -0.02845 0.01147 -0.01475 2.14270 A22 2.08513 -0.00152 -0.01805 -0.00904 -0.02431 2.06082 A23 2.03864 0.00084 -0.02750 0.00181 -0.01430 2.02435 A24 2.13150 -0.00031 -0.00286 0.00160 -0.00127 2.13023 A25 2.12397 0.00029 -0.01110 0.00942 -0.00169 2.12228 A26 2.02771 0.00002 0.01399 -0.01103 0.00295 2.03066 D1 2.27907 0.00316 0.13318 0.08817 0.20247 2.48153 D2 -0.79760 0.00222 0.13811 0.06120 0.18756 -0.61003 D3 0.01473 0.00031 -0.01986 0.00603 -0.02186 -0.00713 D4 -3.12465 0.00064 -0.01456 -0.01435 -0.03923 3.11930 D5 3.08873 0.00126 -0.02494 0.03359 -0.00663 3.08209 D6 -0.05066 0.00159 -0.01964 0.01321 -0.02400 -0.07466 D7 0.97666 -0.00079 -0.08473 -0.04834 -0.13278 0.84389 D8 2.00581 0.00009 -0.01844 0.01313 -0.00969 1.99612 D9 -2.27099 -0.00051 -0.00709 0.00483 -0.00424 -2.27523 D10 -0.17846 0.00070 -0.00660 0.00956 -0.00754 -0.18599 D11 -1.13372 0.00040 -0.01359 -0.00595 -0.02637 -1.16008 D12 0.87267 -0.00019 -0.00224 -0.01425 -0.02092 0.85175 D13 2.96520 0.00101 -0.00175 -0.00953 -0.02421 2.94099 D14 -3.12594 0.00006 0.06383 0.04606 0.11218 -3.01375 D15 -1.13083 0.00063 0.07537 0.04856 0.12601 -1.00482 D16 1.04822 0.00100 0.06790 0.05454 0.12088 1.16910 D17 0.96724 0.00063 0.07347 0.04592 0.11943 1.08666 D18 2.96234 0.00119 0.08501 0.04841 0.13326 3.09560 D19 -1.14179 0.00156 0.07754 0.05439 0.12812 -1.01367 D20 -1.01625 0.00012 0.06469 0.04219 0.10511 -0.91114 D21 0.97885 0.00069 0.07623 0.04468 0.11894 1.09779 D22 -3.12528 0.00106 0.06877 0.05067 0.11381 -3.01147 D23 -1.15433 -0.00234 -0.07536 -0.05618 -0.12599 -1.28032 D24 2.02359 -0.00210 -0.03940 -0.07911 -0.11194 1.91165 D25 3.03487 -0.00111 -0.08192 -0.04450 -0.12619 2.90867 D26 -0.07040 -0.00088 -0.04596 -0.06743 -0.11214 -0.18254 D27 1.01577 -0.00158 -0.08537 -0.04888 -0.13327 0.88250 D28 -2.08950 -0.00135 -0.04941 -0.07181 -0.11922 -2.20872 D29 0.29521 -0.00191 -0.02679 -0.00487 -0.02103 0.27418 D30 -2.88113 -0.00211 -0.06109 0.01751 -0.03429 -2.91542 D31 -0.03780 0.00011 -0.01389 0.01995 0.00651 -0.03130 D32 3.10330 0.00020 -0.00676 0.01813 0.01182 3.11511 D33 3.14100 0.00028 0.02333 -0.00370 0.01918 -3.12300 D34 -0.00108 0.00037 0.03046 -0.00552 0.02449 0.02341 Item Value Threshold Converged? Maximum Force 0.011278 0.000450 NO RMS Force 0.002165 0.000300 NO Maximum Displacement 0.345347 0.001800 NO RMS Displacement 0.093052 0.001200 NO Predicted change in Energy=-5.936305D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050077 -0.166501 -1.284612 2 1 0 2.526050 -1.078137 -1.591204 3 1 0 1.625070 -0.156025 -0.306292 4 6 0 2.046603 0.900468 -2.062311 5 1 0 2.536085 0.855050 -3.017762 6 6 0 1.385378 2.221479 -1.742210 7 1 0 2.141147 2.994295 -1.631566 8 1 0 0.780546 2.513132 -2.597401 9 6 0 0.452094 2.227412 -0.516790 10 1 0 -0.039280 3.193591 -0.497739 11 1 0 -0.322853 1.481161 -0.667506 12 6 0 1.106787 2.021659 0.824790 13 1 0 1.459112 1.047710 1.087033 14 6 0 1.217279 2.986214 1.722795 15 1 0 0.868863 3.984297 1.533057 16 1 0 1.666105 2.812543 2.682620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073140 0.000000 3 H 1.066701 1.820180 0.000000 4 C 1.320322 2.089662 2.092241 0.000000 5 H 2.069681 2.402577 3.033857 1.074496 0.000000 6 C 2.520648 3.494481 2.787801 1.511540 2.195060 7 H 3.181085 4.090780 3.456473 2.139764 2.579512 8 H 3.242770 4.117818 3.617568 2.118939 2.451092 9 C 2.978912 4.047506 2.664761 2.586865 3.532881 10 H 4.034204 5.101396 3.745215 3.472349 4.295555 11 H 2.954049 3.939475 2.570069 2.810161 3.753564 12 C 3.182360 4.178524 2.508041 3.236615 4.262519 13 H 2.729148 3.581973 1.848749 3.207054 4.248097 14 C 4.435951 5.405036 3.762599 4.400584 5.362274 15 H 5.153993 6.175395 4.593181 4.880957 5.769035 16 H 4.976050 5.843156 4.212799 5.129833 6.089581 6 7 8 9 10 6 C 0.000000 7 H 1.086589 0.000000 8 H 1.087306 1.736546 0.000000 9 C 1.540359 2.164194 2.125667 0.000000 10 H 2.126819 2.465674 2.354511 1.084119 0.000000 11 H 2.149677 3.047997 2.450908 1.086347 1.744033 12 C 2.589793 2.837183 3.472661 1.506915 2.106176 13 H 3.063950 3.412499 4.022807 2.231151 3.059655 14 C 3.552370 3.479273 4.367910 2.485363 2.559827 15 H 3.755221 3.551570 4.385523 2.731705 2.360947 16 H 4.472951 4.344065 5.362135 3.471661 3.628804 11 12 13 14 15 11 H 0.000000 12 C 2.136107 0.000000 13 H 2.538048 1.068402 0.000000 14 C 3.217255 1.322493 2.054380 0.000000 15 H 3.539541 2.100047 3.028345 1.074041 0.000000 16 H 4.117266 2.095201 2.388175 1.073718 1.824855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817227 -1.135030 0.119391 2 1 0 -2.676025 -1.774361 0.046234 3 1 0 -0.927938 -1.574033 0.512191 4 6 0 -1.852507 0.112665 -0.311029 5 1 0 -2.757779 0.491415 -0.748720 6 6 0 -0.714244 1.104068 -0.232086 7 1 0 -0.377010 1.358013 -1.233315 8 1 0 -1.097681 2.025910 0.198515 9 6 0 0.489481 0.679402 0.630127 10 1 0 1.151439 1.535634 0.693300 11 1 0 0.139235 0.475118 1.637969 12 6 0 1.298366 -0.486590 0.123212 13 1 0 0.890111 -1.471463 0.192737 14 6 0 2.523123 -0.353003 -0.357532 15 1 0 3.001858 0.604920 -0.439745 16 1 0 3.091846 -1.200221 -0.691667 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8863276 2.1130572 1.7855588 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4736593336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683840115 A.U. after 11 cycles Convg = 0.5943D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005050759 0.003101502 -0.006607587 2 1 0.000196534 -0.000155773 0.000085316 3 1 -0.002819089 -0.005252449 -0.003019818 4 6 -0.002231187 -0.004443288 0.005981954 5 1 0.000232945 -0.000067302 -0.001348731 6 6 0.001452232 0.000192197 -0.002011289 7 1 0.000846690 -0.000805868 0.001769831 8 1 0.001089069 -0.000654776 -0.001478908 9 6 -0.005119824 0.000494870 0.000005531 10 1 -0.001454915 0.000181248 0.000150766 11 1 0.000935773 -0.000891730 -0.000048162 12 6 -0.000405913 0.013404821 0.011178070 13 1 0.000892078 -0.000568552 -0.000570274 14 6 0.001616369 -0.005168856 -0.003938271 15 1 -0.000308513 0.000340510 -0.000052207 16 1 0.000026993 0.000293447 -0.000096221 ------------------------------------------------------------------- Cartesian Forces: Max 0.013404821 RMS 0.003482364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006690255 RMS 0.002101971 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.90D-03 DEPred=-5.94D-03 R= 9.93D-01 SS= 1.41D+00 RLast= 7.08D-01 DXNew= 2.6516D+00 2.1246D+00 Trust test= 9.93D-01 RLast= 7.08D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00345 0.00488 0.00986 0.01180 0.01320 Eigenvalues --- 0.01547 0.02181 0.02523 0.02682 0.02730 Eigenvalues --- 0.03411 0.04512 0.05264 0.05490 0.07489 Eigenvalues --- 0.09860 0.09887 0.10781 0.12966 0.15974 Eigenvalues --- 0.15994 0.16049 0.16282 0.17500 0.19842 Eigenvalues --- 0.21094 0.22609 0.27578 0.28147 0.28492 Eigenvalues --- 0.34597 0.36775 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37294 0.37375 0.38243 Eigenvalues --- 0.59607 0.64092 RFO step: Lambda=-2.38709289D-03 EMin= 3.45114298D-03 Quartic linear search produced a step of 0.22652. Iteration 1 RMS(Cart)= 0.05538168 RMS(Int)= 0.00342988 Iteration 2 RMS(Cart)= 0.00327429 RMS(Int)= 0.00125020 Iteration 3 RMS(Cart)= 0.00000810 RMS(Int)= 0.00125019 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00125019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 0.00020 0.00130 -0.00007 0.00124 2.02918 R2 2.01577 0.00233 0.00294 -0.00022 0.00466 2.02043 R3 2.49505 -0.00580 0.00168 -0.00565 -0.00269 2.49236 R4 3.49363 0.00669 0.07264 0.15445 0.22871 3.72234 R5 2.03050 0.00131 -0.00062 0.00394 0.00332 2.03382 R6 2.85640 0.00125 -0.00222 0.00442 0.00185 2.85824 R7 2.05335 0.00020 -0.00030 0.00026 -0.00004 2.05332 R8 2.05471 0.00038 -0.00028 0.00107 0.00078 2.05549 R9 2.91086 0.00398 -0.00913 0.01599 0.00526 2.91611 R10 2.04869 0.00082 -0.00055 0.00261 0.00205 2.05074 R11 2.05290 -0.00005 -0.00026 -0.00069 -0.00094 2.05195 R12 2.84766 0.00288 -0.00318 0.00967 0.00438 2.85204 R13 2.01899 0.00489 -0.00194 0.00700 0.00435 2.02334 R14 2.49915 -0.00597 0.00412 -0.01160 -0.00748 2.49167 R15 2.02964 0.00043 -0.00044 0.00139 0.00094 2.03059 R16 2.02903 -0.00012 0.00010 -0.00059 -0.00049 2.02854 A1 2.03430 0.00091 -0.01556 0.00250 -0.01474 2.01957 A2 2.11692 0.00111 -0.01122 0.00805 -0.00471 2.11221 A3 2.13085 -0.00201 0.02698 -0.01002 0.02000 2.15086 A4 2.39407 -0.00342 -0.04801 -0.03907 -0.08597 2.30810 A5 2.08106 -0.00146 -0.00934 -0.00292 -0.01265 2.06841 A6 2.19280 0.00315 0.00724 0.01163 0.01955 2.21235 A7 2.00924 -0.00170 0.00209 -0.00850 -0.00682 2.00242 A8 1.91652 -0.00034 0.00200 -0.01072 -0.00794 1.90858 A9 1.88725 -0.00266 0.00174 -0.00724 -0.00443 1.88282 A10 2.02293 0.00277 -0.01044 0.01572 0.00202 2.02495 A11 1.85065 0.00079 -0.00064 0.00508 0.00403 1.85468 A12 1.91524 -0.00191 0.00440 -0.01668 -0.01037 1.90487 A13 1.86256 0.00125 0.00372 0.01414 0.01772 1.88028 A14 1.86715 0.00215 0.00422 0.01206 0.01728 1.88442 A15 1.89568 0.00038 0.00191 -0.00302 -0.00208 1.89359 A16 2.03141 -0.00418 -0.00843 -0.02172 -0.03045 2.00096 A17 1.86640 -0.00049 0.00009 0.00242 0.00239 1.86879 A18 1.87859 0.00068 0.00017 0.01361 0.01421 1.89280 A19 1.91733 0.00170 0.00267 -0.00100 0.00130 1.91863 A20 2.07860 -0.00498 0.00874 -0.02207 -0.01527 2.06334 A21 2.14270 0.00332 -0.00334 0.01293 0.01045 2.15315 A22 2.06082 0.00170 -0.00551 0.00997 0.00541 2.06623 A23 2.02435 0.00511 -0.00324 0.00375 0.00127 2.02562 A24 2.13023 -0.00023 -0.00029 -0.00082 -0.00111 2.12912 A25 2.12228 0.00037 -0.00038 0.00210 0.00171 2.12399 A26 2.03066 -0.00014 0.00067 -0.00126 -0.00059 2.03007 D1 2.48153 -0.00047 0.04586 -0.02441 0.01812 2.49965 D2 -0.61003 -0.00070 0.04249 -0.03657 0.00362 -0.60641 D3 -0.00713 0.00004 -0.00495 -0.00374 -0.01007 -0.01720 D4 3.11930 -0.00018 -0.00889 0.01353 0.00282 3.12212 D5 3.08209 0.00026 -0.00150 0.00879 0.00495 3.08704 D6 -0.07466 0.00005 -0.00544 0.02607 0.01784 -0.05682 D7 0.84389 0.00133 -0.03008 0.02116 -0.00854 0.83535 D8 1.99612 0.00007 -0.00219 -0.01844 -0.02135 1.97477 D9 -2.27523 -0.00064 -0.00096 -0.02212 -0.02318 -2.29841 D10 -0.18599 0.00080 -0.00171 0.00101 -0.00226 -0.18825 D11 -1.16008 -0.00014 -0.00597 -0.00176 -0.00893 -1.16902 D12 0.85175 -0.00085 -0.00474 -0.00543 -0.01077 0.84098 D13 2.94099 0.00059 -0.00548 0.01769 0.01016 2.95114 D14 -3.01375 0.00063 0.02541 0.04387 0.06961 -2.94415 D15 -1.00482 0.00136 0.02854 0.05141 0.08035 -0.92447 D16 1.16910 0.00083 0.02738 0.03124 0.05830 1.22740 D17 1.08666 0.00056 0.02705 0.06027 0.08743 1.17410 D18 3.09560 0.00128 0.03019 0.06781 0.09817 -3.08942 D19 -1.01367 0.00076 0.02902 0.04764 0.07613 -0.93754 D20 -0.91114 -0.00009 0.02381 0.05504 0.07852 -0.83263 D21 1.09779 0.00063 0.02694 0.06258 0.08926 1.18705 D22 -3.01147 0.00011 0.02578 0.04241 0.06721 -2.94426 D23 -1.28032 0.00115 -0.02854 -0.03491 -0.06190 -1.34221 D24 1.91165 0.00039 -0.02536 -0.05510 -0.07891 1.83274 D25 2.90867 0.00058 -0.02859 -0.04661 -0.07473 2.83395 D26 -0.18254 -0.00018 -0.02540 -0.06680 -0.09174 -0.27428 D27 0.88250 -0.00011 -0.03019 -0.05654 -0.08632 0.79618 D28 -2.20872 -0.00087 -0.02700 -0.07673 -0.10334 -2.31205 D29 0.27418 0.00129 -0.00476 0.02327 0.02083 0.29501 D30 -2.91542 0.00208 -0.00777 0.04265 0.03716 -2.87825 D31 -0.03130 0.00044 0.00147 0.01719 0.01878 -0.01252 D32 3.11511 0.00040 0.00268 0.01326 0.01605 3.13116 D33 -3.12300 -0.00013 0.00435 -0.00192 0.00231 -3.12069 D34 0.02341 -0.00017 0.00555 -0.00586 -0.00043 0.02298 Item Value Threshold Converged? Maximum Force 0.006690 0.000450 NO RMS Force 0.002102 0.000300 NO Maximum Displacement 0.174594 0.001800 NO RMS Displacement 0.056846 0.001200 NO Predicted change in Energy=-1.735678D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040006 -0.189354 -1.315669 2 1 0 2.527790 -1.083748 -1.655021 3 1 0 1.587486 -0.246147 -0.348655 4 6 0 2.048285 0.908494 -2.046532 5 1 0 2.570066 0.895138 -2.987748 6 6 0 1.387233 2.226150 -1.708154 7 1 0 2.151679 2.979607 -1.539175 8 1 0 0.825962 2.552020 -2.581034 9 6 0 0.419278 2.209034 -0.506467 10 1 0 -0.126491 3.147007 -0.502794 11 1 0 -0.307939 1.417653 -0.661183 12 6 0 1.086355 2.039316 0.836659 13 1 0 1.422474 1.061612 1.115092 14 6 0 1.243175 3.025062 1.698201 15 1 0 0.910062 4.024494 1.486527 16 1 0 1.713640 2.872010 2.650856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073794 0.000000 3 H 1.069165 1.814480 0.000000 4 C 1.318901 2.086201 2.104357 0.000000 5 H 2.062265 2.386198 3.038553 1.076253 0.000000 6 C 2.532749 3.501303 2.828531 1.512517 2.192726 7 H 3.178796 4.082369 3.484414 2.134856 2.572629 8 H 3.254257 4.119773 3.659669 2.116824 2.439789 9 C 3.005633 4.075219 2.723514 2.591692 3.536802 10 H 4.060268 5.125634 3.804598 3.481913 4.303177 11 H 2.919532 3.909741 2.541366 2.780328 3.737491 12 C 3.241749 4.247321 2.622870 3.242971 4.258712 13 H 2.802652 3.673938 1.969776 3.226600 4.263563 14 C 4.477814 5.456798 3.874142 4.376195 5.315574 15 H 5.185132 6.211321 4.697358 4.846392 5.706804 16 H 5.021134 5.903511 4.328497 5.102239 6.036170 6 7 8 9 10 6 C 0.000000 7 H 1.086568 0.000000 8 H 1.087721 1.739491 0.000000 9 C 1.543140 2.159047 2.141696 0.000000 10 H 2.142949 2.508419 2.362257 1.085205 0.000000 11 H 2.150214 3.043072 2.501669 1.085847 1.746045 12 C 2.569339 2.768330 3.465732 1.509232 2.119459 13 H 3.054195 3.354933 4.029701 2.225406 3.060346 14 C 3.501751 3.362744 4.325470 2.491037 2.595233 15 H 3.696987 3.433405 4.326697 2.740217 2.408697 16 H 4.418670 4.214240 5.316300 3.476147 3.661586 11 12 13 14 15 11 H 0.000000 12 C 2.138703 0.000000 13 H 2.505243 1.070704 0.000000 14 C 3.249063 1.318537 2.056039 0.000000 15 H 3.590516 2.096268 3.029720 1.074540 0.000000 16 H 4.143856 2.092410 2.391839 1.073459 1.824725 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.875842 -1.101989 0.114391 2 1 0 -2.763535 -1.697573 0.012826 3 1 0 -1.037459 -1.591608 0.562166 4 6 0 -1.835406 0.139016 -0.330324 5 1 0 -2.709146 0.540102 -0.814090 6 6 0 -0.668869 1.097061 -0.235198 7 1 0 -0.286955 1.299506 -1.232087 8 1 0 -1.044816 2.044220 0.145184 9 6 0 0.497544 0.655369 0.673466 10 1 0 1.157727 1.506075 0.808106 11 1 0 0.096815 0.404936 1.651098 12 6 0 1.309293 -0.499288 0.139037 13 1 0 0.898652 -1.485153 0.215527 14 6 0 2.511929 -0.359944 -0.383254 15 1 0 2.986985 0.599934 -0.470387 16 1 0 3.069838 -1.201792 -0.747047 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8816522 2.0914226 1.7895140 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1863135851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686045104 A.U. after 11 cycles Convg = 0.3211D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003382245 0.000675946 -0.003590459 2 1 0.000432731 0.000309253 -0.000050120 3 1 -0.002872473 -0.001801844 -0.002608641 4 6 -0.000481849 -0.003176223 0.003988397 5 1 -0.000585318 0.000412582 -0.000652518 6 6 0.001140651 0.000830219 -0.001369063 7 1 0.000499128 -0.000320625 0.000712292 8 1 0.000446987 -0.000554384 -0.000304007 9 6 -0.003280035 -0.001777748 -0.000122515 10 1 0.000422387 -0.000163815 -0.000004296 11 1 0.000188170 -0.000264485 0.000206585 12 6 -0.001174147 0.007150353 0.006242432 13 1 0.001038088 -0.000414284 -0.001145699 14 6 0.000883017 -0.001336447 -0.001352239 15 1 -0.000103344 0.000214814 0.000011650 16 1 0.000063762 0.000216689 0.000038202 ------------------------------------------------------------------- Cartesian Forces: Max 0.007150353 RMS 0.001982702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003980630 RMS 0.001215606 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.20D-03 DEPred=-1.74D-03 R= 1.27D+00 SS= 1.41D+00 RLast= 4.08D-01 DXNew= 3.5731D+00 1.2247D+00 Trust test= 1.27D+00 RLast= 4.08D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00509 0.00935 0.01180 0.01335 Eigenvalues --- 0.01667 0.01900 0.02247 0.02681 0.02694 Eigenvalues --- 0.03425 0.04696 0.05267 0.05755 0.07321 Eigenvalues --- 0.09593 0.09818 0.10746 0.12759 0.15877 Eigenvalues --- 0.15997 0.16021 0.16175 0.17358 0.17709 Eigenvalues --- 0.21106 0.21667 0.27160 0.28063 0.28445 Eigenvalues --- 0.34203 0.36428 0.37223 0.37227 0.37230 Eigenvalues --- 0.37230 0.37232 0.37347 0.37379 0.37914 Eigenvalues --- 0.57354 0.64354 RFO step: Lambda=-8.20274041D-04 EMin= 3.46782407D-03 Quartic linear search produced a step of 1.17006. Iteration 1 RMS(Cart)= 0.08200906 RMS(Int)= 0.01414649 Iteration 2 RMS(Cart)= 0.01472049 RMS(Int)= 0.00127563 Iteration 3 RMS(Cart)= 0.00008903 RMS(Int)= 0.00127401 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00127401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02918 -0.00005 0.00145 -0.00140 0.00004 2.02922 R2 2.02043 0.00128 0.00545 -0.00143 0.00529 2.02572 R3 2.49236 -0.00379 -0.00314 -0.00274 -0.00478 2.48758 R4 3.72234 0.00398 0.26760 0.05690 0.32446 4.04679 R5 2.03382 0.00028 0.00389 -0.00140 0.00249 2.03631 R6 2.85824 0.00045 0.00216 -0.00106 0.00111 2.85936 R7 2.05332 0.00024 -0.00005 0.00090 0.00086 2.05417 R8 2.05549 -0.00015 0.00092 -0.00176 -0.00085 2.05465 R9 2.91611 0.00206 0.00615 0.00437 0.00917 2.92528 R10 2.05074 -0.00035 0.00240 -0.00382 -0.00142 2.04932 R11 2.05195 0.00004 -0.00110 0.00027 -0.00084 2.05112 R12 2.85204 0.00106 0.00512 -0.00171 0.00341 2.85544 R13 2.02334 0.00248 0.00509 -0.00034 0.00417 2.02750 R14 2.49167 -0.00143 -0.00875 0.00535 -0.00340 2.48828 R15 2.03059 0.00023 0.00110 0.00039 0.00149 2.03208 R16 2.02854 0.00003 -0.00057 0.00041 -0.00016 2.02838 A1 2.01957 0.00126 -0.01724 0.01563 -0.00188 2.01769 A2 2.11221 0.00066 -0.00551 0.00774 0.00193 2.11414 A3 2.15086 -0.00191 0.02340 -0.02332 0.00039 2.15125 A4 2.30810 -0.00125 -0.10059 -0.00561 -0.10431 2.20379 A5 2.06841 -0.00026 -0.01480 0.01136 -0.00302 2.06539 A6 2.21235 0.00183 0.02288 -0.00296 0.01885 2.23120 A7 2.00242 -0.00157 -0.00797 -0.00845 -0.01595 1.98647 A8 1.90858 -0.00010 -0.00929 -0.00119 -0.00908 1.89950 A9 1.88282 -0.00146 -0.00519 0.00151 -0.00300 1.87982 A10 2.02495 0.00153 0.00236 0.00230 0.00076 2.02571 A11 1.85468 0.00047 0.00471 0.00170 0.00600 1.86068 A12 1.90487 -0.00094 -0.01214 0.00250 -0.00959 1.89528 A13 1.88028 0.00045 0.02073 -0.00692 0.01586 1.89614 A14 1.88442 0.00064 0.02022 -0.01748 0.00500 1.88942 A15 1.89359 0.00046 -0.00244 0.01349 0.01083 1.90442 A16 2.00096 -0.00194 -0.03563 0.00061 -0.03909 1.96187 A17 1.86879 -0.00006 0.00279 0.00556 0.00767 1.87646 A18 1.89280 0.00005 0.01663 -0.00784 0.00967 1.90248 A19 1.91863 0.00095 0.00152 0.00555 0.00825 1.92688 A20 2.06334 -0.00375 -0.01787 -0.02450 -0.04471 2.01863 A21 2.15315 0.00183 0.01222 0.00587 0.01869 2.17184 A22 2.06623 0.00194 0.00633 0.01948 0.02636 2.09259 A23 2.02562 0.00296 0.00149 -0.01192 -0.01475 2.01087 A24 2.12912 -0.00009 -0.00130 0.00063 -0.00068 2.12844 A25 2.12399 0.00026 0.00200 0.00151 0.00351 2.12750 A26 2.03007 -0.00017 -0.00069 -0.00214 -0.00283 2.02724 D1 2.49965 -0.00065 0.02121 -0.06202 -0.03899 2.46066 D2 -0.60641 -0.00094 0.00424 -0.06407 -0.05913 -0.66554 D3 -0.01720 0.00035 -0.01179 0.03077 0.01990 0.00270 D4 3.12212 -0.00018 0.00329 0.00052 0.00463 3.12675 D5 3.08704 0.00066 0.00579 0.03303 0.04104 3.12808 D6 -0.05682 0.00013 0.02087 0.00279 0.02577 -0.03106 D7 0.83535 0.00124 -0.00999 0.06941 0.05847 0.89382 D8 1.97477 0.00048 -0.02498 0.03874 0.01411 1.98888 D9 -2.29841 0.00019 -0.02712 0.04094 0.01488 -2.28353 D10 -0.18825 0.00068 -0.00264 0.03464 0.03373 -0.15452 D11 -1.16902 -0.00003 -0.01045 0.00950 -0.00057 -1.16959 D12 0.84098 -0.00032 -0.01260 0.01169 0.00020 0.84118 D13 2.95114 0.00017 0.01188 0.00540 0.01905 2.97019 D14 -2.94415 0.00029 0.08145 -0.00683 0.07434 -2.86981 D15 -0.92447 0.00080 0.09401 -0.00248 0.09188 -0.83259 D16 1.22740 0.00103 0.06822 0.01556 0.08360 1.31100 D17 1.17410 0.00006 0.10230 -0.00901 0.09367 1.26777 D18 -3.08942 0.00056 0.11487 -0.00466 0.11121 -2.97820 D19 -0.93754 0.00079 0.08907 0.01338 0.10293 -0.83462 D20 -0.83263 -0.00024 0.09187 -0.00861 0.08316 -0.74946 D21 1.18705 0.00026 0.10444 -0.00425 0.10071 1.28775 D22 -2.94426 0.00049 0.07864 0.01378 0.09242 -2.85184 D23 -1.34221 0.00049 -0.07242 -0.02704 -0.09769 -1.43990 D24 1.83274 -0.00019 -0.09233 -0.05775 -0.14837 1.68438 D25 2.83395 0.00091 -0.08743 0.00073 -0.08549 2.74845 D26 -0.27428 0.00023 -0.10734 -0.02998 -0.13617 -0.41045 D27 0.79618 0.00043 -0.10100 -0.00453 -0.10518 0.69100 D28 -2.31205 -0.00026 -0.12091 -0.03525 -0.15586 -2.46791 D29 0.29501 0.00085 0.02437 -0.00199 0.02325 0.31827 D30 -2.87825 0.00150 0.04348 0.02695 0.07140 -2.80686 D31 -0.01252 0.00033 0.02197 0.01441 0.03747 0.02495 D32 3.13116 0.00037 0.01877 0.01701 0.03687 -3.11515 D33 -3.12069 -0.00025 0.00270 -0.01556 -0.01395 -3.13464 D34 0.02298 -0.00022 -0.00050 -0.01296 -0.01454 0.00844 Item Value Threshold Converged? Maximum Force 0.003981 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.248315 0.001800 NO RMS Displacement 0.087632 0.001200 NO Predicted change in Energy=-1.125369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.022682 -0.217700 -1.365440 2 1 0 2.539512 -1.085248 -1.730588 3 1 0 1.491165 -0.348844 -0.443812 4 6 0 2.068559 0.925800 -2.015926 5 1 0 2.637554 0.971899 -2.929862 6 6 0 1.389533 2.228255 -1.652574 7 1 0 2.150840 2.964530 -1.407773 8 1 0 0.878062 2.593288 -2.539880 9 6 0 0.372922 2.163253 -0.487004 10 1 0 -0.229690 3.064540 -0.511165 11 1 0 -0.293255 1.320647 -0.642981 12 6 0 1.047906 2.058645 0.860840 13 1 0 1.353135 1.072215 1.152257 14 6 0 1.287549 3.081256 1.654969 15 1 0 0.990633 4.082523 1.398768 16 1 0 1.791953 2.963287 2.595073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073818 0.000000 3 H 1.071964 1.815795 0.000000 4 C 1.316370 2.085073 2.104672 0.000000 5 H 2.059279 2.383217 3.039575 1.077571 0.000000 6 C 2.542838 3.508253 2.848311 1.513106 2.183449 7 H 3.185091 4.081173 3.513237 2.129093 2.554256 8 H 3.254400 4.116673 3.664088 2.114787 2.424211 9 C 3.026929 4.097971 2.750084 2.596936 3.537716 10 H 4.071372 5.135777 3.823227 3.481445 4.295384 11 H 2.872634 3.872439 2.451739 2.760262 3.733777 12 C 3.329904 4.338715 2.773914 3.255895 4.251755 13 H 2.907056 3.791165 2.141471 3.251254 4.280595 14 C 4.532815 5.512637 4.026404 4.327983 5.224230 15 H 5.215159 6.236805 4.825209 4.773568 5.579011 16 H 5.085034 5.971668 4.505053 5.048680 5.933428 6 7 8 9 10 6 C 0.000000 7 H 1.087022 0.000000 8 H 1.087273 1.743402 0.000000 9 C 1.547991 2.156583 2.157404 0.000000 10 H 2.150365 2.545747 2.358999 1.084455 0.000000 11 H 2.162130 3.043165 2.567065 1.085405 1.750022 12 C 2.542190 2.680241 3.446677 1.511036 2.127551 13 H 3.033947 3.281911 4.021348 2.199628 3.040011 14 C 3.417288 3.184224 4.242942 2.503463 2.644699 15 H 3.592787 3.236148 4.212296 2.760670 2.484617 16 H 4.329517 4.018902 5.228751 3.486101 3.707561 11 12 13 14 15 11 H 0.000000 12 C 2.145886 0.000000 13 H 2.448509 1.072909 0.000000 14 C 3.298372 1.316740 2.072021 0.000000 15 H 3.666751 2.094929 3.042060 1.075329 0.000000 16 H 4.187045 2.092737 2.418767 1.073375 1.823718 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.957700 -1.045466 0.100300 2 1 0 -2.868469 -1.591978 -0.057527 3 1 0 -1.195618 -1.563427 0.648071 4 6 0 -1.804500 0.173194 -0.373228 5 1 0 -2.619022 0.614100 -0.923968 6 6 0 -0.603165 1.081487 -0.227318 7 1 0 -0.157250 1.233647 -1.206922 8 1 0 -0.961363 2.052664 0.105353 9 6 0 0.499014 0.600214 0.747286 10 1 0 1.146679 1.441117 0.969670 11 1 0 0.037983 0.287697 1.678891 12 6 0 1.329983 -0.521306 0.168566 13 1 0 0.908731 -1.504222 0.255507 14 6 0 2.490705 -0.355352 -0.430588 15 1 0 2.946100 0.613644 -0.530560 16 1 0 3.036204 -1.179864 -0.848615 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8924013 2.0611310 1.8053944 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9877565218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687345629 A.U. after 11 cycles Convg = 0.5036D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000599996 -0.000585538 0.000435588 2 1 0.000134123 0.000418201 -0.000140234 3 1 -0.001196334 -0.000171716 -0.001663143 4 6 -0.000024021 -0.000612670 -0.001290744 5 1 0.000541669 0.000157324 0.000662184 6 6 -0.000136100 -0.000546475 0.000037227 7 1 -0.000468508 -0.000015731 -0.000293474 8 1 -0.000188191 -0.000386265 0.000012062 9 6 -0.000143211 0.001375628 -0.000048230 10 1 0.000136698 0.000228415 -0.000205221 11 1 0.000200159 0.000689690 0.000163689 12 6 -0.000546206 -0.000523765 0.000687815 13 1 0.001791631 0.000839186 0.002304577 14 6 -0.000438999 -0.000357548 -0.000511308 15 1 -0.000168923 -0.000256008 -0.000147638 16 1 -0.000093782 -0.000252726 -0.000003150 ------------------------------------------------------------------- Cartesian Forces: Max 0.002304577 RMS 0.000685443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001736004 RMS 0.000421521 Search for a local minimum. Step number 11 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -1.30D-03 DEPred=-1.13D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 3.5731D+00 1.6853D+00 Trust test= 1.16D+00 RLast= 5.62D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00338 0.00556 0.00809 0.01199 0.01375 Eigenvalues --- 0.01750 0.01782 0.02281 0.02682 0.02692 Eigenvalues --- 0.03468 0.04893 0.05300 0.05940 0.07216 Eigenvalues --- 0.09243 0.09823 0.10610 0.12594 0.15904 Eigenvalues --- 0.16005 0.16023 0.16293 0.17323 0.18013 Eigenvalues --- 0.21145 0.22015 0.27043 0.28056 0.28467 Eigenvalues --- 0.34122 0.36379 0.37226 0.37228 0.37230 Eigenvalues --- 0.37232 0.37255 0.37350 0.37392 0.38010 Eigenvalues --- 0.57300 0.64504 RFO step: Lambda=-4.72434855D-04 EMin= 3.37633714D-03 Quartic linear search produced a step of 0.04893. Iteration 1 RMS(Cart)= 0.02418442 RMS(Int)= 0.00071532 Iteration 2 RMS(Cart)= 0.00072046 RMS(Int)= 0.00024618 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00024618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02922 -0.00023 0.00000 -0.00084 -0.00084 2.02838 R2 2.02572 0.00030 0.00026 -0.00042 -0.00017 2.02555 R3 2.48758 -0.00022 -0.00023 -0.00152 -0.00176 2.48582 R4 4.04679 0.00174 0.01588 0.10609 0.12178 4.16858 R5 2.03631 -0.00027 0.00012 0.00016 0.00028 2.03659 R6 2.85936 0.00032 0.00005 0.00199 0.00204 2.86139 R7 2.05417 -0.00040 0.00004 -0.00072 -0.00067 2.05350 R8 2.05465 -0.00005 -0.00004 0.00015 0.00011 2.05475 R9 2.92528 0.00020 0.00045 0.00509 0.00550 2.93078 R10 2.04932 0.00012 -0.00007 0.00078 0.00071 2.05003 R11 2.05112 -0.00068 -0.00004 -0.00183 -0.00187 2.04925 R12 2.85544 0.00071 0.00017 0.00517 0.00563 2.86107 R13 2.02750 0.00049 0.00020 0.00203 0.00230 2.02980 R14 2.48828 -0.00120 -0.00017 -0.00264 -0.00281 2.48547 R15 2.03208 -0.00016 0.00007 -0.00003 0.00004 2.03212 R16 2.02838 -0.00002 -0.00001 -0.00006 -0.00007 2.02831 A1 2.01769 0.00035 -0.00009 0.00217 0.00233 2.02002 A2 2.11414 -0.00040 0.00009 -0.00014 0.00019 2.11434 A3 2.15125 0.00004 0.00002 -0.00212 -0.00262 2.14863 A4 2.20379 0.00047 -0.00510 -0.03425 -0.03952 2.16428 A5 2.06539 0.00015 -0.00015 -0.00088 -0.00083 2.06456 A6 2.23120 -0.00042 0.00092 0.00445 0.00479 2.23600 A7 1.98647 0.00027 -0.00078 -0.00326 -0.00385 1.98262 A8 1.89950 -0.00013 -0.00044 -0.00210 -0.00230 1.89720 A9 1.87982 -0.00018 -0.00015 -0.00466 -0.00474 1.87508 A10 2.02571 0.00056 0.00004 0.01256 0.01206 2.03777 A11 1.86068 0.00009 0.00029 -0.00130 -0.00108 1.85960 A12 1.89528 -0.00031 -0.00047 -0.00392 -0.00447 1.89081 A13 1.89614 -0.00007 0.00078 -0.00158 -0.00042 1.89572 A14 1.88942 -0.00007 0.00024 -0.00269 -0.00221 1.88720 A15 1.90442 -0.00026 0.00053 -0.00122 -0.00069 1.90373 A16 1.96187 0.00042 -0.00191 0.00579 0.00344 1.96531 A17 1.87646 0.00004 0.00038 -0.00203 -0.00172 1.87474 A18 1.90248 0.00019 0.00047 0.00272 0.00324 1.90571 A19 1.92688 -0.00034 0.00040 -0.00290 -0.00228 1.92460 A20 2.01863 0.00075 -0.00219 0.00425 0.00200 2.02062 A21 2.17184 -0.00066 0.00091 -0.00180 -0.00092 2.17092 A22 2.09259 -0.00009 0.00129 -0.00220 -0.00095 2.09164 A23 2.01087 -0.00106 -0.00072 -0.01153 -0.01297 1.99789 A24 2.12844 -0.00021 -0.00003 -0.00107 -0.00112 2.12733 A25 2.12750 -0.00014 0.00017 0.00034 0.00051 2.12801 A26 2.02724 0.00035 -0.00014 0.00074 0.00059 2.02783 D1 2.46066 -0.00054 -0.00191 -0.04859 -0.04980 2.41087 D2 -0.66554 -0.00060 -0.00289 -0.04140 -0.04379 -0.70933 D3 0.00270 -0.00026 0.00097 -0.01167 -0.01040 -0.00770 D4 3.12675 0.00001 0.00023 0.01096 0.01156 3.13831 D5 3.12808 -0.00018 0.00201 -0.01922 -0.01670 3.11138 D6 -0.03106 0.00008 0.00126 0.00341 0.00526 -0.02580 D7 0.89382 0.00052 0.00286 0.05265 0.05539 0.94921 D8 1.98888 0.00009 0.00069 0.04724 0.04802 2.03690 D9 -2.28353 0.00004 0.00073 0.04218 0.04311 -2.24042 D10 -0.15452 0.00020 0.00165 0.04506 0.04710 -0.10742 D11 -1.16959 0.00034 -0.00003 0.06902 0.06914 -1.10045 D12 0.84118 0.00029 0.00001 0.06396 0.06423 0.90541 D13 2.97019 0.00045 0.00093 0.06685 0.06822 3.03841 D14 -2.86981 -0.00004 0.00364 -0.01512 -0.01153 -2.88133 D15 -0.83259 -0.00016 0.00450 -0.01969 -0.01516 -0.84775 D16 1.31100 -0.00049 0.00409 -0.02033 -0.01623 1.29477 D17 1.26777 -0.00002 0.00458 -0.01821 -0.01354 1.25423 D18 -2.97820 -0.00015 0.00544 -0.02278 -0.01718 -2.99538 D19 -0.83462 -0.00048 0.00504 -0.02342 -0.01825 -0.85286 D20 -0.74946 0.00007 0.00407 -0.01374 -0.00966 -0.75912 D21 1.28775 -0.00006 0.00493 -0.01831 -0.01329 1.27446 D22 -2.85184 -0.00039 0.00452 -0.01895 -0.01436 -2.86621 D23 -1.43990 0.00060 -0.00478 0.01182 0.00727 -1.43263 D24 1.68438 0.00052 -0.00726 0.02874 0.02166 1.70604 D25 2.74845 0.00028 -0.00418 0.00968 0.00566 2.75411 D26 -0.41045 0.00021 -0.00666 0.02660 0.02004 -0.39041 D27 0.69100 0.00031 -0.00515 0.01221 0.00714 0.69814 D28 -2.46791 0.00024 -0.00763 0.02913 0.02153 -2.44638 D29 0.31827 -0.00031 0.00114 -0.01981 -0.01860 0.29967 D30 -2.80686 -0.00024 0.00349 -0.03591 -0.03228 -2.83914 D31 0.02495 0.00014 0.00183 -0.00210 -0.00018 0.02477 D32 -3.11515 -0.00007 0.00180 -0.01063 -0.00874 -3.12389 D33 -3.13464 0.00007 -0.00068 0.01555 0.01478 -3.11986 D34 0.00844 -0.00013 -0.00071 0.00703 0.00622 0.01466 Item Value Threshold Converged? Maximum Force 0.001736 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.088996 0.001800 NO RMS Displacement 0.024132 0.001200 NO Predicted change in Energy=-2.519749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.014261 -0.233142 -1.386684 2 1 0 2.552433 -1.089828 -1.745285 3 1 0 1.453269 -0.379711 -0.485176 4 6 0 2.073859 0.920254 -2.016365 5 1 0 2.684649 0.987890 -2.901711 6 6 0 1.382602 2.218429 -1.656285 7 1 0 2.139125 2.964339 -1.427962 8 1 0 0.861747 2.567467 -2.544635 9 6 0 0.374688 2.169431 -0.478573 10 1 0 -0.223271 3.074101 -0.508171 11 1 0 -0.297865 1.331001 -0.622333 12 6 0 1.058259 2.068579 0.868571 13 1 0 1.364628 1.082426 1.164176 14 6 0 1.289269 3.091264 1.662700 15 1 0 0.979308 4.089135 1.408612 16 1 0 1.792100 2.976712 2.604024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073375 0.000000 3 H 1.071874 1.816674 0.000000 4 C 1.315437 2.083974 2.102280 0.000000 5 H 2.058069 2.381536 3.037478 1.077719 0.000000 6 C 2.545953 3.510126 2.850758 1.514183 2.181889 7 H 3.200185 4.087516 3.541457 2.128088 2.525051 8 H 3.242306 4.107698 3.643779 2.112248 2.438346 9 C 3.047166 4.119453 2.767942 2.610062 3.550148 10 H 4.088544 5.154928 3.839288 3.491491 4.305497 11 H 2.894254 3.904566 2.451901 2.781566 3.769440 12 C 3.361255 4.363523 2.825382 3.266948 4.245946 13 H 2.942726 3.820279 2.205915 3.262691 4.275843 14 C 4.569030 5.539989 4.085087 4.343315 5.215852 15 H 5.250418 6.264458 4.876644 4.792735 5.577167 16 H 5.126234 6.002611 4.574225 5.065215 5.921586 6 7 8 9 10 6 C 0.000000 7 H 1.086665 0.000000 8 H 1.087328 1.742458 0.000000 9 C 1.550901 2.155563 2.159692 0.000000 10 H 2.151550 2.537514 2.362442 1.084831 0.000000 11 H 2.163458 3.042326 2.562966 1.084416 1.748426 12 C 2.550010 2.691602 3.455066 1.514013 2.132794 13 H 3.040695 3.295546 4.026601 2.204583 3.047119 14 C 3.433106 3.207890 4.261315 2.504253 2.645893 15 H 3.613278 3.264428 4.237624 2.759039 2.480030 16 H 4.346598 4.046912 5.248022 3.487573 3.709038 11 12 13 14 15 11 H 0.000000 12 C 2.146133 0.000000 13 H 2.453016 1.074124 0.000000 14 C 3.292248 1.315254 2.071144 0.000000 15 H 3.655572 2.092970 3.041138 1.075352 0.000000 16 H 4.181590 2.091657 2.417481 1.073337 1.824041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983234 -1.036081 0.110350 2 1 0 -2.888202 -1.583441 -0.072855 3 1 0 -1.241444 -1.544829 0.693304 4 6 0 -1.807557 0.171745 -0.380229 5 1 0 -2.594596 0.598966 -0.979835 6 6 0 -0.606911 1.080240 -0.219493 7 1 0 -0.164443 1.249242 -1.197502 8 1 0 -0.971899 2.044422 0.126077 9 6 0 0.508837 0.598866 0.744187 10 1 0 1.154457 1.443110 0.961640 11 1 0 0.058391 0.285386 1.679488 12 6 0 1.338479 -0.524341 0.159093 13 1 0 0.918115 -1.509063 0.244874 14 6 0 2.502950 -0.358808 -0.429551 15 1 0 2.963241 0.609200 -0.516008 16 1 0 3.050994 -1.182719 -0.845328 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9157019 2.0368192 1.7889894 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5453886379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687694251 A.U. after 10 cycles Convg = 0.5735D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000119525 -0.000531367 0.001488668 2 1 0.000038696 0.000059614 -0.000216237 3 1 -0.001620292 -0.000349620 -0.001313926 4 6 0.001470779 0.001275193 -0.000116478 5 1 -0.000456986 -0.000011867 0.000039066 6 6 -0.000685949 -0.000343825 0.000559318 7 1 -0.000075985 -0.000017804 -0.000353775 8 1 -0.000508564 0.000006197 0.000149984 9 6 0.001623822 0.000159912 -0.000495232 10 1 0.000586848 0.000075804 0.000102240 11 1 -0.000315140 -0.000034319 0.000135289 12 6 -0.002029376 -0.002494506 -0.001477121 13 1 0.002076280 0.001291527 0.001108624 14 6 -0.000573998 0.001230205 0.000619271 15 1 0.000323674 -0.000128508 -0.000202039 16 1 0.000026664 -0.000186636 -0.000027652 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494506 RMS 0.000888685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001233009 RMS 0.000414118 Search for a local minimum. Step number 12 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 DE= -3.49D-04 DEPred=-2.52D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 2.24D-01 DXNew= 3.5731D+00 6.7082D-01 Trust test= 1.38D+00 RLast= 2.24D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00241 0.00409 0.00561 0.01257 0.01487 Eigenvalues --- 0.01594 0.01883 0.02390 0.02679 0.02798 Eigenvalues --- 0.03414 0.05155 0.05326 0.05933 0.07855 Eigenvalues --- 0.09324 0.09972 0.10954 0.12743 0.15930 Eigenvalues --- 0.15999 0.16034 0.16224 0.17347 0.17960 Eigenvalues --- 0.21367 0.21625 0.28035 0.28439 0.28951 Eigenvalues --- 0.34208 0.36546 0.37217 0.37227 0.37229 Eigenvalues --- 0.37231 0.37262 0.37359 0.37740 0.38000 Eigenvalues --- 0.59103 0.64810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.40105605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.85794 -0.85794 Iteration 1 RMS(Cart)= 0.05023936 RMS(Int)= 0.00837568 Iteration 2 RMS(Cart)= 0.00824849 RMS(Int)= 0.00176186 Iteration 3 RMS(Cart)= 0.00006116 RMS(Int)= 0.00176157 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00176157 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02838 0.00004 -0.00072 0.00044 -0.00027 2.02811 R2 2.02555 -0.00015 -0.00015 -0.00235 -0.00227 2.02328 R3 2.48582 0.00080 -0.00151 0.00043 -0.00079 2.48502 R4 4.16858 0.00058 0.10448 0.17585 0.27882 4.44740 R5 2.03659 -0.00029 0.00024 -0.00057 -0.00033 2.03627 R6 2.86139 -0.00055 0.00175 -0.00290 -0.00112 2.86027 R7 2.05350 -0.00014 -0.00058 -0.00102 -0.00160 2.05190 R8 2.05475 0.00012 0.00009 0.00075 0.00084 2.05559 R9 2.93078 -0.00123 0.00472 -0.00486 -0.00038 2.93040 R10 2.05003 -0.00026 0.00061 -0.00076 -0.00015 2.04989 R11 2.04925 0.00020 -0.00160 -0.00026 -0.00186 2.04739 R12 2.86107 -0.00091 0.00483 -0.00161 0.00515 2.86622 R13 2.02980 -0.00045 0.00197 -0.00158 0.00067 2.03047 R14 2.48547 0.00091 -0.00241 0.00098 -0.00143 2.48404 R15 2.03212 -0.00016 0.00004 -0.00053 -0.00050 2.03162 R16 2.02831 0.00001 -0.00006 -0.00010 -0.00016 2.02815 A1 2.02002 0.00006 0.00200 -0.00251 0.00128 2.02130 A2 2.11434 -0.00037 0.00017 -0.00425 -0.00237 2.11197 A3 2.14863 0.00031 -0.00225 0.00693 0.00116 2.14979 A4 2.16428 -0.00037 -0.03390 -0.08470 -0.12063 2.04365 A5 2.06456 0.00032 -0.00071 -0.00109 -0.00014 2.06443 A6 2.23600 -0.00044 0.00411 0.00272 0.00294 2.23894 A7 1.98262 0.00012 -0.00330 -0.00147 -0.00300 1.97962 A8 1.89720 -0.00012 -0.00197 -0.00111 -0.00107 1.89614 A9 1.87508 0.00036 -0.00407 -0.00064 -0.00387 1.87121 A10 2.03777 -0.00010 0.01035 0.00283 0.00853 2.04630 A11 1.85960 0.00000 -0.00093 0.00039 -0.00112 1.85849 A12 1.89081 0.00019 -0.00384 0.00171 -0.00215 1.88866 A13 1.89572 -0.00032 -0.00036 -0.00337 -0.00110 1.89462 A14 1.88720 -0.00038 -0.00190 -0.00403 -0.00415 1.88306 A15 1.90373 0.00015 -0.00059 0.00491 0.00370 1.90743 A16 1.96531 0.00053 0.00295 0.00258 0.00347 1.96878 A17 1.87474 0.00016 -0.00147 0.00037 -0.00137 1.87338 A18 1.90571 -0.00023 0.00278 -0.00422 -0.00144 1.90427 A19 1.92460 -0.00025 -0.00195 0.00021 -0.00053 1.92408 A20 2.02062 0.00102 0.00171 0.00969 0.01063 2.03125 A21 2.17092 -0.00091 -0.00079 -0.00650 -0.00693 2.16398 A22 2.09164 -0.00011 -0.00082 -0.00322 -0.00370 2.08794 A23 1.99789 -0.00109 -0.01113 -0.02493 -0.04203 1.95586 A24 2.12733 0.00000 -0.00096 -0.00055 -0.00153 2.12579 A25 2.12801 -0.00019 0.00043 -0.00147 -0.00106 2.12695 A26 2.02783 0.00019 0.00051 0.00212 0.00261 2.03044 D1 2.41087 -0.00008 -0.04272 -0.04841 -0.08650 2.32437 D2 -0.70933 -0.00045 -0.03757 -0.05710 -0.09094 -0.80028 D3 -0.00770 0.00010 -0.00892 0.01505 0.00811 0.00042 D4 3.13831 -0.00031 0.00992 -0.03164 -0.01926 3.11905 D5 3.11138 0.00050 -0.01433 0.02422 0.01283 3.12421 D6 -0.02580 0.00009 0.00451 -0.02246 -0.01454 -0.04034 D7 0.94921 0.00079 0.04752 0.13409 0.18014 1.12935 D8 2.03690 0.00038 0.04120 0.09614 0.13772 2.17462 D9 -2.24042 0.00050 0.03698 0.09571 0.13389 -2.10654 D10 -0.10742 0.00029 0.04041 0.09271 0.13523 0.02781 D11 -1.10045 -0.00002 0.05932 0.05128 0.11145 -0.98900 D12 0.90541 0.00011 0.05510 0.05085 0.10761 1.01302 D13 3.03841 -0.00010 0.05853 0.04785 0.10896 -3.13582 D14 -2.88133 -0.00025 -0.00989 -0.01786 -0.02765 -2.90898 D15 -0.84775 -0.00019 -0.01301 -0.01699 -0.02957 -0.87732 D16 1.29477 -0.00004 -0.01393 -0.01145 -0.02520 1.26957 D17 1.25423 -0.00017 -0.01162 -0.01982 -0.03065 1.22357 D18 -2.99538 -0.00011 -0.01474 -0.01895 -0.03258 -3.02796 D19 -0.85286 0.00004 -0.01565 -0.01341 -0.02820 -0.88106 D20 -0.75912 -0.00011 -0.00829 -0.01941 -0.02763 -0.78675 D21 1.27446 -0.00004 -0.01141 -0.01854 -0.02955 1.24491 D22 -2.86621 0.00010 -0.01232 -0.01300 -0.02518 -2.89138 D23 -1.43263 -0.00010 0.00624 0.02465 0.03324 -1.39938 D24 1.70604 -0.00030 0.01858 0.01084 0.03111 1.73714 D25 2.75411 0.00019 0.00486 0.03096 0.03722 2.79134 D26 -0.39041 -0.00001 0.01720 0.01715 0.03508 -0.35532 D27 0.69814 0.00028 0.00613 0.03292 0.04006 0.73820 D28 -2.44638 0.00007 0.01847 0.01911 0.03793 -2.40846 D29 0.29967 -0.00083 -0.01596 -0.08236 -0.09682 0.20285 D30 -2.83914 -0.00063 -0.02770 -0.06921 -0.09477 -2.93391 D31 0.02477 -0.00020 -0.00015 -0.00644 -0.00624 0.01853 D32 -3.12389 0.00011 -0.00750 0.01080 0.00365 -3.12024 D33 -3.11986 -0.00041 0.01268 -0.02075 -0.00842 -3.12828 D34 0.01466 -0.00010 0.00534 -0.00352 0.00147 0.01613 Item Value Threshold Converged? Maximum Force 0.001233 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.206945 0.001800 NO RMS Displacement 0.055086 0.001200 NO Predicted change in Energy=-3.698772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.981426 -0.257567 -1.427779 2 1 0 2.542418 -1.101448 -1.781299 3 1 0 1.343758 -0.440629 -0.587416 4 6 0 2.101940 0.922157 -1.996107 5 1 0 2.779403 1.021227 -2.828172 6 6 0 1.378191 2.206516 -1.653235 7 1 0 2.115836 2.977993 -1.453960 8 1 0 0.837641 2.519037 -2.543955 9 6 0 0.385596 2.165894 -0.462528 10 1 0 -0.212881 3.069972 -0.496581 11 1 0 -0.288938 1.327303 -0.587380 12 6 0 1.083173 2.082620 0.881702 13 1 0 1.429026 1.110259 1.180708 14 6 0 1.283004 3.114565 1.671042 15 1 0 0.941142 4.100422 1.412138 16 1 0 1.798323 3.020027 2.607726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073230 0.000000 3 H 1.070674 1.816266 0.000000 4 C 1.315017 2.082099 2.101532 0.000000 5 H 2.057470 2.378624 3.036295 1.077545 0.000000 6 C 2.546847 3.509195 2.853863 1.513589 2.179170 7 H 3.238456 4.114724 3.610260 2.126165 2.481473 8 H 3.203689 4.073796 3.583828 2.109174 2.468735 9 C 3.058030 4.131169 2.779862 2.616215 3.554834 10 H 4.093242 5.161678 3.841315 3.495723 4.311315 11 H 2.893551 3.916740 2.406508 2.804452 3.811765 12 C 3.408378 4.399916 2.931381 3.265937 4.215082 13 H 2.996715 3.860670 2.353463 3.252744 4.231142 14 C 4.632684 5.592812 4.212331 4.350320 5.183068 15 H 5.304658 6.310434 4.978099 4.802599 5.553456 16 H 5.202063 6.066612 4.731987 5.068384 5.874241 6 7 8 9 10 6 C 0.000000 7 H 1.085820 0.000000 8 H 1.087772 1.741411 0.000000 9 C 1.550702 2.153177 2.159026 0.000000 10 H 2.148235 2.519515 2.366192 1.084754 0.000000 11 H 2.165267 3.042807 2.552958 1.083430 1.746690 12 C 2.555052 2.706179 3.462062 1.516740 2.134077 13 H 3.039012 3.301759 4.025855 2.214347 3.057717 14 C 3.447380 3.236958 4.280094 2.501487 2.634056 15 H 3.629656 3.294582 4.261709 2.750528 2.456991 16 H 4.358222 4.074295 5.264383 3.485943 3.699211 11 12 13 14 15 11 H 0.000000 12 C 2.147416 0.000000 13 H 2.474802 1.074478 0.000000 14 C 3.281125 1.314497 2.068572 0.000000 15 H 3.633368 2.091187 3.038530 1.075089 0.000000 16 H 4.175007 2.090295 2.412462 1.073251 1.825225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.029761 -1.005922 0.127490 2 1 0 -2.930392 -1.546164 -0.093475 3 1 0 -1.345977 -1.491854 0.792812 4 6 0 -1.794946 0.169537 -0.413273 5 1 0 -2.531177 0.578591 -1.085391 6 6 0 -0.604220 1.079130 -0.199344 7 1 0 -0.158071 1.299586 -1.164412 8 1 0 -0.984744 2.021944 0.187374 9 6 0 0.514643 0.573014 0.747582 10 1 0 1.160165 1.413317 0.979714 11 1 0 0.071889 0.239245 1.678381 12 6 0 1.346236 -0.537270 0.134212 13 1 0 0.921634 -1.523852 0.163763 14 6 0 2.523884 -0.352910 -0.419917 15 1 0 2.986575 0.616778 -0.457839 16 1 0 3.075082 -1.161065 -0.861431 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0099755 2.0030074 1.7741373 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1935395089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688306895 A.U. after 11 cycles Convg = 0.3291D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795007 -0.000394642 0.001178287 2 1 0.000110774 -0.000147556 0.000023903 3 1 -0.002157997 -0.000082514 0.000150530 4 6 0.000268835 0.001151905 -0.000787242 5 1 -0.000077066 0.000042800 0.000111981 6 6 -0.000371703 0.000143741 0.001116300 7 1 0.000239701 0.000242841 -0.000093558 8 1 -0.000503155 0.000239222 0.000129279 9 6 0.002496709 -0.000727812 0.000336506 10 1 0.000407242 -0.000020775 0.000321831 11 1 -0.000771087 -0.000705810 -0.000049863 12 6 -0.002163637 -0.002459753 -0.003412189 13 1 0.001496895 0.000646839 -0.000404479 14 6 0.000331193 0.001943724 0.000941174 15 1 0.000087207 0.000078766 0.000229780 16 1 -0.000188918 0.000049024 0.000207762 ------------------------------------------------------------------- Cartesian Forces: Max 0.003412189 RMS 0.001011950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002489031 RMS 0.000581253 Search for a local minimum. Step number 13 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 12 13 DE= -6.13D-04 DEPred=-3.70D-04 R= 1.66D+00 SS= 1.41D+00 RLast= 5.18D-01 DXNew= 3.5731D+00 1.5533D+00 Trust test= 1.66D+00 RLast= 5.18D-01 DXMaxT set to 2.12D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00100 0.00354 0.00576 0.01286 0.01572 Eigenvalues --- 0.01666 0.01919 0.02502 0.02687 0.02939 Eigenvalues --- 0.03382 0.05169 0.05328 0.05796 0.08328 Eigenvalues --- 0.09359 0.10066 0.11091 0.12793 0.15881 Eigenvalues --- 0.15988 0.16027 0.16228 0.17481 0.17608 Eigenvalues --- 0.21507 0.21626 0.28058 0.28518 0.28968 Eigenvalues --- 0.34205 0.36540 0.37215 0.37227 0.37231 Eigenvalues --- 0.37239 0.37262 0.37359 0.37703 0.38394 Eigenvalues --- 0.59033 0.65258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-8.27379970D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93867 -0.52921 -0.40946 Iteration 1 RMS(Cart)= 0.08400472 RMS(Int)= 0.03448195 Iteration 2 RMS(Cart)= 0.03710399 RMS(Int)= 0.00840222 Iteration 3 RMS(Cart)= 0.00186236 RMS(Int)= 0.00833050 Iteration 4 RMS(Cart)= 0.00002165 RMS(Int)= 0.00833049 Iteration 5 RMS(Cart)= 0.00000047 RMS(Int)= 0.00833049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02811 0.00017 -0.00060 0.00090 0.00030 2.02841 R2 2.02328 0.00049 -0.00220 0.00242 0.00338 2.02666 R3 2.48502 0.00125 -0.00147 0.00317 0.00455 2.48958 R4 4.44740 -0.00068 0.31159 0.15890 0.46264 4.91004 R5 2.03627 -0.00013 -0.00019 -0.00044 -0.00063 2.03563 R6 2.86027 -0.00028 -0.00022 -0.00242 -0.00270 2.85757 R7 2.05190 0.00032 -0.00177 0.00042 -0.00135 2.05055 R8 2.05559 0.00021 0.00083 0.00105 0.00187 2.05746 R9 2.93040 -0.00145 0.00190 -0.01009 -0.00926 2.92114 R10 2.04989 -0.00025 0.00015 -0.00106 -0.00091 2.04898 R11 2.04739 0.00103 -0.00251 0.00311 0.00059 2.04798 R12 2.86622 -0.00224 0.00714 -0.00944 0.00626 2.87249 R13 2.03047 -0.00066 0.00157 -0.00200 0.00143 2.03190 R14 2.48404 0.00249 -0.00249 0.00603 0.00354 2.48758 R15 2.03162 -0.00001 -0.00045 -0.00025 -0.00070 2.03093 R16 2.02815 0.00009 -0.00018 0.00023 0.00005 2.02820 A1 2.02130 -0.00016 0.00216 -0.00170 0.00701 2.02831 A2 2.11197 -0.00005 -0.00215 -0.00009 0.00387 2.11584 A3 2.14979 0.00021 0.00002 0.00175 -0.01089 2.13891 A4 2.04365 -0.00112 -0.12941 -0.10599 -0.24494 1.79871 A5 2.06443 0.00026 -0.00047 0.00248 0.00969 2.07411 A6 2.23894 -0.00042 0.00472 -0.00660 -0.01773 2.22121 A7 1.97962 0.00016 -0.00439 0.00434 0.00804 1.98766 A8 1.89614 0.00014 -0.00194 0.00474 0.01214 1.90827 A9 1.87121 0.00036 -0.00557 0.00360 0.00395 1.87516 A10 2.04630 -0.00035 0.01294 -0.01362 -0.02531 2.02099 A11 1.85849 -0.00003 -0.00149 0.00204 -0.00242 1.85607 A12 1.88866 0.00013 -0.00385 0.00398 0.00324 1.89190 A13 1.89462 -0.00023 -0.00121 0.00052 0.01003 1.90465 A14 1.88306 -0.00016 -0.00480 0.00128 0.00361 1.88667 A15 1.90743 0.00034 0.00319 0.00670 0.00442 1.91185 A16 1.96878 0.00001 0.00467 -0.00758 -0.00578 1.96301 A17 1.87338 0.00006 -0.00199 0.00099 -0.00139 1.87198 A18 1.90427 -0.00045 -0.00003 -0.00655 -0.00748 1.89679 A19 1.92408 0.00019 -0.00143 0.00540 0.00664 1.93072 A20 2.03125 0.00060 0.01079 0.00194 0.00535 2.03659 A21 2.16398 -0.00041 -0.00689 -0.00218 -0.00531 2.15867 A22 2.08794 -0.00019 -0.00386 0.00021 -0.00006 2.08789 A23 1.95586 -0.00047 -0.04476 -0.03280 -0.10601 1.84985 A24 2.12579 0.00028 -0.00190 0.00156 -0.00037 2.12542 A25 2.12695 -0.00003 -0.00079 -0.00052 -0.00134 2.12560 A26 2.03044 -0.00024 0.00269 -0.00100 0.00166 2.03210 D1 2.32437 -0.00005 -0.10158 -0.07604 -0.15489 2.16948 D2 -0.80028 -0.00034 -0.10330 -0.07360 -0.15451 -0.95479 D3 0.00042 0.00007 0.00336 -0.00461 0.00758 0.00799 D4 3.11905 -0.00001 -0.01334 0.00811 0.00769 3.12674 D5 3.12421 0.00038 0.00520 -0.00717 0.00720 3.13140 D6 -0.04034 0.00029 -0.01150 0.00555 0.00731 -0.03303 D7 1.12935 0.00108 0.19178 0.18957 0.37211 1.50146 D8 2.17462 0.00018 0.14894 0.06513 0.21277 2.38739 D9 -2.10654 0.00041 0.14332 0.07171 0.21812 -1.88842 D10 0.02781 0.00015 0.14622 0.06587 0.21706 0.24487 D11 -0.98900 0.00010 0.13292 0.07733 0.21292 -0.77609 D12 1.01302 0.00033 0.12731 0.08391 0.21826 1.23129 D13 -3.13582 0.00007 0.13021 0.07807 0.21721 -2.91861 D14 -2.90898 -0.00017 -0.03067 0.01324 -0.01636 -2.92534 D15 -0.87732 -0.00001 -0.03397 0.01869 -0.01363 -0.89095 D16 1.26957 0.00049 -0.03030 0.02529 -0.00587 1.26370 D17 1.22357 -0.00021 -0.03432 0.01353 -0.01686 1.20671 D18 -3.02796 -0.00005 -0.03761 0.01898 -0.01413 -3.04209 D19 -0.88106 0.00045 -0.03394 0.02558 -0.00637 -0.88744 D20 -0.78675 -0.00013 -0.02989 0.00877 -0.02103 -0.80777 D21 1.24491 0.00003 -0.03318 0.01422 -0.01830 1.22661 D22 -2.89138 0.00053 -0.02951 0.02082 -0.01054 -2.90192 D23 -1.39938 -0.00054 0.03418 0.04312 0.08919 -1.31019 D24 1.73714 -0.00054 0.03807 0.03750 0.08565 1.82279 D25 2.79134 -0.00004 0.03726 0.05084 0.09338 2.88472 D26 -0.35532 -0.00004 0.04114 0.04522 0.08983 -0.26549 D27 0.73820 0.00005 0.04053 0.05040 0.09570 0.83390 D28 -2.40846 0.00005 0.04441 0.04478 0.09215 -2.31631 D29 0.20285 -0.00090 -0.09850 -0.12853 -0.21355 -0.01070 D30 -2.93391 -0.00090 -0.10218 -0.12316 -0.21013 3.13914 D31 0.01853 0.00001 -0.00593 0.01009 0.00512 0.02365 D32 -3.12024 -0.00022 -0.00015 -0.01067 -0.00986 -3.13010 D33 -3.12828 0.00002 -0.00185 0.00430 0.00148 -3.12680 D34 0.01613 -0.00021 0.00393 -0.01646 -0.01349 0.00264 Item Value Threshold Converged? Maximum Force 0.002489 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.452059 0.001800 NO RMS Displacement 0.113901 0.001200 NO Predicted change in Energy=-2.202675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.887448 -0.280179 -1.489427 2 1 0 2.479971 -1.125540 -1.783442 3 1 0 1.104539 -0.473335 -0.782382 4 6 0 2.133005 0.924145 -1.963684 5 1 0 2.940909 1.051738 -2.664679 6 6 0 1.379747 2.199409 -1.658835 7 1 0 2.088168 3.005625 -1.498801 8 1 0 0.811211 2.463307 -2.549077 9 6 0 0.423526 2.142174 -0.445629 10 1 0 -0.205217 3.025191 -0.470366 11 1 0 -0.227895 1.280982 -0.537827 12 6 0 1.167474 2.111277 0.879571 13 1 0 1.636049 1.181709 1.148783 14 6 0 1.267916 3.147824 1.684748 15 1 0 0.802198 4.089093 1.456398 16 1 0 1.810012 3.094929 2.609551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073388 0.000000 3 H 1.072460 1.821897 0.000000 4 C 1.317427 2.086643 2.099087 0.000000 5 H 2.065187 2.393654 3.039926 1.077211 0.000000 6 C 2.536695 3.504470 2.826212 1.512161 2.183140 7 H 3.291942 4.159453 3.685641 2.133234 2.429838 8 H 3.131751 4.031225 3.439639 2.111598 2.557637 9 C 3.016684 4.086155 2.723613 2.590445 3.528520 10 H 4.042673 5.114975 3.748666 3.480183 4.313657 11 H 2.795970 3.830854 2.216487 2.781052 3.823268 12 C 3.442322 4.392183 3.073478 3.228874 4.102366 13 H 3.026627 3.825382 2.598282 3.162397 4.032623 14 C 4.712793 5.635518 4.384771 4.359379 5.109795 15 H 5.380167 6.364266 5.091100 4.846123 5.548233 16 H 5.310271 6.128588 4.973470 5.072584 5.768107 6 7 8 9 10 6 C 0.000000 7 H 1.085106 0.000000 8 H 1.088763 1.740060 0.000000 9 C 1.545802 2.150756 2.162850 0.000000 10 H 2.146272 2.513499 2.381150 1.084273 0.000000 11 H 2.164413 3.043355 2.553969 1.083744 1.745660 12 C 2.548791 2.702627 3.465036 1.520055 2.131162 13 H 2.997353 3.246657 3.999627 2.221453 3.067626 14 C 3.477290 3.290596 4.313052 2.502565 2.613366 15 H 3.689057 3.400121 4.322857 2.748016 2.420577 16 H 4.382488 4.118726 5.292258 3.487722 3.681291 11 12 13 14 15 11 H 0.000000 12 C 2.155333 0.000000 13 H 2.515709 1.075236 0.000000 14 C 3.265332 1.316370 2.070843 0.000000 15 H 3.594929 2.092346 3.040200 1.074721 0.000000 16 H 4.165268 2.091233 2.413404 1.073278 1.825874 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.075581 -0.953711 0.168827 2 1 0 -2.935522 -1.532642 -0.109568 3 1 0 -1.483868 -1.341836 0.974684 4 6 0 -1.766078 0.158307 -0.466182 5 1 0 -2.397885 0.488558 -1.273733 6 6 0 -0.605008 1.083679 -0.179419 7 1 0 -0.143951 1.382297 -1.115212 8 1 0 -1.012434 1.990508 0.264507 9 6 0 0.494615 0.516068 0.746946 10 1 0 1.139410 1.335084 1.045444 11 1 0 0.040724 0.119525 1.647633 12 6 0 1.340709 -0.544882 0.062053 13 1 0 0.889588 -1.512099 -0.068766 14 6 0 2.564523 -0.333248 -0.374204 15 1 0 3.053562 0.615638 -0.249783 16 1 0 3.131292 -1.102303 -0.863338 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2418956 1.9707708 1.7698691 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2694920597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688984911 A.U. after 13 cycles Convg = 0.2547D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001278045 0.002345817 0.000718704 2 1 -0.000587752 -0.000062505 -0.000345516 3 1 -0.000324652 -0.000892014 -0.000349054 4 6 0.002408288 -0.001232193 0.000376473 5 1 -0.000262772 -0.000948833 -0.000171742 6 6 -0.001021819 -0.000224169 -0.000202059 7 1 0.000756387 -0.000661252 0.000323976 8 1 -0.000751948 0.000236585 0.000669577 9 6 0.001301174 0.002082630 0.002856155 10 1 -0.000366774 0.000037086 0.000082351 11 1 -0.000507238 -0.000034044 0.000703439 12 6 -0.002404432 -0.001314810 -0.003443502 13 1 0.000789147 0.000634692 -0.001476241 14 6 -0.000906330 -0.000632553 0.000143826 15 1 0.000324693 0.000362732 0.000165502 16 1 0.000275982 0.000302832 -0.000051889 ------------------------------------------------------------------- Cartesian Forces: Max 0.003443502 RMS 0.001120418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004162645 RMS 0.000771375 Search for a local minimum. Step number 14 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 13 14 DE= -6.78D-04 DEPred=-2.20D-04 R= 3.08D+00 SS= 1.41D+00 RLast= 9.46D-01 DXNew= 3.5731D+00 2.8391D+00 Trust test= 3.08D+00 RLast= 9.46D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00059 0.00352 0.00603 0.01274 0.01590 Eigenvalues --- 0.01747 0.01979 0.02610 0.02749 0.02995 Eigenvalues --- 0.03564 0.05186 0.05269 0.05817 0.08210 Eigenvalues --- 0.09329 0.09807 0.11296 0.12747 0.15443 Eigenvalues --- 0.16003 0.16029 0.16221 0.17272 0.17899 Eigenvalues --- 0.21461 0.21912 0.28011 0.28638 0.29493 Eigenvalues --- 0.34019 0.36540 0.37214 0.37227 0.37231 Eigenvalues --- 0.37249 0.37265 0.37361 0.37723 0.38411 Eigenvalues --- 0.59574 0.65200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.11913321D-04. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.687694250776 Crem= 0.158D-02 DidBck=T Rises=F En-DIIS coefs: 0.73542 0.00354 0.00158 0.25946 RFO step: Lambda=-4.91533034D-04 EMin= 5.86945920D-04 Iteration 1 RMS(Cart)= 0.03238021 RMS(Int)= 0.00477757 Iteration 2 RMS(Cart)= 0.00087289 RMS(Int)= 0.00472046 Iteration 3 RMS(Cart)= 0.00000865 RMS(Int)= 0.00472045 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00472045 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02841 -0.00018 0.00021 -0.00015 0.00006 2.02847 R2 2.02666 -0.00006 -0.00026 -0.00159 -0.00408 2.02258 R3 2.48958 -0.00151 -0.00054 0.00092 -0.00139 2.48819 R4 4.91004 -0.00065 -0.22679 0.16230 -0.06015 4.84989 R5 2.03563 -0.00020 0.00018 -0.00123 -0.00105 2.03459 R6 2.85757 0.00187 0.00048 0.00500 0.00576 2.86333 R7 2.05055 0.00005 0.00095 -0.00079 0.00016 2.05071 R8 2.05746 -0.00010 -0.00074 -0.00007 -0.00081 2.05665 R9 2.92114 0.00044 0.00112 -0.00398 -0.00161 2.91953 R10 2.04898 0.00024 0.00009 -0.00030 -0.00021 2.04877 R11 2.04798 0.00027 0.00081 0.00051 0.00132 2.04930 R12 2.87249 -0.00416 -0.00446 -0.01247 -0.02178 2.85070 R13 2.03190 -0.00026 -0.00115 -0.00271 -0.00522 2.02668 R14 2.48758 0.00016 0.00017 0.00136 0.00152 2.48910 R15 2.03093 0.00014 0.00030 -0.00021 0.00009 2.03102 R16 2.02820 0.00008 0.00005 0.00015 0.00020 2.02840 A1 2.02831 -0.00037 -0.00279 -0.00486 -0.01094 2.01737 A2 2.11584 -0.00007 -0.00046 -0.00272 -0.00654 2.10930 A3 2.13891 0.00046 0.00326 0.00792 0.01760 2.15651 A4 1.79871 -0.00128 0.10655 -0.10964 0.00294 1.80166 A5 2.07411 -0.00068 -0.00231 -0.00417 -0.01082 2.06329 A6 2.22121 -0.00041 0.00268 -0.00455 0.00706 2.22827 A7 1.98766 0.00109 -0.00035 0.00843 0.00335 1.99101 A8 1.90827 -0.00111 -0.00234 -0.00687 -0.01473 1.89355 A9 1.87516 0.00051 0.00119 0.00945 0.00717 1.88233 A10 2.02099 0.00120 0.00134 -0.00256 0.01333 2.03432 A11 1.85607 0.00050 0.00121 0.00258 0.00560 1.86167 A12 1.89190 -0.00005 0.00086 -0.00029 -0.00132 1.89058 A13 1.90465 -0.00108 -0.00226 -0.00182 -0.01041 1.89425 A14 1.88667 0.00098 0.00070 0.00673 0.00321 1.88988 A15 1.91185 0.00061 -0.00196 0.00744 0.00892 1.92077 A16 1.96301 -0.00155 -0.00027 -0.01135 -0.01038 1.95263 A17 1.87198 -0.00043 0.00117 -0.00236 -0.00103 1.87095 A18 1.89679 0.00042 0.00152 0.00168 0.00396 1.90075 A19 1.93072 0.00005 -0.00103 -0.00162 -0.00416 1.92655 A20 2.03659 0.00050 -0.00471 0.01094 0.00942 2.04602 A21 2.15867 -0.00009 0.00345 -0.00531 -0.00370 2.15497 A22 2.08789 -0.00041 0.00123 -0.00576 -0.00603 2.08186 A23 1.84985 0.00083 0.04239 -0.02971 0.02666 1.87651 A24 2.12542 0.00039 0.00079 0.00155 0.00231 2.12773 A25 2.12560 0.00003 0.00050 -0.00084 -0.00036 2.12525 A26 2.03210 -0.00041 -0.00127 -0.00061 -0.00190 2.03020 D1 2.16948 0.00116 0.07648 -0.00120 0.06236 2.23184 D2 -0.95479 0.00054 0.07598 -0.02350 0.03967 -0.91511 D3 0.00799 0.00010 -0.00143 -0.00420 -0.01073 -0.00274 D4 3.12674 -0.00011 -0.00001 -0.02088 -0.02806 3.09868 D5 3.13140 0.00074 -0.00092 0.01918 0.01308 -3.13870 D6 -0.03303 0.00054 0.00050 0.00251 -0.00425 -0.03728 D7 1.50146 0.00052 -0.15985 0.15824 0.00156 1.50302 D8 2.38739 0.00010 -0.10471 0.05656 -0.04748 2.33992 D9 -1.88842 0.00038 -0.10384 0.06113 -0.04466 -1.93308 D10 0.24487 0.00018 -0.10495 0.06431 -0.04352 0.20136 D11 -0.77609 -0.00012 -0.10337 0.04045 -0.06437 -0.84045 D12 1.23129 0.00017 -0.10250 0.04503 -0.06154 1.16974 D13 -2.91861 -0.00004 -0.10361 0.04820 -0.06041 -2.97901 D14 -2.92534 -0.00045 0.01454 -0.01201 0.00172 -2.92362 D15 -0.89095 -0.00009 0.01526 -0.00701 0.00721 -0.88375 D16 1.26370 -0.00066 0.01234 -0.01159 0.00106 1.26476 D17 1.20671 0.00020 0.01598 -0.00088 0.01275 1.21946 D18 -3.04209 0.00056 0.01670 0.00412 0.01823 -3.02385 D19 -0.88744 -0.00001 0.01378 -0.00046 0.01209 -0.87535 D20 -0.80777 0.00021 0.01528 -0.00281 0.01235 -0.79542 D21 1.22661 0.00058 0.01600 0.00218 0.01784 1.24445 D22 -2.90192 0.00000 0.01309 -0.00240 0.01169 -2.89023 D23 -1.31019 0.00095 -0.03416 0.10578 0.06460 -1.24559 D24 1.82279 0.00065 -0.03640 0.08751 0.04485 1.86764 D25 2.88472 0.00043 -0.03589 0.10333 0.06445 2.94917 D26 -0.26549 0.00012 -0.03813 0.08507 0.04470 -0.22080 D27 0.83390 0.00067 -0.03763 0.10612 0.06574 0.89964 D28 -2.31631 0.00037 -0.03987 0.08786 0.04599 -2.27032 D29 -0.01070 0.00038 0.08660 -0.12677 -0.04945 -0.06015 D30 3.13914 0.00067 0.08871 -0.10929 -0.03057 3.10857 D31 0.02365 -0.00010 0.00032 0.00498 0.00481 0.02846 D32 -3.13010 0.00045 0.00392 0.01534 0.01877 -3.11133 D33 -3.12680 -0.00041 -0.00203 -0.01372 -0.01526 3.14113 D34 0.00264 0.00014 0.00157 -0.00336 -0.00130 0.00134 Item Value Threshold Converged? Maximum Force 0.004163 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.092050 0.001800 NO RMS Displacement 0.032306 0.001200 NO Predicted change in Energy=-8.108508D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.901521 -0.287108 -1.475975 2 1 0 2.472005 -1.133979 -1.807015 3 1 0 1.152736 -0.493483 -0.739580 4 6 0 2.127834 0.913320 -1.967331 5 1 0 2.901804 1.022723 -2.707732 6 6 0 1.387655 2.197397 -1.652467 7 1 0 2.117342 2.982140 -1.481088 8 1 0 0.823997 2.483385 -2.538452 9 6 0 0.422113 2.160318 -0.446970 10 1 0 -0.191179 3.053911 -0.474838 11 1 0 -0.245863 1.310221 -0.531606 12 6 0 1.163640 2.117196 0.866016 13 1 0 1.668806 1.204365 1.114511 14 6 0 1.242453 3.141962 1.689784 15 1 0 0.753487 4.076358 1.482565 16 1 0 1.800709 3.089620 2.605079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073420 0.000000 3 H 1.070302 1.813870 0.000000 4 C 1.316691 2.082207 2.106486 0.000000 5 H 2.057535 2.376422 3.038378 1.076658 0.000000 6 C 2.543221 3.506817 2.851208 1.515209 2.187714 7 H 3.276367 4.144206 3.682424 2.125219 2.441178 8 H 3.156825 4.041813 3.493673 2.119263 2.545481 9 C 3.039308 4.111469 2.768048 2.603073 3.543168 10 H 4.067441 5.138644 3.802656 3.491058 4.321815 11 H 2.838054 3.871381 2.291872 2.802369 3.837445 12 C 3.436577 4.407612 3.064914 3.225964 4.121985 13 H 2.998210 3.827309 2.566451 3.129403 4.020301 14 C 4.713270 5.658892 4.373364 4.373240 5.155847 15 H 5.395440 6.397050 5.097134 4.878055 5.612356 16 H 5.297872 6.144591 4.944213 5.074468 5.806069 6 7 8 9 10 6 C 0.000000 7 H 1.085189 0.000000 8 H 1.088333 1.743421 0.000000 9 C 1.544950 2.149091 2.154108 0.000000 10 H 2.147823 2.519318 2.369512 1.084164 0.000000 11 H 2.170666 3.046566 2.558973 1.084444 1.745470 12 C 2.529698 2.677046 3.440910 1.508527 2.123879 13 H 2.953189 3.177862 3.961532 2.215020 3.066985 14 C 3.476194 3.293235 4.299629 2.490441 2.597815 15 H 3.709594 3.441025 4.325635 2.739365 2.401920 16 H 4.369596 4.099825 5.270427 3.475504 3.668076 11 12 13 14 15 11 H 0.000000 12 C 2.142721 0.000000 13 H 2.527225 1.072475 0.000000 14 C 3.241131 1.317175 2.065671 0.000000 15 H 3.564702 2.094439 3.036712 1.074767 0.000000 16 H 4.146505 2.091842 2.406944 1.073385 1.824928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.077356 -0.958740 0.173258 2 1 0 -2.966549 -1.505871 -0.076169 3 1 0 -1.475944 -1.383435 0.950101 4 6 0 -1.776852 0.161673 -0.449678 5 1 0 -2.445426 0.512498 -1.217221 6 6 0 -0.598970 1.078601 -0.189496 7 1 0 -0.150643 1.341757 -1.142065 8 1 0 -0.983333 2.001696 0.240189 9 6 0 0.511234 0.531511 0.735171 10 1 0 1.162829 1.354038 1.007727 11 1 0 0.076536 0.149367 1.652244 12 6 0 1.331352 -0.537704 0.057057 13 1 0 0.860595 -1.487352 -0.106524 14 6 0 2.565530 -0.349611 -0.362913 15 1 0 3.077469 0.584798 -0.221762 16 1 0 3.114838 -1.121878 -0.866916 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2869852 1.9695033 1.7635549 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3584433518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689140907 A.U. after 11 cycles Convg = 0.4610D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001415736 -0.000057701 -0.001191395 2 1 0.000539275 -0.000025148 0.000396236 3 1 -0.001950605 0.000829635 0.001104762 4 6 -0.001667813 -0.000832852 -0.000005137 5 1 0.000138050 0.000597595 -0.000073019 6 6 0.000306657 -0.000525823 -0.001042960 7 1 -0.000279957 0.000667957 0.000027533 8 1 0.000720178 -0.000377382 -0.000499218 9 6 0.000271631 -0.001281332 0.000608874 10 1 -0.000084290 0.000150556 -0.000194433 11 1 -0.000084090 -0.000314764 -0.000930502 12 6 -0.000188318 0.003565361 0.002536779 13 1 0.000810207 -0.001679306 -0.001371693 14 6 0.000300791 -0.000902199 0.000299516 15 1 -0.000062833 0.000078551 0.000116384 16 1 -0.000184621 0.000106852 0.000218273 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565361 RMS 0.000969506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001996427 RMS 0.000613505 Search for a local minimum. Step number 15 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 DE= -1.56D-04 DEPred=-8.11D-05 R= 1.92D+00 SS= 1.41D+00 RLast= 2.34D-01 DXNew= 4.7748D+00 7.0269D-01 Trust test= 1.92D+00 RLast= 2.34D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00063 0.00263 0.00573 0.01232 0.01625 Eigenvalues --- 0.01757 0.02094 0.02654 0.02724 0.03050 Eigenvalues --- 0.03514 0.05164 0.05278 0.05746 0.08248 Eigenvalues --- 0.09381 0.09885 0.10961 0.12751 0.15371 Eigenvalues --- 0.15976 0.16029 0.16084 0.17172 0.18524 Eigenvalues --- 0.21077 0.22364 0.27757 0.28849 0.30018 Eigenvalues --- 0.35059 0.36582 0.37210 0.37226 0.37231 Eigenvalues --- 0.37253 0.37263 0.37367 0.37760 0.38864 Eigenvalues --- 0.59180 0.64676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.35712703D-05. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.688306894548 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.41365 0.44617 0.00000 0.00198 0.13820 Point # 5 is marked for removal RFO step: Lambda=-4.40438115D-04 EMin= 6.31498438D-04 Iteration 1 RMS(Cart)= 0.03875371 RMS(Int)= 0.00223286 Iteration 2 RMS(Cart)= 0.00253830 RMS(Int)= 0.00171455 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00171455 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171455 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02847 0.00018 0.00008 -0.00014 -0.00007 2.02840 R2 2.02258 0.00153 0.00226 0.00197 0.00347 2.02605 R3 2.48819 -0.00045 0.00053 0.00150 0.00126 2.48945 R4 4.84989 -0.00042 -0.08550 0.18682 0.10295 4.95284 R5 2.03459 0.00021 0.00071 -0.00034 0.00037 2.03496 R6 2.86333 -0.00068 -0.00312 0.00139 -0.00184 2.86149 R7 2.05071 0.00030 0.00041 -0.00042 0.00000 2.05070 R8 2.05665 -0.00007 0.00008 0.00024 0.00032 2.05697 R9 2.91953 0.00102 0.00153 -0.00008 0.00176 2.92129 R10 2.04877 0.00018 0.00017 0.00003 0.00020 2.04898 R11 2.04930 0.00037 -0.00034 0.00089 0.00055 2.04986 R12 2.85070 0.00200 0.01040 0.00187 0.01067 2.86138 R13 2.02668 0.00112 0.00245 0.00118 0.00332 2.03001 R14 2.48910 -0.00016 -0.00080 0.00118 0.00038 2.48948 R15 2.03102 0.00007 0.00011 -0.00013 -0.00002 2.03099 R16 2.02840 0.00008 -0.00009 0.00019 0.00010 2.02850 A1 2.01737 0.00025 0.00493 0.00522 0.00909 2.02646 A2 2.10930 0.00021 0.00360 0.00432 0.00686 2.11616 A3 2.15651 -0.00045 -0.00860 -0.00958 -0.01595 2.14057 A4 1.80166 0.00025 0.05498 -0.11763 -0.06164 1.74001 A5 2.06329 0.00048 0.00512 0.00568 0.00946 2.07275 A6 2.22827 0.00017 -0.00273 -0.01122 -0.01107 2.21719 A7 1.99101 -0.00065 -0.00214 0.00537 0.00175 1.99276 A8 1.89355 0.00079 0.00740 0.00293 0.00846 1.90201 A9 1.88233 -0.00077 -0.00356 0.00307 -0.00175 1.88058 A10 2.03432 -0.00042 -0.00713 -0.01063 -0.01269 2.02163 A11 1.86167 -0.00023 -0.00264 -0.00059 -0.00263 1.85904 A12 1.89058 -0.00044 0.00124 -0.00053 0.00014 1.89072 A13 1.89425 0.00107 0.00491 0.00646 0.00910 1.90335 A14 1.88988 -0.00030 -0.00150 0.00415 0.00097 1.89085 A15 1.92077 -0.00106 -0.00627 -0.00285 -0.00818 1.91259 A16 1.95263 0.00108 0.00593 -0.00143 0.00578 1.95840 A17 1.87095 0.00022 0.00123 -0.00242 -0.00100 1.86995 A18 1.90075 -0.00033 -0.00152 0.00092 -0.00070 1.90005 A19 1.92655 0.00035 0.00190 0.00168 0.00287 1.92943 A20 2.04602 -0.00189 -0.00804 -0.00377 -0.00973 2.03629 A21 2.15497 0.00187 0.00401 0.00332 0.00628 2.16125 A22 2.08186 0.00002 0.00420 0.00044 0.00365 2.08551 A23 1.87651 0.00059 0.00691 -0.05105 -0.03825 1.83825 A24 2.12773 0.00001 -0.00094 0.00074 -0.00019 2.12755 A25 2.12525 0.00019 0.00048 0.00004 0.00052 2.12577 A26 2.03020 -0.00020 0.00043 -0.00078 -0.00033 2.02987 D1 2.23184 -0.00084 0.00416 -0.05404 -0.05458 2.17725 D2 -0.91511 -0.00079 0.01720 -0.06176 -0.04900 -0.96412 D3 -0.00274 0.00013 0.00553 0.00865 0.01238 0.00964 D4 3.09868 0.00019 0.01648 0.00334 0.01713 3.11581 D5 -3.13870 0.00008 -0.00817 0.01676 0.00651 -3.13219 D6 -0.03728 0.00013 0.00278 0.01145 0.01127 -0.02602 D7 1.50302 0.00078 -0.08599 0.20884 0.12562 1.62865 D8 2.33992 0.00010 -0.02793 0.08144 0.05375 2.39366 D9 -1.93308 -0.00016 -0.02912 0.08385 0.05409 -1.87899 D10 0.20136 0.00035 -0.03038 0.08740 0.05587 0.25723 D11 -0.84045 0.00017 -0.01729 0.07634 0.05848 -0.78197 D12 1.16974 -0.00009 -0.01847 0.07876 0.05882 1.22856 D13 -2.97901 0.00042 -0.01973 0.08230 0.06061 -2.91840 D14 -2.92362 0.00052 0.00675 -0.00551 0.00120 -2.92241 D15 -0.88375 0.00001 0.00393 -0.00760 -0.00396 -0.88771 D16 1.26476 0.00046 0.00598 -0.00849 -0.00214 1.26262 D17 1.21946 0.00012 0.00106 -0.00138 -0.00109 1.21838 D18 -3.02385 -0.00038 -0.00177 -0.00347 -0.00625 -3.03010 D19 -0.87535 0.00007 0.00028 -0.00435 -0.00443 -0.87978 D20 -0.79542 0.00006 0.00091 -0.00380 -0.00288 -0.79829 D21 1.24445 -0.00044 -0.00191 -0.00590 -0.00803 1.23641 D22 -2.89023 0.00001 0.00013 -0.00678 -0.00622 -2.89644 D23 -1.24559 0.00005 -0.05605 0.10173 0.04316 -1.20242 D24 1.86764 0.00022 -0.04566 0.10138 0.05365 1.92128 D25 2.94917 -0.00003 -0.05688 0.09686 0.03880 2.98796 D26 -0.22080 0.00015 -0.04649 0.09651 0.04928 -0.17151 D27 0.89964 -0.00030 -0.05856 0.09827 0.03877 0.93841 D28 -2.27032 -0.00012 -0.04817 0.09792 0.04925 -2.22107 D29 -0.06015 -0.00068 0.07507 -0.14209 -0.06960 -0.12975 D30 3.10857 -0.00088 0.06513 -0.14181 -0.07966 3.02891 D31 0.02846 0.00000 -0.00264 -0.00432 -0.00719 0.02127 D32 -3.11133 -0.00026 -0.00893 -0.00190 -0.01106 -3.12239 D33 3.14113 0.00014 0.00788 -0.00473 0.00337 -3.13868 D34 0.00134 -0.00012 0.00159 -0.00232 -0.00050 0.00084 Item Value Threshold Converged? Maximum Force 0.001996 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.150833 0.001800 NO RMS Displacement 0.039881 0.001200 NO Predicted change in Energy=-1.692776D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871386 -0.288137 -1.485560 2 1 0 2.447949 -1.144469 -1.779543 3 1 0 1.080477 -0.469803 -0.784885 4 6 0 2.133255 0.909921 -1.966722 5 1 0 2.937426 1.019620 -2.674455 6 6 0 1.389934 2.195015 -1.668542 7 1 0 2.110299 2.992389 -1.517219 8 1 0 0.816613 2.460091 -2.555037 9 6 0 0.442649 2.157429 -0.447484 10 1 0 -0.184129 3.041770 -0.474634 11 1 0 -0.214264 1.297560 -0.523282 12 6 0 1.199682 2.133949 0.863651 13 1 0 1.748623 1.238111 1.087514 14 6 0 1.231204 3.142560 1.710525 15 1 0 0.694656 4.055479 1.526691 16 1 0 1.793300 3.096864 2.623884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073385 0.000000 3 H 1.072141 1.820576 0.000000 4 C 1.317359 2.086765 2.099695 0.000000 5 H 2.064011 2.392433 3.039262 1.076853 0.000000 6 C 2.536006 3.504836 2.824513 1.514234 2.188184 7 H 3.289366 4.158896 3.685596 2.130552 2.432109 8 H 3.131947 4.031812 3.433271 2.117236 2.566528 9 C 3.016568 4.086336 2.724521 2.592780 3.532410 10 H 4.041707 5.114217 3.745214 3.484447 4.321158 11 H 2.791120 3.824797 2.206436 2.782917 3.825957 12 C 3.440419 4.392342 3.084056 3.221927 4.096301 13 H 2.994196 3.792856 2.620928 3.095805 3.951380 14 C 4.732280 5.660359 4.393057 4.395511 5.161988 15 H 5.415288 6.406612 5.096117 4.916099 5.647662 16 H 5.324646 6.148792 4.984870 5.096268 5.804857 6 7 8 9 10 6 C 0.000000 7 H 1.085186 0.000000 8 H 1.088502 1.741848 0.000000 9 C 1.545879 2.150011 2.161766 0.000000 10 H 2.149438 2.520679 2.380738 1.084272 0.000000 11 H 2.165756 3.043674 2.557776 1.084738 1.745149 12 C 2.540065 2.689737 3.455509 1.514175 2.128398 13 H 2.939417 3.161160 3.953487 2.215160 3.070671 14 C 3.512994 3.348685 4.339663 2.499861 2.605426 15 H 3.762213 3.521305 4.384135 2.750176 2.409392 16 H 4.404652 4.154532 5.308543 3.484264 3.676150 11 12 13 14 15 11 H 0.000000 12 C 2.149970 0.000000 13 H 2.539906 1.074233 0.000000 14 C 3.237792 1.317378 2.069491 0.000000 15 H 3.554524 2.094504 3.039948 1.074755 0.000000 16 H 4.143967 2.092369 2.411927 1.073437 1.824772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073900 -0.957773 0.192138 2 1 0 -2.937321 -1.541190 -0.065318 3 1 0 -1.477625 -1.329531 1.001915 4 6 0 -1.777653 0.148407 -0.459044 5 1 0 -2.425506 0.469077 -1.257210 6 6 0 -0.617650 1.083286 -0.188307 7 1 0 -0.172131 1.375817 -1.133595 8 1 0 -1.020078 1.990820 0.258092 9 6 0 0.498979 0.524760 0.723246 10 1 0 1.142555 1.346486 1.016884 11 1 0 0.060630 0.122185 1.630131 12 6 0 1.335323 -0.526780 0.025021 13 1 0 0.852646 -1.461983 -0.190378 14 6 0 2.588427 -0.344877 -0.338472 15 1 0 3.109611 0.573915 -0.140264 16 1 0 3.146063 -1.107731 -0.847747 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3466524 1.9579823 1.7557037 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2301361953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689349558 A.U. after 11 cycles Convg = 0.4378D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832115 0.001524856 -0.000333873 2 1 -0.000204821 0.000031531 -0.000104689 3 1 -0.000090940 -0.000601106 0.000357050 4 6 0.000071786 -0.001341630 0.000083191 5 1 0.000177493 -0.000240590 0.000251393 6 6 0.000099998 -0.000082693 -0.000083226 7 1 0.000281424 -0.000090534 0.000026384 8 1 -0.000225395 -0.000043659 0.000328672 9 6 0.000156812 0.000739843 0.001179393 10 1 -0.000150251 0.000135155 -0.000035215 11 1 -0.000146435 0.000223437 0.000384177 12 6 -0.001131726 0.000958724 -0.000242841 13 1 0.000542403 -0.000307297 -0.001244118 14 6 -0.000203260 -0.001025186 -0.000645901 15 1 0.000005706 0.000102958 0.000070918 16 1 -0.000014909 0.000016191 0.000008684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524856 RMS 0.000537401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001587477 RMS 0.000406037 Search for a local minimum. Step number 16 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -2.09D-04 DEPred=-1.69D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 4.7748D+00 8.6237D-01 Trust test= 1.23D+00 RLast= 2.87D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00067 0.00155 0.00547 0.01217 0.01616 Eigenvalues --- 0.01793 0.02104 0.02657 0.02882 0.03092 Eigenvalues --- 0.03691 0.05152 0.05319 0.05773 0.08227 Eigenvalues --- 0.09272 0.09777 0.11040 0.12772 0.14273 Eigenvalues --- 0.16005 0.16017 0.16071 0.17157 0.18526 Eigenvalues --- 0.20777 0.22061 0.27748 0.28634 0.29915 Eigenvalues --- 0.33935 0.36584 0.37174 0.37225 0.37233 Eigenvalues --- 0.37241 0.37276 0.37365 0.37661 0.38315 Eigenvalues --- 0.58789 0.65521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.23993338D-05. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -231.688306894548 Crem= 0.000D+00 DidBck=F Rises=F En-DIIS coefs: 0.82958 0.01520 0.00000 0.00000 0.15523 Point # 5 is marked for removal RFO step: Lambda=-4.02195391D-04 EMin= 6.70776294D-04 Iteration 1 RMS(Cart)= 0.05756969 RMS(Int)= 0.00366281 Iteration 2 RMS(Cart)= 0.00310385 RMS(Int)= 0.00309242 Iteration 3 RMS(Cart)= 0.00000785 RMS(Int)= 0.00309242 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00309242 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02840 -0.00011 0.00000 0.00022 0.00022 2.02862 R2 2.02605 0.00023 -0.00013 0.00097 -0.00129 2.02477 R3 2.48945 -0.00116 -0.00058 -0.00072 -0.00353 2.48592 R4 4.95284 -0.00044 -0.12330 0.02733 -0.09258 4.86025 R5 2.03496 -0.00006 0.00025 -0.00075 -0.00051 2.03445 R6 2.86149 0.00085 0.00001 0.00402 0.00361 2.86509 R7 2.05070 0.00012 0.00043 0.00076 0.00119 2.05190 R8 2.05697 -0.00016 -0.00035 -0.00143 -0.00178 2.05519 R9 2.92129 0.00042 0.00145 0.00071 0.00346 2.92475 R10 2.04898 0.00020 0.00016 -0.00003 0.00013 2.04910 R11 2.04986 -0.00012 -0.00010 0.00179 0.00169 2.05155 R12 2.86138 -0.00159 -0.00021 -0.01095 -0.01404 2.84733 R13 2.03001 0.00052 -0.00008 0.00025 -0.00035 2.02966 R14 2.48948 -0.00106 -0.00063 0.00021 -0.00042 2.48906 R15 2.03099 0.00007 0.00018 0.00005 0.00022 2.03121 R16 2.02850 0.00000 -0.00003 0.00022 0.00018 2.02869 A1 2.02646 -0.00017 -0.00114 -0.00288 -0.00526 2.02120 A2 2.11616 -0.00010 -0.00039 -0.00117 -0.00278 2.11338 A3 2.14057 0.00026 0.00149 0.00405 0.00804 2.14860 A4 1.74001 -0.00084 0.06679 -0.07432 -0.00337 1.73664 A5 2.07275 -0.00047 -0.00141 -0.00194 -0.00542 2.06733 A6 2.21719 0.00035 0.00309 -0.00005 0.00731 2.22451 A7 1.99276 0.00012 -0.00160 0.00216 -0.00164 1.99112 A8 1.90201 -0.00038 -0.00087 -0.00298 -0.00757 1.89444 A9 1.88058 0.00010 -0.00083 0.00236 -0.00056 1.88002 A10 2.02163 0.00050 0.00270 -0.00083 0.01126 2.03289 A11 1.85904 0.00017 0.00013 0.00173 0.00301 1.86204 A12 1.89072 -0.00005 0.00001 0.00081 -0.00047 1.89025 A13 1.90335 -0.00037 -0.00132 -0.00087 -0.00616 1.89719 A14 1.89085 0.00053 -0.00058 0.00480 0.00114 1.89199 A15 1.91259 0.00029 -0.00125 -0.00120 0.00053 1.91312 A16 1.95840 -0.00092 0.00098 -0.00510 -0.00403 1.95437 A17 1.86995 -0.00022 0.00076 -0.00176 -0.00097 1.86897 A18 1.90005 0.00031 0.00089 0.00453 0.00629 1.90634 A19 1.92943 0.00005 -0.00079 -0.00094 -0.00271 1.92672 A20 2.03629 -0.00013 -0.00228 -0.00725 -0.00721 2.02909 A21 2.16125 0.00016 0.00141 0.00685 0.00698 2.16823 A22 2.08551 -0.00004 0.00090 0.00030 0.00016 2.08567 A23 1.83825 0.00093 0.02536 -0.01010 0.02322 1.86147 A24 2.12755 0.00012 -0.00003 0.00212 0.00209 2.12964 A25 2.12577 -0.00004 0.00034 -0.00058 -0.00024 2.12553 A26 2.02987 -0.00008 -0.00031 -0.00154 -0.00185 2.02801 D1 2.17725 0.00052 0.03709 -0.00084 0.02854 2.20579 D2 -0.96412 0.00046 0.04029 -0.00191 0.03057 -0.93355 D3 0.00964 -0.00001 -0.00288 -0.00179 -0.00773 0.00192 D4 3.11581 0.00015 0.00323 0.00429 0.00324 3.11905 D5 -3.13219 0.00005 -0.00625 -0.00066 -0.00986 3.14114 D6 -0.02602 0.00021 -0.00014 0.00542 0.00110 -0.02491 D7 1.62865 0.00005 -0.10737 0.17140 0.06618 1.69482 D8 2.39366 0.00001 -0.05619 0.00492 -0.05095 2.34271 D9 -1.87899 0.00007 -0.05693 0.00667 -0.05160 -1.93059 D10 0.25723 0.00001 -0.05745 0.00680 -0.05233 0.20489 D11 -0.78197 0.00015 -0.05032 0.01070 -0.04047 -0.82244 D12 1.22856 0.00022 -0.05106 0.01245 -0.04111 1.18745 D13 -2.91840 0.00015 -0.05158 0.01258 -0.04185 -2.96025 D14 -2.92241 -0.00014 0.00636 0.00122 0.00662 -2.91579 D15 -0.88771 0.00005 0.00626 0.00115 0.00640 -0.88131 D16 1.26262 -0.00030 0.00502 -0.00445 0.00054 1.26316 D17 1.21838 0.00004 0.00558 0.00508 0.00901 1.22739 D18 -3.03010 0.00023 0.00548 0.00502 0.00879 -3.02131 D19 -0.87978 -0.00013 0.00425 -0.00059 0.00293 -0.87684 D20 -0.79829 0.00005 0.00612 0.00306 0.00898 -0.78932 D21 1.23641 0.00025 0.00603 0.00299 0.00875 1.24517 D22 -2.89644 -0.00011 0.00479 -0.00261 0.00290 -2.89355 D23 -1.20242 0.00063 -0.03639 0.16183 0.12003 -1.08239 D24 1.92128 0.00047 -0.03423 0.15514 0.11587 2.03715 D25 2.98796 0.00035 -0.03689 0.15602 0.11696 3.10492 D26 -0.17151 0.00018 -0.03473 0.14932 0.11279 -0.05872 D27 0.93841 0.00040 -0.03789 0.15599 0.11594 1.05435 D28 -2.22107 0.00024 -0.03572 0.14930 0.11178 -2.10929 D29 -0.12975 0.00007 0.06771 -0.17426 -0.11492 -0.24467 D30 3.02891 0.00023 0.06565 -0.16795 -0.11104 2.91787 D31 0.02127 0.00008 0.00065 -0.00271 -0.00223 0.01904 D32 -3.12239 0.00008 -0.00006 -0.00255 -0.00279 -3.12518 D33 -3.13868 -0.00009 0.00287 -0.00964 -0.00659 3.13791 D34 0.00084 -0.00009 0.00215 -0.00948 -0.00715 -0.00631 Item Value Threshold Converged? Maximum Force 0.001587 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.192562 0.001800 NO RMS Displacement 0.057346 0.001200 NO Predicted change in Energy=-1.674568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.874461 -0.296325 -1.464652 2 1 0 2.434043 -1.160186 -1.769631 3 1 0 1.123082 -0.466318 -0.719965 4 6 0 2.115623 0.887634 -1.984846 5 1 0 2.889228 0.973093 -2.728665 6 6 0 1.401059 2.190295 -1.682918 7 1 0 2.145660 2.967715 -1.540838 8 1 0 0.827073 2.465060 -2.564864 9 6 0 0.457160 2.191314 -0.456355 10 1 0 -0.150203 3.088863 -0.492541 11 1 0 -0.220266 1.345146 -0.517123 12 6 0 1.220311 2.160694 0.842467 13 1 0 1.835307 1.296617 1.011985 14 6 0 1.190963 3.122471 1.741922 15 1 0 0.592757 4.006027 1.612191 16 1 0 1.762804 3.066247 2.648736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073499 0.000000 3 H 1.071461 1.817105 0.000000 4 C 1.315492 2.083572 2.101962 0.000000 5 H 2.058859 2.382818 3.037442 1.076585 0.000000 6 C 2.540675 3.507178 2.839391 1.516143 2.188564 7 H 3.276173 4.144282 3.675878 2.127154 2.437692 8 H 3.151624 4.044398 3.476241 2.117795 2.550545 9 C 3.035417 4.106740 2.752445 2.605066 3.544349 10 H 4.062482 5.134559 3.783158 3.493759 4.326068 11 H 2.824910 3.858862 2.264316 2.796409 3.833835 12 C 3.433315 4.395957 3.058077 3.227377 4.116875 13 H 2.944950 3.759222 2.571936 3.037571 3.899728 14 C 4.736819 5.676038 4.352574 4.442780 5.243098 15 H 5.442422 6.443354 5.071692 4.998217 5.771958 16 H 5.314069 6.151038 4.923049 5.132340 5.879334 6 7 8 9 10 6 C 0.000000 7 H 1.085817 0.000000 8 H 1.087559 1.743549 0.000000 9 C 1.547709 2.151728 2.158144 0.000000 10 H 2.151937 2.526774 2.374599 1.084339 0.000000 11 H 2.168420 3.046034 2.558196 1.085633 1.745297 12 C 2.532018 2.680987 3.443425 1.506743 2.126512 13 H 2.872235 3.066886 3.895593 2.203587 3.068874 14 C 3.555647 3.422266 4.371843 2.497587 2.606277 15 H 3.848114 3.664859 4.458394 2.755077 2.413105 16 H 4.434116 4.208185 5.330915 3.480202 3.678006 11 12 13 14 15 11 H 0.000000 12 C 2.142163 0.000000 13 H 2.562402 1.074050 0.000000 14 C 3.202145 1.317155 2.069234 0.000000 15 H 3.503608 2.095604 3.040572 1.074872 0.000000 16 H 4.113079 2.092113 2.411597 1.073534 1.823903 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.060163 -0.981402 0.210573 2 1 0 -2.933261 -1.562250 -0.019024 3 1 0 -1.426282 -1.375930 0.979059 4 6 0 -1.803672 0.140387 -0.426859 5 1 0 -2.492315 0.467287 -1.187084 6 6 0 -0.636677 1.082021 -0.202948 7 1 0 -0.221236 1.352846 -1.168899 8 1 0 -1.028843 1.996596 0.235850 9 6 0 0.512667 0.556179 0.690305 10 1 0 1.153116 1.391417 0.951066 11 1 0 0.104303 0.165820 1.617373 12 6 0 1.331980 -0.498281 -0.007632 13 1 0 0.812773 -1.396261 -0.286275 14 6 0 2.608278 -0.367907 -0.305900 15 1 0 3.166232 0.514300 -0.049486 16 1 0 3.151041 -1.139804 -0.817817 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3999461 1.9487681 1.7351083 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0866618141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689522679 A.U. after 11 cycles Convg = 0.4690D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000493569 -0.001233024 0.000372124 2 1 -0.000032344 0.000012825 -0.000075997 3 1 -0.001060968 0.000185644 0.000546112 4 6 -0.000375481 0.001201047 0.000574947 5 1 0.000022649 0.000377270 -0.000256951 6 6 0.000055277 -0.000154588 -0.000084771 7 1 -0.000305385 0.000285538 -0.000280269 8 1 0.000132035 0.000195971 -0.000446639 9 6 -0.000132319 -0.000938468 -0.001933811 10 1 0.000016336 0.000125704 0.000058988 11 1 0.000226523 0.000002060 -0.000211172 12 6 0.000690759 0.001180344 0.002670297 13 1 0.000377408 -0.000527831 -0.000461379 14 6 -0.000111665 -0.000582553 -0.000238657 15 1 -0.000025834 -0.000070238 -0.000154116 16 1 0.000029441 -0.000059699 -0.000078706 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670297 RMS 0.000659393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002067856 RMS 0.000422097 Search for a local minimum. Step number 17 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.73D-04 DEPred=-1.67D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 3.68D-01 DXNew= 4.7748D+00 1.1046D+00 Trust test= 1.03D+00 RLast= 3.68D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00063 0.00163 0.00537 0.01206 0.01631 Eigenvalues --- 0.01774 0.02143 0.02663 0.02851 0.03089 Eigenvalues --- 0.03631 0.05143 0.05324 0.05610 0.08427 Eigenvalues --- 0.09319 0.09893 0.11045 0.12751 0.14175 Eigenvalues --- 0.16005 0.16021 0.16120 0.17155 0.18673 Eigenvalues --- 0.21476 0.22102 0.27898 0.28650 0.30540 Eigenvalues --- 0.33833 0.36620 0.37202 0.37232 0.37235 Eigenvalues --- 0.37269 0.37301 0.37365 0.37609 0.38337 Eigenvalues --- 0.58684 0.66157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.36046104D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27877 0.77616 -0.47545 -0.23648 -0.34300 Iteration 1 RMS(Cart)= 0.08930508 RMS(Int)= 0.01825916 Iteration 2 RMS(Cart)= 0.03124148 RMS(Int)= 0.00905588 Iteration 3 RMS(Cart)= 0.00093390 RMS(Int)= 0.00903214 Iteration 4 RMS(Cart)= 0.00002501 RMS(Int)= 0.00903213 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00903213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02862 -0.00001 0.00013 0.00003 0.00016 2.02877 R2 2.02477 0.00064 0.00210 0.00140 0.00820 2.03297 R3 2.48592 0.00134 0.00110 0.00147 0.00820 2.49412 R4 4.86025 -0.00023 0.20662 0.01806 0.22008 5.08033 R5 2.03445 0.00022 -0.00058 0.00035 -0.00022 2.03423 R6 2.86509 -0.00075 0.00147 -0.00051 0.00273 2.86782 R7 2.05190 -0.00004 -0.00004 -0.00052 -0.00057 2.05133 R8 2.05519 0.00034 0.00001 0.00038 0.00039 2.05558 R9 2.92475 -0.00045 -0.00129 -0.00245 -0.00713 2.91762 R10 2.04910 0.00009 -0.00018 0.00021 0.00002 2.04913 R11 2.05155 -0.00013 0.00203 -0.00180 0.00022 2.05177 R12 2.84733 0.00207 -0.00313 0.00623 0.00483 2.85217 R13 2.02966 0.00026 0.00088 0.00117 0.00187 2.03153 R14 2.48906 -0.00084 0.00238 -0.00345 -0.00106 2.48800 R15 2.03121 -0.00002 -0.00015 -0.00013 -0.00028 2.03094 R16 2.02869 -0.00005 0.00029 -0.00033 -0.00004 2.02864 A1 2.02120 0.00006 0.00419 -0.00273 0.00159 2.02279 A2 2.11338 -0.00002 0.00400 -0.00322 0.00094 2.11432 A3 2.14860 -0.00004 -0.00811 0.00596 -0.00253 2.14608 A4 1.73664 -0.00030 -0.14828 -0.02800 -0.18222 1.55442 A5 2.06733 0.00026 0.00552 -0.00234 0.00475 2.07208 A6 2.22451 0.00027 -0.01163 0.00400 -0.01086 2.21365 A7 1.99112 -0.00053 0.00608 -0.00184 0.00602 1.99713 A8 1.89444 0.00049 0.00244 0.00278 0.00828 1.90272 A9 1.88002 0.00011 0.00350 0.00081 0.01432 1.89434 A10 2.03289 -0.00093 -0.01121 -0.00594 -0.03822 1.99466 A11 1.86204 -0.00034 0.00048 -0.00267 -0.00485 1.85719 A12 1.89025 0.00018 0.00036 0.00213 0.00914 1.89938 A13 1.89719 0.00052 0.00530 0.00301 0.01343 1.91063 A14 1.89199 -0.00030 0.00444 0.00394 0.01452 1.90651 A15 1.91312 -0.00019 -0.00179 -0.00042 -0.00650 1.90663 A16 1.95437 0.00057 -0.00303 -0.00314 -0.00941 1.94496 A17 1.86897 0.00016 -0.00240 0.00074 -0.00212 1.86685 A18 1.90634 -0.00019 0.00075 0.00106 0.00616 1.91250 A19 1.92672 -0.00008 0.00214 -0.00188 -0.00207 1.92465 A20 2.02909 -0.00037 -0.00497 -0.00175 -0.03042 1.99866 A21 2.16823 0.00013 0.00460 -0.00075 0.01598 2.18421 A22 2.08567 0.00024 0.00038 0.00250 0.01443 2.10010 A23 1.86147 -0.00031 -0.05480 -0.00506 -0.09614 1.76533 A24 2.12964 -0.00017 0.00160 -0.00152 0.00007 2.12971 A25 2.12553 0.00000 -0.00018 -0.00105 -0.00124 2.12429 A26 2.02801 0.00017 -0.00140 0.00257 0.00117 2.02918 D1 2.20579 -0.00032 -0.06662 0.00714 -0.03852 2.16727 D2 -0.93355 -0.00049 -0.07318 0.00471 -0.04241 -0.97596 D3 0.00192 -0.00011 0.00729 -0.00486 0.00871 0.01063 D4 3.11905 -0.00032 0.00535 -0.01463 0.00439 3.12344 D5 3.14114 0.00006 0.01417 -0.00230 0.01280 -3.12924 D6 -0.02491 -0.00015 0.01224 -0.01207 0.00848 -0.01643 D7 1.69482 0.00037 0.27951 0.03970 0.31286 2.00768 D8 2.34271 0.00014 0.08796 0.01924 0.10012 2.44284 D9 -1.93059 0.00004 0.09161 0.01795 0.10635 -1.82424 D10 0.20489 0.00017 0.09359 0.01843 0.10854 0.31344 D11 -0.82244 -0.00006 0.08615 0.00982 0.09596 -0.72648 D12 1.18745 -0.00015 0.08979 0.00853 0.10218 1.28963 D13 -2.96025 -0.00002 0.09177 0.00901 0.10438 -2.85587 D14 -2.91579 0.00004 -0.00150 -0.00785 -0.01236 -2.92815 D15 -0.88131 -0.00004 -0.00289 -0.00497 -0.01031 -0.89162 D16 1.26316 0.00011 -0.00351 -0.00982 -0.02378 1.23938 D17 1.22739 -0.00009 0.00297 -0.00901 -0.00358 1.22381 D18 -3.02131 -0.00017 0.00158 -0.00613 -0.00153 -3.02284 D19 -0.87684 -0.00001 0.00097 -0.01098 -0.01500 -0.89184 D20 -0.78932 -0.00005 -0.00058 -0.00858 -0.01005 -0.79937 D21 1.24517 -0.00013 -0.00198 -0.00570 -0.00801 1.23716 D22 -2.89355 0.00002 -0.00259 -0.01055 -0.02147 -2.91502 D23 -1.08239 -0.00034 0.14703 0.03669 0.19320 -0.88919 D24 2.03715 -0.00025 0.14426 0.03650 0.19285 2.23000 D25 3.10492 -0.00021 0.14291 0.03306 0.17691 -3.00135 D26 -0.05872 -0.00012 0.14014 0.03286 0.17657 0.11784 D27 1.05435 -0.00024 0.14414 0.03262 0.17701 1.23137 D28 -2.10929 -0.00015 0.14137 0.03242 0.17667 -1.93262 D29 -0.24467 -0.00074 -0.20736 -0.04415 -0.22659 -0.47126 D30 2.91787 -0.00082 -0.20478 -0.04392 -0.22632 2.69155 D31 0.01904 -0.00006 -0.00366 0.00057 -0.00425 0.01479 D32 -3.12518 -0.00002 -0.00495 0.00259 -0.00353 -3.12871 D33 3.13791 0.00003 -0.00661 0.00032 -0.00513 3.13277 D34 -0.00631 0.00007 -0.00790 0.00233 -0.00441 -0.01072 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 0.407286 0.001800 NO RMS Displacement 0.110768 0.001200 NO Predicted change in Energy=-6.579186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808857 -0.291562 -1.433839 2 1 0 2.372654 -1.173441 -1.672583 3 1 0 0.985792 -0.429541 -0.754960 4 6 0 2.122008 0.880367 -1.953914 5 1 0 2.953165 0.938375 -2.635525 6 6 0 1.405168 2.198202 -1.724735 7 1 0 2.141830 2.989983 -1.631154 8 1 0 0.815871 2.429725 -2.609249 9 6 0 0.492939 2.216648 -0.479247 10 1 0 -0.136136 3.099328 -0.510232 11 1 0 -0.167865 1.355585 -0.506933 12 6 0 1.300321 2.215512 0.795948 13 1 0 2.050833 1.447571 0.848039 14 6 0 1.158485 3.074523 1.783570 15 1 0 0.422856 3.857566 1.756570 16 1 0 1.772281 3.029507 2.663145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073581 0.000000 3 H 1.075802 1.821759 0.000000 4 C 1.319833 2.088085 2.108160 0.000000 5 H 2.065487 2.392492 3.046026 1.076467 0.000000 6 C 2.538998 3.508095 2.832204 1.517587 2.193854 7 H 3.304291 4.170023 3.714470 2.134255 2.424071 8 H 3.126182 4.035310 3.412135 2.129781 2.606308 9 C 2.988980 4.055870 2.705779 2.571800 3.512297 10 H 4.016738 5.089366 3.711002 3.479543 4.327859 11 H 2.734900 3.769476 2.139888 2.750110 3.800762 12 C 3.393520 4.327649 3.082296 3.165363 4.017210 13 H 2.879254 3.650590 2.688395 2.859673 3.634378 14 C 4.701620 5.609313 4.330407 4.439762 5.226127 15 H 5.414331 6.393109 5.000397 5.051587 5.849329 16 H 5.274099 6.068258 4.926157 5.104738 5.817493 6 7 8 9 10 6 C 0.000000 7 H 1.085516 0.000000 8 H 1.087768 1.740324 0.000000 9 C 1.543938 2.154943 2.164854 0.000000 10 H 2.159320 2.541172 2.400115 1.084352 0.000000 11 H 2.160435 3.044638 2.557585 1.085752 1.744035 12 C 2.522922 2.683052 3.446149 1.509301 2.133225 13 H 2.756719 2.921253 3.800342 2.186368 3.058764 14 C 3.624499 3.554498 4.453089 2.509829 2.634043 15 H 3.979688 3.896698 4.610159 2.774240 2.454749 16 H 4.480997 4.310353 5.391901 3.488852 3.703681 11 12 13 14 15 11 H 0.000000 12 C 2.143022 0.000000 13 H 2.601352 1.075042 0.000000 14 C 3.156003 1.316592 2.078095 0.000000 15 H 3.425246 2.095014 3.046936 1.074726 0.000000 16 H 4.076221 2.090875 2.423783 1.073511 1.824420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.011902 -1.001982 0.268554 2 1 0 -2.838332 -1.647803 0.039413 3 1 0 -1.394592 -1.304455 1.096073 4 6 0 -1.785898 0.092552 -0.433499 5 1 0 -2.454481 0.336322 -1.241183 6 6 0 -0.676286 1.103534 -0.210451 7 1 0 -0.287047 1.419708 -1.173193 8 1 0 -1.103769 1.989356 0.254110 9 6 0 0.492924 0.582944 0.653074 10 1 0 1.123735 1.416819 0.940391 11 1 0 0.097993 0.154171 1.569065 12 6 0 1.315440 -0.440475 -0.091285 13 1 0 0.743842 -1.237289 -0.531828 14 6 0 2.622598 -0.397572 -0.242647 15 1 0 3.219566 0.390388 0.178997 16 1 0 3.151832 -1.151227 -0.794319 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3416713 1.9707651 1.7484666 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4965110646 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689239560 A.U. after 12 cycles Convg = 0.8438D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179453 0.002610618 -0.000493824 2 1 -0.000229851 0.000164229 -0.000375181 3 1 0.002414494 0.000224637 -0.001343452 4 6 -0.000819124 -0.002386019 -0.000249181 5 1 0.000267328 -0.000379311 0.000106245 6 6 0.000063063 -0.001478110 0.000840722 7 1 0.000185808 -0.000308760 0.000387614 8 1 -0.000187807 -0.000878647 -0.000010175 9 6 -0.002566689 0.002641586 0.000033227 10 1 0.000019721 0.000287164 -0.000014616 11 1 0.000007853 0.000772730 0.000348104 12 6 0.001218639 -0.001077640 -0.000313855 13 1 0.000076781 0.000332226 0.002224645 14 6 -0.000208136 -0.000552729 -0.000950090 15 1 -0.000028612 0.000092670 -0.000129800 16 1 -0.000034016 -0.000064643 -0.000060382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002641586 RMS 0.001011376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003628455 RMS 0.000835598 Search for a local minimum. Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 17 18 DE= 2.83D-04 DEPred=-6.58D-05 R=-4.30D+00 Trust test=-4.30D+00 RLast= 7.51D-01 DXMaxT set to 1.42D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00154 0.00170 0.00615 0.01238 0.01637 Eigenvalues --- 0.01883 0.02158 0.02664 0.02903 0.03039 Eigenvalues --- 0.03856 0.04992 0.05272 0.05453 0.09202 Eigenvalues --- 0.09254 0.09919 0.10899 0.12491 0.13236 Eigenvalues --- 0.16006 0.16025 0.16115 0.17145 0.18831 Eigenvalues --- 0.21332 0.22299 0.27627 0.28466 0.30637 Eigenvalues --- 0.33721 0.36768 0.37203 0.37232 0.37233 Eigenvalues --- 0.37268 0.37308 0.37369 0.37566 0.38502 Eigenvalues --- 0.59467 0.65866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.51069845D-04. EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.689349557963 Crem= 0.707D-02 DidBck=T Rises=T En-DIIS coefs: 0.49238 0.00848 0.00707 0.33124 0.16082 Point # 5 is marked for removal RFO step: Lambda=-8.13452031D-04 EMin= 1.54277804D-03 Iteration 1 RMS(Cart)= 0.11063386 RMS(Int)= 0.03609097 Iteration 2 RMS(Cart)= 0.04833673 RMS(Int)= 0.00337205 Iteration 3 RMS(Cart)= 0.00362038 RMS(Int)= 0.00258234 Iteration 4 RMS(Cart)= 0.00001086 RMS(Int)= 0.00258234 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00258234 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02877 -0.00017 -0.00016 -0.00039 -0.00056 2.02822 R2 2.03297 -0.00159 -0.00458 -0.00706 -0.00909 2.02388 R3 2.49412 -0.00363 -0.00280 -0.00722 -0.00813 2.48599 R4 5.08033 0.00080 -0.10649 -0.14190 -0.24946 4.83087 R5 2.03423 0.00012 0.00035 0.00066 0.00101 2.03524 R6 2.86782 0.00020 -0.00321 -0.00222 -0.00575 2.86207 R7 2.05133 -0.00007 -0.00033 0.00044 0.00011 2.05144 R8 2.05558 -0.00008 0.00066 0.00032 0.00099 2.05657 R9 2.91762 0.00052 0.00129 0.00572 0.00485 2.92247 R10 2.04913 0.00022 -0.00014 0.00051 0.00036 2.04949 R11 2.05177 -0.00063 -0.00144 -0.00045 -0.00189 2.04988 R12 2.85217 0.00033 0.00281 0.00033 0.00392 2.85608 R13 2.03153 0.00036 -0.00157 -0.00023 -0.00162 2.02991 R14 2.48800 -0.00117 0.00032 -0.00065 -0.00033 2.48766 R15 2.03094 0.00009 0.00003 0.00029 0.00032 2.03126 R16 2.02864 -0.00007 -0.00015 -0.00008 -0.00023 2.02841 A1 2.02279 0.00033 -0.00090 0.00111 -0.00015 2.02264 A2 2.11432 -0.00003 -0.00141 0.00046 -0.00129 2.11303 A3 2.14608 -0.00030 0.00229 -0.00157 0.00143 2.14751 A4 1.55442 0.00180 0.12404 0.10894 0.23115 1.78557 A5 2.07208 -0.00040 -0.00262 -0.00341 -0.00497 2.06711 A6 2.21365 -0.00004 0.00618 0.00857 0.01259 2.22624 A7 1.99713 0.00045 -0.00363 -0.00522 -0.00772 1.98941 A8 1.90272 -0.00116 -0.00222 -0.00701 -0.00709 1.89563 A9 1.89434 -0.00070 -0.00728 -0.01270 -0.01717 1.87717 A10 1.99466 0.00238 0.01788 0.03311 0.04303 2.03769 A11 1.85719 0.00069 0.00135 0.00286 0.00305 1.86025 A12 1.89938 -0.00047 -0.00426 -0.00679 -0.00897 1.89042 A13 1.91063 -0.00083 -0.00655 -0.01135 -0.01550 1.89512 A14 1.90651 0.00064 -0.00894 -0.01113 -0.01789 1.88862 A15 1.90663 0.00004 0.00562 0.00497 0.00833 1.91495 A16 1.94496 -0.00073 0.00562 0.01063 0.01641 1.96137 A17 1.86685 -0.00019 0.00222 0.00066 0.00291 1.86977 A18 1.91250 0.00056 -0.00656 -0.00557 -0.01193 1.90057 A19 1.92465 -0.00029 0.00166 -0.00009 0.00119 1.92585 A20 1.99866 0.00124 0.02231 0.02540 0.04306 2.04173 A21 2.18421 -0.00129 -0.01409 -0.01367 -0.02538 2.15883 A22 2.10010 0.00006 -0.00823 -0.01158 -0.01756 2.08254 A23 1.76533 0.00038 0.05175 0.06434 0.10764 1.87296 A24 2.12971 -0.00009 -0.00136 -0.00035 -0.00171 2.12800 A25 2.12429 -0.00001 0.00055 0.00074 0.00129 2.12558 A26 2.02918 0.00010 0.00080 -0.00039 0.00042 2.02960 D1 2.16727 0.00028 0.02214 0.02254 0.04984 2.21711 D2 -0.97596 0.00012 0.02400 0.01630 0.04671 -0.92925 D3 0.01063 -0.00039 -0.00493 -0.01127 -0.01446 -0.00383 D4 3.12344 -0.00003 -0.00776 -0.01424 -0.01883 3.10461 D5 -3.12924 -0.00023 -0.00689 -0.00472 -0.01117 -3.14041 D6 -0.01643 0.00013 -0.00972 -0.00769 -0.01554 -0.03197 D7 2.00768 -0.00183 -0.25391 -0.17396 -0.42422 1.58346 D8 2.44284 -0.00032 -0.04421 -0.05060 -0.09628 2.34655 D9 -1.82424 -0.00051 -0.04766 -0.05786 -0.10549 -1.92973 D10 0.31344 -0.00048 -0.04947 -0.05937 -0.10934 0.20409 D11 -0.72648 0.00001 -0.04694 -0.05345 -0.10047 -0.82695 D12 1.28963 -0.00018 -0.05039 -0.06070 -0.10967 1.17996 D13 -2.85587 -0.00015 -0.05220 -0.06222 -0.11353 -2.96941 D14 -2.92815 -0.00029 0.00210 -0.00603 -0.00376 -2.93191 D15 -0.89162 -0.00013 0.00283 -0.00873 -0.00576 -0.89738 D16 1.23938 -0.00095 0.01268 0.00154 0.01274 1.25212 D17 1.22381 -0.00007 -0.00420 -0.01460 -0.01770 1.20612 D18 -3.02284 0.00009 -0.00347 -0.01730 -0.01969 -3.04253 D19 -0.89184 -0.00073 0.00638 -0.00703 -0.00120 -0.89304 D20 -0.79937 -0.00017 0.00005 -0.00797 -0.00810 -0.80747 D21 1.23716 -0.00001 0.00078 -0.01067 -0.01010 1.22707 D22 -2.91502 -0.00083 0.01063 -0.00039 0.00840 -2.90662 D23 -0.88919 0.00108 -0.18961 -0.09313 -0.27902 -1.16821 D24 2.23000 0.00105 -0.18934 -0.08576 -0.27083 1.95917 D25 -3.00135 0.00037 -0.17764 -0.08233 -0.25909 3.02275 D26 0.11784 0.00034 -0.17737 -0.07495 -0.25090 -0.13306 D27 1.23137 0.00045 -0.17738 -0.07973 -0.25620 0.97517 D28 -1.93262 0.00042 -0.17710 -0.07236 -0.24801 -2.18064 D29 -0.47126 0.00189 0.21458 0.10902 0.33190 -0.13936 D30 2.69155 0.00194 0.21442 0.10209 0.32424 3.01579 D31 0.01479 -0.00007 0.00603 -0.00424 0.00169 0.01648 D32 -3.12871 -0.00002 0.00561 -0.00268 0.00282 -3.12589 D33 3.13277 -0.00009 0.00669 0.00397 0.01077 -3.13964 D34 -0.01072 -0.00004 0.00627 0.00553 0.01190 0.00118 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.577488 0.001800 NO RMS Displacement 0.148785 0.001200 NO Predicted change in Energy=-2.315451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.894813 -0.291510 -1.469516 2 1 0 2.457245 -1.147975 -1.789020 3 1 0 1.148208 -0.474035 -0.723670 4 6 0 2.122087 0.899161 -1.980658 5 1 0 2.891099 0.998113 -2.728160 6 6 0 1.392591 2.190336 -1.673185 7 1 0 2.126599 2.976877 -1.528059 8 1 0 0.817823 2.461025 -2.556782 9 6 0 0.443641 2.179936 -0.452097 10 1 0 -0.158156 3.081674 -0.482851 11 1 0 -0.237332 1.338716 -0.524937 12 6 0 1.193797 2.136643 0.859253 13 1 0 1.745240 1.240634 1.075935 14 6 0 1.214651 3.130902 1.721787 15 1 0 0.676959 4.045327 1.548252 16 1 0 1.769794 3.072526 2.638613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073287 0.000000 3 H 1.070990 1.817345 0.000000 4 C 1.315529 2.083224 2.100982 0.000000 5 H 2.059101 2.382416 3.036917 1.077000 0.000000 6 C 2.540329 3.505885 2.839045 1.514542 2.186297 7 H 3.277118 4.146304 3.676015 2.126445 2.437254 8 H 3.149366 4.037579 3.476210 2.114815 2.543217 9 C 3.041231 4.113023 2.759299 2.606543 3.545027 10 H 4.070204 5.141627 3.795741 3.493751 4.322105 11 H 2.845331 3.878439 2.290259 2.806989 3.841520 12 C 3.436643 4.404358 3.053419 3.233911 4.128755 13 H 2.974753 3.797417 2.556387 3.098609 3.980320 14 C 4.728630 5.672618 4.356632 4.417262 5.211650 15 H 5.422015 6.424733 5.080191 4.943679 5.698739 16 H 5.311223 6.155416 4.926399 5.117156 5.861976 6 7 8 9 10 6 C 0.000000 7 H 1.085576 0.000000 8 H 1.088289 1.742776 0.000000 9 C 1.546503 2.150618 2.156090 0.000000 10 H 2.148533 2.514666 2.374643 1.084544 0.000000 11 H 2.168036 3.045980 2.549769 1.084749 1.745262 12 C 2.540797 2.697290 3.451938 1.511373 2.126524 13 H 2.929839 3.152897 3.942853 2.216152 3.072809 14 C 3.527345 3.378886 4.348834 2.494908 2.597585 15 H 3.785602 3.564651 4.402404 2.745090 2.398213 16 H 4.417255 4.183015 5.317171 3.479639 3.668870 11 12 13 14 15 11 H 0.000000 12 C 2.144947 0.000000 13 H 2.550098 1.074185 0.000000 14 C 3.219930 1.316415 2.066824 0.000000 15 H 3.529842 2.094019 3.038192 1.074895 0.000000 16 H 4.128280 2.091355 2.407985 1.073387 1.824696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.066766 -0.975652 0.191606 2 1 0 -2.948223 -1.541552 -0.042350 3 1 0 -1.440570 -1.381703 0.959735 4 6 0 -1.795117 0.148207 -0.435900 5 1 0 -2.477573 0.488968 -1.196206 6 6 0 -0.626013 1.080501 -0.195352 7 1 0 -0.200757 1.357654 -1.154945 8 1 0 -1.020108 1.994218 0.245311 9 6 0 0.513224 0.550152 0.706057 10 1 0 1.160548 1.382683 0.959237 11 1 0 0.099388 0.173151 1.635191 12 6 0 1.335388 -0.519524 0.024817 13 1 0 0.845590 -1.452908 -0.181981 14 6 0 2.591871 -0.357707 -0.332973 15 1 0 3.122985 0.557745 -0.145184 16 1 0 3.143195 -1.134118 -0.828340 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3402944 1.9553494 1.7425310 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0738185374 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689362424 A.U. after 13 cycles Convg = 0.2627D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293847 -0.000742176 -0.000155407 2 1 0.000323701 -0.000061620 0.000331698 3 1 -0.001339202 0.000015985 0.000819833 4 6 -0.000150309 0.000485491 -0.000005207 5 1 -0.000112335 0.000269216 -0.000036202 6 6 0.000207683 0.000478671 -0.000410772 7 1 -0.000132477 0.000298968 -0.000020423 8 1 0.000236230 0.000145197 -0.000123051 9 6 0.000880340 -0.001178468 0.000312057 10 1 0.000014827 -0.000075898 -0.000032891 11 1 -0.000070695 -0.000436629 -0.000309784 12 6 -0.000689610 0.001048856 0.000612591 13 1 0.000355504 -0.000486447 -0.001622849 14 6 0.000155985 0.000169386 0.000438098 15 1 0.000042893 -0.000005920 0.000100205 16 1 -0.000016382 0.000075389 0.000102102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622849 RMS 0.000502318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001081461 RMS 0.000374960 Search for a local minimum. Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= -1.23D-04 DEPred=-2.32D-04 R= 5.31D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.3874D+00 3.0178D+00 Trust test= 5.31D-01 RLast= 1.01D+00 DXMaxT set to 2.39D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00145 0.00186 0.00574 0.01241 0.01682 Eigenvalues --- 0.01830 0.02258 0.02683 0.02751 0.03040 Eigenvalues --- 0.03555 0.05177 0.05315 0.05641 0.09126 Eigenvalues --- 0.09484 0.10162 0.11113 0.12677 0.14456 Eigenvalues --- 0.15990 0.16020 0.16153 0.17243 0.18596 Eigenvalues --- 0.21963 0.22548 0.27692 0.29230 0.29853 Eigenvalues --- 0.34025 0.36683 0.37207 0.37230 0.37232 Eigenvalues --- 0.37271 0.37349 0.37369 0.37563 0.38458 Eigenvalues --- 0.60112 0.66080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.43307260D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.73233 0.27685 0.28132 -0.05137 -0.23913 Iteration 1 RMS(Cart)= 0.05767778 RMS(Int)= 0.00318843 Iteration 2 RMS(Cart)= 0.00526803 RMS(Int)= 0.00109461 Iteration 3 RMS(Cart)= 0.00001735 RMS(Int)= 0.00109457 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109457 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02822 0.00012 0.00020 0.00008 0.00028 2.02850 R2 2.02388 0.00078 0.00297 0.00002 0.00207 2.02594 R3 2.48599 0.00108 0.00153 0.00027 0.00095 2.48694 R4 4.83087 -0.00063 0.06652 -0.01654 0.05051 4.88138 R5 2.03524 -0.00003 -0.00033 0.00001 -0.00032 2.03492 R6 2.86207 -0.00013 0.00217 -0.00010 0.00201 2.86408 R7 2.05144 0.00012 0.00031 -0.00007 0.00024 2.05168 R8 2.05657 0.00001 -0.00070 0.00015 -0.00056 2.05601 R9 2.92247 0.00008 0.00006 -0.00046 0.00035 2.92282 R10 2.04949 -0.00007 -0.00001 -0.00004 -0.00005 2.04944 R11 2.04988 0.00040 0.00113 -0.00007 0.00107 2.05095 R12 2.85608 0.00009 -0.00253 0.00116 -0.00160 2.85448 R13 2.02991 0.00006 0.00115 -0.00008 0.00107 2.03099 R14 2.48766 0.00060 0.00005 -0.00010 -0.00005 2.48761 R15 2.03126 -0.00004 -0.00003 -0.00009 -0.00012 2.03113 R16 2.02841 0.00007 0.00014 0.00001 0.00015 2.02856 A1 2.02264 -0.00011 0.00070 -0.00028 0.00054 2.02318 A2 2.11303 0.00005 0.00119 -0.00038 0.00092 2.11395 A3 2.14751 0.00006 -0.00189 0.00067 -0.00145 2.14606 A4 1.78557 -0.00087 -0.07926 0.00192 -0.07660 1.70897 A5 2.06711 0.00021 0.00206 -0.00027 0.00149 2.06860 A6 2.22624 0.00015 -0.00399 0.00052 -0.00286 2.22338 A7 1.98941 -0.00036 0.00206 -0.00029 0.00145 1.99086 A8 1.89563 0.00061 0.00180 0.00070 0.00180 1.89743 A9 1.87717 -0.00004 0.00415 -0.00054 0.00242 1.87959 A10 2.03769 -0.00078 -0.01163 -0.00046 -0.00906 2.02863 A11 1.86025 -0.00023 -0.00062 -0.00013 -0.00034 1.85991 A12 1.89042 -0.00008 0.00238 -0.00040 0.00114 1.89156 A13 1.89512 0.00055 0.00466 0.00085 0.00465 1.89978 A14 1.88862 -0.00021 0.00549 0.00066 0.00522 1.89385 A15 1.91495 -0.00015 -0.00409 -0.00038 -0.00370 1.91125 A16 1.96137 0.00019 -0.00427 -0.00054 -0.00456 1.95681 A17 1.86977 0.00009 -0.00132 0.00063 -0.00066 1.86910 A18 1.90057 -0.00019 0.00491 0.00003 0.00463 1.90521 A19 1.92585 0.00026 -0.00044 -0.00031 -0.00058 1.92526 A20 2.04173 -0.00093 -0.01623 -0.00040 -0.01412 2.02761 A21 2.15883 0.00092 0.01047 -0.00018 0.00900 2.16783 A22 2.08254 0.00002 0.00575 0.00056 0.00508 2.08762 A23 1.87296 0.00054 -0.03210 0.00354 -0.02443 1.84853 A24 2.12800 0.00007 0.00102 -0.00022 0.00080 2.12880 A25 2.12558 0.00007 -0.00030 -0.00006 -0.00037 2.12522 A26 2.02960 -0.00013 -0.00072 0.00029 -0.00043 2.02917 D1 2.21711 -0.00029 -0.01846 -0.00066 -0.02140 2.19571 D2 -0.92925 -0.00013 -0.01573 0.00128 -0.01727 -0.94652 D3 -0.00383 0.00029 0.00466 0.00212 0.00605 0.00223 D4 3.10461 0.00021 0.01012 0.00067 0.00935 3.11396 D5 -3.14041 0.00012 0.00180 0.00008 0.00172 -3.13870 D6 -0.03197 0.00004 0.00725 -0.00138 0.00501 -0.02696 D7 1.58346 0.00085 0.16569 -0.00231 0.16275 1.74621 D8 2.34655 0.00011 0.02474 -0.00213 0.02331 2.36987 D9 -1.92973 0.00013 0.02716 -0.00221 0.02510 -1.90463 D10 0.20409 0.00029 0.02842 -0.00184 0.02687 0.23096 D11 -0.82695 0.00005 0.03000 -0.00353 0.02649 -0.80046 D12 1.17996 0.00006 0.03242 -0.00360 0.02828 1.20823 D13 -2.96941 0.00022 0.03368 -0.00324 0.03004 -2.93936 D14 -2.93191 0.00020 0.00311 -0.00244 0.00078 -2.93113 D15 -0.89738 0.00011 0.00236 -0.00153 0.00090 -0.89648 D16 1.25212 0.00046 -0.00398 -0.00258 -0.00565 1.24647 D17 1.20612 0.00001 0.00706 -0.00272 0.00395 1.21007 D18 -3.04253 -0.00008 0.00632 -0.00181 0.00407 -3.03846 D19 -0.89304 0.00027 -0.00002 -0.00286 -0.00248 -0.89552 D20 -0.80747 0.00004 0.00400 -0.00280 0.00128 -0.80618 D21 1.22707 -0.00006 0.00325 -0.00189 0.00141 1.22847 D22 -2.90662 0.00030 -0.00309 -0.00294 -0.00515 -2.91177 D23 -1.16821 -0.00034 0.12165 0.00095 0.12112 -1.04708 D24 1.95917 -0.00035 0.12075 -0.00107 0.11797 2.07714 D25 3.02275 -0.00006 0.11423 0.00045 0.11436 3.13711 D26 -0.13306 -0.00007 0.11333 -0.00157 0.11121 -0.02185 D27 0.97517 -0.00021 0.11315 -0.00015 0.11274 1.08791 D28 -2.18064 -0.00022 0.11226 -0.00217 0.10959 -2.07105 D29 -0.13936 -0.00085 -0.14095 -0.00039 -0.14466 -0.28402 D30 3.01579 -0.00085 -0.14017 0.00154 -0.14170 2.87409 D31 0.01648 0.00002 -0.00286 -0.00020 -0.00298 0.01350 D32 -3.12589 -0.00002 -0.00424 0.00207 -0.00211 -3.12799 D33 -3.13964 0.00000 -0.00404 -0.00227 -0.00638 3.13716 D34 0.00118 -0.00004 -0.00542 -0.00001 -0.00550 -0.00433 Item Value Threshold Converged? Maximum Force 0.001081 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.241723 0.001800 NO RMS Displacement 0.058599 0.001200 NO Predicted change in Energy=-1.324245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.866873 -0.295588 -1.457825 2 1 0 2.426892 -1.162541 -1.752839 3 1 0 1.103351 -0.458587 -0.723095 4 6 0 2.118011 0.886287 -1.979395 5 1 0 2.900327 0.968053 -2.714830 6 6 0 1.399374 2.189786 -1.693901 7 1 0 2.138625 2.975149 -1.569543 8 1 0 0.818602 2.447491 -2.577091 9 6 0 0.465273 2.199705 -0.461179 10 1 0 -0.138873 3.099756 -0.494238 11 1 0 -0.215626 1.356309 -0.515640 12 6 0 1.236652 2.167786 0.837143 13 1 0 1.873154 1.315304 0.989564 14 6 0 1.183779 3.112069 1.752790 15 1 0 0.563663 3.982389 1.637639 16 1 0 1.758982 3.054980 2.657341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.072083 1.818704 0.000000 4 C 1.316030 2.084330 2.101549 0.000000 5 H 2.060310 2.385161 3.038327 1.076833 0.000000 6 C 2.539955 3.506759 2.836190 1.515604 2.188101 7 H 3.283908 4.151767 3.684944 2.128790 2.433168 8 H 3.142628 4.037117 3.458855 2.117324 2.557594 9 C 3.030557 4.101345 2.746318 2.600305 3.539123 10 H 4.059542 5.131706 3.775885 3.492658 4.325728 11 H 2.820156 3.854629 2.253129 2.794523 3.833580 12 C 3.425240 4.383578 3.057769 3.217440 4.101669 13 H 2.929970 3.737260 2.583116 3.009771 3.859818 14 C 4.731469 5.666309 4.345810 4.444783 5.244327 15 H 5.438873 6.437178 5.058320 5.008471 5.787072 16 H 5.307781 6.138670 4.919588 5.131417 5.875214 6 7 8 9 10 6 C 0.000000 7 H 1.085704 0.000000 8 H 1.087995 1.742423 0.000000 9 C 1.546689 2.151718 2.159473 0.000000 10 H 2.152543 2.521667 2.383377 1.084517 0.000000 11 H 2.165919 3.045300 2.551447 1.085314 1.745267 12 C 2.536365 2.693980 3.451086 1.510525 2.129134 13 H 2.861847 3.061794 3.887795 2.206569 3.071512 14 C 3.574460 3.459533 4.395780 2.500063 2.607430 15 H 3.874403 3.712284 4.492756 2.755482 2.411949 16 H 4.450975 4.244649 5.352815 3.482864 3.679172 11 12 13 14 15 11 H 0.000000 12 C 2.144208 0.000000 13 H 2.574941 1.074752 0.000000 14 C 3.191677 1.316387 2.070294 0.000000 15 H 3.484279 2.094395 3.041070 1.074829 0.000000 16 H 4.105163 2.091186 2.412672 1.073467 1.824463 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.050311 -0.987800 0.222536 2 1 0 -2.916045 -1.580617 -0.004032 3 1 0 -1.416287 -1.362862 1.001449 4 6 0 -1.801328 0.128807 -0.427949 5 1 0 -2.488438 0.440447 -1.196277 6 6 0 -0.648256 1.086660 -0.204348 7 1 0 -0.241346 1.373266 -1.169249 8 1 0 -1.052637 1.992189 0.243117 9 6 0 0.510485 0.567341 0.678758 10 1 0 1.151856 1.404298 0.932377 11 1 0 0.110445 0.178471 1.609700 12 6 0 1.329779 -0.490481 -0.022279 13 1 0 0.802150 -1.377627 -0.321730 14 6 0 2.612825 -0.374265 -0.292767 15 1 0 3.176406 0.497648 -0.014555 16 1 0 3.154729 -1.146790 -0.804504 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3802192 1.9520265 1.7343296 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0786345951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689590112 A.U. after 12 cycles Convg = 0.5229D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129455 -0.000469455 0.000289324 2 1 -0.000007936 0.000011137 0.000026044 3 1 -0.000550991 -0.000011472 0.000290933 4 6 0.000012320 0.000583223 0.000019120 5 1 -0.000005044 0.000139562 -0.000047546 6 6 0.000068138 0.000170512 0.000078213 7 1 -0.000025221 0.000059518 -0.000098368 8 1 -0.000018471 0.000127775 -0.000059906 9 6 0.000330262 -0.000536968 -0.000382081 10 1 0.000033276 -0.000020202 0.000038883 11 1 0.000010176 -0.000143475 -0.000015073 12 6 -0.000003558 0.000006748 0.000295925 13 1 0.000023927 -0.000031643 -0.000508641 14 6 0.000065536 0.000139504 0.000021895 15 1 -0.000018338 -0.000017319 0.000021599 16 1 -0.000043531 -0.000007445 0.000029680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583223 RMS 0.000208661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000712362 RMS 0.000169497 Search for a local minimum. Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 DE= -2.28D-04 DEPred=-1.32D-04 R= 1.72D+00 SS= 1.41D+00 RLast= 4.01D-01 DXNew= 4.0151D+00 1.2045D+00 Trust test= 1.72D+00 RLast= 4.01D-01 DXMaxT set to 2.39D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00097 0.00178 0.00556 0.01248 0.01683 Eigenvalues --- 0.01825 0.02245 0.02658 0.02722 0.03062 Eigenvalues --- 0.03628 0.05187 0.05308 0.05583 0.08755 Eigenvalues --- 0.09360 0.09982 0.11269 0.12634 0.14006 Eigenvalues --- 0.15968 0.16017 0.16147 0.17151 0.18591 Eigenvalues --- 0.21335 0.22365 0.27622 0.28865 0.30025 Eigenvalues --- 0.34203 0.36764 0.37202 0.37221 0.37233 Eigenvalues --- 0.37258 0.37273 0.37382 0.37721 0.38338 Eigenvalues --- 0.59832 0.65781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-7.18715409D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92073 0.05935 0.15568 -0.11236 -0.02340 Iteration 1 RMS(Cart)= 0.01328933 RMS(Int)= 0.00046032 Iteration 2 RMS(Cart)= 0.00029297 RMS(Int)= 0.00043174 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00043174 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02850 -0.00002 0.00002 -0.00008 -0.00007 2.02843 R2 2.02594 0.00028 0.00110 -0.00002 0.00074 2.02668 R3 2.48694 0.00071 0.00112 -0.00013 0.00068 2.48761 R4 4.88138 -0.00028 0.02868 -0.00633 0.02253 4.90391 R5 2.03492 0.00004 -0.00004 0.00006 0.00002 2.03494 R6 2.86408 -0.00027 0.00041 -0.00048 -0.00009 2.86398 R7 2.05168 0.00001 -0.00007 0.00001 -0.00006 2.05162 R8 2.05601 0.00009 0.00004 0.00007 0.00011 2.05612 R9 2.92282 -0.00029 -0.00101 -0.00036 -0.00109 2.92173 R10 2.04944 -0.00004 0.00000 -0.00002 -0.00002 2.04942 R11 2.05095 0.00011 0.00002 0.00005 0.00007 2.05102 R12 2.85448 0.00010 0.00038 -0.00004 0.00028 2.85475 R13 2.03099 -0.00018 0.00019 -0.00028 -0.00009 2.03090 R14 2.48761 0.00013 -0.00014 0.00003 -0.00011 2.48750 R15 2.03113 -0.00001 -0.00003 0.00001 -0.00002 2.03112 R16 2.02856 0.00000 -0.00001 0.00000 -0.00001 2.02855 A1 2.02318 -0.00006 0.00005 0.00010 0.00021 2.02339 A2 2.11395 -0.00003 0.00002 -0.00009 -0.00002 2.11393 A3 2.14606 0.00009 -0.00007 -0.00001 -0.00019 2.14587 A4 1.70897 -0.00042 -0.02335 0.00025 -0.02284 1.68613 A5 2.06860 0.00015 0.00050 0.00034 0.00074 2.06934 A6 2.22338 -0.00002 -0.00133 -0.00043 -0.00155 2.22183 A7 1.99086 -0.00014 0.00082 0.00011 0.00081 1.99167 A8 1.89743 0.00020 0.00095 -0.00002 0.00071 1.89814 A9 1.87959 0.00011 0.00208 -0.00040 0.00119 1.88078 A10 2.02863 -0.00043 -0.00507 -0.00003 -0.00394 2.02469 A11 1.85991 -0.00012 -0.00062 0.00032 -0.00014 1.85977 A12 1.89156 0.00011 0.00132 0.00028 0.00125 1.89281 A13 1.89978 0.00015 0.00162 -0.00013 0.00120 1.90097 A14 1.89385 -0.00012 0.00194 0.00014 0.00175 1.89560 A15 1.91125 0.00006 -0.00074 0.00032 -0.00015 1.91110 A16 1.95681 0.00008 -0.00134 -0.00026 -0.00149 1.95531 A17 1.86910 0.00005 -0.00032 0.00029 -0.00001 1.86909 A18 1.90521 -0.00010 0.00085 -0.00025 0.00045 1.90565 A19 1.92526 0.00003 -0.00032 -0.00022 -0.00044 1.92483 A20 2.02761 -0.00014 -0.00404 0.00001 -0.00297 2.02464 A21 2.16783 0.00003 0.00213 -0.00049 0.00109 2.16892 A22 2.08762 0.00010 0.00191 0.00048 0.00188 2.08949 A23 1.84853 -0.00010 -0.01272 0.00059 -0.01045 1.83808 A24 2.12880 0.00000 0.00003 -0.00002 0.00001 2.12881 A25 2.12522 0.00002 -0.00017 0.00010 -0.00007 2.12514 A26 2.02917 -0.00002 0.00014 -0.00008 0.00006 2.02923 D1 2.19571 -0.00006 -0.00386 -0.00030 -0.00506 2.19065 D2 -0.94652 -0.00011 -0.00460 -0.00119 -0.00694 -0.95346 D3 0.00223 0.00002 0.00081 -0.00107 -0.00053 0.00169 D4 3.11396 -0.00005 0.00031 -0.00005 -0.00032 3.11364 D5 -3.13870 0.00007 0.00159 -0.00013 0.00144 -3.13725 D6 -0.02696 0.00000 0.00109 0.00089 0.00165 -0.02531 D7 1.74621 0.00033 0.03957 -0.00002 0.03928 1.78549 D8 2.36987 0.00008 0.01247 -0.00047 0.01232 2.38219 D9 -1.90463 0.00010 0.01334 -0.00031 0.01314 -1.89149 D10 0.23096 0.00009 0.01356 -0.00081 0.01291 0.24387 D11 -0.80046 0.00002 0.01198 0.00051 0.01252 -0.78794 D12 1.20823 0.00004 0.01285 0.00068 0.01334 1.22157 D13 -2.93936 0.00002 0.01307 0.00018 0.01311 -2.92625 D14 -2.93113 0.00002 -0.00151 -0.00124 -0.00266 -2.93380 D15 -0.89648 0.00004 -0.00121 -0.00063 -0.00177 -0.89825 D16 1.24647 0.00018 -0.00302 -0.00086 -0.00345 1.24301 D17 1.21007 -0.00002 -0.00024 -0.00142 -0.00180 1.20827 D18 -3.03846 0.00000 0.00007 -0.00081 -0.00090 -3.03936 D19 -0.89552 0.00014 -0.00175 -0.00104 -0.00259 -0.89810 D20 -0.80618 -0.00002 -0.00110 -0.00189 -0.00294 -0.80912 D21 1.22847 0.00000 -0.00079 -0.00128 -0.00205 1.22642 D22 -2.91177 0.00014 -0.00261 -0.00151 -0.00373 -2.91550 D23 -1.04708 -0.00025 0.02499 -0.00036 0.02410 -1.02298 D24 2.07714 -0.00023 0.02494 -0.00064 0.02366 2.10080 D25 3.13711 -0.00008 0.02285 -0.00021 0.02256 -3.12351 D26 -0.02185 -0.00007 0.02279 -0.00048 0.02212 0.00027 D27 1.08791 -0.00009 0.02291 -0.00029 0.02256 1.11048 D28 -2.07105 -0.00008 0.02285 -0.00056 0.02212 -2.04893 D29 -0.28402 -0.00039 -0.02860 0.00030 -0.02958 -0.31360 D30 2.87409 -0.00040 -0.02855 0.00057 -0.02915 2.84494 D31 0.01350 0.00002 -0.00043 0.00051 0.00013 0.01362 D32 -3.12799 -0.00005 -0.00043 -0.00152 -0.00191 -3.12990 D33 3.13716 0.00003 -0.00056 0.00023 -0.00038 3.13679 D34 -0.00433 -0.00004 -0.00057 -0.00180 -0.00241 -0.00674 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.052545 0.001800 NO RMS Displacement 0.013408 0.001200 NO Predicted change in Energy=-2.407882D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859155 -0.294969 -1.454238 2 1 0 2.419233 -1.164177 -1.742293 3 1 0 1.086893 -0.454316 -0.727311 4 6 0 2.118759 0.885381 -1.976022 5 1 0 2.908281 0.964134 -2.704066 6 6 0 1.399821 2.190409 -1.698650 7 1 0 2.138225 2.977505 -1.580664 8 1 0 0.816591 2.442290 -2.581971 9 6 0 0.469796 2.202844 -0.463596 10 1 0 -0.136006 3.101806 -0.495579 11 1 0 -0.209948 1.358182 -0.513452 12 6 0 1.247110 2.173815 0.831420 13 1 0 1.900960 1.332184 0.969726 14 6 0 1.179665 3.106882 1.757465 15 1 0 0.541678 3.965738 1.654612 16 1 0 1.758848 3.050641 2.659521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073399 0.000000 3 H 1.072475 1.819127 0.000000 4 C 1.316389 2.084611 2.102098 0.000000 5 H 2.061087 2.386187 3.039247 1.076846 0.000000 6 C 2.539258 3.506331 2.834783 1.515555 2.188622 7 H 3.286784 4.154350 3.689296 2.129241 2.430778 8 H 3.138680 4.034865 3.450095 2.118203 2.564180 9 C 3.025022 4.095388 2.740594 2.596578 3.535579 10 H 4.054353 5.126613 3.767651 3.491163 4.326054 11 H 2.810547 3.845119 2.238902 2.790256 3.831112 12 C 3.419609 4.374936 3.059802 3.209605 4.089313 13 H 2.919756 3.722294 2.595038 2.987390 3.827128 14 C 4.727508 5.659221 4.343369 4.444759 5.242589 15 H 5.436389 6.432745 5.050515 5.015704 5.797285 16 H 5.303412 6.129989 4.920049 5.128952 5.868797 6 7 8 9 10 6 C 0.000000 7 H 1.085671 0.000000 8 H 1.088052 1.742351 0.000000 9 C 1.546111 2.152114 2.159888 0.000000 10 H 2.153321 2.522892 2.386511 1.084506 0.000000 11 H 2.165330 3.045499 2.551048 1.085353 1.745284 12 C 2.534729 2.694096 3.450893 1.510671 2.129579 13 H 2.847441 3.044317 3.875918 2.204697 3.070491 14 C 3.582335 3.475439 4.405020 2.500862 2.609065 15 H 3.890060 3.740665 4.510555 2.756768 2.414323 16 H 4.456743 4.257752 5.360147 3.483429 3.680727 11 12 13 14 15 11 H 0.000000 12 C 2.144052 0.000000 13 H 2.580005 1.074705 0.000000 14 C 3.185285 1.316329 2.071317 0.000000 15 H 3.473442 2.094342 3.041763 1.074820 0.000000 16 H 4.099797 2.091089 2.414270 1.073463 1.824486 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044679 -0.989783 0.229828 2 1 0 -2.905660 -1.589704 0.004013 3 1 0 -1.412647 -1.353691 1.016155 4 6 0 -1.799412 0.123363 -0.428676 5 1 0 -2.484081 0.424947 -1.203191 6 6 0 -0.652752 1.088894 -0.205456 7 1 0 -0.249374 1.380812 -1.170211 8 1 0 -1.061346 1.990841 0.245541 9 6 0 0.508522 0.570580 0.673891 10 1 0 1.149436 1.407353 0.929221 11 1 0 0.110984 0.177755 1.604291 12 6 0 1.327163 -0.484295 -0.032644 13 1 0 0.792457 -1.360153 -0.351945 14 6 0 2.614682 -0.377627 -0.284912 15 1 0 3.183707 0.483873 0.013863 16 1 0 3.155370 -1.148823 -0.799923 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3786935 1.9547118 1.7359542 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1439519074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689611549 A.U. after 10 cycles Convg = 0.3396D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009891 -0.000209648 0.000091760 2 1 0.000013375 -0.000005644 0.000037303 3 1 -0.000215496 0.000007281 0.000132067 4 6 0.000081350 0.000249339 0.000007790 5 1 -0.000022802 0.000040245 -0.000022200 6 6 -0.000016514 0.000078537 0.000009616 7 1 -0.000023625 0.000026507 -0.000022421 8 1 -0.000006230 0.000074455 -0.000020345 9 6 0.000184878 -0.000179277 -0.000125193 10 1 0.000009373 -0.000021233 0.000001744 11 1 0.000001918 -0.000062975 -0.000012884 12 6 -0.000028864 -0.000052176 0.000034209 13 1 0.000016026 -0.000018740 -0.000202902 14 6 -0.000038627 0.000031875 0.000090752 15 1 0.000016405 0.000008916 0.000002357 16 1 0.000018940 0.000032537 -0.000001652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249339 RMS 0.000085327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000322958 RMS 0.000073536 Search for a local minimum. Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 DE= -2.14D-05 DEPred=-2.41D-05 R= 8.90D-01 SS= 1.41D+00 RLast= 9.35D-02 DXNew= 4.0151D+00 2.8040D-01 Trust test= 8.90D-01 RLast= 9.35D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 1 ITU= 0 Eigenvalues --- 0.00130 0.00172 0.00515 0.01245 0.01681 Eigenvalues --- 0.01826 0.02255 0.02697 0.02730 0.03083 Eigenvalues --- 0.03653 0.05181 0.05273 0.05530 0.08872 Eigenvalues --- 0.09339 0.09938 0.11275 0.12577 0.13864 Eigenvalues --- 0.15958 0.16025 0.16142 0.17099 0.18660 Eigenvalues --- 0.21089 0.22376 0.27491 0.28802 0.30126 Eigenvalues --- 0.34377 0.36715 0.37181 0.37218 0.37233 Eigenvalues --- 0.37245 0.37272 0.37382 0.37659 0.38393 Eigenvalues --- 0.59554 0.65180 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.24282111D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04120 -0.02452 -0.03070 0.05078 -0.03676 Iteration 1 RMS(Cart)= 0.00726011 RMS(Int)= 0.00006040 Iteration 2 RMS(Cart)= 0.00008433 RMS(Int)= 0.00003764 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003764 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02843 0.00000 0.00002 -0.00002 -0.00001 2.02842 R2 2.02668 0.00011 0.00049 0.00001 0.00045 2.02713 R3 2.48761 0.00032 0.00046 0.00001 0.00044 2.48805 R4 4.90391 -0.00013 0.01336 -0.00409 0.00929 4.91320 R5 2.03494 0.00000 -0.00003 -0.00001 -0.00003 2.03491 R6 2.86398 -0.00006 0.00021 -0.00001 0.00021 2.86419 R7 2.05162 0.00000 -0.00002 -0.00002 -0.00004 2.05158 R8 2.05612 0.00004 0.00000 0.00004 0.00004 2.05616 R9 2.92173 -0.00013 -0.00037 -0.00023 -0.00055 2.92117 R10 2.04942 -0.00002 -0.00001 -0.00001 -0.00002 2.04940 R11 2.05102 0.00005 0.00006 0.00000 0.00005 2.05108 R12 2.85475 0.00002 0.00011 -0.00003 0.00007 2.85482 R13 2.03090 -0.00007 0.00011 -0.00009 0.00000 2.03090 R14 2.48750 0.00012 -0.00004 0.00007 0.00003 2.48753 R15 2.03112 0.00000 -0.00002 0.00001 -0.00001 2.03111 R16 2.02855 0.00001 0.00000 0.00001 0.00001 2.02857 A1 2.02339 -0.00004 0.00008 -0.00002 0.00007 2.02346 A2 2.11393 0.00000 0.00007 0.00003 0.00011 2.11404 A3 2.14587 0.00004 -0.00015 -0.00001 -0.00019 2.14568 A4 1.68613 -0.00017 -0.01216 0.00067 -0.01148 1.67465 A5 2.06934 0.00006 0.00030 0.00007 0.00036 2.06970 A6 2.22183 -0.00002 -0.00069 -0.00030 -0.00096 2.22087 A7 1.99167 -0.00003 0.00039 0.00023 0.00060 1.99228 A8 1.89814 0.00009 0.00046 -0.00003 0.00039 1.89853 A9 1.88078 0.00006 0.00086 0.00018 0.00100 1.88177 A10 2.02469 -0.00018 -0.00232 -0.00009 -0.00228 2.02241 A11 1.85977 -0.00005 -0.00023 0.00007 -0.00014 1.85963 A12 1.89281 0.00003 0.00053 -0.00007 0.00043 1.89324 A13 1.90097 0.00006 0.00084 -0.00005 0.00075 1.90172 A14 1.89560 -0.00006 0.00094 0.00004 0.00095 1.89654 A15 1.91110 0.00002 -0.00042 0.00008 -0.00030 1.91080 A16 1.95531 0.00003 -0.00071 -0.00001 -0.00073 1.95458 A17 1.86909 0.00002 -0.00013 0.00002 -0.00011 1.86898 A18 1.90565 -0.00003 0.00049 0.00002 0.00052 1.90617 A19 1.92483 0.00001 -0.00012 -0.00015 -0.00027 1.92455 A20 2.02464 -0.00004 -0.00208 0.00024 -0.00182 2.02281 A21 2.16892 0.00002 0.00114 -0.00027 0.00086 2.16978 A22 2.08949 0.00002 0.00094 0.00002 0.00095 2.09045 A23 1.83808 -0.00006 -0.00588 0.00014 -0.00570 1.83238 A24 2.12881 0.00000 0.00004 -0.00002 0.00002 2.12884 A25 2.12514 0.00002 -0.00007 0.00011 0.00003 2.12518 A26 2.02923 -0.00002 0.00003 -0.00009 -0.00005 2.02917 D1 2.19065 -0.00004 -0.00268 -0.00048 -0.00323 2.18743 D2 -0.95346 -0.00004 -0.00279 -0.00021 -0.00307 -0.95654 D3 0.00169 0.00003 0.00060 0.00012 0.00070 0.00240 D4 3.11364 -0.00001 0.00057 0.00016 0.00069 3.11432 D5 -3.13725 0.00003 0.00072 -0.00016 0.00054 -3.13671 D6 -0.02531 -0.00001 0.00068 -0.00013 0.00053 -0.02478 D7 1.78549 0.00015 0.02178 -0.00027 0.02145 1.80694 D8 2.38219 0.00002 0.00593 -0.00069 0.00525 2.38744 D9 -1.89149 0.00004 0.00635 -0.00053 0.00581 -1.88568 D10 0.24387 0.00004 0.00650 -0.00051 0.00600 0.24987 D11 -0.78794 -0.00001 0.00589 -0.00066 0.00524 -0.78270 D12 1.22157 0.00001 0.00632 -0.00050 0.00579 1.22736 D13 -2.92625 0.00001 0.00647 -0.00048 0.00598 -2.92027 D14 -2.93380 0.00001 -0.00050 -0.00043 -0.00094 -2.93474 D15 -0.89825 0.00001 -0.00036 -0.00034 -0.00070 -0.89895 D16 1.24301 0.00006 -0.00129 -0.00048 -0.00176 1.24125 D17 1.20827 -0.00001 0.00011 -0.00027 -0.00018 1.20809 D18 -3.03936 -0.00001 0.00025 -0.00018 0.00005 -3.03931 D19 -0.89810 0.00005 -0.00068 -0.00032 -0.00100 -0.89911 D20 -0.80912 0.00001 -0.00036 -0.00029 -0.00065 -0.80977 D21 1.22642 0.00001 -0.00021 -0.00020 -0.00041 1.22601 D22 -2.91550 0.00006 -0.00115 -0.00034 -0.00147 -2.91697 D23 -1.02298 -0.00010 0.01403 -0.00008 0.01389 -1.00909 D24 2.10080 -0.00011 0.01383 -0.00083 0.01293 2.11373 D25 -3.12351 -0.00003 0.01297 -0.00014 0.01281 -3.11070 D26 0.00027 -0.00003 0.01277 -0.00089 0.01186 0.01213 D27 1.11048 -0.00004 0.01291 -0.00009 0.01280 1.12328 D28 -2.04893 -0.00004 0.01271 -0.00084 0.01184 -2.03708 D29 -0.31360 -0.00017 -0.01661 -0.00002 -0.01678 -0.33038 D30 2.84494 -0.00017 -0.01643 0.00070 -0.01587 2.82907 D31 0.01362 -0.00001 -0.00022 -0.00024 -0.00047 0.01316 D32 -3.12990 0.00003 -0.00028 0.00133 0.00105 -3.12885 D33 3.13679 -0.00002 -0.00046 -0.00102 -0.00148 3.13530 D34 -0.00674 0.00002 -0.00052 0.00056 0.00003 -0.00670 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.028036 0.001800 NO RMS Displacement 0.007295 0.001200 NO Predicted change in Energy=-4.376865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855003 -0.294420 -1.451846 2 1 0 2.415256 -1.164974 -1.735449 3 1 0 1.078641 -0.451249 -0.728396 4 6 0 2.119029 0.884878 -1.974370 5 1 0 2.911900 0.961534 -2.698964 6 6 0 1.400101 2.190959 -1.701364 7 1 0 2.138211 2.978710 -1.586140 8 1 0 0.815924 2.440422 -2.584771 9 6 0 0.472062 2.204608 -0.465196 10 1 0 -0.134842 3.102829 -0.496748 11 1 0 -0.206910 1.359167 -0.512956 12 6 0 1.252235 2.176857 0.828168 13 1 0 1.915796 1.341540 0.958270 14 6 0 1.177034 3.103290 1.760276 15 1 0 0.529963 3.956108 1.664199 16 1 0 1.759658 3.048087 2.660188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073395 0.000000 3 H 1.072713 1.819367 0.000000 4 C 1.316619 2.084881 2.102402 0.000000 5 H 2.061494 2.386850 3.039726 1.076827 0.000000 6 C 2.538958 3.506278 2.833949 1.515664 2.189116 7 H 3.288103 4.155618 3.690939 2.129606 2.430220 8 H 3.137286 4.034611 3.446289 2.119053 2.567736 9 C 3.021778 4.091897 2.736930 2.594570 3.533803 10 H 4.051296 5.123624 3.762668 3.490359 4.326377 11 H 2.804880 3.839470 2.230843 2.787593 3.829324 12 C 3.415993 4.369506 3.059407 3.205427 4.083156 13 H 2.913540 3.713245 2.599954 2.974932 3.809460 14 C 4.724596 5.654322 4.340267 4.444805 5.242299 15 H 5.434377 6.429417 5.044834 5.019638 5.803300 16 H 5.300025 6.123831 4.918499 5.127158 5.865311 6 7 8 9 10 6 C 0.000000 7 H 1.085649 0.000000 8 H 1.088073 1.742257 0.000000 9 C 1.545818 2.152162 2.160196 0.000000 10 H 2.153754 2.523678 2.388007 1.084495 0.000000 11 H 2.164874 3.045363 2.551023 1.085382 1.745226 12 C 2.533890 2.693846 3.450795 1.510705 2.129979 13 H 2.839208 3.033778 3.869159 2.203521 3.069907 14 C 3.586790 3.483947 4.410128 2.501468 2.610589 15 H 3.898706 3.755859 4.520268 2.757794 2.416556 16 H 4.459494 4.263733 5.363719 3.483875 3.682169 11 12 13 14 15 11 H 0.000000 12 C 2.143907 0.000000 13 H 2.582770 1.074707 0.000000 14 C 3.181958 1.316343 2.071894 0.000000 15 H 3.468009 2.094363 3.042176 1.074816 0.000000 16 H 4.097400 2.091128 2.415203 1.073471 1.824458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040987 -0.991264 0.233792 2 1 0 -2.898913 -1.595698 0.008407 3 1 0 -1.409122 -1.349324 1.023257 4 6 0 -1.798550 0.120330 -0.428831 5 1 0 -2.482618 0.416560 -1.205913 6 6 0 -0.655346 1.090254 -0.206193 7 1 0 -0.253727 1.384441 -1.170968 8 1 0 -1.065935 1.990629 0.246182 9 6 0 0.507335 0.572664 0.671206 10 1 0 1.147758 1.409461 0.927642 11 1 0 0.110940 0.177764 1.601249 12 6 0 1.325679 -0.480687 -0.038016 13 1 0 0.786971 -1.349928 -0.368481 14 6 0 2.615547 -0.379712 -0.280510 15 1 0 3.187511 0.476120 0.028742 16 1 0 3.155066 -1.149537 -0.798804 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3755162 1.9565276 1.7369714 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1798840739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615495 A.U. after 9 cycles Convg = 0.7148D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000570 -0.000021466 0.000060040 2 1 -0.000005144 -0.000004846 0.000004477 3 1 -0.000030889 0.000007275 0.000014013 4 6 0.000022942 0.000062338 -0.000012171 5 1 -0.000011981 0.000010091 -0.000006644 6 6 0.000002848 0.000009755 0.000023522 7 1 0.000003364 0.000006295 -0.000003475 8 1 -0.000001815 0.000009771 0.000001793 9 6 0.000001254 -0.000037475 -0.000012695 10 1 0.000009214 -0.000008072 0.000003401 11 1 -0.000013380 -0.000012056 -0.000006306 12 6 0.000030590 -0.000049772 -0.000062476 13 1 -0.000009735 -0.000005997 -0.000016728 14 6 0.000040314 0.000051257 -0.000014007 15 1 -0.000015171 -0.000008708 0.000013053 16 1 -0.000021840 -0.000008388 0.000014203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062476 RMS 0.000023499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066606 RMS 0.000019300 Search for a local minimum. Step number 22 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 DE= -3.95D-06 DEPred=-4.38D-06 R= 9.01D-01 SS= 1.41D+00 RLast= 4.96D-02 DXNew= 4.0151D+00 1.4869D-01 Trust test= 9.01D-01 RLast= 4.96D-02 DXMaxT set to 2.39D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 1 0 Eigenvalues --- 0.00140 0.00176 0.00524 0.01257 0.01681 Eigenvalues --- 0.01876 0.02276 0.02650 0.02739 0.03163 Eigenvalues --- 0.03675 0.05164 0.05275 0.05530 0.08767 Eigenvalues --- 0.09299 0.09912 0.11279 0.12533 0.13736 Eigenvalues --- 0.15953 0.16024 0.16138 0.17010 0.18736 Eigenvalues --- 0.21063 0.22424 0.27518 0.28680 0.30113 Eigenvalues --- 0.34460 0.36680 0.37180 0.37219 0.37232 Eigenvalues --- 0.37245 0.37273 0.37381 0.37646 0.38419 Eigenvalues --- 0.59564 0.65111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.46656024D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91612 0.30569 -0.20866 -0.00494 -0.00821 Iteration 1 RMS(Cart)= 0.00188678 RMS(Int)= 0.00005065 Iteration 2 RMS(Cart)= 0.00000521 RMS(Int)= 0.00005056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005056 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02842 0.00000 -0.00001 0.00002 0.00000 2.02843 R2 2.02713 0.00000 0.00008 -0.00001 0.00011 2.02724 R3 2.48805 0.00007 0.00006 0.00002 0.00011 2.48816 R4 4.91320 -0.00004 0.00283 -0.00228 0.00054 4.91374 R5 2.03491 0.00000 0.00001 -0.00004 -0.00003 2.03488 R6 2.86419 -0.00003 -0.00006 0.00007 0.00001 2.86420 R7 2.05158 0.00001 -0.00001 0.00001 0.00000 2.05158 R8 2.05616 0.00000 0.00002 -0.00002 0.00000 2.05616 R9 2.92117 -0.00004 -0.00015 -0.00002 -0.00020 2.92097 R10 2.04940 -0.00001 0.00000 -0.00002 -0.00002 2.04938 R11 2.05108 0.00002 0.00001 0.00002 0.00003 2.05111 R12 2.85482 -0.00002 0.00007 -0.00010 -0.00002 2.85480 R13 2.03090 -0.00003 -0.00002 0.00001 -0.00001 2.03089 R14 2.48753 0.00003 -0.00003 0.00004 0.00001 2.48754 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R16 2.02857 0.00000 0.00000 0.00001 0.00000 2.02857 A1 2.02346 -0.00002 0.00005 -0.00008 -0.00003 2.02343 A2 2.11404 0.00000 -0.00001 0.00005 0.00004 2.11408 A3 2.14568 0.00002 -0.00003 0.00003 -0.00001 2.14567 A4 1.67465 -0.00005 -0.00321 0.00063 -0.00262 1.67203 A5 2.06970 0.00002 0.00011 0.00000 0.00013 2.06983 A6 2.22087 -0.00002 -0.00020 -0.00012 -0.00034 2.22052 A7 1.99228 0.00000 0.00009 0.00011 0.00021 1.99249 A8 1.89853 0.00001 0.00009 0.00000 0.00011 1.89864 A9 1.88177 0.00001 0.00007 0.00014 0.00027 1.88205 A10 2.02241 -0.00003 -0.00045 -0.00009 -0.00066 2.02175 A11 1.85963 -0.00001 0.00000 0.00000 -0.00001 1.85962 A12 1.89324 0.00001 0.00018 -0.00008 0.00014 1.89338 A13 1.90172 0.00000 0.00014 0.00003 0.00020 1.90192 A14 1.89654 0.00000 0.00023 -0.00002 0.00025 1.89679 A15 1.91080 0.00002 0.00001 0.00000 -0.00002 1.91079 A16 1.95458 -0.00003 -0.00020 -0.00012 -0.00033 1.95425 A17 1.86898 0.00000 0.00002 -0.00005 -0.00003 1.86895 A18 1.90617 0.00000 0.00002 0.00005 0.00009 1.90626 A19 1.92455 0.00002 -0.00007 0.00014 0.00006 1.92461 A20 2.02281 0.00003 -0.00034 0.00016 -0.00031 2.02250 A21 2.16978 -0.00002 0.00008 -0.00003 0.00012 2.16990 A22 2.09045 0.00000 0.00026 -0.00013 0.00020 2.09064 A23 1.83238 -0.00004 -0.00128 0.00010 -0.00139 1.83099 A24 2.12884 0.00000 0.00000 0.00001 0.00001 2.12884 A25 2.12518 0.00001 -0.00001 0.00004 0.00003 2.12521 A26 2.02917 -0.00001 0.00002 -0.00005 -0.00003 2.02914 D1 2.18743 -0.00001 -0.00072 -0.00001 -0.00063 2.18680 D2 -0.95654 -0.00001 -0.00113 0.00008 -0.00090 -0.95744 D3 0.00240 0.00000 -0.00022 0.00041 0.00022 0.00262 D4 3.11432 -0.00001 -0.00016 0.00003 -0.00006 3.11426 D5 -3.13671 0.00001 0.00021 0.00031 0.00051 -3.13620 D6 -0.02478 0.00000 0.00026 -0.00007 0.00022 -0.02456 D7 1.80694 0.00003 0.00557 -0.00054 0.00505 1.81199 D8 2.38744 0.00000 0.00181 -0.00089 0.00088 2.38832 D9 -1.88568 0.00001 0.00189 -0.00081 0.00107 -1.88461 D10 0.24987 0.00000 0.00182 -0.00071 0.00108 0.25096 D11 -0.78270 -0.00001 0.00186 -0.00125 0.00060 -0.78210 D12 1.22736 0.00000 0.00194 -0.00117 0.00079 1.22815 D13 -2.92027 -0.00001 0.00187 -0.00108 0.00081 -2.91946 D14 -2.93474 -0.00001 -0.00053 0.00014 -0.00041 -2.93515 D15 -0.89895 0.00000 -0.00037 0.00007 -0.00031 -0.89927 D16 1.24125 0.00001 -0.00059 0.00017 -0.00048 1.24077 D17 1.20809 -0.00001 -0.00048 0.00027 -0.00019 1.20790 D18 -3.03931 0.00000 -0.00031 0.00020 -0.00010 -3.03941 D19 -0.89911 0.00001 -0.00053 0.00030 -0.00026 -0.89937 D20 -0.80977 -0.00001 -0.00065 0.00029 -0.00036 -0.81013 D21 1.22601 0.00000 -0.00048 0.00022 -0.00027 1.22575 D22 -2.91697 0.00001 -0.00070 0.00032 -0.00043 -2.91740 D23 -1.00909 -0.00003 0.00348 -0.00040 0.00314 -1.00595 D24 2.11373 -0.00002 0.00349 -0.00028 0.00328 2.11701 D25 -3.11070 -0.00001 0.00331 -0.00033 0.00299 -3.10771 D26 0.01213 0.00000 0.00331 -0.00021 0.00312 0.01525 D27 1.12328 -0.00002 0.00331 -0.00038 0.00293 1.12621 D28 -2.03708 -0.00001 0.00332 -0.00027 0.00307 -2.03402 D29 -0.33038 -0.00002 -0.00433 0.00025 -0.00394 -0.33432 D30 2.82907 -0.00003 -0.00434 0.00014 -0.00407 2.82500 D31 0.01316 0.00001 0.00004 0.00022 0.00026 0.01342 D32 -3.12885 -0.00003 -0.00052 -0.00014 -0.00066 -3.12950 D33 3.13530 0.00002 0.00005 0.00034 0.00039 3.13570 D34 -0.00670 -0.00002 -0.00051 -0.00002 -0.00052 -0.00723 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006996 0.001800 NO RMS Displacement 0.001889 0.001200 NO Predicted change in Energy=-1.289332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854091 -0.294036 -1.450816 2 1 0 2.414138 -1.165067 -1.733366 3 1 0 1.076876 -0.450060 -0.728026 4 6 0 2.119094 0.884839 -1.973955 5 1 0 2.912401 0.960728 -2.698131 6 6 0 1.400193 2.191188 -1.702122 7 1 0 2.138237 2.979097 -1.587564 8 1 0 0.815794 2.440032 -2.585556 9 6 0 0.472651 2.205065 -0.465717 10 1 0 -0.134429 3.103162 -0.497033 11 1 0 -0.206227 1.359500 -0.513010 12 6 0 1.253703 2.177556 0.827107 13 1 0 1.919498 1.343730 0.955286 14 6 0 1.176587 3.102290 1.760754 15 1 0 0.526927 3.953351 1.666596 16 1 0 1.759528 3.046973 2.660456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073397 0.000000 3 H 1.072769 1.819399 0.000000 4 C 1.316680 2.084957 2.102501 0.000000 5 H 2.061613 2.387058 3.039867 1.076813 0.000000 6 C 2.538803 3.506210 2.833653 1.515672 2.189255 7 H 3.288288 4.155897 3.691126 2.129691 2.430330 8 H 3.137009 4.034560 3.445463 2.119262 2.568418 9 C 3.020647 4.090734 2.735614 2.593946 3.533331 10 H 4.050293 5.122645 3.761117 3.490075 4.326434 11 H 2.803315 3.837840 2.228697 2.786894 3.828787 12 C 3.414406 4.367581 3.058443 3.204055 4.081575 13 H 2.911338 3.710469 2.600238 2.971678 3.805260 14 C 4.723159 5.652499 4.338566 4.444486 5.242231 15 H 5.433225 6.428026 5.042489 5.020396 5.804922 16 H 5.298476 6.121722 4.917018 5.126586 5.864810 6 7 8 9 10 6 C 0.000000 7 H 1.085649 0.000000 8 H 1.088072 1.742250 0.000000 9 C 1.545712 2.152171 2.160249 0.000000 10 H 2.153834 2.523819 2.388430 1.084483 0.000000 11 H 2.164781 3.045369 2.550985 1.085400 1.745212 12 C 2.533505 2.693604 3.450642 1.510693 2.130024 13 H 2.837196 3.031230 3.867506 2.203296 3.069763 14 C 3.587703 3.485854 4.411255 2.501541 2.610817 15 H 3.900779 3.759660 4.522652 2.757935 2.416921 16 H 4.460222 4.265407 5.364668 3.483937 3.682386 11 12 13 14 15 11 H 0.000000 12 C 2.143951 0.000000 13 H 2.583573 1.074699 0.000000 14 C 3.181115 1.316349 2.072010 0.000000 15 H 3.466448 2.094372 3.042258 1.074816 0.000000 16 H 4.096663 2.091151 2.415416 1.073473 1.824440 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039556 -0.991842 0.234737 2 1 0 -2.896779 -1.597438 0.009785 3 1 0 -1.407477 -1.348436 1.024768 4 6 0 -1.798277 0.119532 -0.428798 5 1 0 -2.482623 0.414583 -1.206064 6 6 0 -0.656032 1.090651 -0.206397 7 1 0 -0.254868 1.385354 -1.171204 8 1 0 -1.067157 1.990629 0.246282 9 6 0 0.506959 0.573293 0.670539 10 1 0 1.147350 1.410063 0.927090 11 1 0 0.110900 0.178016 1.600586 12 6 0 1.325069 -0.479703 -0.039452 13 1 0 0.785472 -1.347416 -0.372447 14 6 0 2.615506 -0.380167 -0.279541 15 1 0 3.188279 0.474049 0.032667 16 1 0 3.154895 -1.149982 -0.797991 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3739691 1.9574226 1.7375059 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1964220612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615606 A.U. after 8 cycles Convg = 0.9968D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003629 0.000008321 0.000024184 2 1 -0.000002859 -0.000001111 0.000000705 3 1 0.000022721 0.000013726 -0.000006519 4 6 -0.000022046 -0.000001851 -0.000026931 5 1 0.000005281 0.000006035 0.000005479 6 6 0.000008381 -0.000008073 0.000011936 7 1 0.000004808 0.000002094 0.000002068 8 1 0.000001829 -0.000006259 0.000000148 9 6 -0.000017596 0.000012426 0.000005294 10 1 0.000004193 -0.000000016 0.000001635 11 1 -0.000003837 0.000004095 0.000002107 12 6 0.000012844 -0.000044273 -0.000040628 13 1 -0.000006137 0.000000814 0.000014740 14 6 -0.000009955 0.000006185 0.000009727 15 1 0.000003120 0.000004586 -0.000000892 16 1 0.000002881 0.000003301 -0.000003054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044273 RMS 0.000012875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022343 RMS 0.000006741 Search for a local minimum. Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 DE= -1.11D-07 DEPred=-1.29D-07 R= 8.63D-01 Trust test= 8.63D-01 RLast= 1.15D-02 DXMaxT set to 2.39D+00 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 1 0 Eigenvalues --- 0.00147 0.00182 0.00538 0.01232 0.01704 Eigenvalues --- 0.01860 0.02240 0.02654 0.02724 0.03426 Eigenvalues --- 0.03659 0.05153 0.05271 0.05502 0.08550 Eigenvalues --- 0.09245 0.09831 0.11301 0.12504 0.13610 Eigenvalues --- 0.15952 0.16025 0.16131 0.16805 0.18759 Eigenvalues --- 0.20987 0.22345 0.27569 0.28562 0.30033 Eigenvalues --- 0.34459 0.36581 0.37180 0.37223 0.37231 Eigenvalues --- 0.37244 0.37275 0.37381 0.37597 0.38439 Eigenvalues --- 0.58415 0.65214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.26977906D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92753 0.05410 -0.00890 0.02504 0.00224 Iteration 1 RMS(Cart)= 0.00097888 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000842 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000842 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02843 0.00000 0.00000 0.00000 0.00000 2.02842 R2 2.02724 -0.00002 -0.00004 -0.00002 -0.00006 2.02718 R3 2.48816 0.00000 -0.00004 0.00000 -0.00004 2.48813 R4 4.91374 -0.00001 -0.00094 -0.00290 -0.00384 4.90990 R5 2.03488 0.00000 0.00000 0.00000 0.00000 2.03489 R6 2.86420 -0.00001 -0.00001 -0.00006 -0.00006 2.86414 R7 2.05158 0.00001 0.00000 0.00001 0.00001 2.05159 R8 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R9 2.92097 0.00000 0.00005 -0.00002 0.00004 2.92101 R10 2.04938 0.00000 0.00000 -0.00001 0.00000 2.04937 R11 2.05111 0.00000 -0.00001 0.00000 0.00000 2.05111 R12 2.85480 -0.00001 0.00000 0.00001 0.00000 2.85480 R13 2.03089 -0.00001 0.00000 -0.00002 -0.00002 2.03086 R14 2.48754 0.00001 0.00000 0.00002 0.00002 2.48756 R15 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R16 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.02343 0.00000 -0.00001 0.00001 0.00000 2.02344 A2 2.11408 0.00000 -0.00001 0.00003 0.00002 2.11410 A3 2.14567 0.00000 0.00001 -0.00003 -0.00002 2.14565 A4 1.67203 0.00000 0.00119 0.00067 0.00187 1.67390 A5 2.06983 0.00001 -0.00004 0.00007 0.00002 2.06986 A6 2.22052 0.00000 0.00009 -0.00007 0.00003 2.22055 A7 1.99249 0.00000 -0.00005 0.00001 -0.00004 1.99244 A8 1.89864 -0.00001 -0.00004 0.00002 -0.00002 1.89861 A9 1.88205 0.00000 -0.00008 -0.00004 -0.00013 1.88192 A10 2.02175 0.00001 0.00022 -0.00002 0.00021 2.02196 A11 1.85962 0.00000 0.00001 0.00001 0.00002 1.85964 A12 1.89338 0.00000 -0.00005 0.00003 -0.00003 1.89335 A13 1.90192 0.00000 -0.00007 0.00001 -0.00007 1.90185 A14 1.89679 0.00000 -0.00009 0.00000 -0.00010 1.89669 A15 1.91079 0.00001 0.00002 0.00003 0.00005 1.91084 A16 1.95425 -0.00001 0.00009 0.00000 0.00009 1.95434 A17 1.86895 0.00000 0.00001 0.00002 0.00003 1.86898 A18 1.90626 0.00001 -0.00004 -0.00007 -0.00011 1.90616 A19 1.92461 0.00000 0.00001 0.00002 0.00003 1.92464 A20 2.02250 0.00002 0.00017 0.00010 0.00029 2.02279 A21 2.16990 -0.00002 -0.00007 -0.00008 -0.00017 2.16973 A22 2.09064 0.00000 -0.00009 -0.00002 -0.00012 2.09052 A23 1.83099 -0.00001 0.00055 0.00026 0.00084 1.83183 A24 2.12884 0.00000 0.00000 0.00000 0.00000 2.12884 A25 2.12521 0.00000 0.00000 0.00001 0.00001 2.12521 A26 2.02914 0.00000 0.00000 -0.00001 -0.00001 2.02913 D1 2.18680 0.00000 0.00029 -0.00001 0.00026 2.18706 D2 -0.95744 0.00000 0.00035 -0.00015 0.00018 -0.95726 D3 0.00262 -0.00001 -0.00003 -0.00029 -0.00032 0.00230 D4 3.11426 0.00000 -0.00002 0.00009 0.00006 3.11432 D5 -3.13620 -0.00001 -0.00009 -0.00014 -0.00023 -3.13643 D6 -0.02456 0.00000 -0.00008 0.00023 0.00014 -0.02441 D7 1.81199 -0.00001 -0.00220 -0.00042 -0.00261 1.80937 D8 2.38832 -0.00001 -0.00055 -0.00086 -0.00140 2.38692 D9 -1.88461 -0.00001 -0.00060 -0.00086 -0.00145 -1.88607 D10 0.25096 -0.00001 -0.00060 -0.00090 -0.00149 0.24946 D11 -0.78210 0.00000 -0.00054 -0.00050 -0.00104 -0.78313 D12 1.22815 0.00000 -0.00059 -0.00050 -0.00109 1.22706 D13 -2.91946 0.00000 -0.00059 -0.00054 -0.00113 -2.92059 D14 -2.93515 0.00000 0.00012 -0.00014 -0.00002 -2.93517 D15 -0.89927 0.00000 0.00008 -0.00010 -0.00002 -0.89929 D16 1.24077 0.00000 0.00017 -0.00006 0.00012 1.24090 D17 1.20790 0.00000 0.00006 -0.00017 -0.00012 1.20778 D18 -3.03941 0.00000 0.00002 -0.00014 -0.00012 -3.03952 D19 -0.89937 0.00000 0.00011 -0.00009 0.00003 -0.89934 D20 -0.81013 0.00000 0.00012 -0.00021 -0.00009 -0.81023 D21 1.22575 0.00000 0.00008 -0.00017 -0.00009 1.22566 D22 -2.91740 0.00000 0.00017 -0.00013 0.00005 -2.91735 D23 -1.00595 0.00000 -0.00141 -0.00009 -0.00151 -1.00747 D24 2.11701 0.00000 -0.00138 -0.00026 -0.00166 2.11535 D25 -3.10771 0.00000 -0.00132 -0.00005 -0.00137 -3.10909 D26 0.01525 0.00000 -0.00130 -0.00022 -0.00152 0.01373 D27 1.12621 0.00000 -0.00132 -0.00004 -0.00136 1.12485 D28 -2.03402 0.00000 -0.00129 -0.00021 -0.00150 -2.03552 D29 -0.33432 0.00001 0.00172 0.00005 0.00176 -0.33257 D30 2.82500 0.00001 0.00170 0.00021 0.00190 2.82689 D31 0.01342 0.00000 -0.00001 -0.00002 -0.00002 0.01340 D32 -3.12950 0.00000 0.00008 0.00013 0.00022 -3.12929 D33 3.13570 0.00000 0.00002 -0.00019 -0.00017 3.13553 D34 -0.00723 0.00000 0.00012 -0.00004 0.00007 -0.00715 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003604 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-6.128840D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854744 -0.293855 -1.450671 2 1 0 2.414651 -1.164831 -1.733661 3 1 0 1.078306 -0.449899 -0.727099 4 6 0 2.118938 0.884966 -1.974291 5 1 0 2.911643 0.960972 -2.699117 6 6 0 1.400149 2.191221 -1.701892 7 1 0 2.138280 2.978995 -1.586896 8 1 0 0.815937 2.440456 -2.585337 9 6 0 0.472315 2.204861 -0.465678 10 1 0 -0.134487 3.103147 -0.496889 11 1 0 -0.206782 1.359497 -0.513398 12 6 0 1.252945 2.176876 0.827391 13 1 0 1.917591 1.342285 0.956455 14 6 0 1.176841 3.102378 1.760371 15 1 0 0.528487 3.954344 1.665369 16 1 0 1.759502 3.046935 2.660246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073396 0.000000 3 H 1.072737 1.819371 0.000000 4 C 1.316660 2.084950 2.102444 0.000000 5 H 2.061611 2.387079 3.039825 1.076815 0.000000 6 C 2.538773 3.506181 2.833605 1.515638 2.189196 7 H 3.287932 4.155625 3.690544 2.129649 2.430543 8 H 3.137362 4.034765 3.446163 2.119136 2.567840 9 C 3.020745 4.090877 2.735565 2.594109 3.533529 10 H 4.050476 5.122825 3.761383 3.490124 4.326387 11 H 2.803916 3.838383 2.229582 2.787179 3.828938 12 C 3.414123 4.367556 3.057267 3.204433 4.082396 13 H 2.911213 3.710717 2.598206 2.973037 3.807459 14 C 4.722790 5.652390 4.337729 4.444341 5.242346 15 H 5.432850 6.427828 5.042178 5.019735 5.804175 16 H 5.298074 6.121651 4.915891 5.126620 5.865274 6 7 8 9 10 6 C 0.000000 7 H 1.085656 0.000000 8 H 1.088070 1.742269 0.000000 9 C 1.545733 2.152174 2.160217 0.000000 10 H 2.153776 2.523687 2.388321 1.084481 0.000000 11 H 2.164836 3.045405 2.550953 1.085398 1.745226 12 C 2.533604 2.693695 3.450676 1.510694 2.129945 13 H 2.838177 3.032516 3.868321 2.203480 3.069832 14 C 3.587108 3.484794 4.410621 2.501438 2.610519 15 H 3.899596 3.757654 4.521393 2.757755 2.416492 16 H 4.459780 4.264540 5.364166 3.483869 3.682100 11 12 13 14 15 11 H 0.000000 12 C 2.143974 0.000000 13 H 2.583355 1.074687 0.000000 14 C 3.181521 1.316358 2.071936 0.000000 15 H 3.467114 2.094383 3.042207 1.074818 0.000000 16 H 4.097040 2.091163 2.415312 1.073472 1.824436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.039437 -0.991946 0.234191 2 1 0 -2.896962 -1.597182 0.009425 3 1 0 -1.406863 -1.349265 1.023454 4 6 0 -1.798443 0.119911 -0.428598 5 1 0 -2.483161 0.415624 -1.205287 6 6 0 -0.655815 1.090567 -0.206369 7 1 0 -0.254494 1.384865 -1.171242 8 1 0 -1.066710 1.990787 0.246032 9 6 0 0.507023 0.573235 0.670823 10 1 0 1.147577 1.409998 0.926986 11 1 0 0.110881 0.178440 1.601037 12 6 0 1.325061 -0.480151 -0.038674 13 1 0 0.785903 -1.348661 -0.370265 14 6 0 2.615204 -0.379925 -0.280099 15 1 0 3.187616 0.475119 0.030508 16 1 0 3.154660 -1.149868 -0.798285 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3732335 1.9576239 1.7375955 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1975975373 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615706 A.U. after 8 cycles Convg = 0.4617D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003330 -0.000011206 0.000006674 2 1 0.000002154 -0.000000438 0.000004821 3 1 0.000000037 0.000008888 0.000005798 4 6 0.000003021 0.000011619 0.000006172 5 1 -0.000003760 0.000003657 -0.000004254 6 6 0.000000923 0.000000249 0.000001720 7 1 0.000001115 0.000002249 -0.000000013 8 1 -0.000000978 0.000005124 0.000000280 9 6 -0.000001804 -0.000007978 0.000002860 10 1 0.000001101 -0.000001530 -0.000001252 11 1 -0.000002056 -0.000000745 -0.000003391 12 6 0.000011342 -0.000009766 -0.000023579 13 1 -0.000008431 -0.000009263 -0.000004053 14 6 0.000004449 0.000011316 0.000004142 15 1 -0.000002272 -0.000001842 0.000002743 16 1 -0.000001511 -0.000000332 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023579 RMS 0.000006161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015654 RMS 0.000004461 Search for a local minimum. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 DE= -1.00D-07 DEPred=-6.13D-08 R= 1.64D+00 Trust test= 1.64D+00 RLast= 7.50D-03 DXMaxT set to 2.39D+00 ITU= 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 1 0 Eigenvalues --- 0.00105 0.00162 0.00406 0.01208 0.01623 Eigenvalues --- 0.01890 0.02281 0.02660 0.02728 0.03606 Eigenvalues --- 0.03748 0.05156 0.05272 0.05516 0.08352 Eigenvalues --- 0.09329 0.09805 0.11418 0.12498 0.13599 Eigenvalues --- 0.15939 0.16027 0.16129 0.16637 0.18592 Eigenvalues --- 0.20928 0.22609 0.27716 0.28492 0.29992 Eigenvalues --- 0.34502 0.36520 0.37183 0.37223 0.37235 Eigenvalues --- 0.37244 0.37270 0.37383 0.37610 0.38474 Eigenvalues --- 0.57478 0.65273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.54797951D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.93409 -0.20396 -0.64326 -0.21208 0.12522 Iteration 1 RMS(Cart)= 0.00106524 RMS(Int)= 0.00001485 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001483 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02842 0.00000 0.00001 -0.00001 0.00000 2.02842 R2 2.02718 0.00000 -0.00003 0.00002 -0.00002 2.02716 R3 2.48813 0.00001 0.00000 0.00000 0.00000 2.48812 R4 4.90990 -0.00002 -0.00521 -0.00176 -0.00696 4.90293 R5 2.03489 0.00000 -0.00002 0.00002 0.00000 2.03488 R6 2.86414 0.00000 -0.00002 -0.00001 -0.00003 2.86411 R7 2.05159 0.00000 0.00002 0.00001 0.00002 2.05162 R8 2.05616 0.00000 -0.00001 0.00001 0.00000 2.05615 R9 2.92101 -0.00001 -0.00002 0.00002 0.00000 2.92101 R10 2.04937 0.00000 -0.00002 0.00001 0.00000 2.04937 R11 2.05111 0.00000 0.00002 -0.00001 0.00000 2.05111 R12 2.85480 0.00000 -0.00004 0.00000 -0.00005 2.85475 R13 2.03086 0.00000 -0.00002 0.00000 -0.00001 2.03085 R14 2.48756 0.00001 0.00004 -0.00002 0.00002 2.48758 R15 2.03111 0.00000 0.00001 0.00000 0.00000 2.03112 R16 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.02344 0.00000 -0.00004 0.00006 0.00001 2.02345 A2 2.11410 0.00000 0.00006 0.00001 0.00006 2.11416 A3 2.14565 0.00000 -0.00002 -0.00006 -0.00008 2.14557 A4 1.67390 -0.00001 0.00170 0.00050 0.00221 1.67611 A5 2.06986 0.00000 0.00005 0.00001 0.00006 2.06991 A6 2.22055 0.00000 -0.00011 0.00007 -0.00003 2.22052 A7 1.99244 -0.00001 0.00006 -0.00008 -0.00002 1.99242 A8 1.89861 0.00000 0.00000 -0.00003 -0.00004 1.89857 A9 1.88192 0.00001 0.00002 0.00004 0.00004 1.88195 A10 2.02196 -0.00001 0.00001 -0.00001 0.00004 2.02200 A11 1.85964 0.00000 0.00002 -0.00002 0.00001 1.85965 A12 1.89335 0.00000 -0.00004 0.00005 0.00000 1.89335 A13 1.90185 0.00000 0.00000 -0.00003 -0.00004 1.90181 A14 1.89669 0.00000 -0.00005 0.00002 -0.00004 1.89665 A15 1.91084 0.00000 0.00003 -0.00005 -0.00001 1.91082 A16 1.95434 -0.00001 -0.00003 0.00003 0.00000 1.95435 A17 1.86898 0.00000 -0.00001 0.00002 0.00001 1.86899 A18 1.90616 0.00000 -0.00005 0.00003 -0.00003 1.90613 A19 1.92464 0.00001 0.00010 -0.00004 0.00006 1.92471 A20 2.02279 0.00001 0.00026 -0.00011 0.00018 2.02297 A21 2.16973 0.00000 -0.00013 0.00007 -0.00008 2.16964 A22 2.09052 0.00000 -0.00012 0.00005 -0.00010 2.09042 A23 1.83183 0.00000 0.00058 0.00037 0.00102 1.83285 A24 2.12884 0.00000 0.00001 0.00001 0.00001 2.12886 A25 2.12521 0.00000 0.00004 -0.00003 0.00001 2.12523 A26 2.02913 0.00000 -0.00005 0.00002 -0.00002 2.02910 D1 2.18706 0.00000 0.00014 0.00007 0.00018 2.18724 D2 -0.95726 0.00000 0.00011 0.00018 0.00025 -0.95702 D3 0.00230 0.00000 -0.00001 0.00006 0.00004 0.00234 D4 3.11432 0.00000 0.00011 0.00000 0.00009 3.11440 D5 -3.13643 0.00000 0.00002 -0.00005 -0.00003 -3.13645 D6 -0.02441 0.00000 0.00014 -0.00011 0.00002 -0.02440 D7 1.80937 0.00000 -0.00181 -0.00033 -0.00214 1.80723 D8 2.38692 0.00000 -0.00175 -0.00040 -0.00214 2.38478 D9 -1.88607 0.00000 -0.00172 -0.00042 -0.00214 -1.88820 D10 0.24946 0.00000 -0.00170 -0.00044 -0.00213 0.24733 D11 -0.78313 0.00000 -0.00164 -0.00046 -0.00210 -0.78523 D12 1.22706 0.00000 -0.00161 -0.00048 -0.00209 1.22497 D13 -2.92059 0.00000 -0.00159 -0.00050 -0.00209 -2.92268 D14 -2.93517 0.00000 -0.00007 0.00005 -0.00001 -2.93518 D15 -0.89929 0.00000 -0.00009 0.00006 -0.00003 -0.89931 D16 1.24090 0.00000 0.00005 -0.00001 0.00005 1.24094 D17 1.20778 0.00000 -0.00004 0.00006 0.00002 1.20780 D18 -3.03952 0.00000 -0.00006 0.00007 0.00000 -3.03952 D19 -0.89934 0.00000 0.00007 0.00000 0.00008 -0.89927 D20 -0.81023 0.00000 -0.00004 0.00007 0.00003 -0.81019 D21 1.22566 0.00000 -0.00006 0.00007 0.00002 1.22567 D22 -2.91735 0.00000 0.00007 0.00000 0.00009 -2.91726 D23 -1.00747 -0.00001 -0.00093 -0.00003 -0.00098 -1.00844 D24 2.11535 0.00000 -0.00100 0.00013 -0.00088 2.11447 D25 -3.10909 0.00000 -0.00081 -0.00009 -0.00091 -3.11000 D26 0.01373 0.00000 -0.00088 0.00007 -0.00081 0.01292 D27 1.12485 -0.00001 -0.00084 -0.00011 -0.00095 1.12390 D28 -2.03552 0.00000 -0.00091 0.00006 -0.00085 -2.03637 D29 -0.33257 0.00000 0.00101 0.00001 0.00098 -0.33159 D30 2.82689 0.00000 0.00107 -0.00015 0.00088 2.82778 D31 0.01340 0.00000 0.00011 -0.00006 0.00005 0.01345 D32 -3.12929 0.00000 0.00005 -0.00006 -0.00001 -3.12929 D33 3.13553 0.00000 0.00005 0.00011 0.00016 3.13569 D34 -0.00715 0.00000 -0.00001 0.00011 0.00010 -0.00706 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004020 0.001800 NO RMS Displacement 0.001065 0.001200 YES Predicted change in Energy=-4.073309D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855443 -0.293428 -1.449881 2 1 0 2.414983 -1.164558 -1.733116 3 1 0 1.080172 -0.448997 -0.724971 4 6 0 2.118679 0.885078 -1.974684 5 1 0 2.910216 0.960757 -2.700817 6 6 0 1.400188 2.191403 -1.701930 7 1 0 2.138543 2.978915 -1.586467 8 1 0 0.816218 2.441171 -2.585382 9 6 0 0.472079 2.204865 -0.465917 10 1 0 -0.134427 3.103353 -0.496973 11 1 0 -0.207263 1.359723 -0.514120 12 6 0 1.252396 2.176257 0.827299 13 1 0 1.916156 1.341043 0.956822 14 6 0 1.176949 3.102014 1.760096 15 1 0 0.529410 3.954570 1.664806 16 1 0 1.759318 3.046183 2.660137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073395 0.000000 3 H 1.072726 1.819369 0.000000 4 C 1.316658 2.084984 2.102388 0.000000 5 H 2.061642 2.387188 3.039808 1.076813 0.000000 6 C 2.538734 3.506174 2.833473 1.515622 2.189167 7 H 3.287405 4.155273 3.689567 2.129615 2.431094 8 H 3.138054 4.035306 3.447300 2.119147 2.567057 9 C 3.020488 4.090683 2.734935 2.594129 3.533708 10 H 4.050399 5.122754 3.761174 3.490109 4.326372 11 H 2.804160 3.838505 2.230116 2.787210 3.828772 12 C 3.412999 4.366736 3.054696 3.204481 4.083309 13 H 2.909880 3.709802 2.594521 2.973659 3.809343 14 C 4.721582 5.651452 4.335275 4.444125 5.242990 15 H 5.431862 6.427032 5.040414 5.019307 5.804293 16 H 5.296648 6.120532 4.912889 5.126508 5.866293 6 7 8 9 10 6 C 0.000000 7 H 1.085668 0.000000 8 H 1.088068 1.742281 0.000000 9 C 1.545734 2.152182 2.160186 0.000000 10 H 2.153745 2.523663 2.388234 1.084479 0.000000 11 H 2.164828 3.045409 2.550915 1.085400 1.745235 12 C 2.533588 2.693656 3.450626 1.510669 2.129901 13 H 2.838714 3.033216 3.868767 2.203573 3.069877 14 C 3.586736 3.484150 4.410218 2.501370 2.610377 15 H 3.898964 3.756593 4.520700 2.757668 2.416306 16 H 4.459512 4.264033 5.363855 3.483821 3.681966 11 12 13 14 15 11 H 0.000000 12 C 2.144000 0.000000 13 H 2.583200 1.074680 0.000000 14 C 3.181773 1.316370 2.071883 0.000000 15 H 3.467511 2.094403 3.042175 1.074820 0.000000 16 H 4.097254 2.091180 2.415240 1.073472 1.824425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038557 -0.992510 0.233748 2 1 0 -2.896266 -1.597693 0.009549 3 1 0 -1.404754 -1.350547 1.021684 4 6 0 -1.798673 0.120117 -0.428147 5 1 0 -2.484500 0.416633 -1.203548 6 6 0 -0.655845 1.090636 -0.206457 7 1 0 -0.254550 1.384369 -1.171526 8 1 0 -1.066491 1.991168 0.245544 9 6 0 0.506977 0.573537 0.670896 10 1 0 1.147671 1.410341 0.926563 11 1 0 0.110831 0.179294 1.601343 12 6 0 1.324810 -0.480271 -0.038158 13 1 0 0.785852 -1.349348 -0.368561 14 6 0 2.614774 -0.379819 -0.280502 15 1 0 3.187111 0.475682 0.028993 16 1 0 3.154179 -1.150047 -0.798318 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3712090 1.9583063 1.7378794 Standard basis: 3-21G (6D, 7F) There are 74 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. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2049272528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615750 A.U. after 8 cycles Convg = 0.6087D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001112 -0.000010929 0.000002495 2 1 0.000003520 0.000001844 0.000002121 3 1 -0.000007734 -0.000000805 0.000004320 4 6 -0.000012985 0.000007872 0.000001859 5 1 0.000001540 0.000004221 -0.000000494 6 6 0.000004664 0.000003760 0.000004343 7 1 -0.000002586 0.000003649 -0.000002537 8 1 0.000002476 0.000000260 -0.000003415 9 6 0.000009290 -0.000014030 -0.000011397 10 1 0.000001193 -0.000000447 -0.000000361 11 1 -0.000000318 -0.000003449 -0.000003049 12 6 -0.000001293 0.000010457 0.000021159 13 1 -0.000002261 -0.000004526 -0.000017665 14 6 0.000002742 0.000005312 0.000003316 15 1 0.000000802 -0.000001554 -0.000001190 16 1 -0.000000162 -0.000001634 0.000000496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021159 RMS 0.000006401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012087 RMS 0.000004231 Search for a local minimum. Step number 25 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 DE= -4.35D-08 DEPred=-4.07D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.63D-03 DXMaxT set to 2.39D+00 ITU= 0 0 0 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 1 0 Eigenvalues --- 0.00106 0.00155 0.00376 0.01231 0.01607 Eigenvalues --- 0.01883 0.02288 0.02666 0.02730 0.03636 Eigenvalues --- 0.03851 0.05152 0.05275 0.05549 0.08191 Eigenvalues --- 0.09371 0.09855 0.11408 0.12489 0.13824 Eigenvalues --- 0.15950 0.16022 0.16141 0.16688 0.18692 Eigenvalues --- 0.21072 0.22605 0.27709 0.28432 0.30406 Eigenvalues --- 0.34678 0.36561 0.37182 0.37219 0.37241 Eigenvalues --- 0.37245 0.37272 0.37383 0.37622 0.38486 Eigenvalues --- 0.57469 0.65208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.16682900D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87769 0.27641 -0.07555 -0.04868 -0.02986 Iteration 1 RMS(Cart)= 0.00027165 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R2 2.02716 0.00000 0.00001 0.00000 0.00001 2.02717 R3 2.48812 0.00001 0.00002 0.00000 0.00001 2.48814 R4 4.90293 0.00000 0.00058 -0.00020 0.00038 4.90332 R5 2.03488 0.00000 0.00000 0.00000 0.00000 2.03488 R6 2.86411 -0.00001 0.00000 -0.00001 -0.00001 2.86410 R7 2.05162 0.00000 0.00000 0.00000 0.00000 2.05161 R8 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R9 2.92101 -0.00001 -0.00003 -0.00001 -0.00004 2.92097 R10 2.04937 0.00000 0.00000 0.00000 0.00000 2.04936 R11 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R12 2.85475 0.00001 0.00001 0.00002 0.00003 2.85478 R13 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R14 2.48758 0.00000 0.00000 0.00000 0.00000 2.48758 R15 2.03112 0.00000 0.00000 0.00000 0.00000 2.03111 R16 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.02345 0.00000 0.00000 0.00001 0.00001 2.02346 A2 2.11416 0.00000 0.00000 -0.00001 -0.00001 2.11415 A3 2.14557 0.00000 0.00000 0.00000 0.00000 2.14558 A4 1.67611 -0.00001 -0.00053 0.00000 -0.00053 1.67557 A5 2.06991 0.00000 0.00002 -0.00001 0.00001 2.06992 A6 2.22052 0.00001 -0.00005 0.00004 -0.00001 2.22050 A7 1.99242 -0.00001 0.00003 -0.00002 0.00001 1.99243 A8 1.89857 0.00001 0.00002 0.00002 0.00004 1.89861 A9 1.88195 0.00000 0.00003 -0.00002 0.00001 1.88196 A10 2.02200 -0.00001 -0.00009 -0.00001 -0.00010 2.02190 A11 1.85965 0.00000 0.00000 -0.00001 -0.00001 1.85963 A12 1.89335 0.00000 0.00002 0.00000 0.00002 1.89337 A13 1.90181 0.00001 0.00003 0.00002 0.00005 1.90186 A14 1.89665 0.00000 0.00004 0.00000 0.00004 1.89668 A15 1.91082 0.00000 0.00000 -0.00001 -0.00001 1.91081 A16 1.95435 0.00000 -0.00003 -0.00001 -0.00005 1.95430 A17 1.86899 0.00000 0.00000 0.00001 0.00000 1.86900 A18 1.90613 0.00000 0.00001 0.00000 0.00001 1.90614 A19 1.92471 0.00000 -0.00001 0.00002 0.00001 1.92472 A20 2.02297 -0.00001 -0.00006 -0.00003 -0.00009 2.02288 A21 2.16964 0.00001 0.00002 0.00002 0.00004 2.16968 A22 2.09042 0.00000 0.00004 0.00001 0.00005 2.09047 A23 1.83285 0.00001 -0.00027 0.00010 -0.00017 1.83268 A24 2.12886 0.00000 0.00000 -0.00001 -0.00001 2.12885 A25 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A26 2.02910 0.00000 0.00000 0.00002 0.00001 2.02912 D1 2.18724 0.00000 -0.00013 -0.00009 -0.00021 2.18702 D2 -0.95702 0.00000 -0.00017 -0.00002 -0.00019 -0.95720 D3 0.00234 0.00000 -0.00002 0.00004 0.00003 0.00237 D4 3.11440 0.00000 0.00001 0.00009 0.00011 3.11451 D5 -3.13645 0.00000 0.00002 -0.00003 0.00000 -3.13646 D6 -0.02440 0.00000 0.00005 0.00002 0.00008 -0.02432 D7 1.80723 0.00001 0.00090 -0.00009 0.00080 1.80803 D8 2.38478 0.00000 0.00027 0.00001 0.00029 2.38507 D9 -1.88820 0.00000 0.00029 0.00000 0.00029 -1.88791 D10 0.24733 0.00000 0.00030 0.00000 0.00030 0.24763 D11 -0.78523 0.00000 0.00030 0.00006 0.00036 -0.78487 D12 1.22497 0.00000 0.00032 0.00005 0.00037 1.22534 D13 -2.92268 0.00000 0.00032 0.00005 0.00038 -2.92231 D14 -2.93518 0.00000 -0.00006 -0.00005 -0.00012 -2.93529 D15 -0.89931 0.00000 -0.00005 -0.00005 -0.00010 -0.89941 D16 1.24094 0.00000 -0.00008 -0.00005 -0.00013 1.24082 D17 1.20780 0.00000 -0.00004 -0.00007 -0.00011 1.20768 D18 -3.03952 0.00000 -0.00002 -0.00007 -0.00010 -3.03962 D19 -0.89927 0.00000 -0.00006 -0.00007 -0.00012 -0.89939 D20 -0.81019 0.00000 -0.00007 -0.00007 -0.00014 -0.81033 D21 1.22567 0.00000 -0.00005 -0.00007 -0.00012 1.22555 D22 -2.91726 0.00000 -0.00008 -0.00007 -0.00015 -2.91741 D23 -1.00844 0.00000 0.00055 -0.00009 0.00046 -1.00798 D24 2.11447 -0.00001 0.00050 -0.00012 0.00038 2.11485 D25 -3.11000 0.00000 0.00052 -0.00008 0.00044 -3.10956 D26 0.01292 0.00000 0.00046 -0.00011 0.00035 0.01327 D27 1.12390 0.00000 0.00052 -0.00010 0.00042 1.12432 D28 -2.03637 0.00000 0.00047 -0.00013 0.00033 -2.03604 D29 -0.33159 -0.00001 -0.00066 0.00009 -0.00057 -0.33216 D30 2.82778 -0.00001 -0.00061 0.00012 -0.00049 2.82729 D31 0.01345 0.00000 0.00000 0.00003 0.00003 0.01348 D32 -3.12929 0.00000 0.00001 -0.00002 -0.00001 -3.12930 D33 3.13569 0.00000 -0.00006 0.00000 -0.00006 3.13563 D34 -0.00706 0.00000 -0.00004 -0.00006 -0.00010 -0.00716 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000890 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-7.160213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0727 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(3,13) 2.5945 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5156 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0881 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0854 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9352 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1324 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.9322 -DE/DX = 0.0 ! ! A4 A(1,3,13) 96.0338 -DE/DX = 0.0 ! ! A5 A(1,4,5) 118.5972 -DE/DX = 0.0 ! ! A6 A(1,4,6) 127.2262 -DE/DX = 0.0 ! ! A7 A(5,4,6) 114.1575 -DE/DX = 0.0 ! ! A8 A(4,6,7) 108.7802 -DE/DX = 0.0 ! ! A9 A(4,6,8) 107.828 -DE/DX = 0.0 ! ! A10 A(4,6,9) 115.852 -DE/DX = 0.0 ! ! A11 A(7,6,8) 106.5498 -DE/DX = 0.0 ! ! A12 A(7,6,9) 108.481 -DE/DX = 0.0 ! ! A13 A(8,6,9) 108.9657 -DE/DX = 0.0 ! ! A14 A(6,9,10) 108.6698 -DE/DX = 0.0 ! ! A15 A(6,9,11) 109.4821 -DE/DX = 0.0 ! ! A16 A(6,9,12) 111.9758 -DE/DX = 0.0 ! ! A17 A(10,9,11) 107.0855 -DE/DX = 0.0 ! ! A18 A(10,9,12) 109.2131 -DE/DX = 0.0 ! ! A19 A(11,9,12) 110.2776 -DE/DX = 0.0 ! ! A20 A(9,12,13) 115.9077 -DE/DX = 0.0 ! ! A21 A(9,12,14) 124.3113 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.7724 -DE/DX = 0.0 ! ! A23 A(3,13,12) 105.0146 -DE/DX = 0.0 ! ! A24 A(12,14,15) 121.9745 -DE/DX = 0.0 ! ! A25 A(12,14,16) 121.7664 -DE/DX = 0.0 ! ! A26 A(15,14,16) 116.2591 -DE/DX = 0.0 ! ! D1 D(2,1,3,13) 125.3195 -DE/DX = 0.0 ! ! D2 D(4,1,3,13) -54.8329 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 0.1342 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 178.4421 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -179.7056 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -1.3978 -DE/DX = 0.0 ! ! D7 D(1,3,13,12) 103.5467 -DE/DX = 0.0 ! ! D8 D(1,4,6,7) 136.6378 -DE/DX = 0.0 ! ! D9 D(1,4,6,8) -108.186 -DE/DX = 0.0 ! ! D10 D(1,4,6,9) 14.1708 -DE/DX = 0.0 ! ! D11 D(5,4,6,7) -44.9905 -DE/DX = 0.0 ! ! D12 D(5,4,6,8) 70.1857 -DE/DX = 0.0 ! ! D13 D(5,4,6,9) -167.4575 -DE/DX = 0.0 ! ! D14 D(4,6,9,10) -168.1733 -DE/DX = 0.0 ! ! D15 D(4,6,9,11) -51.5267 -DE/DX = 0.0 ! ! D16 D(4,6,9,12) 71.1009 -DE/DX = 0.0 ! ! D17 D(7,6,9,10) 69.2017 -DE/DX = 0.0 ! ! D18 D(7,6,9,11) -174.1517 -DE/DX = 0.0 ! ! D19 D(7,6,9,12) -51.5241 -DE/DX = 0.0 ! ! D20 D(8,6,9,10) -46.4207 -DE/DX = 0.0 ! ! D21 D(8,6,9,11) 70.2259 -DE/DX = 0.0 ! ! D22 D(8,6,9,12) -167.1465 -DE/DX = 0.0 ! ! D23 D(6,9,12,13) -57.7796 -DE/DX = 0.0 ! ! D24 D(6,9,12,14) 121.1502 -DE/DX = 0.0 ! ! D25 D(10,9,12,13) -178.1897 -DE/DX = 0.0 ! ! D26 D(10,9,12,14) 0.7401 -DE/DX = 0.0 ! ! D27 D(11,9,12,13) 64.3947 -DE/DX = 0.0 ! ! D28 D(11,9,12,14) -116.6755 -DE/DX = 0.0 ! ! D29 D(9,12,13,3) -18.9988 -DE/DX = 0.0 ! ! D30 D(14,12,13,3) 162.0196 -DE/DX = 0.0 ! ! D31 D(9,12,14,15) 0.7708 -DE/DX = 0.0 ! ! D32 D(9,12,14,16) -179.2954 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) 179.6617 -DE/DX = 0.0 ! ! D34 D(13,12,14,16) -0.4044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.855443 -0.293428 -1.449881 2 1 0 2.414983 -1.164558 -1.733116 3 1 0 1.080172 -0.448997 -0.724971 4 6 0 2.118679 0.885078 -1.974684 5 1 0 2.910216 0.960757 -2.700817 6 6 0 1.400188 2.191403 -1.701930 7 1 0 2.138543 2.978915 -1.586467 8 1 0 0.816218 2.441171 -2.585382 9 6 0 0.472079 2.204865 -0.465917 10 1 0 -0.134427 3.103353 -0.496973 11 1 0 -0.207263 1.359723 -0.514120 12 6 0 1.252396 2.176257 0.827299 13 1 0 1.916156 1.341043 0.956822 14 6 0 1.176949 3.102014 1.760096 15 1 0 0.529410 3.954570 1.664806 16 1 0 1.759318 3.046183 2.660137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073395 0.000000 3 H 1.072726 1.819369 0.000000 4 C 1.316658 2.084984 2.102388 0.000000 5 H 2.061642 2.387188 3.039808 1.076813 0.000000 6 C 2.538734 3.506174 2.833473 1.515622 2.189167 7 H 3.287405 4.155273 3.689567 2.129615 2.431094 8 H 3.138054 4.035306 3.447300 2.119147 2.567057 9 C 3.020488 4.090683 2.734935 2.594129 3.533708 10 H 4.050399 5.122754 3.761174 3.490109 4.326372 11 H 2.804160 3.838505 2.230116 2.787210 3.828772 12 C 3.412999 4.366736 3.054696 3.204481 4.083309 13 H 2.909880 3.709802 2.594521 2.973659 3.809343 14 C 4.721582 5.651452 4.335275 4.444125 5.242990 15 H 5.431862 6.427032 5.040414 5.019307 5.804293 16 H 5.296648 6.120532 4.912889 5.126508 5.866293 6 7 8 9 10 6 C 0.000000 7 H 1.085668 0.000000 8 H 1.088068 1.742281 0.000000 9 C 1.545734 2.152182 2.160186 0.000000 10 H 2.153745 2.523663 2.388234 1.084479 0.000000 11 H 2.164828 3.045409 2.550915 1.085400 1.745235 12 C 2.533588 2.693656 3.450626 1.510669 2.129901 13 H 2.838714 3.033216 3.868767 2.203573 3.069877 14 C 3.586736 3.484150 4.410218 2.501370 2.610377 15 H 3.898964 3.756593 4.520700 2.757668 2.416306 16 H 4.459512 4.264033 5.363855 3.483821 3.681966 11 12 13 14 15 11 H 0.000000 12 C 2.144000 0.000000 13 H 2.583200 1.074680 0.000000 14 C 3.181773 1.316370 2.071883 0.000000 15 H 3.467511 2.094403 3.042175 1.074820 0.000000 16 H 4.097254 2.091180 2.415240 1.073472 1.824425 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038557 -0.992510 0.233748 2 1 0 -2.896266 -1.597693 0.009549 3 1 0 -1.404754 -1.350547 1.021684 4 6 0 -1.798673 0.120117 -0.428147 5 1 0 -2.484500 0.416633 -1.203548 6 6 0 -0.655845 1.090636 -0.206457 7 1 0 -0.254550 1.384369 -1.171526 8 1 0 -1.066491 1.991168 0.245544 9 6 0 0.506977 0.573537 0.670896 10 1 0 1.147671 1.410341 0.926563 11 1 0 0.110831 0.179294 1.601343 12 6 0 1.324810 -0.480271 -0.038158 13 1 0 0.785852 -1.349348 -0.368561 14 6 0 2.614774 -0.379819 -0.280502 15 1 0 3.187111 0.475682 0.028993 16 1 0 3.154179 -1.150047 -0.798318 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3712090 1.9583063 1.7378794 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17557 -11.17040 -11.16844 -11.16731 -11.15739 Alpha occ. eigenvalues -- -11.15443 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62568 -0.60941 Alpha occ. eigenvalues -- -0.59614 -0.55347 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46446 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18847 0.19532 0.27460 0.29111 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35588 0.37045 0.38341 Alpha virt. eigenvalues -- 0.38583 0.40856 0.41996 0.51302 0.51742 Alpha virt. eigenvalues -- 0.59878 0.62283 0.84388 0.91484 0.93317 Alpha virt. eigenvalues -- 0.96478 0.98611 1.01177 1.03130 1.05966 Alpha virt. eigenvalues -- 1.07263 1.10381 1.11514 1.12184 1.13776 Alpha virt. eigenvalues -- 1.18132 1.20422 1.30077 1.33297 1.33919 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39460 1.40807 1.43769 Alpha virt. eigenvalues -- 1.45594 1.47216 1.59950 1.64425 1.66544 Alpha virt. eigenvalues -- 1.73581 1.75849 1.99737 2.06049 2.29488 Alpha virt. eigenvalues -- 2.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213193 0.397768 0.398280 0.543320 -0.045095 -0.069927 2 H 0.397768 0.463664 -0.022116 -0.051109 -0.002687 0.002439 3 H 0.398280 -0.022116 0.465375 -0.051211 0.002263 -0.002593 4 C 0.543320 -0.051109 -0.051211 5.257796 0.403745 0.264591 5 H -0.045095 -0.002687 0.002263 0.403745 0.460180 -0.040842 6 C -0.069927 0.002439 -0.002593 0.264591 -0.040842 5.452435 7 H 0.001859 -0.000046 0.000039 -0.047594 -0.001424 0.381803 8 H -0.000074 -0.000059 0.000066 -0.049786 0.000124 0.384880 9 C -0.004263 0.000041 -0.000063 -0.071661 0.002175 0.254576 10 H -0.000040 0.000000 0.000021 0.003141 -0.000028 -0.039845 11 H 0.000831 -0.000023 0.001448 -0.002214 0.000005 -0.046593 12 C -0.000782 -0.000007 -0.000088 0.001997 -0.000076 -0.092482 13 H 0.001910 0.000034 0.000120 0.002481 -0.000002 -0.001411 14 C 0.000082 0.000000 0.000026 0.000150 0.000000 0.000545 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000034 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000075 7 8 9 10 11 12 1 C 0.001859 -0.000074 -0.004263 -0.000040 0.000831 -0.000782 2 H -0.000046 -0.000059 0.000041 0.000000 -0.000023 -0.000007 3 H 0.000039 0.000066 -0.000063 0.000021 0.001448 -0.000088 4 C -0.047594 -0.049786 -0.071661 0.003141 -0.002214 0.001997 5 H -0.001424 0.000124 0.002175 -0.000028 0.000005 -0.000076 6 C 0.381803 0.384880 0.254576 -0.039845 -0.046593 -0.092482 7 H 0.505614 -0.026780 -0.042945 -0.000655 0.003361 -0.001037 8 H -0.026780 0.502897 -0.039100 -0.002526 -0.000845 0.003913 9 C -0.042945 -0.039100 5.435304 0.396053 0.384666 0.270659 10 H -0.000655 -0.002526 0.396053 0.491213 -0.023893 -0.051096 11 H 0.003361 -0.000845 0.384666 -0.023893 0.507657 -0.047946 12 C -0.001037 0.003913 0.270659 -0.051096 -0.047946 5.292485 13 H 0.000056 0.000018 -0.037745 0.002104 -0.000477 0.396228 14 C 0.000798 -0.000017 -0.080322 0.001763 0.000436 0.543234 15 H 0.000054 -0.000002 -0.001778 0.002424 0.000082 -0.054722 16 H -0.000012 0.000001 0.002684 0.000067 -0.000063 -0.051674 13 14 15 16 1 C 0.001910 0.000082 0.000000 0.000000 2 H 0.000034 0.000000 0.000000 0.000000 3 H 0.000120 0.000026 0.000000 0.000000 4 C 0.002481 0.000150 -0.000001 0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.001411 0.000545 0.000034 -0.000075 7 H 0.000056 0.000798 0.000054 -0.000012 8 H 0.000018 -0.000017 -0.000002 0.000001 9 C -0.037745 -0.080322 -0.001778 0.002684 10 H 0.002104 0.001763 0.002424 0.000067 11 H -0.000477 0.000436 0.000082 -0.000063 12 C 0.396228 0.543234 -0.054722 -0.051674 13 H 0.440920 -0.039360 0.002184 -0.001927 14 C -0.039360 5.197659 0.399621 0.396614 15 H 0.002184 0.399621 0.472491 -0.021929 16 H -0.001927 0.396614 -0.021929 0.467616 Mulliken atomic charges: 1 1 C -0.437062 2 H 0.212100 3 H 0.208434 4 C -0.203649 5 H 0.221660 6 C -0.447534 7 H 0.226909 8 H 0.227289 9 C -0.468281 10 H 0.221298 11 H 0.223567 12 C -0.208606 13 H 0.234865 14 C -0.421230 15 H 0.201543 16 H 0.208697 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016528 4 C 0.018011 6 C 0.006664 9 C -0.023417 12 C 0.026259 14 C -0.010990 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.6596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2278 Y= 0.3783 Z= -0.0425 Tot= 0.4437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7178 YY= -37.6405 ZZ= -40.0141 XY= 0.8769 XZ= 0.6984 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0730 YY= 1.1503 ZZ= -1.2233 XY= 0.8769 XZ= 0.6984 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4400 YYY= 0.5148 ZZZ= 0.6900 XYY= -1.0232 XXY= -1.1161 XXZ= -6.7551 XZZ= -2.3329 YZZ= 0.7204 YYZ= 0.3027 XYZ= 4.2552 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1327 YYYY= -195.5242 ZZZZ= -100.8734 XXXY= 13.6565 XXXZ= 6.6412 YYYX= 2.3325 YYYZ= 2.2287 ZZZX= 2.7108 ZZZY= -2.5322 XXYY= -146.2821 XXZZ= -145.7732 YYZZ= -49.1452 XXYZ= 6.1480 YYXZ= -3.9332 ZZXY= -1.4534 N-N= 2.192049272528D+02 E-N=-9.765975951752D+02 KE= 2.312731137800D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|JA2209|08-Feb-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,1.8554427076,-0. 2934280288,-1.4498808909|H,2.4149833298,-1.1645584364,-1.7331163922|H, 1.0801722168,-0.4489972834,-0.7249712426|C,2.1186787778,0.8850777861,- 1.9746842179|H,2.9102158146,0.9607568465,-2.7008171878|C,1.4001876726, 2.1914026974,-1.7019296778|H,2.1385433599,2.9789147448,-1.5864668953|H ,0.8162179154,2.4411714425,-2.5853818397|C,0.4720790761,2.2048646818,- 0.4659168571|H,-0.1344265051,3.1033531462,-0.4969726188|H,-0.207262505 9,1.3597231773,-0.5141195967|C,1.2523962845,2.1762573383,0.8272991506| H,1.916155775,1.3410425499,0.9568220341|C,1.1769491745,3.1020144729,1. 7600963424|H,0.52940953,3.9545697609,1.6648056372|H,1.7593176863,3.046 182594,2.6601367826||Version=IA32W-G09RevB.01|State=1-A|HF=-231.689615 7|RMSD=6.087e-009|RMSF=6.401e-006|Dipole=-0.0061608,0.0601358,-0.16375 71|Quadrupole=-0.4478174,0.7039386,-0.2561212,-0.9332219,-0.2803349,-0 .3809223|PG=C01 [X(C6H10)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 13:19:37 2012.