Entering Link 1 = C:\G09W\l1.exe PID= 1816. 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 09-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs16.cc.ic.ac.uk\sp4109\Desktop\Computational Labs\Module 3\Cope\new\ga uche6_sp4109.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 0.65966 0.91644 0.48215 C -0.70284 0.95821 -0.26256 H 0.51531 0.48283 1.46471 H 1.01009 1.93638 0.6158 H -1.36273 1.65965 0.23583 H -0.53599 1.32601 -1.27193 C 1.69703 0.13551 -0.28715 C 2.68291 -0.54863 0.25426 H 1.58863 0.15751 -1.35872 H 3.3924 -1.08894 -0.34325 H 2.82272 -0.59379 1.31864 C -1.35246 -0.40206 -0.31716 C -1.01149 -1.42289 0.44068 H -2.1341 -0.51357 -1.04683 H -1.49889 -2.37579 0.35823 H -0.23173 -1.34967 1.17677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 estimate D2E/DX2 ! ! R2 R(1,3) 1.0836 estimate D2E/DX2 ! ! R3 R(1,4) 1.0867 estimate D2E/DX2 ! ! R4 R(1,7) 1.5092 estimate D2E/DX2 ! ! R5 R(2,5) 1.0844 estimate D2E/DX2 ! ! R6 R(2,6) 1.0872 estimate D2E/DX2 ! ! R7 R(2,12) 1.5084 estimate D2E/DX2 ! ! R8 R(7,8) 1.3165 estimate D2E/DX2 ! ! R9 R(7,9) 1.0773 estimate D2E/DX2 ! ! R10 R(8,10) 1.0735 estimate D2E/DX2 ! ! R11 R(8,11) 1.0745 estimate D2E/DX2 ! ! R12 R(12,13) 1.3163 estimate D2E/DX2 ! ! R13 R(12,14) 1.0751 estimate D2E/DX2 ! ! R14 R(13,15) 1.0735 estimate D2E/DX2 ! ! R15 R(13,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.186 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4563 estimate D2E/DX2 ! ! A3 A(2,1,7) 111.8667 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.8783 estimate D2E/DX2 ! ! A5 A(3,1,7) 110.285 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.0674 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.3198 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.6392 estimate D2E/DX2 ! ! A9 A(1,2,12) 111.7692 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.5336 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.7483 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.7289 estimate D2E/DX2 ! ! A13 A(1,7,8) 125.03 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.2961 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.673 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8443 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.781 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.3744 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.5384 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.5448 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9103 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.7745 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.9637 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2617 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 67.0394 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -175.8851 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -54.6659 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -50.2708 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 66.8048 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -171.9761 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -170.6043 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -53.5288 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 67.6904 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -149.42 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 30.2427 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -27.6937 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 151.969 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 90.6038 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -89.7335 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 16.27 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -162.7981 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -105.188 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 75.7439 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 136.8557 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -42.2124 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.849 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.3464 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.2 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.9954 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -179.4362 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.6512 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.4062 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.6811 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659658 0.916437 0.482154 2 6 0 -0.702838 0.958209 -0.262557 3 1 0 0.515314 0.482830 1.464707 4 1 0 1.010088 1.936377 0.615803 5 1 0 -1.362733 1.659652 0.235827 6 1 0 -0.535991 1.326013 -1.271930 7 6 0 1.697033 0.135506 -0.287146 8 6 0 2.682914 -0.548627 0.254258 9 1 0 1.588630 0.157509 -1.358717 10 1 0 3.392395 -1.088936 -0.343248 11 1 0 2.822718 -0.593794 1.318639 12 6 0 -1.352463 -0.402058 -0.317160 13 6 0 -1.011491 -1.422893 0.440679 14 1 0 -2.134105 -0.513567 -1.046831 15 1 0 -1.498893 -2.375794 0.358229 16 1 0 -0.231729 -1.349668 1.176772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553298 0.000000 3 H 1.083633 2.166407 0.000000 4 H 1.086711 2.159269 1.754490 0.000000 5 H 2.168666 1.084375 2.534189 2.418933 0.000000 6 H 2.161976 1.087176 3.050472 2.515241 1.751613 7 C 1.509245 2.537090 2.141514 2.128460 3.458133 8 C 2.508368 3.741787 2.688416 3.017334 4.609132 9 H 2.197218 2.663365 3.038020 2.719892 3.675534 10 H 3.488647 4.579111 3.743895 3.968335 5.522799 11 H 2.767549 4.163945 2.550406 3.190825 4.875294 12 C 2.534948 1.508417 2.728858 3.452585 2.134608 13 C 2.875226 2.501890 2.647932 3.924556 3.109248 14 H 3.491105 2.197665 3.784184 4.318857 2.638770 15 H 3.938715 3.483483 3.667840 4.995612 4.039597 16 H 2.532251 2.760418 1.999757 3.557371 3.349710 6 7 8 9 10 6 H 0.000000 7 C 2.715419 0.000000 8 C 4.025528 1.316480 0.000000 9 H 2.426303 1.077265 2.073108 0.000000 10 H 4.703897 2.092047 1.073458 2.416273 0.000000 11 H 4.655924 2.092269 1.074472 3.042312 1.825258 12 C 2.136456 3.096659 4.078268 3.169855 4.794388 13 C 3.273472 3.208494 3.801016 3.534986 4.485563 14 H 2.447181 3.959297 4.989763 3.795572 5.600739 15 H 4.157881 4.115468 4.564741 4.347220 5.106150 16 H 3.639779 2.840584 3.160355 3.466121 3.938618 11 12 13 14 15 11 H 0.000000 12 C 4.488288 0.000000 13 C 4.019872 1.316315 0.000000 14 H 5.492902 1.075090 2.073601 0.000000 15 H 4.772235 2.091225 1.073489 2.417763 0.000000 16 H 3.149780 2.094240 1.074813 3.043437 1.824459 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403455 -0.873291 0.545753 2 6 0 1.001093 -1.096814 -0.078760 3 1 0 -0.301307 -0.287181 1.451458 4 1 0 -0.816302 -1.840632 0.819156 5 1 0 1.587896 -1.731617 0.575883 6 1 0 0.881836 -1.621679 -1.023349 7 6 0 -1.344170 -0.189876 -0.416442 8 6 0 -2.325481 0.616311 -0.069726 9 1 0 -1.166467 -0.396181 -1.458728 10 1 0 -2.963800 1.077841 -0.799007 11 1 0 -2.532748 0.845541 0.959343 12 6 0 1.725119 0.206426 -0.308262 13 6 0 1.390163 1.353509 0.243728 14 1 0 2.558177 0.160793 -0.986311 15 1 0 1.932491 2.257675 0.041882 16 1 0 0.560613 1.437847 0.921930 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8168684 2.4260279 1.9402833 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 222.4740777138 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) = -231.686155663 A.U. after 12 cycles Convg = 0.4693D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17042 -11.16954 -11.16919 -11.16675 -11.15350 Alpha occ. eigenvalues -- -11.15273 -1.10265 -1.04518 -0.97278 -0.87480 Alpha occ. eigenvalues -- -0.76437 -0.73507 -0.66035 -0.63131 -0.61732 Alpha occ. eigenvalues -- -0.58052 -0.54667 -0.54007 -0.49176 -0.47566 Alpha occ. eigenvalues -- -0.46370 -0.36754 -0.34914 Alpha virt. eigenvalues -- 0.18845 0.19586 0.27715 0.28633 0.30422 Alpha virt. eigenvalues -- 0.32377 0.34734 0.36031 0.36879 0.38043 Alpha virt. eigenvalues -- 0.39095 0.40892 0.42912 0.51359 0.52176 Alpha virt. eigenvalues -- 0.59044 0.62156 0.88173 0.89911 0.92394 Alpha virt. eigenvalues -- 0.96227 0.96630 1.02245 1.02742 1.05394 Alpha virt. eigenvalues -- 1.08798 1.09920 1.11677 1.13177 1.15377 Alpha virt. eigenvalues -- 1.19793 1.23973 1.30763 1.33236 1.35350 Alpha virt. eigenvalues -- 1.36814 1.38391 1.38838 1.40582 1.43566 Alpha virt. eigenvalues -- 1.45492 1.49390 1.57904 1.64085 1.65100 Alpha virt. eigenvalues -- 1.74731 1.77930 2.02967 2.07289 2.25407 Alpha virt. eigenvalues -- 2.57104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.461133 0.264032 0.391257 0.389030 -0.038744 -0.043103 2 C 0.264032 5.438437 -0.039639 -0.042191 0.388509 0.385939 3 H 0.391257 -0.039639 0.499327 -0.023648 -0.001471 0.003167 4 H 0.389030 -0.042191 -0.023648 0.492895 -0.001517 -0.001289 5 H -0.038744 0.388509 -0.001471 -0.001517 0.494250 -0.026528 6 H -0.043103 0.385939 0.003167 -0.001289 -0.026528 0.515416 7 C 0.258686 -0.085784 -0.050305 -0.047845 0.003525 -0.002074 8 C -0.080532 0.002189 0.000744 -0.001103 -0.000041 0.000072 9 H -0.041429 -0.002773 0.002139 0.001160 0.000037 0.002640 10 H 0.002556 -0.000071 0.000030 -0.000060 0.000000 0.000000 11 H -0.001471 0.000010 0.001604 0.000242 0.000001 0.000003 12 C -0.082122 0.260722 -0.002702 0.003646 -0.046473 -0.048343 13 C -0.010254 -0.078697 -0.000096 0.000077 -0.000020 0.002156 14 H 0.002414 -0.039625 -0.000003 -0.000029 0.000308 -0.001627 15 H 0.000089 0.002639 -0.000006 0.000000 -0.000058 -0.000046 16 H -0.003089 -0.003586 0.000750 0.000188 0.000134 0.000037 7 8 9 10 11 12 1 C 0.258686 -0.080532 -0.041429 0.002556 -0.001471 -0.082122 2 C -0.085784 0.002189 -0.002773 -0.000071 0.000010 0.260722 3 H -0.050305 0.000744 0.002139 0.000030 0.001604 -0.002702 4 H -0.047845 -0.001103 0.001160 -0.000060 0.000242 0.003646 5 H 0.003525 -0.000041 0.000037 0.000000 0.000001 -0.046473 6 H -0.002074 0.000072 0.002640 0.000000 0.000003 -0.048343 7 C 5.270145 0.549946 0.399539 -0.050427 -0.056671 0.003078 8 C 0.549946 5.197905 -0.039551 0.396975 0.401058 -0.000148 9 H 0.399539 -0.039551 0.455427 -0.002193 0.002305 0.000669 10 H -0.050427 0.396975 -0.002193 0.465732 -0.021791 0.000002 11 H -0.056671 0.401058 0.002305 -0.021791 0.474479 -0.000002 12 C 0.003078 -0.000148 0.000669 0.000002 -0.000002 5.278858 13 C -0.002083 -0.000931 0.000179 0.000011 -0.000022 0.545671 14 H -0.000094 0.000001 -0.000046 0.000000 0.000000 0.404420 15 H -0.000012 0.000003 0.000001 0.000000 0.000000 -0.050028 16 H 0.000488 0.001129 0.000046 -0.000001 0.000129 -0.051901 13 14 15 16 1 C -0.010254 0.002414 0.000089 -0.003089 2 C -0.078697 -0.039625 0.002639 -0.003586 3 H -0.000096 -0.000003 -0.000006 0.000750 4 H 0.000077 -0.000029 0.000000 0.000188 5 H -0.000020 0.000308 -0.000058 0.000134 6 H 0.002156 -0.001627 -0.000046 0.000037 7 C -0.002083 -0.000094 -0.000012 0.000488 8 C -0.000931 0.000001 0.000003 0.001129 9 H 0.000179 -0.000046 0.000001 0.000046 10 H 0.000011 0.000000 0.000000 -0.000001 11 H -0.000022 0.000000 0.000000 0.000129 12 C 0.545671 0.404420 -0.050028 -0.051901 13 C 5.206267 -0.041967 0.396744 0.399264 14 H -0.041967 0.456485 -0.002416 0.002111 15 H 0.396744 -0.002416 0.464290 -0.021424 16 H 0.399264 0.002111 -0.021424 0.460158 Mulliken atomic charges: 1 1 C -0.468453 2 C -0.450111 3 H 0.218852 4 H 0.230443 5 H 0.228087 6 H 0.213579 7 C -0.190111 8 C -0.427714 9 H 0.221851 10 H 0.209237 11 H 0.200126 12 C -0.215348 13 C -0.416297 14 H 0.220068 15 H 0.210225 16 H 0.215566 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019158 2 C -0.008445 7 C 0.031739 8 C -0.018351 12 C 0.004720 13 C 0.009494 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 687.3608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2340 Y= -0.4127 Z= -0.0106 Tot= 0.4745 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7946 YY= -38.3019 ZZ= -38.1154 XY= -1.3110 XZ= -1.3414 YZ= 0.7322 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0573 YY= 0.4354 ZZ= 0.6219 XY= -1.3110 XZ= -1.3414 YZ= 0.7322 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.1743 YYY= 0.2524 ZZZ= -0.9038 XYY= 2.7453 XXY= 5.1924 XXZ= -4.6636 XZZ= -2.7401 YZZ= -0.8814 YYZ= 1.4856 XYZ= -0.4867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -605.3317 YYYY= -246.0922 ZZZZ= -97.4715 XXXY= -17.9839 XXXZ= -10.8716 YYYX= 7.3331 YYYZ= -0.4408 ZZZX= -1.5964 ZZZY= 3.0337 XXYY= -135.3115 XXZZ= -111.8958 YYZZ= -58.5463 XXYZ= -4.9447 YYXZ= -0.2897 ZZXY= -4.6152 N-N= 2.224740777138D+02 E-N=-9.832138624883D+02 KE= 2.312954276821D+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 -0.004513168 0.006722177 -0.001822235 2 6 0.010403315 -0.001908734 0.004399177 3 1 0.002639165 0.004381033 0.000553764 4 1 -0.000424345 0.000191588 0.000405681 5 1 -0.001334553 0.001162707 -0.000378458 6 1 -0.001567056 0.000086240 0.000791625 7 6 0.001395616 -0.003540084 -0.001239485 8 6 -0.000147518 0.001247758 -0.000828907 9 1 0.001114019 0.000316281 0.000546330 10 1 0.000303933 0.000787786 0.000111555 11 1 -0.000218022 -0.001005183 0.000536038 12 6 -0.000676608 -0.002838214 -0.001891834 13 6 -0.002138328 -0.001603288 0.001655544 14 1 -0.001468217 -0.000814269 0.000532976 15 1 -0.000663235 0.000535552 0.000025762 16 1 -0.002704998 -0.003721348 -0.003397534 ------------------------------------------------------------------- Cartesian Forces: Max 0.010403315 RMS 0.002556941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024108099 RMS 0.004668970 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00644 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04156 Eigenvalues --- 0.04158 0.05425 0.05439 0.09173 0.09177 Eigenvalues --- 0.12726 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27373 0.31426 0.31510 Eigenvalues --- 0.35141 0.35195 0.35471 0.35559 0.36327 Eigenvalues --- 0.36594 0.36628 0.36671 0.36793 0.36796 Eigenvalues --- 0.62817 0.62858 RFO step: Lambda=-7.70890355D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.15044667 RMS(Int)= 0.00618068 Iteration 2 RMS(Cart)= 0.01030346 RMS(Int)= 0.00031595 Iteration 3 RMS(Cart)= 0.00006546 RMS(Int)= 0.00031464 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93531 -0.00095 0.00000 -0.00336 -0.00336 2.93195 R2 2.04777 -0.00160 0.00000 -0.00441 -0.00441 2.04336 R3 2.05359 0.00009 0.00000 0.00026 0.00026 2.05384 R4 2.85206 0.00326 0.00000 0.01014 0.01014 2.86219 R5 2.04917 0.00139 0.00000 0.00384 0.00384 2.05301 R6 2.05447 -0.00095 0.00000 -0.00264 -0.00264 2.05183 R7 2.85049 0.01102 0.00000 0.03413 0.03413 2.88463 R8 2.48779 -0.00066 0.00000 -0.00103 -0.00103 2.48675 R9 2.03574 -0.00065 0.00000 -0.00175 -0.00175 2.03399 R10 2.02854 -0.00026 0.00000 -0.00069 -0.00069 2.02786 R11 2.03046 0.00054 0.00000 0.00146 0.00146 2.03191 R12 2.48747 0.00130 0.00000 0.00204 0.00204 2.48952 R13 2.03163 0.00079 0.00000 0.00211 0.00211 2.03374 R14 2.02860 -0.00018 0.00000 -0.00047 -0.00047 2.02813 R15 2.03110 -0.00454 0.00000 -0.01215 -0.01215 2.01896 A1 1.90565 0.00157 0.00000 0.02302 0.02269 1.92834 A2 1.89292 -0.00168 0.00000 -0.01608 -0.01593 1.87699 A3 1.95244 0.00261 0.00000 0.01733 0.01704 1.96948 A4 1.88283 -0.00125 0.00000 -0.02546 -0.02533 1.85750 A5 1.92484 -0.00099 0.00000 0.00617 0.00557 1.93041 A6 1.90358 -0.00040 0.00000 -0.00709 -0.00699 1.89659 A7 1.90799 -0.00675 0.00000 -0.02264 -0.02328 1.88471 A8 1.89611 -0.00534 0.00000 -0.01497 -0.01505 1.88106 A9 1.95074 0.02411 0.00000 0.11685 0.11633 2.06707 A10 1.87682 0.00240 0.00000 -0.02651 -0.02777 1.84904 A11 1.91547 -0.00693 0.00000 -0.02230 -0.02327 1.89220 A12 1.91513 -0.00827 0.00000 -0.03579 -0.03674 1.87839 A13 2.18219 -0.00020 0.00000 -0.00085 -0.00103 2.18116 A14 2.01230 0.00078 0.00000 0.00455 0.00437 2.01666 A15 2.08869 -0.00058 0.00000 -0.00352 -0.00370 2.08499 A16 2.12658 -0.00023 0.00000 -0.00139 -0.00139 2.12520 A17 2.12548 0.00047 0.00000 0.00278 0.00278 2.12826 A18 2.03112 -0.00023 0.00000 -0.00139 -0.00139 2.02973 A19 2.17360 0.01632 0.00000 0.07178 0.07154 2.24515 A20 2.01664 -0.00701 0.00000 -0.02883 -0.02908 1.98756 A21 2.09283 -0.00929 0.00000 -0.04237 -0.04261 2.05022 A22 2.12537 -0.00286 0.00000 -0.01707 -0.01713 2.10824 A23 2.12867 0.00459 0.00000 0.02735 0.02730 2.15596 A24 2.02915 -0.00172 0.00000 -0.01025 -0.01031 2.01884 D1 1.17006 0.00061 0.00000 -0.04017 -0.04034 1.12971 D2 -3.06977 -0.00331 0.00000 -0.09303 -0.09335 3.12006 D3 -0.95410 -0.00189 0.00000 -0.07347 -0.07351 -1.02761 D4 -0.87739 0.00218 0.00000 -0.01345 -0.01342 -0.89081 D5 1.16596 -0.00173 0.00000 -0.06630 -0.06643 1.09953 D6 -3.00155 -0.00032 0.00000 -0.04675 -0.04659 -3.04814 D7 -2.97761 0.00218 0.00000 -0.00479 -0.00461 -2.98222 D8 -0.93425 -0.00174 0.00000 -0.05764 -0.05762 -0.99187 D9 1.18142 -0.00032 0.00000 -0.03808 -0.03778 1.14364 D10 -2.60787 -0.00140 0.00000 -0.01550 -0.01557 -2.62344 D11 0.52783 -0.00052 0.00000 0.02006 0.02005 0.54788 D12 -0.48335 0.00168 0.00000 0.03003 0.03002 -0.45332 D13 2.65236 0.00257 0.00000 0.06559 0.06564 2.71800 D14 1.58133 -0.00067 0.00000 -0.00166 -0.00167 1.57966 D15 -1.56615 0.00021 0.00000 0.03390 0.03395 -1.53220 D16 0.28397 -0.00019 0.00000 -0.01235 -0.01193 0.27204 D17 -2.84136 -0.00122 0.00000 -0.05367 -0.05342 -2.89478 D18 -1.83588 -0.00291 0.00000 -0.04609 -0.04569 -1.88157 D19 1.32198 -0.00394 0.00000 -0.08741 -0.08718 1.23480 D20 2.38858 0.00323 0.00000 0.02087 0.02031 2.40889 D21 -0.73674 0.00220 0.00000 -0.02044 -0.02118 -0.75792 D22 3.13896 0.00116 0.00000 0.03615 0.03610 -3.10812 D23 -0.00605 0.00129 0.00000 0.03951 0.03947 0.03342 D24 0.00349 0.00024 0.00000 -0.00088 -0.00083 0.00266 D25 -3.14151 0.00037 0.00000 0.00249 0.00253 -3.13898 D26 -3.13175 -0.00108 0.00000 -0.03493 -0.03481 3.11663 D27 0.01136 -0.00190 0.00000 -0.05549 -0.05536 -0.04399 D28 -0.00709 0.00002 0.00000 0.00825 0.00812 0.00103 D29 3.13603 -0.00079 0.00000 -0.01230 -0.01243 3.12360 Item Value Threshold Converged? Maximum Force 0.024108 0.000450 NO RMS Force 0.004669 0.000300 NO Maximum Displacement 0.570904 0.001800 NO RMS Displacement 0.155423 0.001200 NO Predicted change in Energy=-4.182446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719493 0.946842 0.462792 2 6 0 -0.671634 0.905835 -0.222990 3 1 0 0.644568 0.619217 1.490535 4 1 0 1.039019 1.985199 0.493723 5 1 0 -1.311469 1.630561 0.272651 6 1 0 -0.549914 1.262607 -1.241233 7 6 0 1.764746 0.139884 -0.279032 8 6 0 2.795385 -0.456122 0.281542 9 1 0 1.641684 0.091234 -1.347205 10 1 0 3.522962 -0.990734 -0.298419 11 1 0 2.955757 -0.434942 1.344546 12 6 0 -1.411963 -0.427618 -0.285883 13 6 0 -1.181614 -1.529432 0.398572 14 1 0 -2.240378 -0.434000 -0.972843 15 1 0 -1.801002 -2.396289 0.269097 16 1 0 -0.377131 -1.635044 1.093625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551519 0.000000 3 H 1.081299 2.179611 0.000000 4 H 1.086848 2.145934 1.736414 0.000000 5 H 2.151379 1.086405 2.516374 2.387348 0.000000 6 H 2.148209 1.085782 3.050131 2.461081 1.734129 7 C 1.514608 2.554558 2.148470 2.128148 3.462596 8 C 2.512068 3.758948 2.691473 3.014944 4.606579 9 H 2.204222 2.697939 3.053814 2.709119 3.703319 10 H 3.491859 4.604052 3.751992 3.956467 5.528926 11 H 2.772669 4.172866 2.544436 3.202322 4.860502 12 C 2.644382 1.526480 2.912189 3.526582 2.134985 13 C 3.122541 2.564555 3.023908 4.158472 3.165166 14 H 3.567717 2.195085 3.937056 4.331025 2.583900 15 H 4.191293 3.524435 4.070135 5.226242 4.056498 16 H 2.875182 2.876852 2.506611 3.933385 3.494448 6 7 8 9 10 6 H 0.000000 7 C 2.746633 0.000000 8 C 4.057573 1.315934 0.000000 9 H 2.487257 1.076339 2.069648 0.000000 10 H 4.749185 2.090453 1.073095 2.410355 0.000000 11 H 4.675217 2.094024 1.075242 3.041246 1.824818 12 C 2.124308 3.227009 4.245534 3.274198 4.966965 13 C 3.299013 3.453520 4.120948 3.693956 4.786338 14 H 2.410016 4.105087 5.189689 3.935279 5.829313 15 H 4.151365 4.409895 4.989105 4.544479 5.535544 16 H 3.725292 3.101966 3.480544 3.607395 4.190900 11 12 13 14 15 11 H 0.000000 12 C 4.662116 0.000000 13 C 4.382991 1.317396 0.000000 14 H 5.689473 1.076209 2.049812 0.000000 15 H 5.256446 2.082070 1.073241 2.363481 0.000000 16 H 3.551245 2.105184 1.068385 3.030592 1.812939 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529950 -0.882861 0.504841 2 6 0 0.891997 -1.114927 -0.070851 3 1 0 -0.472611 -0.412074 1.476582 4 1 0 -0.982925 -1.858218 0.662100 5 1 0 1.402529 -1.825916 0.572677 6 1 0 0.784002 -1.607232 -1.032565 7 6 0 -1.416870 -0.080630 -0.424587 8 6 0 -2.391993 0.713732 -0.037539 9 1 0 -1.227011 -0.212317 -1.475833 10 1 0 -3.009203 1.235770 -0.743272 11 1 0 -2.614915 0.876031 1.001745 12 6 0 1.801687 0.094538 -0.270346 13 6 0 1.677280 1.308253 0.226597 14 1 0 2.662211 -0.104292 -0.885319 15 1 0 2.410483 2.064313 0.020122 16 1 0 0.854528 1.615306 0.835074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8711817 2.2016113 1.7827645 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 218.6397348043 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) = -231.687381104 A.U. after 13 cycles Convg = 0.3329D-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 -0.004436118 -0.004555652 -0.001786017 2 6 0.001494306 -0.001820597 -0.000555311 3 1 -0.000067872 -0.001955402 0.001793206 4 1 -0.000819104 0.000553052 -0.001580302 5 1 -0.001990305 -0.000623432 0.000157024 6 1 -0.000142412 0.000568917 -0.001072303 7 6 -0.000438098 -0.000099953 0.000271465 8 6 -0.000497462 -0.000567184 0.000853249 9 1 0.000025405 0.000504551 -0.000085714 10 1 0.000066383 -0.000050424 -0.000042519 11 1 -0.000070863 -0.000217056 -0.000132718 12 6 0.003326884 0.001738792 0.002843412 13 6 0.001310035 0.002729775 -0.001745919 14 1 -0.000592124 0.002359907 -0.000525308 15 1 -0.000419158 -0.000148235 -0.000265860 16 1 0.003250503 0.001582941 0.001873614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004555652 RMS 0.001615148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013924998 RMS 0.003012227 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.23D-03 DEPred=-4.18D-03 R= 2.93D-01 Trust test= 2.93D-01 RLast= 2.91D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00631 0.00649 0.01709 0.01729 Eigenvalues --- 0.03179 0.03194 0.03195 0.03197 0.03474 Eigenvalues --- 0.04017 0.05366 0.05531 0.09388 0.10162 Eigenvalues --- 0.12817 0.13426 0.15937 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16153 0.21888 0.21995 Eigenvalues --- 0.22013 0.25852 0.28818 0.31401 0.35009 Eigenvalues --- 0.35193 0.35310 0.35463 0.36140 0.36326 Eigenvalues --- 0.36581 0.36670 0.36791 0.36796 0.40802 Eigenvalues --- 0.62815 0.63091 RFO step: Lambda=-5.61157275D-04 EMin= 2.32232898D-03 Quartic linear search produced a step of -0.42329. Iteration 1 RMS(Cart)= 0.08849573 RMS(Int)= 0.00333046 Iteration 2 RMS(Cart)= 0.00471799 RMS(Int)= 0.00012269 Iteration 3 RMS(Cart)= 0.00001050 RMS(Int)= 0.00012258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93195 -0.00608 0.00142 -0.01427 -0.01284 2.91910 R2 2.04336 0.00230 0.00187 0.00179 0.00366 2.04702 R3 2.05384 0.00024 -0.00011 0.00051 0.00040 2.05425 R4 2.86219 -0.00083 -0.00429 0.00292 -0.00137 2.86082 R5 2.05301 0.00083 -0.00162 0.00304 0.00142 2.05443 R6 2.05183 0.00118 0.00112 0.00077 0.00189 2.05372 R7 2.88463 -0.01064 -0.01445 -0.00457 -0.01902 2.86561 R8 2.48675 0.00027 0.00044 -0.00022 0.00022 2.48697 R9 2.03399 0.00006 0.00074 -0.00068 0.00006 2.03405 R10 2.02786 0.00009 0.00029 -0.00016 0.00013 2.02799 R11 2.03191 -0.00015 -0.00062 0.00041 -0.00020 2.03171 R12 2.48952 -0.00283 -0.00086 -0.00168 -0.00254 2.48698 R13 2.03374 0.00078 -0.00090 0.00216 0.00127 2.03501 R14 2.02813 0.00039 0.00020 0.00041 0.00061 2.02874 R15 2.01896 0.00351 0.00514 0.00016 0.00531 2.02426 A1 1.92834 -0.00022 -0.00960 0.00229 -0.00726 1.92109 A2 1.87699 -0.00064 0.00674 -0.00528 0.00141 1.87840 A3 1.96948 0.00012 -0.00721 0.00460 -0.00255 1.96693 A4 1.85750 0.00090 0.01072 0.00166 0.01236 1.86986 A5 1.93041 -0.00079 -0.00236 -0.00796 -0.01014 1.92027 A6 1.89659 0.00071 0.00296 0.00469 0.00763 1.90422 A7 1.88471 0.00483 0.00986 -0.00125 0.00842 1.89313 A8 1.88106 0.00458 0.00637 0.00918 0.01560 1.89666 A9 2.06707 -0.01392 -0.04924 0.00748 -0.04166 2.02541 A10 1.84904 -0.00172 0.01176 0.00170 0.01381 1.86286 A11 1.89220 0.00297 0.00985 -0.01362 -0.00359 1.88860 A12 1.87839 0.00425 0.01555 -0.00376 0.01237 1.89076 A13 2.18116 -0.00052 0.00044 -0.00167 -0.00126 2.17989 A14 2.01666 -0.00001 -0.00185 0.00163 -0.00025 2.01642 A15 2.08499 0.00053 0.00157 0.00036 0.00189 2.08688 A16 2.12520 -0.00004 0.00059 -0.00070 -0.00011 2.12508 A17 2.12826 0.00010 -0.00118 0.00147 0.00029 2.12855 A18 2.02973 -0.00006 0.00059 -0.00077 -0.00018 2.02955 A19 2.24515 -0.00902 -0.03028 0.00673 -0.02358 2.22157 A20 1.98756 0.00221 0.01231 -0.00879 0.00349 1.99105 A21 2.05022 0.00681 0.01804 0.00232 0.02033 2.07055 A22 2.10824 0.00093 0.00725 -0.00358 0.00369 2.11193 A23 2.15596 -0.00255 -0.01155 0.00188 -0.00965 2.14631 A24 2.01884 0.00162 0.00436 0.00165 0.00603 2.02487 D1 1.12971 -0.00126 0.01708 0.10702 0.12410 1.25382 D2 3.12006 0.00141 0.03951 0.11295 0.15268 -3.01044 D3 -1.02761 0.00094 0.03112 0.12104 0.15212 -0.87550 D4 -0.89081 -0.00185 0.00568 0.10682 0.11244 -0.77837 D5 1.09953 0.00082 0.02812 0.11275 0.14102 1.24055 D6 -3.04814 0.00035 0.01972 0.12084 0.14045 -2.90769 D7 -2.98222 -0.00238 0.00195 0.10172 0.10357 -2.87866 D8 -0.99187 0.00030 0.02439 0.10765 0.13214 -0.85973 D9 1.14364 -0.00017 0.01599 0.11574 0.13158 1.27521 D10 -2.62344 0.00087 0.00659 0.02941 0.03601 -2.58744 D11 0.54788 0.00061 -0.00849 0.01666 0.00816 0.55605 D12 -0.45332 0.00007 -0.01271 0.02973 0.01705 -0.43627 D13 2.71800 -0.00020 -0.02779 0.01698 -0.01079 2.70721 D14 1.57966 0.00112 0.00071 0.03000 0.03070 1.61036 D15 -1.53220 0.00086 -0.01437 0.01725 0.00286 -1.52934 D16 0.27204 -0.00118 0.00505 -0.03691 -0.03184 0.24020 D17 -2.89478 -0.00091 0.02261 -0.02436 -0.00177 -2.89655 D18 -1.88157 0.00017 0.01934 -0.02904 -0.00994 -1.89151 D19 1.23480 0.00043 0.03690 -0.01648 0.02013 1.25493 D20 2.40889 -0.00146 -0.00860 -0.02234 -0.03064 2.37825 D21 -0.75792 -0.00119 0.00896 -0.00978 -0.00057 -0.75849 D22 -3.10812 -0.00013 -0.01528 -0.00402 -0.01929 -3.12741 D23 0.03342 0.00005 -0.01671 -0.00030 -0.01700 0.01642 D24 0.00266 0.00013 0.00035 0.00922 0.00956 0.01222 D25 -3.13898 0.00031 -0.00107 0.01293 0.01185 -3.12713 D26 3.11663 0.00011 0.01473 0.00442 0.01919 3.13581 D27 -0.04399 0.00008 0.02343 0.00084 0.02431 -0.01969 D28 0.00103 -0.00010 -0.00344 -0.00838 -0.01185 -0.01082 D29 3.12360 -0.00013 0.00526 -0.01196 -0.00673 3.11686 Item Value Threshold Converged? Maximum Force 0.013925 0.000450 NO RMS Force 0.003012 0.000300 NO Maximum Displacement 0.271753 0.001800 NO RMS Displacement 0.088171 0.001200 NO Predicted change in Energy=-3.070258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.692258 0.909675 0.471446 2 6 0 -0.665478 0.902639 -0.265215 3 1 0 0.582321 0.475411 1.457716 4 1 0 0.986586 1.947020 0.609237 5 1 0 -1.309878 1.648637 0.193196 6 1 0 -0.505189 1.216766 -1.293186 7 6 0 1.777098 0.184634 -0.296197 8 6 0 2.776830 -0.472389 0.252296 9 1 0 1.696486 0.230697 -1.368557 10 1 0 3.526747 -0.958633 -0.341736 11 1 0 2.887257 -0.554010 1.318626 12 6 0 -1.407782 -0.419578 -0.280752 13 6 0 -1.161691 -1.480778 0.457682 14 1 0 -2.217399 -0.460612 -0.989629 15 1 0 -1.758766 -2.368339 0.366718 16 1 0 -0.360894 -1.523943 1.167834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544722 0.000000 3 H 1.083235 2.169796 0.000000 4 H 1.087061 2.141195 1.746133 0.000000 5 H 2.152217 1.087155 2.560447 2.352844 0.000000 6 H 2.154555 1.086781 3.049548 2.525446 1.744525 7 C 1.513882 2.546108 2.142021 2.133243 3.451411 8 C 2.510691 3.742727 2.677169 3.030828 4.604719 9 H 2.203429 2.692163 3.047797 2.713189 3.672582 10 H 3.490870 4.587476 3.736865 3.974870 5.520594 11 H 2.770940 4.153589 2.528198 3.220394 4.871775 12 C 2.596707 1.516415 2.789945 3.482222 2.124083 13 C 3.025158 2.539584 2.805053 4.048193 3.144066 14 H 3.532496 2.188992 3.834588 4.314926 2.582944 15 H 4.094370 3.506268 3.841599 5.120361 4.045702 16 H 2.741639 2.834555 2.229598 3.765013 3.451921 6 7 8 9 10 6 H 0.000000 7 C 2.695944 0.000000 8 C 4.001676 1.316050 0.000000 9 H 2.413583 1.076372 2.070903 0.000000 10 H 4.679116 2.090552 1.073165 2.412203 0.000000 11 H 4.633130 2.094207 1.075135 3.042146 1.824684 12 C 2.125398 3.241724 4.218757 3.353008 4.964261 13 C 3.282267 3.460984 4.070747 3.799141 4.784679 14 H 2.416072 4.105264 5.146343 3.992492 5.801983 15 H 4.144841 4.411288 4.917251 4.658856 5.515962 16 H 3.686316 3.103809 3.433553 3.707406 4.208579 11 12 13 14 15 11 H 0.000000 12 C 4.585133 0.000000 13 C 4.241946 1.316052 0.000000 14 H 5.603060 1.076879 2.061545 0.000000 15 H 5.077741 2.083285 1.073563 2.385255 0.000000 16 H 3.393227 2.100952 1.071193 3.038410 1.819021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482036 -0.821011 0.560585 2 6 0 0.898395 -1.108354 -0.070295 3 1 0 -0.365566 -0.209596 1.447154 4 1 0 -0.902249 -1.771369 0.879868 5 1 0 1.429542 -1.809875 0.568186 6 1 0 0.747963 -1.605953 -1.024684 7 6 0 -1.438885 -0.155862 -0.405776 8 6 0 -2.377644 0.701494 -0.065687 9 1 0 -1.316806 -0.427202 -1.440207 10 1 0 -3.038036 1.133855 -0.792756 11 1 0 -2.524848 1.009392 0.953845 12 6 0 1.791141 0.096451 -0.296044 13 6 0 1.639198 1.305606 0.200795 14 1 0 2.630577 -0.093826 -0.943200 15 1 0 2.340045 2.087473 -0.022890 16 1 0 0.818367 1.577157 0.833213 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9462134 2.2260726 1.8162568 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 219.6716934665 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) = -231.687914510 A.U. after 12 cycles Convg = 0.3565D-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 -0.001609997 -0.000564471 -0.000630100 2 6 0.000453103 -0.001130389 0.001945346 3 1 0.000528981 0.001473340 0.000861312 4 1 0.000685400 -0.000178365 -0.000707970 5 1 -0.000931134 0.000162643 -0.001014615 6 1 -0.000487173 0.001028306 0.000346539 7 6 -0.001243611 -0.002235010 0.000628999 8 6 -0.000272681 -0.000237267 0.000125012 9 1 0.000802447 0.001105328 -0.000086366 10 1 0.000194090 0.000178325 0.000003924 11 1 -0.000055704 -0.000123367 -0.000105397 12 6 0.002199028 -0.000632115 -0.002135031 13 6 0.000070549 0.000431667 -0.000542324 14 1 -0.001019896 0.000523619 0.001032851 15 1 -0.000131335 0.000103936 0.000248180 16 1 0.000817933 0.000093820 0.000029640 ------------------------------------------------------------------- Cartesian Forces: Max 0.002235010 RMS 0.000896667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002981883 RMS 0.000731217 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.33D-04 DEPred=-3.07D-04 R= 1.74D+00 SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D-01 1.2417D+00 Trust test= 1.74D+00 RLast= 4.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00300 0.00596 0.00651 0.01714 0.01748 Eigenvalues --- 0.03176 0.03194 0.03196 0.03200 0.03793 Eigenvalues --- 0.03983 0.05362 0.05520 0.09381 0.09739 Eigenvalues --- 0.12836 0.13215 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16213 0.21947 0.21995 Eigenvalues --- 0.22008 0.24489 0.27536 0.31389 0.33602 Eigenvalues --- 0.35187 0.35225 0.35424 0.35784 0.36326 Eigenvalues --- 0.36581 0.36671 0.36786 0.36797 0.37083 Eigenvalues --- 0.62812 0.62915 RFO step: Lambda=-1.59123943D-03 EMin= 2.99615513D-03 Quartic linear search produced a step of -0.25150. Iteration 1 RMS(Cart)= 0.13766499 RMS(Int)= 0.00467929 Iteration 2 RMS(Cart)= 0.00805194 RMS(Int)= 0.00003059 Iteration 3 RMS(Cart)= 0.00003144 RMS(Int)= 0.00002336 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91910 -0.00081 0.00323 -0.01207 -0.00884 2.91026 R2 2.04702 0.00014 -0.00092 0.00241 0.00149 2.04851 R3 2.05425 -0.00007 -0.00010 0.00019 0.00009 2.05434 R4 2.86082 -0.00007 0.00035 0.00019 0.00054 2.86136 R5 2.05443 0.00024 -0.00036 0.00203 0.00167 2.05610 R6 2.05372 -0.00010 -0.00047 0.00085 0.00038 2.05410 R7 2.86561 -0.00139 0.00478 -0.01258 -0.00779 2.85782 R8 2.48697 0.00000 -0.00006 0.00003 -0.00003 2.48695 R9 2.03405 0.00007 -0.00002 -0.00005 -0.00006 2.03398 R10 2.02799 0.00005 -0.00003 0.00011 0.00007 2.02806 R11 2.03171 -0.00010 0.00005 -0.00015 -0.00009 2.03162 R12 2.48698 -0.00051 0.00064 -0.00220 -0.00156 2.48542 R13 2.03501 0.00007 -0.00032 0.00135 0.00103 2.03604 R14 2.02874 -0.00003 -0.00015 0.00033 0.00018 2.02892 R15 2.02426 0.00063 -0.00133 0.00351 0.00218 2.02644 A1 1.92109 0.00023 0.00183 -0.00043 0.00141 1.92250 A2 1.87840 0.00063 -0.00035 0.00299 0.00263 1.88103 A3 1.96693 -0.00022 0.00064 0.00092 0.00157 1.96850 A4 1.86986 -0.00039 -0.00311 0.00050 -0.00262 1.86724 A5 1.92027 -0.00018 0.00255 -0.00823 -0.00566 1.91461 A6 1.90422 -0.00007 -0.00192 0.00459 0.00266 1.90687 A7 1.89313 0.00113 -0.00212 0.00930 0.00728 1.90041 A8 1.89666 0.00143 -0.00392 0.01453 0.01059 1.90725 A9 2.02541 -0.00298 0.01048 -0.02242 -0.01189 2.01352 A10 1.86286 -0.00105 -0.00347 -0.00274 -0.00622 1.85664 A11 1.88860 0.00109 0.00090 -0.00037 0.00062 1.88922 A12 1.89076 0.00047 -0.00311 0.00286 -0.00026 1.89050 A13 2.17989 -0.00009 0.00032 -0.00143 -0.00112 2.17877 A14 2.01642 0.00011 0.00006 0.00080 0.00084 2.01726 A15 2.08688 -0.00002 -0.00047 0.00061 0.00012 2.08700 A16 2.12508 0.00003 0.00003 -0.00017 -0.00014 2.12494 A17 2.12855 0.00002 -0.00007 0.00072 0.00064 2.12919 A18 2.02955 -0.00005 0.00005 -0.00055 -0.00050 2.02905 A19 2.22157 -0.00173 0.00593 -0.01288 -0.00696 2.21461 A20 1.99105 0.00087 -0.00088 0.00123 0.00034 1.99139 A21 2.07055 0.00086 -0.00511 0.01169 0.00657 2.07712 A22 2.11193 0.00027 -0.00093 0.00135 0.00042 2.11235 A23 2.14631 -0.00044 0.00243 -0.00502 -0.00259 2.14372 A24 2.02487 0.00016 -0.00152 0.00362 0.00210 2.02697 D1 1.25382 -0.00061 -0.03121 -0.11060 -0.14182 1.11200 D2 -3.01044 -0.00048 -0.03840 -0.10112 -0.13951 3.13323 D3 -0.87550 -0.00084 -0.03826 -0.10174 -0.13998 -1.01548 D4 -0.77837 -0.00063 -0.02828 -0.11265 -0.14094 -0.91932 D5 1.24055 -0.00050 -0.03547 -0.10317 -0.13864 1.10192 D6 -2.90769 -0.00086 -0.03532 -0.10379 -0.13911 -3.04679 D7 -2.87866 -0.00083 -0.02605 -0.12093 -0.14700 -3.02565 D8 -0.85973 -0.00070 -0.03323 -0.11145 -0.14469 -1.00442 D9 1.27521 -0.00107 -0.03309 -0.11207 -0.14516 1.13005 D10 -2.58744 0.00050 -0.00906 0.06961 0.06056 -2.52687 D11 0.55605 0.00098 -0.00205 0.07980 0.07776 0.63380 D12 -0.43627 0.00051 -0.00429 0.06362 0.05933 -0.37694 D13 2.70721 0.00099 0.00271 0.07381 0.07652 2.78373 D14 1.61036 -0.00011 -0.00772 0.06217 0.05445 1.66481 D15 -1.52934 0.00037 -0.00072 0.07236 0.07164 -1.45770 D16 0.24020 -0.00051 0.00801 -0.09146 -0.08352 0.15668 D17 -2.89655 -0.00097 0.00044 -0.10137 -0.10094 -2.99749 D18 -1.89151 -0.00078 0.00250 -0.08779 -0.08529 -1.97680 D19 1.25493 -0.00124 -0.00506 -0.09770 -0.10270 1.15222 D20 2.37825 -0.00036 0.00771 -0.08586 -0.07817 2.30008 D21 -0.75849 -0.00082 0.00014 -0.09577 -0.09559 -0.85408 D22 -3.12741 0.00047 0.00485 0.01065 0.01551 -3.11191 D23 0.01642 0.00036 0.00428 0.01102 0.01529 0.03172 D24 0.01222 -0.00003 -0.00240 0.00008 -0.00232 0.00989 D25 -3.12713 -0.00013 -0.00298 0.00045 -0.00253 -3.12966 D26 3.13581 -0.00049 -0.00483 -0.01098 -0.01584 3.11997 D27 -0.01969 -0.00062 -0.00611 -0.01494 -0.02109 -0.04078 D28 -0.01082 -0.00001 0.00298 -0.00070 0.00232 -0.00850 D29 3.11686 -0.00014 0.00169 -0.00466 -0.00293 3.11393 Item Value Threshold Converged? Maximum Force 0.002982 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.462974 0.001800 NO RMS Displacement 0.138461 0.001200 NO Predicted change in Energy=-1.078373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683174 0.973134 0.446106 2 6 0 -0.692637 0.944305 -0.245302 3 1 0 0.592387 0.636717 1.472599 4 1 0 1.016374 2.007391 0.479170 5 1 0 -1.351803 1.652560 0.252398 6 1 0 -0.586779 1.291883 -1.269760 7 6 0 1.719577 0.137432 -0.275125 8 6 0 2.674052 -0.550132 0.314949 9 1 0 1.653557 0.140671 -1.349431 10 1 0 3.400295 -1.105373 -0.247230 11 1 0 2.769692 -0.589256 1.385056 12 6 0 -1.377605 -0.403757 -0.269151 13 6 0 -1.003664 -1.490712 0.370007 14 1 0 -2.267646 -0.434294 -0.875568 15 1 0 -1.574566 -2.397376 0.300968 16 1 0 -0.115899 -1.535995 0.969795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540044 0.000000 3 H 1.084023 2.167275 0.000000 4 H 1.087108 2.139096 1.745111 0.000000 5 H 2.154130 1.088039 2.510120 2.405326 0.000000 6 H 2.158374 1.086982 3.056175 2.478065 1.741353 7 C 1.514167 2.543760 2.138780 2.135462 3.465150 8 C 2.510206 3.725832 2.661220 3.052177 4.589474 9 H 2.204221 2.714693 3.055486 2.689689 3.726104 10 H 3.490508 4.577475 3.725189 3.987484 5.517087 11 H 2.770603 4.122815 2.500266 3.261491 4.826528 12 C 2.579580 1.512291 2.827923 3.479189 2.121584 13 C 2.986929 2.530741 2.879069 4.040939 3.164678 14 H 3.526332 2.185961 3.852368 4.310676 2.542840 15 H 4.059408 3.499006 3.908213 5.113385 4.056349 16 H 2.684864 2.821521 2.339906 3.752111 3.494138 6 7 8 9 10 6 H 0.000000 7 C 2.764296 0.000000 8 C 4.066613 1.316037 0.000000 9 H 2.520068 1.076338 2.070936 0.000000 10 H 4.763314 2.090491 1.073204 2.412170 0.000000 11 H 4.674679 2.094521 1.075085 3.042362 1.824389 12 C 2.121749 3.144115 4.096160 3.263641 4.829190 13 C 3.256602 3.237760 3.796487 3.560716 4.463667 14 H 2.441391 4.072512 5.084401 3.991362 5.742013 15 H 4.129594 4.196250 4.632846 4.425639 5.169046 16 H 3.637888 2.778337 3.030606 3.364668 3.745691 11 12 13 14 15 11 H 0.000000 12 C 4.468880 0.000000 13 C 4.010133 1.315228 0.000000 14 H 5.523515 1.077426 2.065218 0.000000 15 H 4.828781 2.082870 1.073656 2.391295 0.000000 16 H 3.065190 2.099727 1.072345 3.041238 1.821268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444732 -0.942585 -0.488399 2 6 0 -0.978318 -1.096541 0.079896 3 1 0 0.408835 -0.465152 -1.460960 4 1 0 0.851673 -1.939374 -0.638781 5 1 0 -1.546022 -1.761680 -0.567508 6 1 0 -0.926488 -1.583809 1.050160 7 6 0 1.361617 -0.162188 0.429754 8 6 0 2.307312 0.659485 0.026680 9 1 0 1.214390 -0.326877 1.483179 10 1 0 2.947624 1.168022 0.721773 11 1 0 2.481145 0.860734 -1.014996 12 6 0 -1.756580 0.190752 0.235482 13 6 0 -1.412743 1.379820 -0.209173 14 1 0 -2.690136 0.079547 0.761747 15 1 0 -2.049831 2.231350 -0.061687 16 1 0 -0.487309 1.564785 -0.718371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7111056 2.4224518 1.8951891 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 221.5066643558 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) = -231.688789857 A.U. after 13 cycles Convg = 0.5475D-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 0.000251028 -0.001087524 0.000600846 2 6 -0.000432326 -0.001190889 0.000298996 3 1 -0.000384084 0.000755948 0.000457611 4 1 0.000905893 -0.000232944 -0.000856884 5 1 0.000141201 -0.000024775 -0.000493612 6 1 0.000901013 0.000754194 0.000006660 7 6 0.000443490 0.001456726 -0.000090838 8 6 0.000251691 -0.000234434 -0.000015832 9 1 0.000365783 0.000731473 -0.000159603 10 1 -0.000050636 -0.000155102 0.000009291 11 1 0.000076344 0.000254879 0.000023401 12 6 -0.001555842 0.000439805 -0.000840562 13 6 0.000478479 -0.001384694 0.000857254 14 1 -0.000307910 -0.000203826 0.000939897 15 1 0.000039603 -0.000061627 -0.000133721 16 1 -0.001123726 0.000182790 -0.000602903 ------------------------------------------------------------------- Cartesian Forces: Max 0.001555842 RMS 0.000639435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004288669 RMS 0.000922451 Search for a local minimum. Step number 4 out of a maximum of 78 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 1 2 3 4 DE= -8.75D-04 DEPred=-1.08D-03 R= 8.12D-01 SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5312D+00 Trust test= 8.12D-01 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00267 0.00547 0.00651 0.01717 0.01732 Eigenvalues --- 0.03193 0.03194 0.03198 0.03234 0.03827 Eigenvalues --- 0.04308 0.05390 0.05519 0.09297 0.09778 Eigenvalues --- 0.13146 0.13328 0.15988 0.16000 0.16000 Eigenvalues --- 0.16006 0.16049 0.16246 0.21854 0.21999 Eigenvalues --- 0.22104 0.25733 0.28715 0.31411 0.34599 Eigenvalues --- 0.35166 0.35204 0.35476 0.35622 0.36330 Eigenvalues --- 0.36581 0.36672 0.36795 0.36797 0.38140 Eigenvalues --- 0.62819 0.63106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.27103454D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.86375 0.13625 Iteration 1 RMS(Cart)= 0.05470651 RMS(Int)= 0.00156560 Iteration 2 RMS(Cart)= 0.00211862 RMS(Int)= 0.00003440 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00003437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003437 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91026 0.00167 0.00120 -0.00427 -0.00306 2.90720 R2 2.04851 0.00023 -0.00020 0.00209 0.00188 2.05039 R3 2.05434 0.00003 -0.00001 0.00025 0.00024 2.05457 R4 2.86136 -0.00028 -0.00007 0.00027 0.00020 2.86156 R5 2.05610 -0.00033 -0.00023 0.00112 0.00089 2.05699 R6 2.05410 0.00032 -0.00005 0.00126 0.00121 2.05531 R7 2.85782 0.00203 0.00106 -0.00094 0.00013 2.85794 R8 2.48695 0.00028 0.00000 0.00033 0.00033 2.48728 R9 2.03398 0.00014 0.00001 0.00015 0.00016 2.03414 R10 2.02806 0.00004 -0.00001 0.00012 0.00011 2.02817 R11 2.03162 0.00002 0.00001 0.00007 0.00008 2.03170 R12 2.48542 0.00093 0.00021 -0.00019 0.00003 2.48545 R13 2.03604 -0.00027 -0.00014 0.00060 0.00045 2.03649 R14 2.02892 0.00004 -0.00002 0.00031 0.00029 2.02920 R15 2.02644 -0.00128 -0.00030 -0.00154 -0.00183 2.02461 A1 1.92250 -0.00092 -0.00019 0.00333 0.00302 1.92552 A2 1.88103 -0.00004 -0.00036 -0.00331 -0.00363 1.87740 A3 1.96850 0.00202 -0.00021 0.01103 0.01076 1.97925 A4 1.86724 0.00029 0.00036 -0.00168 -0.00130 1.86594 A5 1.91461 0.00055 0.00077 0.00690 0.00757 1.92218 A6 1.90687 -0.00202 -0.00036 -0.01739 -0.01771 1.88916 A7 1.90041 -0.00106 -0.00099 -0.00207 -0.00302 1.89739 A8 1.90725 -0.00201 -0.00144 0.00173 0.00018 1.90743 A9 2.01352 0.00429 0.00162 0.01154 0.01311 2.02663 A10 1.85664 0.00046 0.00085 -0.00764 -0.00678 1.84986 A11 1.88922 -0.00167 -0.00008 -0.01149 -0.01154 1.87768 A12 1.89050 -0.00025 0.00004 0.00630 0.00625 1.89675 A13 2.17877 0.00013 0.00015 -0.00076 -0.00064 2.17813 A14 2.01726 -0.00021 -0.00012 -0.00021 -0.00036 2.01690 A15 2.08700 0.00008 -0.00002 0.00066 0.00061 2.08761 A16 2.12494 0.00011 0.00002 0.00036 0.00038 2.12532 A17 2.12919 -0.00015 -0.00009 -0.00005 -0.00013 2.12906 A18 2.02905 0.00004 0.00007 -0.00031 -0.00024 2.02880 A19 2.21461 0.00135 0.00095 0.00150 0.00241 2.21702 A20 1.99139 -0.00021 -0.00005 -0.00176 -0.00184 1.98955 A21 2.07712 -0.00114 -0.00089 0.00006 -0.00087 2.07625 A22 2.11235 0.00002 -0.00006 -0.00016 -0.00022 2.11213 A23 2.14372 -0.00010 0.00035 -0.00236 -0.00201 2.14171 A24 2.02697 0.00008 -0.00029 0.00248 0.00220 2.02917 D1 1.11200 0.00006 0.01932 0.02362 0.04293 1.15493 D2 3.13323 -0.00109 0.01901 0.01431 0.03329 -3.11667 D3 -1.01548 0.00007 0.01907 0.03219 0.05126 -0.96422 D4 -0.91932 0.00023 0.01920 0.02572 0.04492 -0.87440 D5 1.10192 -0.00092 0.01889 0.01640 0.03528 1.13719 D6 -3.04679 0.00024 0.01895 0.03429 0.05325 -2.99354 D7 -3.02565 0.00153 0.02003 0.04284 0.06289 -2.96277 D8 -1.00442 0.00038 0.01971 0.03353 0.05325 -0.95117 D9 1.13005 0.00154 0.01978 0.05141 0.07122 1.20127 D10 -2.52687 -0.00024 -0.00825 0.05439 0.04609 -2.48078 D11 0.63380 0.00002 -0.01059 0.07336 0.06272 0.69652 D12 -0.37694 0.00040 -0.00808 0.07151 0.06347 -0.31347 D13 2.78373 0.00066 -0.01043 0.09049 0.08010 2.86383 D14 1.66481 -0.00011 -0.00742 0.06336 0.05595 1.72076 D15 -1.45770 0.00015 -0.00976 0.08233 0.07257 -1.38512 D16 0.15668 0.00001 0.01138 -0.08917 -0.07783 0.07884 D17 -2.99749 -0.00029 0.01375 -0.10876 -0.09506 -3.09254 D18 -1.97680 -0.00028 0.01162 -0.08559 -0.07396 -2.05076 D19 1.15222 -0.00058 0.01399 -0.10519 -0.09118 1.06104 D20 2.30008 0.00018 0.01065 -0.07393 -0.06324 2.23684 D21 -0.85408 -0.00012 0.01302 -0.09352 -0.08046 -0.93454 D22 -3.11191 0.00000 -0.00211 0.01018 0.00807 -3.10384 D23 0.03172 -0.00008 -0.00208 0.00801 0.00593 0.03765 D24 0.00989 -0.00027 0.00032 -0.00951 -0.00920 0.00070 D25 -3.12966 -0.00035 0.00035 -0.01167 -0.01133 -3.14099 D26 3.11997 -0.00003 0.00216 -0.01124 -0.00908 3.11089 D27 -0.04078 -0.00002 0.00287 -0.01388 -0.01101 -0.05179 D28 -0.00850 0.00028 -0.00032 0.00923 0.00891 0.00041 D29 3.11393 0.00029 0.00040 0.00658 0.00698 3.12092 Item Value Threshold Converged? Maximum Force 0.004289 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.179674 0.001800 NO RMS Displacement 0.054774 0.001200 NO Predicted change in Energy=-2.534094D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682842 0.964692 0.439250 2 6 0 -0.684907 0.923767 -0.263838 3 1 0 0.589245 0.625616 1.465669 4 1 0 1.001373 2.003526 0.477161 5 1 0 -1.339788 1.657069 0.203342 6 1 0 -0.567374 1.242304 -1.297107 7 6 0 1.751794 0.167027 -0.277754 8 6 0 2.683069 -0.546864 0.318486 9 1 0 1.740474 0.235750 -1.351920 10 1 0 3.439165 -1.067123 -0.237881 11 1 0 2.730031 -0.642062 1.388362 12 6 0 -1.403060 -0.407084 -0.246055 13 6 0 -1.023440 -1.503685 0.372989 14 1 0 -2.334262 -0.409802 -0.788476 15 1 0 -1.625407 -2.392407 0.343408 16 1 0 -0.101245 -1.573528 0.913844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538423 0.000000 3 H 1.085020 2.168767 0.000000 4 H 1.087233 2.135064 1.745174 0.000000 5 H 2.150830 1.088512 2.525576 2.382445 0.000000 6 H 2.157555 1.087623 3.057940 2.487660 1.737815 7 C 1.514273 2.551541 2.145075 2.122677 3.465481 8 C 2.510039 3.720903 2.659856 3.059048 4.588459 9 H 2.204140 2.745863 3.068572 2.648933 3.731890 10 H 3.490573 4.579551 3.726861 3.985349 5.518541 11 H 2.770100 4.104070 2.489166 3.289025 4.822209 12 C 2.588899 1.512358 2.822366 3.480716 2.113455 13 C 3.001445 2.532327 2.885936 4.051080 3.181073 14 H 3.535458 2.184954 3.834078 4.307256 2.498928 15 H 4.075206 3.500042 3.908019 5.122703 4.061952 16 H 2.698628 2.822070 2.370132 3.768525 3.532076 6 7 8 9 10 6 H 0.000000 7 C 2.752061 0.000000 8 C 4.046806 1.316213 0.000000 9 H 2.518396 1.076422 2.071528 0.000000 10 H 4.744235 2.090918 1.073264 2.413320 0.000000 11 H 4.651393 2.094640 1.075129 3.042848 1.824339 12 C 2.126867 3.206823 4.127311 3.393815 4.887010 13 C 3.246178 3.304038 3.828405 3.693259 4.525328 14 H 2.471852 4.158055 5.139821 4.163854 5.836754 15 H 4.125753 4.282759 4.687175 4.594616 5.267273 16 H 3.610331 2.807702 3.026697 3.434982 3.757316 11 12 13 14 15 11 H 0.000000 12 C 4.450727 0.000000 13 C 3.982702 1.315242 0.000000 14 H 5.517212 1.077667 2.064906 0.000000 15 H 4.808895 2.082885 1.073808 2.390472 0.000000 16 H 3.018099 2.097779 1.071375 3.039493 1.821820 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452723 -0.920458 0.502267 2 6 0 0.958446 -1.094958 -0.085013 3 1 0 -0.401483 -0.421289 1.464282 4 1 0 -0.858325 -1.913024 0.682199 5 1 0 1.516733 -1.783804 0.546386 6 1 0 0.885582 -1.573390 -1.059034 7 6 0 -1.400298 -0.181022 -0.418797 8 6 0 -2.307507 0.686869 -0.023634 9 1 0 -1.321506 -0.429796 -1.463109 10 1 0 -2.978047 1.158412 -0.716395 11 1 0 -2.419242 0.963474 1.009278 12 6 0 1.781823 0.165850 -0.225152 13 6 0 1.453321 1.374887 0.175066 14 1 0 2.744843 0.011616 -0.683595 15 1 0 2.127674 2.201222 0.050629 16 1 0 0.505394 1.599567 0.620933 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7485957 2.3813611 1.8681994 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 220.9657731332 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) = -231.689083316 A.U. after 13 cycles Convg = 0.5287D-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 0.002065772 -0.000432658 0.000839903 2 6 -0.002313313 0.000021949 -0.000337365 3 1 -0.000223248 0.000260673 -0.000590771 4 1 0.000151696 0.000320862 -0.000310656 5 1 0.000602335 0.000049653 -0.000205719 6 1 0.000751616 -0.000027327 -0.000037303 7 6 -0.000336451 0.000765456 0.000848525 8 6 0.000160660 -0.000479309 -0.000150585 9 1 -0.000147250 0.000259473 -0.000141563 10 1 -0.000055923 -0.000098269 -0.000005785 11 1 -0.000063797 0.000139651 -0.000053952 12 6 -0.001180479 0.000532423 0.000063908 13 6 0.000431712 -0.001192295 -0.000033775 14 1 0.000314638 -0.000223829 0.000261329 15 1 0.000205695 -0.000005257 -0.000104886 16 1 -0.000363663 0.000108805 -0.000041304 ------------------------------------------------------------------- Cartesian Forces: Max 0.002313313 RMS 0.000609680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001597772 RMS 0.000375164 Search for a local minimum. Step number 5 out of a maximum of 78 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 2 4 5 DE= -2.93D-04 DEPred=-2.53D-04 R= 1.16D+00 SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.4270D+00 8.9691D-01 Trust test= 1.16D+00 RLast= 2.99D-01 DXMaxT set to 8.97D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00191 0.00527 0.00650 0.01718 0.01889 Eigenvalues --- 0.03194 0.03196 0.03202 0.03223 0.03798 Eigenvalues --- 0.04539 0.05348 0.05548 0.09529 0.09902 Eigenvalues --- 0.13161 0.13362 0.15959 0.15999 0.15999 Eigenvalues --- 0.16007 0.16036 0.16282 0.21924 0.21968 Eigenvalues --- 0.22790 0.26519 0.28526 0.31497 0.34881 Eigenvalues --- 0.35186 0.35265 0.35473 0.36070 0.36334 Eigenvalues --- 0.36626 0.36678 0.36797 0.36817 0.38856 Eigenvalues --- 0.62807 0.63179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.36483729D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22542 -0.16586 -0.05956 Iteration 1 RMS(Cart)= 0.03524157 RMS(Int)= 0.00055858 Iteration 2 RMS(Cart)= 0.00097058 RMS(Int)= 0.00001446 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001445 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90720 0.00160 -0.00122 0.00443 0.00321 2.91041 R2 2.05039 -0.00062 0.00051 -0.00155 -0.00104 2.04935 R3 2.05457 0.00034 0.00006 0.00128 0.00134 2.05592 R4 2.86156 -0.00086 0.00008 -0.00311 -0.00303 2.85853 R5 2.05699 -0.00042 0.00030 -0.00095 -0.00065 2.05634 R6 2.05531 0.00011 0.00030 0.00068 0.00098 2.05629 R7 2.85794 0.00097 -0.00044 0.00186 0.00142 2.85936 R8 2.48728 0.00017 0.00007 0.00035 0.00042 2.48770 R9 2.03414 0.00016 0.00003 0.00048 0.00051 2.03465 R10 2.02817 0.00001 0.00003 0.00004 0.00007 2.02824 R11 2.03170 -0.00007 0.00001 -0.00019 -0.00018 2.03152 R12 2.48545 0.00090 -0.00009 0.00138 0.00130 2.48674 R13 2.03649 -0.00040 0.00016 -0.00099 -0.00082 2.03567 R14 2.02920 -0.00011 0.00008 -0.00025 -0.00017 2.02903 R15 2.02461 -0.00034 -0.00028 -0.00084 -0.00112 2.02348 A1 1.92552 -0.00021 0.00076 -0.00243 -0.00170 1.92382 A2 1.87740 0.00017 -0.00066 -0.00024 -0.00089 1.87651 A3 1.97925 -0.00032 0.00252 -0.00130 0.00120 1.98046 A4 1.86594 0.00008 -0.00045 0.00332 0.00288 1.86883 A5 1.92218 0.00036 0.00137 0.00228 0.00363 1.92581 A6 1.88916 -0.00006 -0.00384 -0.00139 -0.00522 1.88394 A7 1.89739 -0.00044 -0.00025 -0.00193 -0.00218 1.89521 A8 1.90743 -0.00067 0.00067 -0.00675 -0.00611 1.90132 A9 2.02663 0.00060 0.00225 0.00219 0.00443 2.03106 A10 1.84986 0.00022 -0.00190 0.00158 -0.00033 1.84953 A11 1.87768 0.00024 -0.00256 0.00445 0.00189 1.87957 A12 1.89675 0.00005 0.00139 0.00063 0.00202 1.89876 A13 2.17813 0.00053 -0.00021 0.00269 0.00246 2.18059 A14 2.01690 -0.00054 -0.00003 -0.00333 -0.00338 2.01352 A15 2.08761 0.00001 0.00015 0.00096 0.00108 2.08869 A16 2.12532 0.00010 0.00008 0.00066 0.00074 2.12606 A17 2.12906 -0.00018 0.00001 -0.00118 -0.00117 2.12789 A18 2.02880 0.00008 -0.00008 0.00052 0.00043 2.02924 A19 2.21702 0.00027 0.00013 0.00081 0.00088 2.21790 A20 1.98955 0.00011 -0.00039 0.00040 -0.00005 1.98950 A21 2.07625 -0.00037 0.00019 -0.00067 -0.00053 2.07571 A22 2.11213 0.00014 -0.00002 0.00086 0.00083 2.11297 A23 2.14171 -0.00010 -0.00061 -0.00138 -0.00199 2.13972 A24 2.02917 -0.00003 0.00062 0.00050 0.00112 2.03029 D1 1.15493 0.00023 0.00123 0.01614 0.01736 1.17228 D2 -3.11667 -0.00012 -0.00081 0.01332 0.01252 -3.10415 D3 -0.96422 -0.00016 0.00322 0.01028 0.01349 -0.95073 D4 -0.87440 0.00016 0.00173 0.01361 0.01533 -0.85906 D5 1.13719 -0.00019 -0.00030 0.01079 0.01049 1.14769 D6 -2.99354 -0.00023 0.00372 0.00775 0.01147 -2.98208 D7 -2.96277 0.00030 0.00542 0.01630 0.02172 -2.94105 D8 -0.95117 -0.00004 0.00339 0.01348 0.01687 -0.93430 D9 1.20127 -0.00008 0.00741 0.01044 0.01785 1.21912 D10 -2.48078 0.00026 0.01400 0.03697 0.05096 -2.42982 D11 0.69652 0.00012 0.01877 0.02646 0.04522 0.74174 D12 -0.31347 0.00002 0.01784 0.03457 0.05242 -0.26105 D13 2.86383 -0.00011 0.02261 0.02406 0.04669 2.91051 D14 1.72076 0.00028 0.01586 0.03902 0.05487 1.77563 D15 -1.38512 0.00015 0.02063 0.02850 0.04913 -1.33599 D16 0.07884 -0.00013 -0.02252 -0.04349 -0.06602 0.01282 D17 -3.09254 0.00015 -0.02744 -0.02210 -0.04954 3.14110 D18 -2.05076 -0.00015 -0.02175 -0.04592 -0.06767 -2.11843 D19 1.06104 0.00013 -0.02667 -0.02453 -0.05120 1.00984 D20 2.23684 -0.00056 -0.01891 -0.05037 -0.06927 2.16757 D21 -0.93454 -0.00027 -0.02383 -0.02898 -0.05280 -0.98734 D22 -3.10384 -0.00016 0.00274 -0.00894 -0.00621 -3.11005 D23 0.03765 -0.00013 0.00225 -0.00710 -0.00485 0.03280 D24 0.00070 -0.00003 -0.00221 0.00189 -0.00032 0.00038 D25 -3.14099 0.00000 -0.00270 0.00373 0.00103 -3.13996 D26 3.11089 0.00031 -0.00299 0.01723 0.01424 3.12513 D27 -0.05179 0.00029 -0.00374 0.01600 0.01226 -0.03953 D28 0.00041 0.00001 0.00215 -0.00512 -0.00297 -0.00256 D29 3.12092 -0.00001 0.00140 -0.00635 -0.00495 3.11597 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.117330 0.001800 NO RMS Displacement 0.034982 0.001200 NO Predicted change in Energy=-6.714991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682949 0.977890 0.435368 2 6 0 -0.685692 0.921026 -0.268597 3 1 0 0.588917 0.650422 1.464932 4 1 0 0.996101 2.019528 0.458779 5 1 0 -1.337298 1.668809 0.179001 6 1 0 -0.560597 1.216697 -1.308299 7 6 0 1.758188 0.183862 -0.272835 8 6 0 2.662448 -0.562142 0.326160 9 1 0 1.772056 0.280297 -1.345109 10 1 0 3.421786 -1.082969 -0.225307 11 1 0 2.681326 -0.684862 1.393999 12 6 0 -1.410192 -0.406582 -0.223202 13 6 0 -1.004032 -1.512374 0.363248 14 1 0 -2.362672 -0.403173 -0.726388 15 1 0 -1.606352 -2.401103 0.347824 16 1 0 -0.058429 -1.588130 0.859906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540123 0.000000 3 H 1.084472 2.168635 0.000000 4 H 1.087944 2.136402 1.747168 0.000000 5 H 2.150463 1.088170 2.530026 2.376138 0.000000 6 H 2.154950 1.088141 3.054973 2.488054 1.737737 7 C 1.512670 2.552642 2.145858 2.117949 3.462839 8 C 2.510387 3.709928 2.658316 3.075601 4.582223 9 H 2.200657 2.758612 3.071342 2.623174 3.730812 10 H 3.490682 4.570475 3.726486 3.997175 5.512225 11 H 2.770781 4.084105 2.483182 3.320896 4.813037 12 C 2.594556 1.513111 2.821966 3.484445 2.115261 13 C 3.008742 2.534168 2.903254 4.060049 3.203895 14 H 3.540173 2.185254 3.824111 4.307605 2.482787 15 H 4.082421 3.502018 3.921600 5.130990 4.082288 16 H 2.704503 2.821850 2.407536 3.779965 3.564658 6 7 8 9 10 6 H 0.000000 7 C 2.741478 0.000000 8 C 4.027871 1.316436 0.000000 9 H 2.513856 1.076691 2.072593 0.000000 10 H 4.724480 2.091573 1.073299 2.415380 0.000000 11 H 4.629083 2.094088 1.075033 3.043192 1.824534 12 C 2.129385 3.223309 4.112468 3.443426 4.879089 13 C 3.230872 3.303284 3.787796 3.720057 4.485382 14 H 2.492002 4.187101 5.136630 4.236264 5.845782 15 H 4.113979 4.288053 4.648108 4.633527 5.229544 16 H 3.580550 2.779057 2.956469 3.421080 3.680323 11 12 13 14 15 11 H 0.000000 12 C 4.408322 0.000000 13 C 3.915239 1.315928 0.000000 14 H 5.478806 1.077231 2.064833 0.000000 15 H 4.735415 2.083906 1.073716 2.391167 0.000000 16 H 2.933839 2.096769 1.070782 3.038089 1.821872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.453142 -0.934086 0.499017 2 6 0 0.959952 -1.092689 -0.092582 3 1 0 -0.402158 -0.445769 1.465985 4 1 0 -0.852200 -1.932348 0.665897 5 1 0 1.515761 -1.798618 0.521303 6 1 0 0.881396 -1.549258 -1.077175 7 6 0 -1.408726 -0.196662 -0.412704 8 6 0 -2.286625 0.701089 -0.017303 9 1 0 -1.358019 -0.470621 -1.452722 10 1 0 -2.961293 1.173987 -0.705170 11 1 0 -2.367419 1.002452 1.011458 12 6 0 1.786998 0.169384 -0.205146 13 6 0 1.434944 1.383763 0.159557 14 1 0 2.767758 0.014513 -0.622938 15 1 0 2.108335 2.212674 0.048576 16 1 0 0.467444 1.608190 0.559744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7025377 2.4035383 1.8705892 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 221.0052148465 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) = -231.689147579 A.U. after 11 cycles Convg = 0.1923D-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 0.001679310 0.000118436 0.000754004 2 6 -0.001595973 0.000575632 -0.000367626 3 1 0.000020371 0.000023003 -0.000264981 4 1 -0.000393765 0.000043929 0.000055411 5 1 0.000429631 -0.000058471 -0.000081847 6 1 -0.000019140 -0.000340207 -0.000031693 7 6 -0.000375072 -0.000349583 0.000453334 8 6 0.000062368 -0.000112148 -0.000291520 9 1 0.000092333 0.000134098 -0.000046645 10 1 -0.000011911 0.000063982 -0.000009535 11 1 0.000023961 0.000123014 0.000017553 12 6 0.000252714 -0.000215202 -0.000365857 13 6 0.000057020 -0.000053212 -0.000238259 14 1 -0.000018579 -0.000013668 0.000210992 15 1 -0.000016426 0.000073810 0.000021783 16 1 -0.000186843 -0.000013412 0.000184887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001679310 RMS 0.000408390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001282197 RMS 0.000217356 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -6.43D-05 DEPred=-6.71D-05 R= 9.57D-01 SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.5084D+00 5.9560D-01 Trust test= 9.57D-01 RLast= 1.99D-01 DXMaxT set to 8.97D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00176 0.00596 0.00654 0.01716 0.02010 Eigenvalues --- 0.03137 0.03195 0.03207 0.03280 0.03719 Eigenvalues --- 0.04517 0.05366 0.05557 0.09325 0.09975 Eigenvalues --- 0.13245 0.13899 0.15935 0.15999 0.16000 Eigenvalues --- 0.16014 0.16086 0.16293 0.21712 0.21991 Eigenvalues --- 0.22926 0.26860 0.27312 0.31420 0.34666 Eigenvalues --- 0.35190 0.35266 0.35418 0.35892 0.36321 Eigenvalues --- 0.36598 0.36675 0.36798 0.36811 0.37810 Eigenvalues --- 0.62837 0.63218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.68564564D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97061 0.04122 -0.06313 0.05130 Iteration 1 RMS(Cart)= 0.00967161 RMS(Int)= 0.00002820 Iteration 2 RMS(Cart)= 0.00004249 RMS(Int)= 0.00000222 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91041 0.00128 0.00032 0.00436 0.00468 2.91509 R2 2.04935 -0.00026 -0.00002 -0.00076 -0.00079 2.04857 R3 2.05592 -0.00007 -0.00004 -0.00005 -0.00009 2.05583 R4 2.85853 -0.00013 0.00006 -0.00075 -0.00068 2.85785 R5 2.05634 -0.00033 -0.00006 -0.00090 -0.00096 2.05538 R6 2.05629 -0.00006 -0.00003 -0.00008 -0.00011 2.05618 R7 2.85936 0.00015 0.00036 -0.00005 0.00031 2.85968 R8 2.48770 -0.00012 -0.00001 -0.00014 -0.00015 2.48755 R9 2.03465 0.00006 -0.00001 0.00021 0.00020 2.03485 R10 2.02824 -0.00003 0.00000 -0.00008 -0.00008 2.02816 R11 2.03152 0.00000 0.00001 -0.00002 -0.00001 2.03151 R12 2.48674 -0.00007 0.00004 -0.00006 -0.00002 2.48672 R13 2.03567 -0.00008 -0.00002 -0.00027 -0.00029 2.03538 R14 2.02903 -0.00005 0.00000 -0.00015 -0.00015 2.02888 R15 2.02348 -0.00008 -0.00010 -0.00006 -0.00016 2.02333 A1 1.92382 0.00013 0.00001 0.00027 0.00027 1.92410 A2 1.87651 -0.00025 -0.00015 -0.00238 -0.00254 1.87398 A3 1.98046 -0.00024 0.00001 -0.00137 -0.00136 1.97910 A4 1.86883 -0.00001 0.00003 0.00044 0.00048 1.86930 A5 1.92581 0.00006 0.00027 0.00050 0.00077 1.92659 A6 1.88394 0.00032 -0.00019 0.00262 0.00243 1.88637 A7 1.89521 -0.00026 -0.00035 -0.00039 -0.00074 1.89447 A8 1.90132 0.00002 -0.00036 -0.00057 -0.00094 1.90039 A9 2.03106 0.00024 0.00064 -0.00035 0.00028 2.03134 A10 1.84953 0.00011 0.00025 0.00092 0.00117 1.85070 A11 1.87957 0.00016 -0.00022 0.00320 0.00298 1.88254 A12 1.89876 -0.00028 0.00003 -0.00263 -0.00260 1.89616 A13 2.18059 0.00041 -0.00002 0.00195 0.00193 2.18252 A14 2.01352 -0.00021 0.00005 -0.00129 -0.00124 2.01228 A15 2.08869 -0.00020 -0.00003 -0.00080 -0.00083 2.08787 A16 2.12606 -0.00001 -0.00001 0.00000 -0.00002 2.12605 A17 2.12789 -0.00005 0.00000 -0.00039 -0.00039 2.12749 A18 2.02924 0.00006 0.00001 0.00040 0.00041 2.02964 A19 2.21790 0.00033 0.00036 0.00068 0.00104 2.21894 A20 1.98950 -0.00010 -0.00004 -0.00013 -0.00017 1.98933 A21 2.07571 -0.00024 -0.00033 -0.00059 -0.00092 2.07479 A22 2.11297 -0.00011 -0.00005 -0.00042 -0.00048 2.11249 A23 2.13972 0.00015 0.00017 0.00053 0.00069 2.14041 A24 2.03029 -0.00004 -0.00011 0.00002 -0.00010 2.03018 D1 1.17228 0.00009 0.00727 0.00531 0.01258 1.18487 D2 -3.10415 0.00009 0.00718 0.00589 0.01307 -3.09108 D3 -0.95073 -0.00009 0.00739 0.00165 0.00904 -0.94169 D4 -0.85906 0.00017 0.00731 0.00600 0.01331 -0.84576 D5 1.14769 0.00017 0.00722 0.00658 0.01380 1.16148 D6 -2.98208 -0.00001 0.00743 0.00234 0.00976 -2.97231 D7 -2.94105 0.00008 0.00765 0.00516 0.01281 -2.92824 D8 -0.93430 0.00008 0.00756 0.00574 0.01330 -0.92100 D9 1.21912 -0.00010 0.00776 0.00150 0.00926 1.22839 D10 -2.42982 -0.00016 -0.00406 0.00223 -0.00184 -2.43166 D11 0.74174 -0.00006 -0.00458 0.00795 0.00338 0.74511 D12 -0.26105 -0.00013 -0.00383 0.00195 -0.00188 -0.26293 D13 2.91051 -0.00002 -0.00435 0.00768 0.00333 2.91384 D14 1.77563 0.00008 -0.00374 0.00427 0.00052 1.77616 D15 -1.33599 0.00018 -0.00426 0.01000 0.00573 -1.33026 D16 0.01282 0.00008 0.00531 -0.00218 0.00313 0.01595 D17 3.14110 -0.00003 0.00551 -0.00656 -0.00106 3.14004 D18 -2.11843 0.00012 0.00549 -0.00394 0.00155 -2.11688 D19 1.00984 0.00002 0.00570 -0.00832 -0.00263 1.00721 D20 2.16757 0.00005 0.00530 -0.00535 -0.00004 2.16753 D21 -0.98734 -0.00005 0.00550 -0.00973 -0.00422 -0.99157 D22 -3.11005 0.00009 -0.00052 0.00415 0.00363 -3.10642 D23 0.03280 -0.00004 -0.00057 0.00043 -0.00014 0.03266 D24 0.00038 -0.00002 0.00002 -0.00181 -0.00179 -0.00142 D25 -3.13996 -0.00015 -0.00003 -0.00553 -0.00556 3.13766 D26 3.12513 -0.00009 0.00029 -0.00329 -0.00300 3.12213 D27 -0.03953 0.00015 0.00059 0.00330 0.00390 -0.03563 D28 -0.00256 0.00001 0.00007 0.00129 0.00136 -0.00120 D29 3.11597 0.00025 0.00038 0.00788 0.00826 3.12422 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.026634 0.001800 NO RMS Displacement 0.009673 0.001200 NO Predicted change in Energy=-1.265122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683922 0.974691 0.438293 2 6 0 -0.684735 0.918249 -0.271081 3 1 0 0.588047 0.641545 1.465423 4 1 0 0.991769 2.017711 0.467652 5 1 0 -1.334447 1.670599 0.170339 6 1 0 -0.554100 1.207189 -1.311932 7 6 0 1.761614 0.187065 -0.272554 8 6 0 2.668310 -0.559869 0.321403 9 1 0 1.778225 0.293342 -1.343963 10 1 0 3.430659 -1.072671 -0.233336 11 1 0 2.688010 -0.688445 1.388530 12 6 0 -1.412040 -0.407984 -0.224847 13 6 0 -1.012626 -1.512824 0.367973 14 1 0 -2.363153 -0.403496 -0.730277 15 1 0 -1.618806 -2.398850 0.353855 16 1 0 -0.072138 -1.589056 0.874000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542601 0.000000 3 H 1.084055 2.170711 0.000000 4 H 1.087898 2.136635 1.747103 0.000000 5 H 2.151719 1.087661 2.536173 2.370687 0.000000 6 H 2.156395 1.088082 3.055839 2.492705 1.738050 7 C 1.512309 2.553284 2.145781 2.119394 3.461592 8 C 2.511242 3.711978 2.660766 3.078327 4.584743 9 H 2.199584 2.758216 3.070898 2.621814 3.725409 10 H 3.491038 4.571833 3.728909 3.998754 5.513140 11 H 2.772245 4.087931 2.486891 3.323932 4.819671 12 C 2.597037 1.513276 2.821148 3.484515 2.117239 13 C 3.011802 2.534959 2.899631 4.061060 3.205747 14 H 3.542545 2.185168 3.823977 4.307294 2.484194 15 H 4.085396 3.502310 3.917880 5.131672 4.083498 16 H 2.708185 2.823662 2.400252 3.782299 3.565658 6 7 8 9 10 6 H 0.000000 7 C 2.735597 0.000000 8 C 4.021717 1.316356 0.000000 9 H 2.505171 1.076795 2.072116 0.000000 10 H 4.715871 2.091455 1.073255 2.414544 0.000000 11 H 4.625711 2.093783 1.075026 3.042718 1.824721 12 C 2.127580 3.229309 4.119553 3.452835 4.888109 13 C 3.229674 3.316068 3.802576 3.739226 4.505340 14 H 2.491044 4.191894 5.142578 4.244197 5.853461 15 H 4.112415 4.301927 4.665004 4.655137 5.253631 16 H 3.581840 2.798542 2.979034 3.447698 3.709775 11 12 13 14 15 11 H 0.000000 12 C 4.414980 0.000000 13 C 3.926301 1.315917 0.000000 14 H 5.484960 1.077078 2.064143 0.000000 15 H 4.748126 2.083553 1.073636 2.389735 0.000000 16 H 2.948602 2.097078 1.070698 3.037764 1.821675 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456287 -0.927647 0.504857 2 6 0 0.955918 -1.093838 -0.093202 3 1 0 -0.400121 -0.431495 1.467069 4 1 0 -0.853501 -1.924863 0.681787 5 1 0 1.508394 -1.805021 0.516714 6 1 0 0.869880 -1.546362 -1.078972 7 6 0 -1.413479 -0.196601 -0.409711 8 6 0 -2.290092 0.705337 -0.021317 9 1 0 -1.368520 -0.483235 -1.446681 10 1 0 -2.967577 1.170006 -0.711949 11 1 0 -2.368960 1.015805 1.004876 12 6 0 1.789389 0.163872 -0.209373 13 6 0 1.447787 1.380125 0.158969 14 1 0 2.767847 0.003301 -0.630007 15 1 0 2.127155 2.203861 0.046661 16 1 0 0.485990 1.610510 0.569167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7107943 2.3915636 1.8653687 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 220.8617873284 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) = -231.689158285 A.U. after 10 cycles Convg = 0.3739D-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 0.000378877 0.000023548 0.000069315 2 6 -0.000306533 0.000047148 -0.000226733 3 1 -0.000055181 0.000000716 -0.000012801 4 1 -0.000063209 -0.000070680 0.000010961 5 1 0.000059045 -0.000091679 0.000017034 6 1 0.000037111 -0.000026644 0.000019913 7 6 -0.000059278 0.000130410 0.000079150 8 6 0.000009916 0.000062112 -0.000011951 9 1 -0.000033616 -0.000068300 -0.000026318 10 1 -0.000070933 -0.000035519 -0.000013704 11 1 -0.000023623 -0.000051984 0.000013339 12 6 0.000092589 0.000018878 0.000230142 13 6 -0.000125822 0.000198632 0.000071157 14 1 -0.000000989 -0.000038132 -0.000105734 15 1 0.000050012 -0.000036641 -0.000073953 16 1 0.000111636 -0.000061867 -0.000039816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378877 RMS 0.000105361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000298996 RMS 0.000079911 Search for a local minimum. Step number 7 out of a maximum of 78 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 4 5 6 7 DE= -1.07D-05 DEPred=-1.27D-05 R= 8.46D-01 SS= 1.41D+00 RLast= 4.01D-02 DXNew= 1.5084D+00 1.2036D-01 Trust test= 8.46D-01 RLast= 4.01D-02 DXMaxT set to 8.97D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00599 0.00648 0.01726 0.02098 Eigenvalues --- 0.03068 0.03195 0.03206 0.03571 0.03897 Eigenvalues --- 0.04583 0.05387 0.05562 0.08933 0.09977 Eigenvalues --- 0.13240 0.13837 0.15963 0.15997 0.16010 Eigenvalues --- 0.16033 0.16046 0.16297 0.21414 0.22052 Eigenvalues --- 0.22365 0.24738 0.28095 0.31472 0.35046 Eigenvalues --- 0.35197 0.35241 0.35299 0.35899 0.36317 Eigenvalues --- 0.36623 0.36682 0.36793 0.36808 0.39185 Eigenvalues --- 0.62815 0.63420 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.07436474D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90514 0.17496 -0.15006 0.05972 0.01024 Iteration 1 RMS(Cart)= 0.00291272 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91509 0.00012 0.00012 0.00100 0.00112 2.91621 R2 2.04857 -0.00001 -0.00016 0.00011 -0.00005 2.04852 R3 2.05583 -0.00009 0.00010 -0.00039 -0.00029 2.05554 R4 2.85785 -0.00016 -0.00020 -0.00025 -0.00045 2.85740 R5 2.05538 -0.00009 -0.00004 -0.00033 -0.00037 2.05501 R6 2.05618 -0.00002 0.00000 -0.00008 -0.00008 2.05610 R7 2.85968 -0.00013 0.00016 -0.00031 -0.00015 2.85952 R8 2.48755 -0.00005 0.00003 -0.00012 -0.00010 2.48746 R9 2.03485 0.00002 0.00001 0.00005 0.00006 2.03491 R10 2.02816 -0.00003 0.00000 -0.00008 -0.00008 2.02808 R11 2.03151 0.00002 -0.00002 0.00007 0.00006 2.03156 R12 2.48672 -0.00009 0.00012 -0.00026 -0.00014 2.48658 R13 2.03538 0.00005 -0.00008 0.00018 0.00010 2.03548 R14 2.02888 0.00000 -0.00002 0.00002 0.00000 2.02888 R15 2.02333 0.00008 0.00003 0.00007 0.00011 2.02343 A1 1.92410 0.00001 -0.00039 -0.00008 -0.00046 1.92364 A2 1.87398 0.00007 0.00040 -0.00036 0.00003 1.87401 A3 1.97910 -0.00024 -0.00054 -0.00043 -0.00097 1.97813 A4 1.86930 -0.00003 0.00030 -0.00016 0.00014 1.86944 A5 1.92659 0.00008 -0.00025 0.00064 0.00039 1.92698 A6 1.88637 0.00013 0.00056 0.00039 0.00095 1.88731 A7 1.89447 0.00007 0.00003 -0.00008 -0.00005 1.89442 A8 1.90039 0.00007 -0.00052 0.00038 -0.00013 1.90025 A9 2.03134 -0.00030 -0.00047 -0.00030 -0.00076 2.03058 A10 1.85070 0.00000 0.00040 0.00030 0.00070 1.85140 A11 1.88254 0.00011 0.00067 -0.00023 0.00043 1.88298 A12 1.89616 0.00008 -0.00003 -0.00002 -0.00004 1.89612 A13 2.18252 0.00001 0.00007 0.00017 0.00024 2.18276 A14 2.01228 0.00001 -0.00014 0.00018 0.00005 2.01233 A15 2.08787 -0.00002 0.00012 -0.00034 -0.00021 2.08765 A16 2.12605 -0.00004 0.00004 -0.00028 -0.00024 2.12580 A17 2.12749 0.00003 -0.00005 0.00020 0.00015 2.12764 A18 2.02964 0.00001 0.00002 0.00008 0.00010 2.02974 A19 2.21894 -0.00009 -0.00013 0.00011 -0.00002 2.21892 A20 1.98933 0.00006 0.00014 0.00008 0.00022 1.98955 A21 2.07479 0.00003 0.00004 -0.00021 -0.00017 2.07462 A22 2.11249 0.00000 0.00012 -0.00025 -0.00013 2.11236 A23 2.14041 0.00003 -0.00006 0.00036 0.00031 2.14071 A24 2.03018 -0.00003 -0.00008 -0.00015 -0.00023 2.02996 D1 1.18487 -0.00002 -0.00135 -0.00017 -0.00153 1.18334 D2 -3.09108 0.00004 -0.00114 0.00034 -0.00080 -3.09188 D3 -0.94169 -0.00001 -0.00193 0.00041 -0.00152 -0.94321 D4 -0.84576 -0.00003 -0.00173 0.00027 -0.00146 -0.84722 D5 1.16148 0.00003 -0.00152 0.00078 -0.00074 1.16075 D6 -2.97231 -0.00002 -0.00231 0.00085 -0.00146 -2.97377 D7 -2.92824 -0.00009 -0.00237 0.00029 -0.00208 -2.93032 D8 -0.92100 -0.00002 -0.00215 0.00080 -0.00135 -0.92235 D9 1.22839 -0.00007 -0.00294 0.00087 -0.00208 1.22631 D10 -2.43166 0.00010 0.00041 0.00167 0.00209 -2.42957 D11 0.74511 0.00002 -0.00188 0.00119 -0.00069 0.74443 D12 -0.26293 -0.00001 -0.00067 0.00174 0.00107 -0.26186 D13 2.91384 -0.00009 -0.00296 0.00126 -0.00171 2.91214 D14 1.77616 0.00008 -0.00013 0.00213 0.00200 1.77816 D15 -1.33026 0.00000 -0.00242 0.00164 -0.00077 -1.33103 D16 0.01595 -0.00004 0.00071 0.00031 0.00103 0.01697 D17 3.14004 0.00004 0.00381 -0.00070 0.00312 -3.14003 D18 -2.11688 0.00000 0.00048 0.00080 0.00128 -2.11560 D19 1.00721 0.00008 0.00358 -0.00020 0.00337 1.01059 D20 2.16753 -0.00009 -0.00032 0.00058 0.00026 2.16779 D21 -0.99157 -0.00002 0.00278 -0.00042 0.00235 -0.98921 D22 -3.10642 -0.00010 -0.00156 -0.00153 -0.00310 -3.10952 D23 0.03266 0.00001 -0.00095 0.00026 -0.00069 0.03197 D24 -0.00142 -0.00002 0.00081 -0.00102 -0.00020 -0.00162 D25 3.13766 0.00009 0.00143 0.00077 0.00220 3.13986 D26 3.12213 0.00012 0.00222 0.00100 0.00322 3.12535 D27 -0.03563 -0.00005 0.00160 -0.00204 -0.00044 -0.03607 D28 -0.00120 0.00004 -0.00101 0.00205 0.00104 -0.00016 D29 3.12422 -0.00013 -0.00164 -0.00099 -0.00262 3.12160 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.010057 0.001800 NO RMS Displacement 0.002914 0.001200 NO Predicted change in Energy=-1.738226D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684085 0.976448 0.438739 2 6 0 -0.685149 0.919360 -0.270754 3 1 0 0.587833 0.643990 1.466030 4 1 0 0.991817 2.019361 0.467369 5 1 0 -1.335224 1.670818 0.171171 6 1 0 -0.554619 1.208329 -1.311565 7 6 0 1.760457 0.187482 -0.272118 8 6 0 2.665841 -0.561311 0.321387 9 1 0 1.775860 0.292128 -1.343738 10 1 0 3.425542 -1.077158 -0.234084 11 1 0 2.685776 -0.690196 1.388503 12 6 0 -1.410519 -0.407843 -0.224619 13 6 0 -1.009839 -1.511896 0.368647 14 1 0 -2.360505 -0.405643 -0.732289 15 1 0 -1.613484 -2.399604 0.351826 16 1 0 -0.069363 -1.587069 0.874974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543192 0.000000 3 H 1.084029 2.170882 0.000000 4 H 1.087744 2.137064 1.747046 0.000000 5 H 2.152057 1.087466 2.535583 2.371568 0.000000 6 H 2.156785 1.088039 3.055930 2.492758 1.738317 7 C 1.512072 2.552770 2.145834 2.119771 3.461218 8 C 2.511142 3.711086 2.661030 3.079536 4.584047 9 H 2.199430 2.757042 3.070832 2.622626 3.724859 10 H 3.490785 4.570035 3.728985 4.000436 5.511851 11 H 2.772457 4.087412 2.487454 3.325610 4.819203 12 C 2.596858 1.513195 2.821003 3.484449 2.117345 13 C 3.011004 2.534810 2.899077 4.060314 3.205392 14 H 3.542740 2.185283 3.824530 4.307886 2.485786 15 H 4.084618 3.502132 3.917998 5.131100 4.083919 16 H 2.707324 2.823840 2.399766 3.781346 3.565328 6 7 8 9 10 6 H 0.000000 7 C 2.735353 0.000000 8 C 4.021134 1.316306 0.000000 9 H 2.504314 1.076828 2.071972 0.000000 10 H 4.714457 2.091237 1.073215 2.414069 0.000000 11 H 4.625464 2.093847 1.075056 3.042704 1.824769 12 C 2.127447 3.226726 4.115628 3.448970 4.882168 13 C 3.229545 3.312552 3.796903 3.734552 4.497209 14 H 2.490319 4.188780 5.137959 4.239135 5.846151 15 H 4.111599 4.297184 4.657560 4.648441 5.242513 16 H 3.581993 2.795191 2.973210 3.443677 3.701943 11 12 13 14 15 11 H 0.000000 12 C 4.411521 0.000000 13 C 3.920825 1.315842 0.000000 14 H 5.481212 1.077129 2.064014 0.000000 15 H 4.741351 2.083409 1.073637 2.389399 0.000000 16 H 2.942598 2.097231 1.070754 3.037828 1.821595 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455856 -0.929732 0.504602 2 6 0 0.957206 -1.093793 -0.093547 3 1 0 -0.399923 -0.434867 1.467462 4 1 0 -0.852111 -1.927419 0.680071 5 1 0 1.510577 -1.804005 0.516340 6 1 0 0.871774 -1.545744 -1.079585 7 6 0 -1.412086 -0.197622 -0.409729 8 6 0 -2.287996 0.704992 -0.021490 9 1 0 -1.365394 -0.482033 -1.447268 10 1 0 -2.962823 1.172256 -0.712912 11 1 0 -2.367468 1.015015 1.004822 12 6 0 1.787834 0.165750 -0.209154 13 6 0 1.443835 1.380867 0.160437 14 1 0 2.765703 0.008210 -0.632427 15 1 0 2.120349 2.206608 0.045651 16 1 0 0.481696 1.609200 0.571127 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7040851 2.3962387 1.8676395 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 220.9050692633 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) = -231.689160044 A.U. after 8 cycles Convg = 0.9241D-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 0.000023180 0.000017669 -0.000054592 2 6 0.000007436 -0.000043163 -0.000016555 3 1 -0.000011643 -0.000011154 0.000001467 4 1 -0.000011842 0.000008599 -0.000006239 5 1 -0.000015653 0.000012300 0.000020960 6 1 0.000014966 0.000007727 0.000019585 7 6 -0.000069033 0.000021210 0.000007047 8 6 -0.000029150 -0.000059034 0.000017454 9 1 0.000009974 0.000008720 0.000005333 10 1 0.000017481 0.000011897 -0.000000624 11 1 0.000015463 0.000008874 -0.000004856 12 6 0.000042121 0.000032327 0.000053882 13 6 0.000027211 -0.000008999 -0.000064425 14 1 -0.000005571 0.000002177 -0.000027691 15 1 -0.000016619 -0.000003932 0.000037020 16 1 0.000001678 -0.000005219 0.000012234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069033 RMS 0.000025931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000065149 RMS 0.000018394 Search for a local minimum. Step number 8 out of a maximum of 78 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 4 5 6 7 8 DE= -1.76D-06 DEPred=-1.74D-06 R= 1.01D+00 SS= 1.41D+00 RLast= 1.01D-02 DXNew= 1.5084D+00 3.0390D-02 Trust test= 1.01D+00 RLast= 1.01D-02 DXMaxT set to 8.97D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00187 0.00597 0.00623 0.01728 0.02086 Eigenvalues --- 0.03168 0.03195 0.03210 0.03771 0.04322 Eigenvalues --- 0.04554 0.05376 0.05456 0.08574 0.09963 Eigenvalues --- 0.13250 0.13853 0.15908 0.15986 0.16001 Eigenvalues --- 0.16032 0.16045 0.16314 0.20952 0.21928 Eigenvalues --- 0.22122 0.25317 0.28041 0.31263 0.34765 Eigenvalues --- 0.35234 0.35275 0.35438 0.35918 0.36321 Eigenvalues --- 0.36631 0.36688 0.36805 0.36830 0.38451 Eigenvalues --- 0.62892 0.63365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.21190435D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82077 0.16634 0.03931 -0.04698 0.02055 Iteration 1 RMS(Cart)= 0.00085956 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91621 -0.00007 -0.00011 0.00001 -0.00010 2.91611 R2 2.04852 0.00001 -0.00005 0.00006 0.00002 2.04853 R3 2.05554 0.00000 0.00008 -0.00009 -0.00001 2.05553 R4 2.85740 -0.00005 0.00000 -0.00015 -0.00015 2.85726 R5 2.05501 0.00003 0.00004 -0.00001 0.00004 2.05505 R6 2.05610 -0.00001 0.00002 -0.00005 -0.00003 2.05606 R7 2.85952 -0.00004 0.00006 -0.00014 -0.00008 2.85944 R8 2.48746 0.00003 0.00002 0.00001 0.00003 2.48749 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R10 2.02808 0.00001 0.00001 0.00000 0.00001 2.02809 R11 2.03156 -0.00001 -0.00002 0.00001 -0.00001 2.03155 R12 2.48658 0.00001 0.00006 -0.00005 0.00001 2.48659 R13 2.03548 0.00002 -0.00004 0.00009 0.00005 2.03553 R14 2.02888 0.00001 -0.00001 0.00004 0.00003 2.02891 R15 2.02343 0.00001 -0.00001 0.00001 0.00000 2.02343 A1 1.92364 -0.00001 -0.00003 -0.00018 -0.00021 1.92343 A2 1.87401 0.00001 0.00008 -0.00001 0.00006 1.87407 A3 1.97813 -0.00004 0.00000 -0.00016 -0.00015 1.97798 A4 1.86944 0.00000 0.00007 0.00005 0.00012 1.86956 A5 1.92698 0.00001 -0.00014 0.00011 -0.00002 1.92695 A6 1.88731 0.00003 0.00003 0.00021 0.00023 1.88754 A7 1.89442 0.00001 0.00002 -0.00005 -0.00003 1.89439 A8 1.90025 0.00000 -0.00013 0.00003 -0.00010 1.90016 A9 2.03058 -0.00005 -0.00002 -0.00009 -0.00011 2.03047 A10 1.85140 0.00000 -0.00001 0.00011 0.00010 1.85149 A11 1.88298 0.00002 0.00017 -0.00016 0.00001 1.88299 A12 1.89612 0.00003 -0.00003 0.00018 0.00015 1.89627 A13 2.18276 0.00001 0.00001 0.00004 0.00005 2.18281 A14 2.01233 0.00000 -0.00007 0.00007 -0.00001 2.01232 A15 2.08765 0.00000 0.00006 -0.00010 -0.00004 2.08761 A16 2.12580 0.00000 0.00006 -0.00008 -0.00003 2.12577 A17 2.12764 0.00001 -0.00005 0.00010 0.00005 2.12769 A18 2.02974 -0.00001 -0.00001 -0.00002 -0.00002 2.02972 A19 2.21892 0.00001 -0.00004 0.00012 0.00008 2.21900 A20 1.98955 -0.00001 0.00000 -0.00006 -0.00007 1.98948 A21 2.07462 0.00001 0.00005 -0.00006 -0.00001 2.07461 A22 2.11236 0.00001 0.00006 -0.00003 0.00003 2.11239 A23 2.14071 0.00000 -0.00008 0.00012 0.00004 2.14076 A24 2.02996 -0.00001 0.00003 -0.00009 -0.00006 2.02990 D1 1.18334 0.00000 -0.00031 0.00000 -0.00031 1.18303 D2 -3.09188 0.00000 -0.00038 0.00012 -0.00026 -3.09214 D3 -0.94321 0.00000 -0.00054 0.00032 -0.00022 -0.94344 D4 -0.84722 0.00000 -0.00043 0.00005 -0.00038 -0.84760 D5 1.16075 0.00000 -0.00049 0.00017 -0.00033 1.16042 D6 -2.97377 0.00000 -0.00066 0.00036 -0.00029 -2.97406 D7 -2.93032 -0.00002 -0.00051 -0.00010 -0.00061 -2.93093 D8 -0.92235 -0.00002 -0.00058 0.00001 -0.00056 -0.92292 D9 1.22631 -0.00002 -0.00074 0.00021 -0.00053 1.22578 D10 -2.42957 0.00002 0.00005 0.00141 0.00146 -2.42811 D11 0.74443 0.00002 -0.00001 0.00148 0.00147 0.74590 D12 -0.26186 -0.00001 -0.00009 0.00115 0.00106 -0.26080 D13 2.91214 -0.00001 -0.00015 0.00122 0.00106 2.91320 D14 1.77816 0.00001 -0.00007 0.00138 0.00132 1.77948 D15 -1.33103 0.00001 -0.00013 0.00145 0.00133 -1.32970 D16 0.01697 0.00000 -0.00037 0.00019 -0.00018 0.01679 D17 -3.14003 0.00001 0.00010 -0.00009 0.00001 -3.14002 D18 -2.11560 0.00001 -0.00052 0.00044 -0.00008 -2.11568 D19 1.01059 0.00001 -0.00005 0.00016 0.00011 1.01070 D20 2.16779 -0.00001 -0.00058 0.00030 -0.00027 2.16751 D21 -0.98921 -0.00001 -0.00011 0.00003 -0.00008 -0.98930 D22 -3.10952 0.00002 0.00018 0.00017 0.00034 -3.10917 D23 0.03197 -0.00001 -0.00012 -0.00024 -0.00036 0.03161 D24 -0.00162 0.00002 0.00024 0.00010 0.00034 -0.00128 D25 3.13986 -0.00001 -0.00006 -0.00031 -0.00037 3.13950 D26 3.12535 -0.00003 0.00002 -0.00064 -0.00062 3.12473 D27 -0.03607 0.00001 0.00058 -0.00032 0.00025 -0.03582 D28 -0.00016 -0.00004 -0.00046 -0.00036 -0.00082 -0.00098 D29 3.12160 0.00000 0.00009 -0.00003 0.00006 3.12165 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002875 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-1.342416D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684059 0.976973 0.438578 2 6 0 -0.685171 0.919513 -0.270776 3 1 0 0.587725 0.644644 1.465911 4 1 0 0.991694 2.019918 0.466972 5 1 0 -1.335440 1.670740 0.171303 6 1 0 -0.554714 1.208585 -1.311549 7 6 0 1.760211 0.187712 -0.272122 8 6 0 2.664745 -0.562137 0.321385 9 1 0 1.776304 0.293031 -1.343663 10 1 0 3.424554 -1.077911 -0.234017 11 1 0 2.684255 -0.691508 1.388447 12 6 0 -1.410013 -0.407924 -0.224522 13 6 0 -1.008844 -1.511915 0.368539 14 1 0 -2.360066 -0.406031 -0.732120 15 1 0 -1.612465 -2.399667 0.352284 16 1 0 -0.068325 -1.586826 0.874829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543138 0.000000 3 H 1.084037 2.170691 0.000000 4 H 1.087740 2.137063 1.747126 0.000000 5 H 2.152004 1.087486 2.535241 2.371687 0.000000 6 H 2.156652 1.088021 3.055730 2.492544 1.738382 7 C 1.511995 2.552533 2.145756 2.119871 3.461076 8 C 2.511118 3.710509 2.660878 3.080147 4.583639 9 H 2.199354 2.757249 3.070840 2.622241 3.725071 10 H 3.490737 4.569561 3.728880 4.000841 5.511524 11 H 2.772520 4.086739 2.487316 3.326516 4.818672 12 C 2.596686 1.513151 2.820713 3.484362 2.117329 13 C 3.010879 2.534824 2.898967 4.060257 3.205442 14 H 3.542588 2.185218 3.824229 4.307823 2.485761 15 H 4.084504 3.502148 3.917759 5.131036 4.083835 16 H 2.707299 2.823942 2.399842 3.781348 3.565426 6 7 8 9 10 6 H 0.000000 7 C 2.735227 0.000000 8 C 4.020802 1.316323 0.000000 9 H 2.504579 1.076825 2.071962 0.000000 10 H 4.714203 2.091241 1.073221 2.414027 0.000000 11 H 4.625068 2.093889 1.075052 3.042715 1.824757 12 C 2.127502 3.226045 4.114055 3.449120 4.880779 13 C 3.229559 3.311622 3.794675 3.734503 4.495158 14 H 2.490385 4.188175 5.136436 4.239367 5.844772 15 H 4.111771 4.296436 4.655319 4.648722 5.240453 16 H 3.582059 2.794285 2.970852 3.443578 3.699829 11 12 13 14 15 11 H 0.000000 12 C 4.409661 0.000000 13 C 3.918195 1.315847 0.000000 14 H 5.479368 1.077154 2.064033 0.000000 15 H 4.738485 2.083443 1.073651 2.389441 0.000000 16 H 2.939744 2.097262 1.070755 3.037867 1.821574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455679 -0.930383 0.504516 2 6 0 0.957423 -1.093770 -0.093580 3 1 0 -0.399758 -0.435678 1.467468 4 1 0 -0.851643 -1.928228 0.679722 5 1 0 1.511133 -1.803671 0.516397 6 1 0 0.872125 -1.545790 -1.079579 7 6 0 -1.411819 -0.198103 -0.409646 8 6 0 -2.286954 0.705312 -0.021461 9 1 0 -1.365834 -0.483055 -1.447066 10 1 0 -2.961990 1.172433 -0.712783 11 1 0 -2.366004 1.015710 1.004766 12 6 0 1.787309 0.166218 -0.209100 13 6 0 1.442616 1.381195 0.160320 14 1 0 2.765290 0.009183 -0.632365 15 1 0 2.118922 2.207206 0.046113 16 1 0 0.480378 1.609073 0.571033 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7016258 2.3979545 1.8683629 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 220.9202958844 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) = -231.689160163 A.U. after 8 cycles Convg = 0.3348D-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 -0.000006982 -0.000011973 -0.000012336 2 6 0.000013735 -0.000017747 -0.000008407 3 1 0.000006369 0.000002429 0.000005250 4 1 0.000001579 0.000000822 -0.000006431 5 1 -0.000012696 0.000004383 0.000005518 6 1 -0.000005656 0.000006247 0.000004615 7 6 -0.000006824 0.000011997 0.000011333 8 6 0.000004262 0.000002759 0.000000701 9 1 0.000005543 0.000004432 0.000001047 10 1 0.000000216 -0.000006484 -0.000000779 11 1 0.000000190 -0.000001338 -0.000003250 12 6 0.000012728 0.000006886 0.000002572 13 6 -0.000010139 0.000005371 0.000010139 14 1 0.000000493 -0.000000433 -0.000005635 15 1 -0.000000116 -0.000002148 0.000000615 16 1 -0.000002701 -0.000005204 -0.000004952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017747 RMS 0.000006980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021404 RMS 0.000006109 Search for a local minimum. Step number 9 out of a maximum of 78 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 4 5 6 7 8 9 DE= -1.19D-07 DEPred=-1.34D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 3.69D-03 DXMaxT set to 8.97D-01 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00189 0.00488 0.00628 0.01729 0.02103 Eigenvalues --- 0.03149 0.03171 0.03208 0.03756 0.04533 Eigenvalues --- 0.05049 0.05384 0.05564 0.09006 0.10010 Eigenvalues --- 0.13228 0.13841 0.15835 0.15980 0.16001 Eigenvalues --- 0.16026 0.16059 0.16318 0.20828 0.21834 Eigenvalues --- 0.22343 0.25248 0.29199 0.31504 0.35008 Eigenvalues --- 0.35245 0.35298 0.35528 0.35912 0.36321 Eigenvalues --- 0.36602 0.36686 0.36797 0.36815 0.40069 Eigenvalues --- 0.62867 0.63339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.34369799D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02224 -0.01964 -0.00433 0.00160 0.00012 Iteration 1 RMS(Cart)= 0.00040860 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91611 0.00000 -0.00001 0.00002 0.00001 2.91612 R2 2.04853 0.00000 0.00000 0.00001 0.00001 2.04854 R3 2.05553 0.00000 0.00000 0.00000 0.00000 2.05553 R4 2.85726 -0.00001 0.00000 -0.00005 -0.00005 2.85720 R5 2.05505 0.00001 0.00000 0.00003 0.00004 2.05509 R6 2.05606 0.00000 0.00000 -0.00002 -0.00002 2.05605 R7 2.85944 0.00000 0.00000 -0.00003 -0.00003 2.85941 R8 2.48749 0.00000 0.00000 0.00001 0.00001 2.48750 R9 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R10 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 R11 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03154 R12 2.48659 0.00000 0.00000 0.00000 0.00000 2.48659 R13 2.03553 0.00000 0.00000 0.00001 0.00001 2.03554 R14 2.02891 0.00000 0.00000 0.00001 0.00001 2.02891 R15 2.02343 0.00000 0.00000 -0.00001 -0.00001 2.02343 A1 1.92343 0.00000 -0.00001 0.00003 0.00002 1.92345 A2 1.87407 0.00000 0.00001 -0.00003 -0.00003 1.87405 A3 1.97798 0.00001 0.00000 0.00001 0.00001 1.97799 A4 1.86956 0.00000 0.00000 0.00002 0.00002 1.86957 A5 1.92695 0.00000 0.00000 -0.00001 -0.00001 1.92695 A6 1.88754 -0.00001 0.00000 -0.00001 -0.00001 1.88753 A7 1.89439 0.00000 0.00000 0.00001 0.00001 1.89440 A8 1.90016 -0.00001 0.00000 0.00000 0.00000 1.90016 A9 2.03047 0.00002 -0.00001 0.00005 0.00004 2.03051 A10 1.85149 0.00000 0.00000 -0.00002 -0.00002 1.85147 A11 1.88299 -0.00001 0.00000 -0.00008 -0.00008 1.88291 A12 1.89627 0.00000 0.00001 0.00004 0.00004 1.89631 A13 2.18281 0.00001 0.00000 0.00006 0.00005 2.18286 A14 2.01232 0.00000 0.00000 -0.00002 -0.00001 2.01231 A15 2.08761 -0.00001 0.00000 -0.00004 -0.00004 2.08758 A16 2.12577 0.00000 0.00000 0.00001 0.00000 2.12578 A17 2.12769 0.00000 0.00000 0.00001 0.00001 2.12770 A18 2.02972 0.00000 0.00000 -0.00001 -0.00001 2.02970 A19 2.21900 0.00002 0.00000 0.00009 0.00009 2.21910 A20 1.98948 -0.00001 0.00000 -0.00006 -0.00006 1.98942 A21 2.07461 -0.00001 0.00000 -0.00004 -0.00004 2.07457 A22 2.11239 0.00000 0.00000 0.00000 0.00000 2.11238 A23 2.14076 0.00000 0.00000 0.00004 0.00004 2.14080 A24 2.02990 0.00000 0.00000 -0.00003 -0.00004 2.02986 D1 1.18303 0.00000 -0.00003 -0.00006 -0.00009 1.18294 D2 -3.09214 0.00000 -0.00003 -0.00008 -0.00011 -3.09224 D3 -0.94344 0.00000 -0.00003 0.00000 -0.00002 -0.94346 D4 -0.84760 0.00000 -0.00004 -0.00007 -0.00011 -0.84771 D5 1.16042 0.00000 -0.00003 -0.00009 -0.00013 1.16030 D6 -2.97406 0.00000 -0.00003 -0.00001 -0.00004 -2.97410 D7 -2.93093 0.00000 -0.00004 -0.00004 -0.00008 -2.93102 D8 -0.92292 0.00000 -0.00004 -0.00006 -0.00010 -0.92301 D9 1.22578 0.00001 -0.00004 0.00002 -0.00001 1.22577 D10 -2.42811 0.00000 0.00003 0.00063 0.00067 -2.42744 D11 0.74590 0.00000 0.00002 0.00061 0.00063 0.74652 D12 -0.26080 0.00001 0.00002 0.00067 0.00069 -0.26011 D13 2.91320 0.00001 0.00001 0.00065 0.00065 2.91385 D14 1.77948 0.00000 0.00003 0.00067 0.00070 1.78018 D15 -1.32970 0.00000 0.00001 0.00065 0.00066 -1.32904 D16 0.01679 0.00000 0.00000 0.00050 0.00050 0.01729 D17 -3.14002 0.00000 0.00002 0.00046 0.00048 -3.13954 D18 -2.11568 0.00000 0.00001 0.00052 0.00052 -2.11516 D19 1.01070 0.00000 0.00002 0.00048 0.00050 1.01120 D20 2.16751 0.00001 0.00000 0.00056 0.00057 2.16808 D21 -0.98930 0.00001 0.00002 0.00052 0.00054 -0.98876 D22 -3.10917 0.00000 -0.00001 -0.00012 -0.00013 -3.10930 D23 0.03161 0.00000 -0.00001 -0.00002 -0.00002 0.03158 D24 -0.00128 0.00000 0.00001 -0.00010 -0.00009 -0.00137 D25 3.13950 0.00000 0.00001 0.00001 0.00002 3.13951 D26 3.12473 0.00000 0.00000 -0.00008 -0.00008 3.12465 D27 -0.03582 0.00000 0.00000 -0.00012 -0.00012 -0.03594 D28 -0.00098 0.00000 -0.00002 -0.00004 -0.00006 -0.00105 D29 3.12165 0.00000 -0.00002 -0.00008 -0.00010 3.12155 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.676475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,3) 1.084 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.512 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R6 R(2,6) 1.088 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5132 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3163 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0732 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0751 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3158 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0737 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.2045 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3765 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.3299 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.1177 -DE/DX = 0.0 ! ! A5 A(3,1,7) 110.4064 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.1482 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.5407 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.871 -DE/DX = 0.0 ! ! A9 A(1,2,12) 116.3375 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.0827 -DE/DX = 0.0 ! ! A11 A(5,2,12) 107.8872 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.6481 -DE/DX = 0.0 ! ! A13 A(1,7,8) 125.0655 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.2974 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6115 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7979 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.9077 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2943 -DE/DX = 0.0 ! ! A19 A(2,12,13) 127.1395 -DE/DX = 0.0 ! ! A20 A(2,12,14) 113.9888 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8663 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.0308 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.6564 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3045 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 67.7827 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.1663 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -54.0549 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -48.5637 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 66.4873 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -170.4013 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -167.9302 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -52.8791 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 70.2323 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -139.1203 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 42.7367 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -14.9429 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 166.9141 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) 101.9566 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -76.1864 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 0.9621 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -179.9098 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -121.2194 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 57.9086 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 124.1893 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -56.6826 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -178.1423 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 1.811 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.0735 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.8799 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.034 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -2.0521 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0564 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8576 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684059 0.976973 0.438578 2 6 0 -0.685171 0.919513 -0.270776 3 1 0 0.587725 0.644644 1.465911 4 1 0 0.991694 2.019918 0.466972 5 1 0 -1.335440 1.670740 0.171303 6 1 0 -0.554714 1.208585 -1.311549 7 6 0 1.760211 0.187712 -0.272122 8 6 0 2.664745 -0.562137 0.321385 9 1 0 1.776304 0.293031 -1.343663 10 1 0 3.424554 -1.077911 -0.234017 11 1 0 2.684255 -0.691508 1.388447 12 6 0 -1.410013 -0.407924 -0.224522 13 6 0 -1.008844 -1.511915 0.368539 14 1 0 -2.360066 -0.406031 -0.732120 15 1 0 -1.612465 -2.399667 0.352284 16 1 0 -0.068325 -1.586826 0.874829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543138 0.000000 3 H 1.084037 2.170691 0.000000 4 H 1.087740 2.137063 1.747126 0.000000 5 H 2.152004 1.087486 2.535241 2.371687 0.000000 6 H 2.156652 1.088021 3.055730 2.492544 1.738382 7 C 1.511995 2.552533 2.145756 2.119871 3.461076 8 C 2.511118 3.710509 2.660878 3.080147 4.583639 9 H 2.199354 2.757249 3.070840 2.622241 3.725071 10 H 3.490737 4.569561 3.728880 4.000841 5.511524 11 H 2.772520 4.086739 2.487316 3.326516 4.818672 12 C 2.596686 1.513151 2.820713 3.484362 2.117329 13 C 3.010879 2.534824 2.898967 4.060257 3.205442 14 H 3.542588 2.185218 3.824229 4.307823 2.485761 15 H 4.084504 3.502148 3.917759 5.131036 4.083835 16 H 2.707299 2.823942 2.399842 3.781348 3.565426 6 7 8 9 10 6 H 0.000000 7 C 2.735227 0.000000 8 C 4.020802 1.316323 0.000000 9 H 2.504579 1.076825 2.071962 0.000000 10 H 4.714203 2.091241 1.073221 2.414027 0.000000 11 H 4.625068 2.093889 1.075052 3.042715 1.824757 12 C 2.127502 3.226045 4.114055 3.449120 4.880779 13 C 3.229559 3.311622 3.794675 3.734503 4.495158 14 H 2.490385 4.188175 5.136436 4.239367 5.844772 15 H 4.111771 4.296436 4.655319 4.648722 5.240453 16 H 3.582059 2.794285 2.970852 3.443578 3.699829 11 12 13 14 15 11 H 0.000000 12 C 4.409661 0.000000 13 C 3.918195 1.315847 0.000000 14 H 5.479368 1.077154 2.064033 0.000000 15 H 4.738485 2.083443 1.073651 2.389441 0.000000 16 H 2.939744 2.097262 1.070755 3.037867 1.821574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455679 -0.930383 0.504516 2 6 0 0.957423 -1.093770 -0.093580 3 1 0 -0.399758 -0.435678 1.467468 4 1 0 -0.851643 -1.928228 0.679722 5 1 0 1.511133 -1.803671 0.516397 6 1 0 0.872125 -1.545790 -1.079579 7 6 0 -1.411819 -0.198103 -0.409646 8 6 0 -2.286954 0.705312 -0.021461 9 1 0 -1.365834 -0.483055 -1.447066 10 1 0 -2.961990 1.172433 -0.712783 11 1 0 -2.366004 1.015710 1.004766 12 6 0 1.787309 0.166218 -0.209100 13 6 0 1.442616 1.381195 0.160320 14 1 0 2.765290 0.009183 -0.632365 15 1 0 2.118922 2.207206 0.046113 16 1 0 0.480378 1.609073 0.571033 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7016258 2.3979545 1.8683629 ********************************************************************** 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 -- -11.17271 -11.17041 -11.16953 -11.16832 -11.15539 Alpha occ. eigenvalues -- -11.15112 -1.09934 -1.04625 -0.97693 -0.87549 Alpha occ. eigenvalues -- -0.76395 -0.73578 -0.65622 -0.63296 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54385 -0.48579 -0.47722 Alpha occ. eigenvalues -- -0.46972 -0.36524 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19984 0.27428 0.29071 0.30541 Alpha virt. eigenvalues -- 0.32660 0.34762 0.35553 0.36304 0.37386 Alpha virt. eigenvalues -- 0.39141 0.39761 0.42515 0.50954 0.52379 Alpha virt. eigenvalues -- 0.59562 0.61768 0.87415 0.88873 0.92704 Alpha virt. eigenvalues -- 0.96031 0.97492 1.02563 1.02888 1.05971 Alpha virt. eigenvalues -- 1.08889 1.09466 1.11621 1.12299 1.14122 Alpha virt. eigenvalues -- 1.20390 1.23730 1.29969 1.34392 1.34925 Alpha virt. eigenvalues -- 1.37243 1.37801 1.39579 1.41219 1.43918 Alpha virt. eigenvalues -- 1.45573 1.48271 1.57847 1.63420 1.67201 Alpha virt. eigenvalues -- 1.73021 1.77567 2.02159 2.05147 2.26910 Alpha virt. eigenvalues -- 2.57201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445826 0.254157 0.390932 0.388916 -0.040386 -0.043156 2 C 0.254157 5.439319 -0.039279 -0.046774 0.388667 0.382852 3 H 0.390932 -0.039279 0.491459 -0.023211 -0.001613 0.003139 4 H 0.388916 -0.046774 -0.023211 0.501075 -0.002452 -0.000896 5 H -0.040386 0.388667 -0.001613 -0.002452 0.507662 -0.029123 6 H -0.043156 0.382852 0.003139 -0.000896 -0.029123 0.519209 7 C 0.264596 -0.084669 -0.049042 -0.050407 0.003670 -0.002438 8 C -0.079116 0.001831 0.001946 -0.000601 -0.000045 0.000102 9 H -0.040452 -0.000984 0.002112 0.000523 -0.000016 0.002458 10 H 0.002574 -0.000067 0.000043 -0.000070 0.000000 0.000000 11 H -0.001586 0.000025 0.002020 0.000128 0.000000 0.000003 12 C -0.071142 0.263896 -0.001166 0.003429 -0.050211 -0.049260 13 C -0.002013 -0.069265 0.001622 -0.000061 0.000793 0.001089 14 H 0.002197 -0.042541 0.000004 -0.000030 -0.000558 -0.000595 15 H -0.000003 0.002569 -0.000025 0.000000 -0.000055 -0.000053 16 H -0.001666 -0.003630 0.000408 0.000124 0.000054 0.000062 7 8 9 10 11 12 1 C 0.264596 -0.079116 -0.040452 0.002574 -0.001586 -0.071142 2 C -0.084669 0.001831 -0.000984 -0.000067 0.000025 0.263896 3 H -0.049042 0.001946 0.002112 0.000043 0.002020 -0.001166 4 H -0.050407 -0.000601 0.000523 -0.000070 0.000128 0.003429 5 H 0.003670 -0.000045 -0.000016 0.000000 0.000000 -0.050211 6 H -0.002438 0.000102 0.002458 0.000000 0.000003 -0.049260 7 C 5.271472 0.546534 0.398274 -0.050908 -0.055826 0.004371 8 C 0.546534 5.197795 -0.039810 0.396763 0.400343 0.000093 9 H 0.398274 -0.039810 0.456199 -0.002192 0.002296 0.000290 10 H -0.050908 0.396763 -0.002192 0.465347 -0.021716 0.000000 11 H -0.055826 0.400343 0.002296 -0.021716 0.472031 -0.000004 12 C 0.004371 0.000093 0.000290 0.000000 -0.000004 5.254037 13 C -0.003321 -0.001605 -0.000007 0.000009 -0.000025 0.547527 14 H -0.000058 0.000000 -0.000009 0.000000 0.000000 0.404304 15 H 0.000031 0.000015 -0.000001 0.000000 0.000000 -0.052786 16 H 0.001563 0.002515 0.000088 0.000012 0.000274 -0.048620 13 14 15 16 1 C -0.002013 0.002197 -0.000003 -0.001666 2 C -0.069265 -0.042541 0.002569 -0.003630 3 H 0.001622 0.000004 -0.000025 0.000408 4 H -0.000061 -0.000030 0.000000 0.000124 5 H 0.000793 -0.000558 -0.000055 0.000054 6 H 0.001089 -0.000595 -0.000053 0.000062 7 C -0.003321 -0.000058 0.000031 0.001563 8 C -0.001605 0.000000 0.000015 0.002515 9 H -0.000007 -0.000009 -0.000001 0.000088 10 H 0.000009 0.000000 0.000000 0.000012 11 H -0.000025 0.000000 0.000000 0.000274 12 C 0.547527 0.404304 -0.052786 -0.048620 13 C 5.208089 -0.045003 0.396973 0.394850 14 H -0.045003 0.466360 -0.002798 0.002183 15 H 0.396973 -0.002798 0.469745 -0.021067 16 H 0.394850 0.002183 -0.021067 0.450703 Mulliken atomic charges: 1 1 C -0.469679 2 C -0.446109 3 H 0.220652 4 H 0.230308 5 H 0.223613 6 H 0.216606 7 C -0.193842 8 C -0.426760 9 H 0.221231 10 H 0.210204 11 H 0.202037 12 C -0.204759 13 C -0.429652 14 H 0.216546 15 H 0.207456 16 H 0.222148 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018719 2 C -0.005890 7 C 0.027389 8 C -0.014519 12 C 0.011787 13 C -0.000048 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.3161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5197 Z= -0.0291 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0942 YY= -37.9010 ZZ= -38.9870 XY= -1.4914 XZ= -0.7037 YZ= 0.9578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4335 YY= 0.7598 ZZ= -0.3263 XY= -1.4914 XZ= -0.7037 YZ= 0.9578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2965 YYY= 0.1481 ZZZ= -0.6355 XYY= 1.7036 XXY= 5.1677 XXZ= -4.5537 XZZ= -4.3085 YZZ= -1.6722 YYZ= 1.5552 XYZ= -0.5699 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4937 YYYY= -260.8548 ZZZZ= -88.6045 XXXY= -16.2664 XXXZ= -5.1259 YYYX= 5.9833 YYYZ= 0.3964 ZZZX= -0.1309 ZZZY= 3.2991 XXYY= -138.0091 XXZZ= -116.5807 YYZZ= -60.3644 XXYZ= -2.5642 YYXZ= 0.1735 ZZXY= -5.1158 N-N= 2.209202958844D+02 E-N=-9.800697038444D+02 KE= 2.312718881672D+02 1|1|UNPC-CHWS-279|FOpt|RHF|3-21G|C6H10|SP4109|09-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,0.6840588776,0.976 9734076,0.4385778455|C,-0.6851707187,0.9195130834,-0.2707759476|H,0.58 77251338,0.6446444859,1.4659111771|H,0.9916943456,2.0199176984,0.46697 15304|H,-1.3354399257,1.6707395955,0.1713032699|H,-0.5547142274,1.2085 848415,-1.3115493057|C,1.7602108603,0.1877122242,-0.2721215975|C,2.664 7451382,-0.5621373642,0.3213854445|H,1.7763039494,0.2930314171,-1.3436 631674|H,3.4245537377,-1.0779105858,-0.2340169418|H,2.6842545019,-0.69 15082351,1.3884467628|C,-1.4100126979,-0.4079242768,-0.2245223563|C,-1 .0088438552,-1.5119150103,0.3685390015|H,-2.3600660101,-0.4060305731,- 0.732119804|H,-1.6124649995,-2.3996673527,0.3522843056|H,-0.0683251301 ,-1.5868262558,0.8748288029||Version=IA32W-G09RevB.01|State=1-A|HF=-23 1.6891602|RMSD=3.348e-009|RMSF=6.980e-006|Dipole=-0.0639292,0.1947793, -0.0494466|Quadrupole=-0.2485882,0.1363792,0.112209,-0.9944673,0.74745 61,-0.8105867|PG=C01 [X(C6H10)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 09 14:13:15 2011.