Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3520. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_Cope_DFT631Gd_anti_opt.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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 0.52984 -0.60375 -1.84398 C 1.43226 -0.67817 -0.59831 H -0.46283 -1.00169 -1.81002 C 1.06239 -1.92268 0.22993 H 2.45591 -0.74373 -0.90287 H 1.29263 0.20039 -0.00372 C 1.96481 -1.9971 1.47559 H 0.03874 -1.85711 0.53448 H 1.20203 -2.80124 -0.36466 H 2.95748 -1.59915 1.44164 C 0.99295 -0.03424 -2.98317 H 0.36594 0.01746 -3.84866 H 1.98562 0.36371 -3.01712 C 1.5017 -2.5666 2.61478 H 0.50903 -2.96455 2.64874 H 2.12871 -2.61831 3.48028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 30.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 150.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -90.0 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -150.0 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -30.0 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,4,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,4,9) 60.0 estimate D2E/DX2 ! ! D14 D(5,2,4,7) 60.0 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 180.0 estimate D2E/DX2 ! ! D16 D(5,2,4,9) -60.0 estimate D2E/DX2 ! ! D17 D(6,2,4,7) -60.0 estimate D2E/DX2 ! ! D18 D(6,2,4,8) 60.0 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 180.0 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -30.0 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -150.0 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 30.0 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 90.0 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -90.0 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.529837 -0.603747 -1.843975 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 -0.462829 -1.001694 -1.810022 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.455908 -0.743734 -0.902866 6 1 0 1.292626 0.200392 -0.003718 7 6 0 1.964814 -1.997098 1.475595 8 1 0 0.038743 -1.857110 0.534485 9 1 0 1.202026 -2.801237 -0.364663 10 1 0 2.957480 -1.599151 1.441642 11 6 0 0.992953 -0.034242 -2.983165 12 1 0 0.365943 0.017463 -3.848662 13 1 0 1.985619 0.363706 -3.017118 14 6 0 1.501698 -2.566603 2.614785 15 1 0 0.509032 -2.964549 2.648738 16 1 0 2.128709 -2.618310 3.480280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.708485 0.000000 5 H 2.148263 1.070000 3.067328 2.148263 0.000000 6 H 2.148263 1.070000 2.790944 2.148263 1.747303 7 C 3.875582 2.514809 4.204707 1.540000 2.732978 8 H 2.732978 2.148263 2.545589 1.070000 3.024610 9 H 2.732978 2.148263 2.845902 1.070000 2.468846 10 H 4.204707 2.708485 4.756972 2.272510 2.545589 11 C 1.355200 2.509019 2.105120 3.727598 2.640315 12 H 2.105120 3.490808 2.425200 4.569910 3.691218 13 H 2.105120 2.691159 3.052261 4.077159 2.432624 14 C 4.967682 3.727598 5.087949 2.509019 4.075197 15 H 5.075263 4.077159 4.967681 2.691159 4.619116 16 H 5.912915 4.569911 6.108750 3.490808 4.778395 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 H 2.468846 2.148263 0.000000 9 H 3.024610 2.148263 1.747303 0.000000 10 H 2.845902 1.070000 3.067328 2.790944 0.000000 11 C 3.003658 4.967682 4.075197 3.815302 5.087949 12 H 3.959267 5.912914 4.778395 4.558767 6.108749 13 H 3.096368 5.075264 4.619116 4.203142 4.967682 14 C 3.815302 1.355200 2.640315 3.003658 2.105120 15 H 4.203142 2.105120 2.432624 3.096368 3.052261 16 H 4.558768 2.105120 3.691219 3.959267 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 7.052906 6.367042 0.000000 15 H 6.367042 7.150460 6.734948 1.070000 0.000000 16 H 7.052906 7.985490 7.150461 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.882488 -0.439273 0.135328 2 6 0 -0.604112 0.413094 0.239379 3 1 0 -1.827576 -1.501943 0.247648 4 6 0 0.604112 -0.413094 -0.239379 5 1 0 -0.705598 1.284486 -0.373219 6 1 0 -0.453883 0.707970 1.256915 7 6 0 1.882488 0.439273 -0.135328 8 1 0 0.705598 -1.284486 0.373219 9 1 0 0.453883 -0.707970 -1.256915 10 1 0 1.827576 1.501943 -0.247648 11 6 0 -3.077006 0.156562 -0.098496 12 1 0 -3.965228 -0.435667 -0.170793 13 1 0 -3.131918 1.219232 -0.210816 14 6 0 3.077006 -0.156562 0.098496 15 1 0 3.131918 -1.219232 0.210818 16 1 0 3.965228 0.435667 0.170791 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753038 1.3077883 1.2564107 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458805107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.22D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599177128 A.U. after 13 cycles NFock= 13 Conv=0.30D-08 -V/T= 2.0097 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18607 -10.18607 -10.18075 -10.18055 -10.17196 Alpha occ. eigenvalues -- -10.17196 -0.80587 -0.76201 -0.70768 -0.62286 Alpha occ. eigenvalues -- -0.56725 -0.54899 -0.46907 -0.46063 -0.44177 Alpha occ. eigenvalues -- -0.40916 -0.39684 -0.37495 -0.35732 -0.34881 Alpha occ. eigenvalues -- -0.31846 -0.24830 -0.24577 Alpha virt. eigenvalues -- 0.01286 0.02505 0.11954 0.12011 0.12620 Alpha virt. eigenvalues -- 0.14373 0.15370 0.16414 0.18386 0.20397 Alpha virt. eigenvalues -- 0.20660 0.21263 0.25689 0.27770 0.30865 Alpha virt. eigenvalues -- 0.34836 0.35135 0.48764 0.52471 0.55100 Alpha virt. eigenvalues -- 0.55217 0.56669 0.58289 0.60430 0.61279 Alpha virt. eigenvalues -- 0.66264 0.67265 0.67594 0.67941 0.68919 Alpha virt. eigenvalues -- 0.75273 0.76727 0.80544 0.86024 0.86687 Alpha virt. eigenvalues -- 0.88862 0.89190 0.91815 0.92082 0.95239 Alpha virt. eigenvalues -- 0.95300 0.96747 0.97732 0.99877 1.11643 Alpha virt. eigenvalues -- 1.13356 1.15420 1.25436 1.26381 1.28132 Alpha virt. eigenvalues -- 1.38461 1.46087 1.48577 1.62678 1.66814 Alpha virt. eigenvalues -- 1.67992 1.70228 1.78093 1.85879 1.91936 Alpha virt. eigenvalues -- 1.92074 1.98354 1.99817 2.00055 2.05765 Alpha virt. eigenvalues -- 2.12046 2.14738 2.19318 2.22679 2.24856 Alpha virt. eigenvalues -- 2.30256 2.35778 2.43576 2.44578 2.53152 Alpha virt. eigenvalues -- 2.56854 2.60529 2.75291 2.77513 2.83231 Alpha virt. eigenvalues -- 2.90679 4.10790 4.11429 4.20350 4.26123 Alpha virt. eigenvalues -- 4.36672 4.53350 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818158 0.377940 0.371782 -0.038625 -0.034870 -0.033956 2 C 0.377940 5.031655 -0.055472 0.362260 0.377802 0.372405 3 H 0.371782 -0.055472 0.596771 -0.002554 0.004393 0.001676 4 C -0.038625 0.362260 -0.002554 5.031655 -0.037967 -0.041513 5 H -0.034870 0.377802 0.004393 -0.037967 0.578381 -0.035329 6 H -0.033956 0.372405 0.001676 -0.041513 -0.035329 0.577873 7 C 0.003841 -0.038625 0.000162 0.377940 -0.003074 -0.000012 8 H -0.003074 -0.037967 0.003715 0.377802 0.005401 -0.005416 9 H -0.000012 -0.041513 0.000289 0.372405 -0.005416 0.006194 10 H 0.000162 -0.002554 0.000012 -0.055472 0.003715 0.000289 11 C 0.665811 -0.033288 -0.047890 0.001558 -0.007286 -0.003729 12 H -0.026203 0.004976 -0.007368 -0.000160 0.000090 -0.000198 13 H -0.035936 -0.013363 0.006091 0.000262 0.005352 0.000691 14 C -0.000124 0.001558 -0.000007 -0.033288 0.000159 0.000419 15 H -0.000002 0.000262 0.000001 -0.013363 0.000008 0.000017 16 H 0.000002 -0.000160 0.000000 0.004976 0.000007 -0.000020 7 8 9 10 11 12 1 C 0.003841 -0.003074 -0.000012 0.000162 0.665811 -0.026203 2 C -0.038625 -0.037967 -0.041513 -0.002554 -0.033288 0.004976 3 H 0.000162 0.003715 0.000289 0.000012 -0.047890 -0.007368 4 C 0.377940 0.377802 0.372405 -0.055472 0.001558 -0.000160 5 H -0.003074 0.005401 -0.005416 0.003715 -0.007286 0.000090 6 H -0.000012 -0.005416 0.006194 0.000289 -0.003729 -0.000198 7 C 4.818158 -0.034870 -0.033956 0.371782 -0.000124 0.000002 8 H -0.034870 0.578381 -0.035329 0.004393 0.000159 0.000007 9 H -0.033956 -0.035329 0.577873 0.001676 0.000419 -0.000020 10 H 0.371782 0.004393 0.001676 0.596771 -0.000007 0.000000 11 C -0.000124 0.000159 0.000419 -0.000007 5.025697 0.366151 12 H 0.000002 0.000007 -0.000020 0.000000 0.366151 0.567926 13 H -0.000002 0.000008 0.000017 0.000001 0.371992 -0.042054 14 C 0.665811 -0.007286 -0.003729 -0.047890 0.000002 0.000000 15 H -0.035936 0.005352 0.000691 0.006091 0.000000 0.000000 16 H -0.026203 0.000090 -0.000198 -0.007368 0.000000 0.000000 13 14 15 16 1 C -0.035936 -0.000124 -0.000002 0.000002 2 C -0.013363 0.001558 0.000262 -0.000160 3 H 0.006091 -0.000007 0.000001 0.000000 4 C 0.000262 -0.033288 -0.013363 0.004976 5 H 0.005352 0.000159 0.000008 0.000007 6 H 0.000691 0.000419 0.000017 -0.000020 7 C -0.000002 0.665811 -0.035936 -0.026203 8 H 0.000008 -0.007286 0.005352 0.000090 9 H 0.000017 -0.003729 0.000691 -0.000198 10 H 0.000001 -0.047890 0.006091 -0.007368 11 C 0.371992 0.000002 0.000000 0.000000 12 H -0.042054 0.000000 0.000000 0.000000 13 H 0.571162 0.000000 0.000000 0.000000 14 C 0.000000 5.025697 0.371992 0.366151 15 H 0.000000 0.371992 0.571162 -0.042054 16 H 0.000000 0.366151 -0.042054 0.567926 Mulliken charges: 1 1 C -0.064893 2 C -0.305917 3 H 0.128401 4 C -0.305917 5 H 0.148633 6 H 0.160610 7 C -0.064893 8 H 0.148633 9 H 0.160610 10 H 0.128401 11 C -0.339463 12 H 0.136851 13 H 0.135779 14 C -0.339463 15 H 0.135779 16 H 0.136851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.063508 2 C 0.003326 4 C 0.003326 7 C 0.063508 11 C -0.066833 14 C -0.066833 Electronic spatial extent (au): = 946.8094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9775 YY= -35.4603 ZZ= -40.3868 XY= 0.2367 XZ= 0.5396 YZ= -0.6577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7026 YY= 2.8146 ZZ= -2.1120 XY= 0.2367 XZ= 0.5396 YZ= -0.6577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.5925 YYYY= -109.2446 ZZZZ= -62.1266 XXXY= 11.8834 XXXZ= 13.8301 YYYX= -0.1158 YYYZ= -2.7415 ZZZX= -0.8053 ZZZY= 0.7731 XXYY= -192.6755 XXZZ= -221.7279 YYZZ= -29.9495 XXYZ= -2.7468 YYXZ= 0.6442 ZZXY= -1.0047 N-N= 2.109458805107D+02 E-N=-9.640083872168D+02 KE= 2.323538781310D+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 0.041704094 0.023472683 -0.015165021 2 6 -0.039039768 -0.024804565 -0.018711713 3 1 -0.012151569 -0.004894188 0.003786832 4 6 0.039039743 0.024804646 0.018711733 5 1 0.016758863 0.002458557 -0.004843733 6 1 -0.000435181 0.015556095 0.011697667 7 6 -0.041704091 -0.023472678 0.015165019 8 1 -0.016758870 -0.002458559 0.004843732 9 1 0.000435188 -0.015556099 -0.011697652 10 1 0.012151590 0.004894117 -0.003786856 11 6 -0.020714272 -0.019136306 0.029415337 12 1 -0.003593651 0.003172487 -0.012155618 13 1 0.010653742 0.005189368 -0.004491451 14 6 0.020714292 0.019136280 -0.029415351 15 1 -0.010653732 -0.005189420 0.004491434 16 1 0.003593622 -0.003172416 0.012155639 ------------------------------------------------------------------- Cartesian Forces: Max 0.041704094 RMS 0.018116402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019927705 RMS 0.008181448 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.46492956D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04351792 RMS(Int)= 0.00118131 Iteration 2 RMS(Cart)= 0.00142669 RMS(Int)= 0.00015221 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00015221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R2 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R3 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R4 2.91018 0.00481 0.00000 0.01604 0.01604 2.92622 R5 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R6 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R7 2.91018 -0.01006 0.00000 -0.03356 -0.03356 2.87662 R8 2.02201 0.01726 0.00000 0.04460 0.04460 2.06661 R9 2.02201 0.01933 0.00000 0.04996 0.04996 2.07197 R10 2.02201 0.01321 0.00000 0.03415 0.03415 2.05616 R11 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R12 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 R13 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 R14 2.02201 0.01196 0.00000 0.03090 0.03090 2.05291 R15 2.02201 0.01209 0.00000 0.03125 0.03125 2.05326 A1 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A2 2.09440 0.01517 0.00000 0.06464 0.06464 2.15904 A3 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A4 1.91063 0.01153 0.00000 0.05730 0.05699 1.96762 A5 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A6 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A7 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A8 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A9 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A10 1.91063 0.01153 0.00000 0.05730 0.05699 1.96762 A11 1.91063 -0.00147 0.00000 0.00085 0.00075 1.91138 A12 1.91063 -0.00354 0.00000 -0.01288 -0.01325 1.89739 A13 1.91063 -0.00429 0.00000 -0.01742 -0.01787 1.89276 A14 1.91063 -0.00224 0.00000 -0.00109 -0.00132 1.90931 A15 1.91063 0.00001 0.00000 -0.02676 -0.02700 1.88363 A16 2.09440 -0.01084 0.00000 -0.05094 -0.05094 2.04346 A17 2.09440 0.01517 0.00000 0.06464 0.06464 2.15904 A18 2.09440 -0.00433 0.00000 -0.01371 -0.01371 2.08069 A19 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A20 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A21 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 A22 2.09440 0.00230 0.00000 0.01318 0.01318 2.10758 A23 2.09440 0.00384 0.00000 0.02200 0.02200 2.11640 A24 2.09440 -0.00615 0.00000 -0.03519 -0.03519 2.05921 D1 0.52360 0.00037 0.00000 0.04401 0.04421 0.56781 D2 2.61799 0.00300 0.00000 0.06947 0.06932 2.68732 D3 -1.57080 -0.00098 0.00000 0.02536 0.02528 -1.54552 D4 -2.61799 0.00032 0.00000 0.04222 0.04244 -2.57556 D5 -0.52360 0.00296 0.00000 0.06768 0.06755 -0.45605 D6 1.57080 -0.00103 0.00000 0.02357 0.02351 1.59430 D7 3.14159 0.00035 0.00000 0.00868 0.00869 -3.13291 D8 0.00000 0.00040 0.00000 0.00994 0.00995 0.00995 D9 0.00000 0.00030 0.00000 0.00689 0.00688 0.00688 D10 3.14159 0.00035 0.00000 0.00815 0.00814 -3.13345 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.04720 0.00091 0.00000 0.01427 0.01451 -1.03269 D13 1.04720 -0.00215 0.00000 -0.02587 -0.02571 1.02149 D14 1.04720 -0.00091 0.00000 -0.01427 -0.01451 1.03269 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 -1.04720 -0.00305 0.00000 -0.04014 -0.04022 -1.08742 D17 -1.04720 0.00215 0.00000 0.02587 0.02571 -1.02149 D18 1.04720 0.00305 0.00000 0.04014 0.04022 1.08742 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 -0.52360 -0.00037 0.00000 -0.04401 -0.04421 -0.56781 D21 2.61799 -0.00032 0.00000 -0.04222 -0.04244 2.57556 D22 -2.61799 -0.00300 0.00000 -0.06947 -0.06932 -2.68732 D23 0.52360 -0.00296 0.00000 -0.06768 -0.06755 0.45605 D24 1.57080 0.00098 0.00000 -0.02536 -0.02528 1.54552 D25 -1.57080 0.00103 0.00000 -0.02357 -0.02351 -1.59430 D26 0.00000 -0.00040 0.00000 -0.00994 -0.00995 -0.00995 D27 3.14159 -0.00035 0.00000 -0.00867 -0.00869 3.13291 D28 3.14159 -0.00035 0.00000 -0.00815 -0.00814 3.13345 D29 0.00000 -0.00030 0.00000 -0.00689 -0.00688 -0.00688 Item Value Threshold Converged? Maximum Force 0.019928 0.000450 NO RMS Force 0.008181 0.000300 NO Maximum Displacement 0.145705 0.001800 NO RMS Displacement 0.042924 0.001200 NO Predicted change in Energy=-7.921249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.559365 -0.569465 -1.863509 2 6 0 1.411518 -0.672511 -0.606354 3 1 0 -0.454832 -0.959600 -1.807826 4 6 0 1.083133 -1.928334 0.237974 5 1 0 2.463935 -0.696494 -0.902674 6 1 0 1.255635 0.218548 0.013235 7 6 0 1.935287 -2.031380 1.495128 8 1 0 0.030716 -1.904351 0.534294 9 1 0 1.239016 -2.819392 -0.381616 10 1 0 2.949483 -1.641245 1.439446 11 6 0 0.989176 -0.031388 -3.008527 12 1 0 0.343650 0.029002 -3.880427 13 1 0 1.999411 0.358791 -3.094222 14 6 0 1.505475 -2.569457 2.640147 15 1 0 0.495240 -2.959636 2.725841 16 1 0 2.151002 -2.629847 3.512046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522242 0.000000 3 H 1.088072 2.238128 0.000000 4 C 2.556773 1.548489 2.736618 0.000000 5 H 2.136990 1.093601 3.067202 2.173734 0.000000 6 H 2.151261 1.096438 2.762245 2.165494 1.770927 7 C 3.912901 2.556773 4.215553 1.522242 2.794789 8 H 2.794789 2.173734 2.571738 1.093601 3.073166 9 H 2.778508 2.165494 2.891717 1.096438 2.505719 10 H 4.215553 2.736619 4.753817 2.238128 2.571738 11 C 1.336163 2.521873 2.094856 3.761250 2.655540 12 H 2.114865 3.514543 2.431168 4.619439 3.726790 13 H 2.109514 2.756572 3.068595 4.144157 2.476346 14 C 5.017768 3.761250 5.120440 2.521873 4.120463 15 H 5.174859 4.144157 5.045485 2.756572 4.707834 16 H 5.972861 4.619439 6.154765 3.514543 4.829652 6 7 8 9 10 6 H 0.000000 7 C 2.778508 0.000000 8 H 2.505719 2.136990 0.000000 9 H 3.063538 2.151261 1.770927 0.000000 10 H 2.891717 1.088072 3.067202 2.762244 0.000000 11 C 3.043767 5.017768 4.120463 3.838756 5.120440 12 H 4.003529 5.972861 4.829652 4.599642 6.154765 13 H 3.198306 5.174859 4.707834 4.247032 5.045486 14 C 3.838756 1.336163 2.655540 3.043767 2.094856 15 H 4.247032 2.109514 2.476346 3.198306 3.068595 16 H 4.599642 2.114865 3.726790 4.003529 2.431168 11 12 13 14 15 11 C 0.000000 12 H 1.086536 0.000000 13 H 1.086351 1.862371 0.000000 14 C 6.214167 7.114752 6.457677 0.000000 15 H 6.457677 7.252428 6.866413 1.086351 0.000000 16 H 7.114752 8.061305 7.252428 1.086536 1.862371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.908539 -0.407296 0.138885 2 6 0 -0.617990 0.391894 0.252907 3 1 0 -1.836360 -1.485504 0.266000 4 6 0 0.617990 -0.391894 -0.252907 5 1 0 -0.728854 1.312721 -0.326532 6 1 0 -0.453431 0.670218 1.300586 7 6 0 1.908539 0.407296 -0.138885 8 1 0 0.728854 -1.312721 0.326532 9 1 0 0.453431 -0.670218 -1.300586 10 1 0 1.836360 1.485504 -0.266000 11 6 0 -3.102105 0.142392 -0.103139 12 1 0 -4.000091 -0.465781 -0.168752 13 1 0 -3.201824 1.215255 -0.241631 14 6 0 3.102105 -0.142392 0.103139 15 1 0 3.201824 -1.215255 0.241631 16 1 0 4.000092 0.465781 0.168751 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0112627 1.2796717 1.2352097 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0084472836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.26D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004147 -0.000013 -0.000637 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607893515 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 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 0.008464030 0.002366220 0.001324711 2 6 -0.010286091 -0.007238985 -0.004637419 3 1 -0.002093812 0.000216047 0.001437855 4 6 0.010286086 0.007238982 0.004637419 5 1 0.002791425 0.002256880 0.001474986 6 1 0.000904230 0.001565553 0.001628991 7 6 -0.008464037 -0.002366195 -0.001324696 8 1 -0.002791420 -0.002256878 -0.001474986 9 1 -0.000904235 -0.001565552 -0.001629003 10 1 0.002093819 -0.000216068 -0.001437862 11 6 -0.003858324 -0.004052936 0.004245637 12 1 0.001324415 0.001188607 -0.000863920 13 1 0.000754442 0.000819370 -0.002454537 14 6 0.003858328 0.004052935 -0.004245635 15 1 -0.000754436 -0.000819388 0.002454531 16 1 -0.001324421 -0.001188592 0.000863927 ------------------------------------------------------------------- Cartesian Forces: Max 0.010286091 RMS 0.003800791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005577978 RMS 0.001793188 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= -8.72D-03 DEPred=-7.92D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5440D-01 Trust test= 1.10D+00 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01238 0.01238 Eigenvalues --- 0.02676 0.02681 0.02681 0.02682 0.03959 Eigenvalues --- 0.03961 0.05164 0.05307 0.09215 0.09248 Eigenvalues --- 0.12767 0.12824 0.14996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.20444 0.21994 Eigenvalues --- 0.22000 0.22753 0.27426 0.28519 0.28873 Eigenvalues --- 0.36875 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38616 Eigenvalues --- 0.53880 0.53930 RFO step: Lambda=-2.78242911D-03 EMin= 2.33644239D-03 Quartic linear search produced a step of 0.26061. Iteration 1 RMS(Cart)= 0.10084307 RMS(Int)= 0.00422945 Iteration 2 RMS(Cart)= 0.00526489 RMS(Int)= 0.00007132 Iteration 3 RMS(Cart)= 0.00001501 RMS(Int)= 0.00007019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87662 -0.00558 -0.00875 -0.01768 -0.02643 2.85019 R2 2.05616 0.00195 0.00890 0.00009 0.00899 2.06514 R3 2.52498 -0.00219 -0.00938 0.00164 -0.00774 2.51724 R4 2.92622 -0.00394 0.00418 -0.01989 -0.01571 2.91051 R5 2.06661 0.00224 0.01162 -0.00091 0.01072 2.07732 R6 2.07197 0.00207 0.01302 -0.00246 0.01056 2.08252 R7 2.87662 -0.00558 -0.00875 -0.01768 -0.02643 2.85019 R8 2.06661 0.00224 0.01162 -0.00091 0.01072 2.07732 R9 2.07197 0.00207 0.01302 -0.00246 0.01056 2.08252 R10 2.05616 0.00195 0.00890 0.00009 0.00899 2.06514 R11 2.52498 -0.00219 -0.00938 0.00164 -0.00774 2.51724 R12 2.05326 -0.00003 0.00814 -0.00589 0.00226 2.05551 R13 2.05291 0.00119 0.00805 -0.00182 0.00623 2.05914 R14 2.05291 0.00119 0.00805 -0.00182 0.00623 2.05914 R15 2.05326 -0.00003 0.00814 -0.00589 0.00226 2.05551 A1 2.04346 -0.00301 -0.01327 -0.00921 -0.02252 2.02094 A2 2.15904 0.00397 0.01685 0.00989 0.02670 2.18574 A3 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A4 1.96762 -0.00024 0.01485 -0.00664 0.00805 1.97567 A5 1.89276 0.00114 -0.00466 0.02125 0.01641 1.90917 A6 1.90931 0.00026 -0.00035 0.00357 0.00319 1.91250 A7 1.91138 -0.00016 0.00019 0.00041 0.00039 1.91177 A8 1.89739 0.00020 -0.00345 0.00077 -0.00282 1.89457 A9 1.88363 -0.00126 -0.00704 -0.02019 -0.02730 1.85633 A10 1.96762 -0.00024 0.01485 -0.00664 0.00805 1.97567 A11 1.91138 -0.00016 0.00019 0.00041 0.00039 1.91177 A12 1.89739 0.00020 -0.00345 0.00077 -0.00282 1.89457 A13 1.89276 0.00114 -0.00466 0.02125 0.01641 1.90917 A14 1.90931 0.00026 -0.00035 0.00358 0.00319 1.91250 A15 1.88363 -0.00126 -0.00704 -0.02019 -0.02730 1.85633 A16 2.04346 -0.00301 -0.01327 -0.00921 -0.02252 2.02094 A17 2.15904 0.00397 0.01685 0.00989 0.02670 2.18574 A18 2.08069 -0.00096 -0.00357 -0.00071 -0.00432 2.07637 A19 2.11640 0.00101 0.00573 0.00348 0.00921 2.12561 A20 2.10758 0.00197 0.00344 0.01243 0.01586 2.12344 A21 2.05921 -0.00297 -0.00917 -0.01590 -0.02507 2.03414 A22 2.10758 0.00197 0.00344 0.01243 0.01586 2.12344 A23 2.11640 0.00101 0.00573 0.00348 0.00921 2.12561 A24 2.05921 -0.00297 -0.00917 -0.01590 -0.02507 2.03414 D1 0.56781 0.00086 0.01152 0.17963 0.19113 0.75894 D2 2.68732 0.00129 0.01807 0.19063 0.20870 2.89602 D3 -1.54552 0.00058 0.00659 0.18055 0.18706 -1.35845 D4 -2.57556 0.00066 0.01106 0.16391 0.17501 -2.40055 D5 -0.45605 0.00110 0.01760 0.17491 0.19258 -0.26347 D6 1.59430 0.00039 0.00613 0.16483 0.17094 1.76524 D7 -3.13291 0.00044 0.00226 0.02028 0.02258 -3.11032 D8 0.00995 0.00031 0.00259 0.01485 0.01749 0.02744 D9 0.00688 0.00023 0.00179 0.00423 0.00598 0.01285 D10 -3.13345 0.00011 0.00212 -0.00119 0.00088 -3.13257 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.03269 0.00117 0.00378 0.02290 0.02673 -1.00596 D13 1.02149 -0.00031 -0.00670 -0.00073 -0.00736 1.01413 D14 1.03269 -0.00117 -0.00378 -0.02290 -0.02673 1.00596 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.08742 -0.00149 -0.01048 -0.02362 -0.03409 -1.12150 D17 -1.02149 0.00031 0.00670 0.00073 0.00736 -1.01413 D18 1.08742 0.00149 0.01048 0.02362 0.03409 1.12150 D19 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.56781 -0.00086 -0.01152 -0.17963 -0.19113 -0.75894 D21 2.57556 -0.00066 -0.01106 -0.16391 -0.17501 2.40055 D22 -2.68732 -0.00129 -0.01807 -0.19063 -0.20870 -2.89602 D23 0.45605 -0.00110 -0.01760 -0.17491 -0.19258 0.26347 D24 1.54552 -0.00058 -0.00659 -0.18055 -0.18706 1.35845 D25 -1.59430 -0.00039 -0.00613 -0.16483 -0.17094 -1.76524 D26 -0.00995 -0.00031 -0.00259 -0.01485 -0.01749 -0.02744 D27 3.13291 -0.00044 -0.00226 -0.02028 -0.02258 3.11032 D28 3.13345 -0.00011 -0.00212 0.00119 -0.00088 3.13257 D29 -0.00688 -0.00023 -0.00179 -0.00423 -0.00598 -0.01285 Item Value Threshold Converged? Maximum Force 0.005578 0.000450 NO RMS Force 0.001793 0.000300 NO Maximum Displacement 0.252765 0.001800 NO RMS Displacement 0.101544 0.001200 NO Predicted change in Energy=-2.110773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551331 -0.529682 -1.828709 2 6 0 1.371924 -0.644799 -0.568465 3 1 0 -0.495485 -0.831723 -1.743737 4 6 0 1.122727 -1.956046 0.200084 5 1 0 2.439087 -0.562737 -0.819121 6 1 0 1.143925 0.201721 0.099276 7 6 0 1.943320 -2.071163 1.460328 8 1 0 0.055564 -2.038108 0.450740 9 1 0 1.350726 -2.802566 -0.467656 10 1 0 2.990136 -1.769122 1.375356 11 6 0 0.999696 -0.078746 -2.999192 12 1 0 0.349679 0.007494 -3.867062 13 1 0 2.036888 0.226270 -3.135336 14 6 0 1.494955 -2.522099 2.630811 15 1 0 0.457763 -2.827115 2.766955 16 1 0 2.144972 -2.608339 3.498681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508257 0.000000 3 H 1.092827 2.214367 0.000000 4 C 2.544997 1.540175 2.767879 0.000000 5 H 2.141024 1.099272 3.088524 2.170920 0.000000 6 H 2.145517 1.102024 2.674391 2.160225 1.762183 7 C 3.889930 2.544997 4.213076 1.508257 2.777952 8 H 2.777952 2.170920 2.564127 1.099272 3.077409 9 H 2.767218 2.160225 2.986820 1.102024 2.514933 10 H 4.213076 2.767879 4.770431 2.214367 2.564127 11 C 1.332068 2.523371 2.092536 3.711437 2.656841 12 H 2.117570 3.514429 2.434562 4.582005 3.739082 13 H 2.117928 2.791015 3.077143 4.089404 2.479748 14 C 4.974683 3.711437 5.094693 2.523371 4.078298 15 H 5.138782 4.089404 5.023606 2.791015 4.681131 16 H 5.936462 4.582005 6.132807 3.514429 4.786899 6 7 8 9 10 6 H 0.000000 7 C 2.767218 0.000000 8 H 2.514933 2.141024 0.000000 9 H 3.064297 2.145517 1.762183 0.000000 10 H 2.986820 1.092827 3.088524 2.674391 0.000000 11 C 3.114477 4.974683 4.078298 3.735116 5.094693 12 H 4.049739 5.936462 4.786899 4.522663 6.132807 13 H 3.355696 5.138782 4.681131 4.094041 5.023606 14 C 3.735116 1.332068 2.656841 3.114477 2.092536 15 H 4.094042 2.117928 2.479748 3.355696 3.077143 16 H 4.522663 2.117570 3.739082 4.049739 2.434562 11 12 13 14 15 11 C 0.000000 12 H 1.087730 0.000000 13 H 1.089650 1.852015 0.000000 14 C 6.157288 7.066318 6.410591 0.000000 15 H 6.410591 7.215044 6.830361 1.089650 0.000000 16 H 7.066318 8.019964 7.215044 1.087730 1.852015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895915 -0.401314 0.165355 2 6 0 -0.599459 0.351142 0.332239 3 1 0 -1.841598 -1.481977 0.318613 4 6 0 0.599459 -0.351142 -0.332239 5 1 0 -0.708894 1.363170 -0.082758 6 1 0 -0.381271 0.477488 1.405033 7 6 0 1.895915 0.401314 -0.165355 8 1 0 0.708894 -1.363170 0.082758 9 1 0 0.381270 -0.477488 -1.405033 10 1 0 1.841598 1.481977 -0.318613 11 6 0 -3.072293 0.150294 -0.128365 12 1 0 -3.979916 -0.443903 -0.207782 13 1 0 -3.175219 1.221709 -0.298107 14 6 0 3.072293 -0.150294 0.128365 15 1 0 3.175219 -1.221709 0.298106 16 1 0 3.979916 0.443903 0.207782 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3371032 1.2959290 1.2595398 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6865664803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.25D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999474 -0.032407 -0.000917 0.001142 Ang= -3.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610329570 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0103 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 -0.000791105 0.000009660 0.002506256 2 6 0.000699673 0.000727021 -0.001032607 3 1 0.000323550 0.001048393 0.000239776 4 6 -0.000699671 -0.000727031 0.001032608 5 1 -0.000568443 0.000894361 0.000427079 6 1 -0.000366816 -0.000819492 -0.000333903 7 6 0.000791106 -0.000009668 -0.002506258 8 1 0.000568444 -0.000894360 -0.000427078 9 1 0.000366816 0.000819494 0.000333902 10 1 -0.000323553 -0.001048381 -0.000239773 11 6 0.000942816 -0.000249630 -0.001900366 12 1 0.000580004 -0.000307508 0.000345915 13 1 -0.000810386 -0.000033675 -0.000059171 14 6 -0.000942815 0.000249629 0.001900363 15 1 0.000810384 0.000033684 0.000059174 16 1 -0.000580002 0.000307503 -0.000345917 ------------------------------------------------------------------- Cartesian Forces: Max 0.002506258 RMS 0.000872032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459700 RMS 0.000529482 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 2 3 DE= -2.44D-03 DEPred=-2.11D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.62D-01 DXNew= 8.4853D-01 1.9870D+00 Trust test= 1.15D+00 RLast= 6.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00237 0.00237 0.01249 0.01281 Eigenvalues --- 0.02681 0.02681 0.02681 0.02746 0.03816 Eigenvalues --- 0.03847 0.05270 0.05279 0.09318 0.09393 Eigenvalues --- 0.12853 0.12910 0.15276 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16038 0.20647 0.21942 Eigenvalues --- 0.22000 0.22718 0.27268 0.28519 0.29765 Eigenvalues --- 0.37113 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.39152 Eigenvalues --- 0.53930 0.54821 RFO step: Lambda=-9.75273444D-04 EMin= 1.55557656D-03 Quartic linear search produced a step of 0.55697. Iteration 1 RMS(Cart)= 0.10806178 RMS(Int)= 0.01388132 Iteration 2 RMS(Cart)= 0.01845425 RMS(Int)= 0.00013439 Iteration 3 RMS(Cart)= 0.00017335 RMS(Int)= 0.00004180 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85019 -0.00105 -0.01472 0.00287 -0.01185 2.83834 R2 2.06514 -0.00058 0.00501 -0.00413 0.00087 2.06602 R3 2.51724 0.00146 -0.00431 0.00527 0.00096 2.51821 R4 2.91051 0.00099 -0.00875 0.01094 0.00218 2.91269 R5 2.07732 -0.00058 0.00597 -0.00437 0.00160 2.07892 R6 2.08252 -0.00076 0.00588 -0.00479 0.00109 2.08361 R7 2.85019 -0.00105 -0.01472 0.00287 -0.01185 2.83834 R8 2.07732 -0.00058 0.00597 -0.00437 0.00160 2.07892 R9 2.08252 -0.00076 0.00588 -0.00479 0.00109 2.08361 R10 2.06514 -0.00058 0.00501 -0.00413 0.00087 2.06601 R11 2.51724 0.00146 -0.00431 0.00527 0.00096 2.51821 R12 2.05551 -0.00065 0.00126 -0.00214 -0.00088 2.05463 R13 2.05914 -0.00077 0.00347 -0.00401 -0.00054 2.05860 R14 2.05914 -0.00077 0.00347 -0.00401 -0.00054 2.05860 R15 2.05551 -0.00065 0.00126 -0.00214 -0.00088 2.05463 A1 2.02094 -0.00018 -0.01254 0.00491 -0.00772 2.01322 A2 2.18574 0.00026 0.01487 -0.00524 0.00954 2.19528 A3 2.07637 -0.00008 -0.00241 0.00080 -0.00169 2.07467 A4 1.97567 -0.00046 0.00448 -0.00343 0.00099 1.97665 A5 1.90917 0.00028 0.00914 -0.00211 0.00697 1.91614 A6 1.91250 -0.00008 0.00178 -0.00501 -0.00321 1.90929 A7 1.91177 0.00023 0.00022 0.00399 0.00408 1.91585 A8 1.89457 0.00022 -0.00157 0.00062 -0.00097 1.89359 A9 1.85633 -0.00018 -0.01521 0.00660 -0.00861 1.84772 A10 1.97567 -0.00046 0.00448 -0.00343 0.00099 1.97665 A11 1.91177 0.00023 0.00022 0.00399 0.00408 1.91585 A12 1.89457 0.00022 -0.00157 0.00062 -0.00097 1.89359 A13 1.90917 0.00028 0.00914 -0.00211 0.00697 1.91614 A14 1.91250 -0.00008 0.00178 -0.00501 -0.00321 1.90929 A15 1.85633 -0.00018 -0.01521 0.00660 -0.00861 1.84772 A16 2.02094 -0.00018 -0.01254 0.00491 -0.00772 2.01322 A17 2.18574 0.00026 0.01487 -0.00524 0.00954 2.19528 A18 2.07637 -0.00008 -0.00241 0.00080 -0.00169 2.07467 A19 2.12561 0.00007 0.00513 -0.00180 0.00332 2.12893 A20 2.12344 0.00018 0.00883 -0.00355 0.00527 2.12871 A21 2.03414 -0.00024 -0.01396 0.00538 -0.00859 2.02555 A22 2.12344 0.00018 0.00883 -0.00355 0.00527 2.12871 A23 2.12561 0.00007 0.00513 -0.00180 0.00332 2.12893 A24 2.03414 -0.00024 -0.01396 0.00538 -0.00859 2.02555 D1 0.75894 0.00044 0.10645 0.10811 0.21452 0.97346 D2 2.89602 0.00062 0.11624 0.10934 0.22563 3.12165 D3 -1.35845 0.00052 0.10419 0.11323 0.21740 -1.14105 D4 -2.40055 0.00067 0.09747 0.13879 0.23623 -2.16432 D5 -0.26347 0.00085 0.10726 0.14002 0.24734 -0.01613 D6 1.76524 0.00075 0.09521 0.14391 0.23911 2.00435 D7 -3.11032 -0.00040 0.01258 -0.03582 -0.02324 -3.13356 D8 0.02744 -0.00024 0.00974 -0.02529 -0.01554 0.01190 D9 0.01285 -0.00018 0.00333 -0.00421 -0.00089 0.01197 D10 -3.13257 -0.00001 0.00049 0.00632 0.00681 -3.12576 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -1.00596 0.00021 0.01489 -0.00217 0.01272 -0.99324 D13 1.01413 0.00024 -0.00410 0.00821 0.00413 1.01826 D14 1.00596 -0.00021 -0.01489 0.00217 -0.01272 0.99324 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.12150 0.00004 -0.01898 0.01038 -0.00859 -1.13010 D17 -1.01413 -0.00024 0.00410 -0.00821 -0.00413 -1.01826 D18 1.12150 -0.00004 0.01898 -0.01038 0.00859 1.13010 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.75894 -0.00044 -0.10645 -0.10811 -0.21452 -0.97346 D21 2.40055 -0.00067 -0.09747 -0.13879 -0.23623 2.16432 D22 -2.89602 -0.00062 -0.11624 -0.10934 -0.22563 -3.12165 D23 0.26347 -0.00085 -0.10726 -0.14002 -0.24734 0.01613 D24 1.35845 -0.00052 -0.10419 -0.11323 -0.21740 1.14105 D25 -1.76524 -0.00075 -0.09521 -0.14392 -0.23911 -2.00435 D26 -0.02744 0.00024 -0.00974 0.02529 0.01554 -0.01190 D27 3.11032 0.00040 -0.01258 0.03582 0.02324 3.13356 D28 3.13257 0.00001 -0.00049 -0.00632 -0.00681 3.12576 D29 -0.01285 0.00018 -0.00333 0.00421 0.00089 -0.01197 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.323574 0.001800 NO RMS Displacement 0.125093 0.001200 NO Predicted change in Energy=-1.341685D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.524355 -0.467853 -1.780444 2 6 0 1.324664 -0.609826 -0.517387 3 1 0 -0.546681 -0.663165 -1.680376 4 6 0 1.169987 -1.991019 0.149006 5 1 0 2.386996 -0.414019 -0.725645 6 1 0 1.011294 0.163394 0.203488 7 6 0 1.970296 -2.132992 1.412064 8 1 0 0.107655 -2.186826 0.357264 9 1 0 1.483357 -2.764239 -0.571869 10 1 0 3.041333 -1.937680 1.311995 11 6 0 1.008855 -0.136070 -2.976665 12 1 0 0.369694 -0.043576 -3.851341 13 1 0 2.069332 0.055042 -3.136603 14 6 0 1.485796 -2.464775 2.608284 15 1 0 0.425319 -2.655887 2.768223 16 1 0 2.124957 -2.557269 3.482960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501987 0.000000 3 H 1.093288 2.203934 0.000000 4 C 2.541585 1.541331 2.838448 0.000000 5 H 2.141246 1.100118 3.095166 2.175559 0.000000 6 H 2.138123 1.102601 2.580587 2.160936 1.757626 7 C 3.880147 2.541585 4.249559 1.501987 2.774581 8 H 2.774581 2.175559 2.627104 1.100118 3.083980 9 H 2.766537 2.160936 3.124797 1.102601 2.522646 10 H 4.249559 2.838448 4.842780 2.203934 2.627104 11 C 1.332578 2.524327 2.092340 3.638216 2.653982 12 H 2.119562 3.513951 2.436539 4.520595 3.738544 13 H 2.121212 2.803011 3.078952 3.973716 2.476621 14 C 4.916605 3.638216 5.076354 2.524327 4.016571 15 H 5.048532 3.973716 4.970489 2.803011 4.591433 16 H 5.884812 4.520595 6.114354 3.513951 4.730173 6 7 8 9 10 6 H 0.000000 7 C 2.766537 0.000000 8 H 2.522646 2.141246 0.000000 9 H 3.065135 2.138123 1.757626 0.000000 10 H 3.124797 1.093288 3.095166 2.580587 0.000000 11 C 3.194222 4.916605 4.016571 3.593809 5.076354 12 H 4.110489 5.884812 4.730173 4.404224 6.114354 13 H 3.505338 5.048532 4.591433 3.856109 4.970489 14 C 3.593809 1.332578 2.653982 3.194222 2.092340 15 H 3.856109 2.121212 2.476621 3.505338 3.078952 16 H 4.404224 2.119562 3.738544 4.110489 2.436539 11 12 13 14 15 11 C 0.000000 12 H 1.087262 0.000000 13 H 1.089365 1.846441 0.000000 14 C 6.069760 6.988179 6.300295 0.000000 15 H 6.300295 7.116592 6.702155 1.089365 0.000000 16 H 6.988179 7.949313 7.116592 1.087262 1.846441 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.884855 -0.420184 0.186157 2 6 0 -0.573034 0.265169 0.441862 3 1 0 -1.871954 -1.508650 0.287914 4 6 0 0.573034 -0.265169 -0.441862 5 1 0 -0.684681 1.349738 0.295216 6 1 0 -0.290057 0.131481 1.499114 7 6 0 1.884855 0.420184 -0.186157 8 1 0 0.684681 -1.349738 -0.295216 9 1 0 0.290057 -0.131481 -1.499114 10 1 0 1.871954 1.508650 -0.287914 11 6 0 -3.025799 0.181211 -0.149006 12 1 0 -3.944342 -0.376924 -0.313024 13 1 0 -3.092343 1.260829 -0.278287 14 6 0 3.025799 -0.181211 0.149006 15 1 0 3.092343 -1.260829 0.278287 16 1 0 3.944342 0.376924 0.313024 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9805803 1.3196489 1.2951853 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2441128560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.36D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997516 -0.070393 -0.001136 0.002253 Ang= -8.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611506308 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0103 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 -0.002613253 -0.000862686 0.000111264 2 6 0.003147375 0.004110522 0.001156869 3 1 0.000582882 0.000740108 -0.000230535 4 6 -0.003147372 -0.004110528 -0.001156869 5 1 -0.000954912 -0.000598388 -0.000229322 6 1 -0.000325637 -0.001458447 -0.000450699 7 6 0.002613252 0.000862696 -0.000111266 8 1 0.000954911 0.000598387 0.000229321 9 1 0.000325637 0.001458447 0.000450701 10 1 -0.000582881 -0.000740110 0.000230534 11 6 0.001415815 -0.000261799 -0.001699844 12 1 -0.000258564 -0.000255166 0.000465702 13 1 -0.000432050 0.000253660 0.000811634 14 6 -0.001415817 0.000261805 0.001699846 15 1 0.000432051 -0.000253661 -0.000811634 16 1 0.000258566 0.000255159 -0.000465703 ------------------------------------------------------------------- Cartesian Forces: Max 0.004110528 RMS 0.001394139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575396 RMS 0.000592894 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.34D-03 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.4270D+00 2.4000D+00 Trust test= 8.77D-01 RLast= 8.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01252 0.01286 Eigenvalues --- 0.02681 0.02681 0.02704 0.02720 0.03807 Eigenvalues --- 0.03817 0.05267 0.05390 0.09344 0.09488 Eigenvalues --- 0.12873 0.12964 0.15671 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.21062 0.21924 Eigenvalues --- 0.22000 0.22724 0.27449 0.28519 0.29758 Eigenvalues --- 0.37149 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37263 0.38758 Eigenvalues --- 0.53930 0.54473 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.29216903D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26285 -0.26285 Iteration 1 RMS(Cart)= 0.04987838 RMS(Int)= 0.00087999 Iteration 2 RMS(Cart)= 0.00120569 RMS(Int)= 0.00001355 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83834 0.00112 -0.00311 0.00633 0.00321 2.84156 R2 2.06602 -0.00072 0.00023 -0.00214 -0.00191 2.06410 R3 2.51821 0.00058 0.00025 0.00071 0.00096 2.51917 R4 2.91269 0.00158 0.00057 0.00592 0.00650 2.91919 R5 2.07892 -0.00099 0.00042 -0.00308 -0.00266 2.07626 R6 2.08361 -0.00122 0.00029 -0.00377 -0.00348 2.08014 R7 2.83834 0.00112 -0.00311 0.00633 0.00321 2.84156 R8 2.07892 -0.00099 0.00042 -0.00308 -0.00266 2.07626 R9 2.08361 -0.00122 0.00029 -0.00377 -0.00348 2.08014 R10 2.06601 -0.00072 0.00023 -0.00214 -0.00191 2.06410 R11 2.51821 0.00058 0.00025 0.00071 0.00096 2.51917 R12 2.05463 -0.00024 -0.00023 -0.00041 -0.00065 2.05398 R13 2.05860 -0.00050 -0.00014 -0.00119 -0.00133 2.05727 R14 2.05860 -0.00050 -0.00014 -0.00119 -0.00133 2.05727 R15 2.05463 -0.00024 -0.00023 -0.00041 -0.00065 2.05398 A1 2.01322 0.00090 -0.00203 0.00625 0.00420 2.01743 A2 2.19528 -0.00119 0.00251 -0.00748 -0.00499 2.19030 A3 2.07467 0.00030 -0.00045 0.00125 0.00078 2.07546 A4 1.97665 -0.00081 0.00026 -0.00657 -0.00633 1.97032 A5 1.91614 0.00014 0.00183 -0.00179 0.00001 1.91615 A6 1.90929 0.00046 -0.00084 0.00423 0.00336 1.91266 A7 1.91585 0.00012 0.00107 -0.00214 -0.00108 1.91477 A8 1.89359 -0.00019 -0.00026 -0.00340 -0.00365 1.88994 A9 1.84772 0.00036 -0.00226 0.01091 0.00865 1.85637 A10 1.97665 -0.00081 0.00026 -0.00657 -0.00633 1.97032 A11 1.91585 0.00012 0.00107 -0.00214 -0.00108 1.91477 A12 1.89359 -0.00019 -0.00026 -0.00340 -0.00365 1.88994 A13 1.91614 0.00014 0.00183 -0.00179 0.00001 1.91615 A14 1.90929 0.00046 -0.00084 0.00423 0.00336 1.91266 A15 1.84772 0.00036 -0.00226 0.01091 0.00865 1.85637 A16 2.01322 0.00090 -0.00203 0.00625 0.00420 2.01743 A17 2.19528 -0.00119 0.00251 -0.00748 -0.00499 2.19030 A18 2.07467 0.00030 -0.00045 0.00125 0.00078 2.07546 A19 2.12893 -0.00027 0.00087 -0.00230 -0.00146 2.12747 A20 2.12871 -0.00054 0.00139 -0.00470 -0.00334 2.12536 A21 2.02555 0.00081 -0.00226 0.00705 0.00476 2.03031 A22 2.12871 -0.00054 0.00139 -0.00470 -0.00334 2.12536 A23 2.12893 -0.00027 0.00087 -0.00230 -0.00146 2.12747 A24 2.02555 0.00081 -0.00226 0.00705 0.00476 2.03031 D1 0.97346 0.00013 0.05639 0.03779 0.09417 1.06763 D2 3.12165 -0.00018 0.05931 0.02900 0.08831 -3.07322 D3 -1.14105 0.00059 0.05714 0.04352 0.10068 -1.04037 D4 -2.16432 0.00013 0.06209 0.03176 0.09384 -2.07048 D5 -0.01613 -0.00018 0.06501 0.02297 0.08799 0.07186 D6 2.00435 0.00059 0.06285 0.03750 0.10035 2.10471 D7 -3.13356 -0.00010 -0.00611 0.00213 -0.00398 -3.13754 D8 0.01190 -0.00042 -0.00409 -0.01471 -0.01880 -0.00689 D9 0.01197 -0.00010 -0.00023 -0.00410 -0.00433 0.00764 D10 -3.12576 -0.00042 0.00179 -0.02093 -0.01914 3.13829 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.99324 -0.00030 0.00334 -0.00859 -0.00524 -0.99848 D13 1.01826 0.00009 0.00109 0.00137 0.00244 1.02070 D14 0.99324 0.00030 -0.00334 0.00859 0.00524 0.99848 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.13010 0.00039 -0.00226 0.00996 0.00769 -1.12241 D17 -1.01826 -0.00009 -0.00109 -0.00137 -0.00244 -1.02070 D18 1.13010 -0.00039 0.00226 -0.00996 -0.00769 1.12241 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.97346 -0.00013 -0.05639 -0.03779 -0.09417 -1.06763 D21 2.16432 -0.00013 -0.06209 -0.03176 -0.09384 2.07048 D22 -3.12165 0.00018 -0.05931 -0.02900 -0.08831 3.07322 D23 0.01613 0.00018 -0.06501 -0.02297 -0.08799 -0.07186 D24 1.14105 -0.00059 -0.05714 -0.04352 -0.10068 1.04037 D25 -2.00435 -0.00059 -0.06285 -0.03750 -0.10035 -2.10471 D26 -0.01190 0.00042 0.00409 0.01471 0.01880 0.00689 D27 3.13356 0.00010 0.00611 -0.00213 0.00398 3.13754 D28 3.12576 0.00042 -0.00179 0.02093 0.01914 -3.13829 D29 -0.01197 0.00010 0.00023 0.00410 0.00433 -0.00764 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.136335 0.001800 NO RMS Displacement 0.049995 0.001200 NO Predicted change in Energy=-1.776794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.509447 -0.447690 -1.762029 2 6 0 1.306429 -0.596066 -0.495584 3 1 0 -0.568618 -0.591020 -1.660551 4 6 0 1.188222 -2.004779 0.127203 5 1 0 2.362548 -0.365007 -0.691514 6 1 0 0.960517 0.139734 0.246452 7 6 0 1.985204 -2.153155 1.393648 8 1 0 0.132103 -2.235838 0.323133 9 1 0 1.534134 -2.740579 -0.614833 10 1 0 3.063269 -2.009825 1.292171 11 6 0 1.011867 -0.165806 -2.964209 12 1 0 0.379125 -0.068036 -3.842545 13 1 0 2.078453 -0.010959 -3.117835 14 6 0 1.482784 -2.435039 2.595828 15 1 0 0.416198 -2.589886 2.749454 16 1 0 2.115526 -2.532809 3.474164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503688 0.000000 3 H 1.092275 2.207482 0.000000 4 C 2.540563 1.544769 2.877719 0.000000 5 H 2.141686 1.098710 3.095456 2.176739 0.000000 6 H 2.140684 1.100760 2.551258 2.159862 1.760748 7 C 3.878758 2.540563 4.276728 1.503688 2.772681 8 H 2.772681 2.176739 2.670476 1.098710 3.082920 9 H 2.761047 2.159862 3.183661 1.100760 2.517040 10 H 4.276728 2.877719 4.891030 2.207482 2.670476 11 C 1.333087 2.523093 2.092430 3.601354 2.651257 12 H 2.118884 3.512955 2.435739 4.490491 3.735124 13 H 2.119132 2.795455 3.076870 3.911278 2.468419 14 C 4.887521 3.601354 5.072024 2.523093 3.983169 15 H 4.995115 3.911279 4.940999 2.795455 4.536366 16 H 5.860454 4.490491 6.110685 3.512955 4.702473 6 7 8 9 10 6 H 0.000000 7 C 2.761047 0.000000 8 H 2.517040 2.141686 0.000000 9 H 3.060563 2.140684 1.760748 0.000000 10 H 3.183661 1.092275 3.095456 2.551258 0.000000 11 C 3.225575 4.887521 3.983169 3.524455 5.072024 12 H 4.135346 5.860454 4.702473 4.346798 6.110685 13 H 3.548368 4.995115 4.536366 3.743277 4.940999 14 C 3.524455 1.333087 2.651257 3.225575 2.092430 15 H 3.743277 2.119132 2.468419 3.548368 3.076870 16 H 4.346798 2.118884 3.735124 4.135346 2.435739 11 12 13 14 15 11 C 0.000000 12 H 1.086920 0.000000 13 H 1.088662 1.848290 0.000000 14 C 6.023719 6.947907 6.235136 0.000000 15 H 6.235136 7.058013 6.621105 1.088662 0.000000 16 H 6.947907 7.913560 7.058013 1.086920 1.848290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880477 -0.440662 0.175540 2 6 0 -0.560401 0.207384 0.489408 3 1 0 -1.893292 -1.531865 0.222217 4 6 0 0.560401 -0.207384 -0.489408 5 1 0 -0.671866 1.300408 0.483358 6 1 0 -0.247787 -0.066797 1.508609 7 6 0 1.880477 0.440662 -0.175540 8 1 0 0.671866 -1.300408 -0.483358 9 1 0 0.247787 0.066797 -1.508609 10 1 0 1.893292 1.531865 -0.222217 11 6 0 -3.001231 0.203786 -0.149602 12 1 0 -3.926744 -0.325036 -0.362131 13 1 0 -3.041769 1.290179 -0.206964 14 6 0 3.001231 -0.203786 0.149602 15 1 0 3.041769 -1.290179 0.206964 16 1 0 3.926744 0.325036 0.362131 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3421693 1.3330721 1.3127174 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4726600706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.44D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998900 -0.046866 -0.000568 0.001263 Ang= -5.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611683563 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0103 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 -0.000977077 0.000231240 0.000300627 2 6 0.000993162 0.002048382 0.000175988 3 1 0.000217488 -0.000188416 -0.000122457 4 6 -0.000993163 -0.002048377 -0.000175990 5 1 -0.000309161 -0.000402403 -0.000164277 6 1 -0.000007424 -0.000540817 -0.000254074 7 6 0.000977079 -0.000231255 -0.000300629 8 1 0.000309161 0.000402403 0.000164278 9 1 0.000007425 0.000540816 0.000254076 10 1 -0.000217489 0.000188425 0.000122458 11 6 0.000451951 0.000381711 -0.000523597 12 1 -0.000087223 -0.000283331 0.000066144 13 1 -0.000012062 -0.000101669 0.000238471 14 6 -0.000451951 -0.000381717 0.000523596 15 1 0.000012061 0.000101675 -0.000238470 16 1 0.000087222 0.000283332 -0.000066144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048382 RMS 0.000571360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166615 RMS 0.000267716 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.77D-04 DEPred=-1.78D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 2.4000D+00 9.9087D-01 Trust test= 9.98D-01 RLast= 3.30D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00237 0.00237 0.01250 0.01345 Eigenvalues --- 0.02639 0.02681 0.02682 0.02875 0.03835 Eigenvalues --- 0.03875 0.05065 0.05294 0.09261 0.09285 Eigenvalues --- 0.12821 0.12856 0.14973 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.20215 0.21935 Eigenvalues --- 0.22000 0.22425 0.27436 0.28519 0.28929 Eigenvalues --- 0.36851 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.38481 Eigenvalues --- 0.53930 0.54339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.39765732D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12164 -0.19420 0.07255 Iteration 1 RMS(Cart)= 0.00614325 RMS(Int)= 0.00003701 Iteration 2 RMS(Cart)= 0.00005146 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84156 0.00026 0.00125 0.00054 0.00180 2.84335 R2 2.06410 -0.00020 -0.00030 -0.00058 -0.00087 2.06323 R3 2.51917 0.00033 0.00005 0.00077 0.00081 2.51998 R4 2.91919 0.00117 0.00063 0.00407 0.00470 2.92389 R5 2.07626 -0.00035 -0.00044 -0.00103 -0.00147 2.07479 R6 2.08014 -0.00053 -0.00050 -0.00157 -0.00207 2.07807 R7 2.84156 0.00026 0.00125 0.00054 0.00180 2.84335 R8 2.07626 -0.00035 -0.00044 -0.00103 -0.00147 2.07479 R9 2.08014 -0.00053 -0.00050 -0.00157 -0.00207 2.07807 R10 2.06410 -0.00020 -0.00030 -0.00058 -0.00087 2.06323 R11 2.51917 0.00033 0.00005 0.00077 0.00081 2.51998 R12 2.05398 -0.00003 -0.00001 -0.00021 -0.00022 2.05376 R13 2.05727 -0.00006 -0.00012 -0.00022 -0.00035 2.05693 R14 2.05727 -0.00006 -0.00012 -0.00022 -0.00035 2.05693 R15 2.05398 -0.00003 -0.00001 -0.00021 -0.00022 2.05376 A1 2.01743 0.00034 0.00107 0.00150 0.00254 2.01997 A2 2.19030 -0.00055 -0.00130 -0.00245 -0.00378 2.18651 A3 2.07546 0.00021 0.00022 0.00089 0.00107 2.07653 A4 1.97032 -0.00028 -0.00084 -0.00218 -0.00303 1.96729 A5 1.91615 0.00003 -0.00050 -0.00040 -0.00092 1.91523 A6 1.91266 0.00019 0.00064 0.00153 0.00217 1.91483 A7 1.91477 0.00000 -0.00043 -0.00108 -0.00151 1.91325 A8 1.88994 -0.00008 -0.00037 -0.00074 -0.00111 1.88883 A9 1.85637 0.00017 0.00168 0.00320 0.00488 1.86124 A10 1.97032 -0.00028 -0.00084 -0.00218 -0.00303 1.96729 A11 1.91477 0.00000 -0.00043 -0.00108 -0.00151 1.91325 A12 1.88994 -0.00008 -0.00037 -0.00074 -0.00111 1.88883 A13 1.91615 0.00003 -0.00050 -0.00040 -0.00092 1.91523 A14 1.91266 0.00019 0.00064 0.00153 0.00217 1.91483 A15 1.85637 0.00017 0.00168 0.00320 0.00488 1.86124 A16 2.01743 0.00034 0.00107 0.00150 0.00254 2.01997 A17 2.19030 -0.00055 -0.00130 -0.00245 -0.00378 2.18651 A18 2.07546 0.00021 0.00022 0.00089 0.00107 2.07653 A19 2.12747 -0.00005 -0.00042 -0.00020 -0.00064 2.12683 A20 2.12536 -0.00023 -0.00079 -0.00118 -0.00199 2.12338 A21 2.03031 0.00028 0.00120 0.00149 0.00268 2.03298 A22 2.12536 -0.00023 -0.00079 -0.00118 -0.00199 2.12338 A23 2.12747 -0.00005 -0.00042 -0.00020 -0.00064 2.12683 A24 2.03031 0.00028 0.00120 0.00149 0.00268 2.03298 D1 1.06763 -0.00013 -0.00411 -0.00671 -0.01083 1.05680 D2 -3.07322 -0.00030 -0.00563 -0.00993 -0.01556 -3.08878 D3 -1.04037 0.00003 -0.00353 -0.00540 -0.00893 -1.04930 D4 -2.07048 0.00008 -0.00572 0.01180 0.00608 -2.06440 D5 0.07186 -0.00010 -0.00724 0.00859 0.00135 0.07320 D6 2.10471 0.00023 -0.00514 0.01311 0.00798 2.11269 D7 -3.13754 -0.00033 0.00120 -0.01871 -0.01750 3.12814 D8 -0.00689 -0.00006 -0.00116 -0.00664 -0.00779 -0.01469 D9 0.00764 -0.00012 -0.00046 0.00037 -0.00010 0.00754 D10 3.13829 0.00015 -0.00282 0.01244 0.00961 -3.13528 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.99848 -0.00016 -0.00156 -0.00283 -0.00439 -1.00287 D13 1.02070 0.00000 0.00000 -0.00001 -0.00002 1.02068 D14 0.99848 0.00016 0.00156 0.00283 0.00439 1.00287 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.12241 0.00015 0.00156 0.00282 0.00438 -1.11803 D17 -1.02070 0.00000 0.00000 0.00001 0.00002 -1.02068 D18 1.12241 -0.00015 -0.00156 -0.00282 -0.00438 1.11803 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.06763 0.00013 0.00411 0.00671 0.01083 -1.05680 D21 2.07048 -0.00008 0.00572 -0.01180 -0.00608 2.06440 D22 3.07322 0.00030 0.00563 0.00993 0.01556 3.08878 D23 -0.07186 0.00010 0.00724 -0.00859 -0.00135 -0.07320 D24 1.04037 -0.00003 0.00353 0.00540 0.00893 1.04930 D25 -2.10471 -0.00023 0.00514 -0.01311 -0.00798 -2.11269 D26 0.00689 0.00006 0.00116 0.00664 0.00779 0.01469 D27 3.13754 0.00033 -0.00120 0.01871 0.01750 -3.12814 D28 -3.13829 -0.00015 0.00282 -0.01244 -0.00961 3.13528 D29 -0.00764 0.00012 0.00046 -0.00037 0.00010 -0.00754 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.020738 0.001800 NO RMS Displacement 0.006168 0.001200 NO Predicted change in Energy=-2.687998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507051 -0.442008 -1.757916 2 6 0 1.307724 -0.593706 -0.493065 3 1 0 -0.569498 -0.594490 -1.658689 4 6 0 1.186927 -2.007139 0.124684 5 1 0 2.363359 -0.367800 -0.693194 6 1 0 0.965006 0.138016 0.252852 7 6 0 1.987600 -2.158837 1.389535 8 1 0 0.131292 -2.233045 0.324813 9 1 0 1.529645 -2.738861 -0.621232 10 1 0 3.064149 -2.006355 1.290308 11 6 0 1.012063 -0.164335 -2.960467 12 1 0 0.381640 -0.079010 -3.841619 13 1 0 2.079079 -0.010008 -3.110285 14 6 0 1.482588 -2.436510 2.592086 15 1 0 0.415572 -2.590837 2.741905 16 1 0 2.113011 -2.521835 3.473238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504638 0.000000 3 H 1.091813 2.209670 0.000000 4 C 2.540875 1.547255 2.874200 0.000000 5 H 2.141265 1.097930 3.096000 2.177234 0.000000 6 H 2.142273 1.099665 2.558370 2.160408 1.762453 7 C 3.878914 2.540875 4.275231 1.504638 2.772502 8 H 2.772502 2.177234 2.666505 1.097930 3.081817 9 H 2.759217 2.160408 3.175066 1.099665 2.514396 10 H 4.275231 2.874200 4.888081 2.209670 2.666505 11 C 1.333517 2.521874 2.093083 3.597869 2.647249 12 H 2.118800 3.512172 2.436302 4.483049 3.731379 13 H 2.118206 2.790257 3.076315 3.905060 2.459911 14 C 4.883874 3.597869 5.066871 2.521874 3.981003 15 H 4.987406 3.905060 4.931632 2.790257 4.531630 16 H 5.854037 4.483049 6.103047 3.512172 4.696988 6 7 8 9 10 6 H 0.000000 7 C 2.759217 0.000000 8 H 2.514396 2.141265 0.000000 9 H 3.059291 2.142273 1.762453 0.000000 10 H 3.175066 1.091813 3.096000 2.558370 0.000000 11 C 3.227855 4.883874 3.981003 3.516830 5.066871 12 H 4.141510 5.854037 4.696988 4.331698 6.103047 13 H 3.545950 4.987406 4.531630 3.734154 4.931632 14 C 3.516830 1.333517 2.647249 3.227855 2.093083 15 H 3.734154 2.118206 2.459911 3.545950 3.076315 16 H 4.331698 2.118800 3.731379 4.141510 2.436302 11 12 13 14 15 11 C 0.000000 12 H 1.086803 0.000000 13 H 1.088478 1.849569 0.000000 14 C 6.017892 6.939917 6.225814 0.000000 15 H 6.225814 7.046503 6.608787 1.088478 0.000000 16 H 6.939917 7.903933 7.046503 1.086803 1.849569 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879724 -0.441883 0.181297 2 6 0 -0.559363 0.209462 0.491669 3 1 0 -1.890783 -1.532962 0.219784 4 6 0 0.559363 -0.209462 -0.491669 5 1 0 -0.672375 1.301475 0.477990 6 1 0 -0.242149 -0.061594 1.509101 7 6 0 1.879724 0.441883 -0.181297 8 1 0 0.672375 -1.301475 -0.477990 9 1 0 0.242149 0.061594 -1.509101 10 1 0 1.890783 1.532962 -0.219783 11 6 0 -2.998263 0.204229 -0.149880 12 1 0 -3.920705 -0.324345 -0.375385 13 1 0 -3.034873 1.290574 -0.207317 14 6 0 2.998263 -0.204229 0.149880 15 1 0 3.034873 -1.290574 0.207317 16 1 0 3.920705 0.324345 0.375386 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2493556 1.3352276 1.3149769 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4936559826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001016 -0.000058 0.000044 Ang= 0.12 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611705434 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0103 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 0.000244535 -0.000586353 -0.000003295 2 6 -0.000078421 0.000648183 -0.000161523 3 1 -0.000047715 0.000166138 0.000072814 4 6 0.000078423 -0.000648188 0.000161522 5 1 0.000016933 -0.000004650 -0.000042486 6 1 0.000052128 -0.000028411 0.000128827 7 6 -0.000244538 0.000586364 0.000003298 8 1 -0.000016932 0.000004650 0.000042487 9 1 -0.000052129 0.000028411 -0.000128829 10 1 0.000047716 -0.000166143 -0.000072815 11 6 -0.000014629 -0.000147272 0.000014986 12 1 -0.000019201 0.000155342 -0.000015088 13 1 0.000012509 0.000087794 0.000017779 14 6 0.000014629 0.000147277 -0.000014985 15 1 -0.000012509 -0.000087796 -0.000017779 16 1 0.000019201 -0.000155346 0.000015087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648188 RMS 0.000200880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261279 RMS 0.000091697 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.19D-05 DEPred=-2.69D-05 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.4000D+00 1.4306D-01 Trust test= 8.14D-01 RLast= 4.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00240 0.01250 0.01604 Eigenvalues --- 0.02614 0.02681 0.02681 0.03260 0.03685 Eigenvalues --- 0.03905 0.04773 0.05307 0.08963 0.09220 Eigenvalues --- 0.12555 0.12795 0.14827 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.19612 0.21943 Eigenvalues --- 0.22001 0.22302 0.27721 0.28220 0.28519 Eigenvalues --- 0.36814 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37273 0.38572 Eigenvalues --- 0.53930 0.54275 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.04141762D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74012 0.36551 -0.16945 0.06382 Iteration 1 RMS(Cart)= 0.00304232 RMS(Int)= 0.00000704 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84335 -0.00019 0.00063 -0.00102 -0.00039 2.84296 R2 2.06323 0.00003 -0.00003 0.00007 0.00003 2.06326 R3 2.51998 0.00000 -0.00017 0.00024 0.00007 2.52005 R4 2.92389 0.00026 -0.00067 0.00168 0.00101 2.92490 R5 2.07479 0.00002 0.00000 -0.00001 -0.00001 2.07478 R6 2.07807 0.00005 0.00010 -0.00006 0.00004 2.07810 R7 2.84335 -0.00019 0.00063 -0.00102 -0.00039 2.84296 R8 2.07479 0.00002 0.00000 -0.00001 -0.00001 2.07478 R9 2.07807 0.00005 0.00010 -0.00006 0.00004 2.07810 R10 2.06323 0.00003 -0.00003 0.00007 0.00003 2.06326 R11 2.51998 0.00000 -0.00017 0.00024 0.00007 2.52005 R12 2.05376 0.00004 0.00005 0.00004 0.00009 2.05385 R13 2.05693 0.00002 -0.00002 0.00006 0.00004 2.05697 R14 2.05693 0.00002 -0.00002 0.00006 0.00004 2.05697 R15 2.05376 0.00004 0.00005 0.00004 0.00009 2.05385 A1 2.01997 -0.00004 0.00028 -0.00033 -0.00004 2.01993 A2 2.18651 0.00001 -0.00015 0.00000 -0.00013 2.18638 A3 2.07653 0.00003 -0.00009 0.00034 0.00027 2.07680 A4 1.96729 -0.00022 0.00006 -0.00084 -0.00079 1.96650 A5 1.91523 0.00002 -0.00020 -0.00022 -0.00043 1.91480 A6 1.91483 0.00018 0.00000 0.00113 0.00112 1.91595 A7 1.91325 0.00009 0.00002 -0.00003 -0.00001 1.91324 A8 1.88883 -0.00003 -0.00004 -0.00013 -0.00016 1.88867 A9 1.86124 -0.00002 0.00020 0.00015 0.00035 1.86159 A10 1.96729 -0.00022 0.00006 -0.00084 -0.00079 1.96650 A11 1.91325 0.00009 0.00002 -0.00003 -0.00001 1.91324 A12 1.88883 -0.00003 -0.00004 -0.00013 -0.00016 1.88867 A13 1.91523 0.00002 -0.00020 -0.00022 -0.00043 1.91480 A14 1.91483 0.00018 0.00000 0.00113 0.00112 1.91595 A15 1.86124 -0.00002 0.00020 0.00015 0.00035 1.86159 A16 2.01997 -0.00004 0.00028 -0.00033 -0.00004 2.01993 A17 2.18651 0.00001 -0.00015 0.00000 -0.00013 2.18638 A18 2.07653 0.00003 -0.00009 0.00034 0.00027 2.07680 A19 2.12683 0.00003 -0.00020 0.00034 0.00014 2.12696 A20 2.12338 -0.00002 -0.00017 -0.00005 -0.00022 2.12315 A21 2.03298 -0.00001 0.00036 -0.00028 0.00007 2.03306 A22 2.12338 -0.00002 -0.00017 -0.00005 -0.00022 2.12315 A23 2.12683 0.00003 -0.00020 0.00034 0.00014 2.12696 A24 2.03298 -0.00001 0.00036 -0.00028 0.00007 2.03306 D1 1.05680 0.00006 -0.00093 0.00068 -0.00026 1.05654 D2 -3.08878 0.00004 -0.00103 -0.00010 -0.00113 -3.08991 D3 -1.04930 0.00012 -0.00092 0.00061 -0.00031 -1.04960 D4 -2.06440 -0.00009 -0.00674 -0.00019 -0.00693 -2.07134 D5 0.07320 -0.00011 -0.00684 -0.00096 -0.00781 0.06540 D6 2.11269 -0.00003 -0.00673 -0.00025 -0.00698 2.10570 D7 3.12814 0.00020 0.00561 0.00038 0.00599 3.13413 D8 -0.01469 0.00000 0.00103 0.00115 0.00218 -0.01251 D9 0.00754 0.00005 -0.00037 -0.00050 -0.00088 0.00666 D10 -3.13528 -0.00015 -0.00495 0.00026 -0.00469 -3.13997 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00287 -0.00006 -0.00022 -0.00088 -0.00111 -1.00398 D13 1.02068 -0.00006 0.00000 -0.00079 -0.00079 1.01989 D14 1.00287 0.00006 0.00022 0.00088 0.00111 1.00398 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11803 0.00000 0.00022 0.00010 0.00032 -1.11772 D17 -1.02068 0.00006 0.00000 0.00079 0.00079 -1.01989 D18 1.11803 0.00000 -0.00022 -0.00010 -0.00032 1.11772 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05680 -0.00006 0.00093 -0.00068 0.00026 -1.05654 D21 2.06440 0.00009 0.00674 0.00019 0.00693 2.07134 D22 3.08878 -0.00004 0.00103 0.00010 0.00113 3.08991 D23 -0.07320 0.00011 0.00684 0.00096 0.00781 -0.06540 D24 1.04930 -0.00012 0.00092 -0.00061 0.00031 1.04960 D25 -2.11269 0.00003 0.00673 0.00025 0.00698 -2.10570 D26 0.01469 0.00000 -0.00103 -0.00115 -0.00218 0.01251 D27 -3.12814 -0.00020 -0.00561 -0.00038 -0.00599 -3.13413 D28 3.13528 0.00015 0.00495 -0.00026 0.00469 3.13997 D29 -0.00754 -0.00005 0.00037 0.00050 0.00088 -0.00666 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.007433 0.001800 NO RMS Displacement 0.003041 0.001200 NO Predicted change in Energy=-4.585565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507773 -0.445484 -1.759598 2 6 0 1.308502 -0.594186 -0.494675 3 1 0 -0.568836 -0.597266 -1.659737 4 6 0 1.186150 -2.006659 0.126294 5 1 0 2.364277 -0.370286 -0.696293 6 1 0 0.967266 0.139427 0.250091 7 6 0 1.986878 -2.155361 1.391217 8 1 0 0.130374 -2.230559 0.327912 9 1 0 1.527385 -2.740272 -0.618472 10 1 0 3.063487 -2.003579 1.291357 11 6 0 1.012092 -0.164051 -2.961604 12 1 0 0.381219 -0.075711 -3.842193 13 1 0 2.078693 -0.006074 -3.110744 14 6 0 1.482559 -2.436794 2.593224 15 1 0 0.415958 -2.594771 2.742364 16 1 0 2.113432 -2.525134 3.473813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504430 0.000000 3 H 1.091831 2.209474 0.000000 4 C 2.540482 1.547789 2.873373 0.000000 5 H 2.140766 1.097926 3.095625 2.177694 0.000000 6 H 2.142919 1.099685 2.559252 2.160768 1.762693 7 C 3.878024 2.540482 4.274068 1.504430 2.772475 8 H 2.772475 2.177694 2.665951 1.097926 3.082196 9 H 2.758230 2.160768 3.173460 1.099685 2.514613 10 H 4.274068 2.873373 4.886762 2.209474 2.665951 11 C 1.333553 2.521629 2.093291 3.600085 2.646237 12 H 2.118951 3.512058 2.436747 4.486130 3.730413 13 H 2.118129 2.789783 3.076416 3.908630 2.458411 14 C 4.884934 3.600085 5.067520 2.521629 3.983566 15 H 4.989541 3.908630 4.933390 2.789783 4.535266 16 H 5.855909 4.486130 6.104472 3.512058 4.700646 6 7 8 9 10 6 H 0.000000 7 C 2.758230 0.000000 8 H 2.514613 2.140766 0.000000 9 H 3.059543 2.142919 1.762693 0.000000 10 H 3.173460 1.091831 3.095625 2.559252 0.000000 11 C 3.226313 4.884934 3.983566 3.520328 5.067520 12 H 4.139629 5.855909 4.700646 4.336584 6.104472 13 H 3.542832 4.989541 4.535266 3.740481 4.933390 14 C 3.520328 1.333553 2.646237 3.226313 2.093291 15 H 3.740481 2.118129 2.458411 3.542832 3.076416 16 H 4.336584 2.118951 3.730413 4.139629 2.436747 11 12 13 14 15 11 C 0.000000 12 H 1.086850 0.000000 13 H 1.088502 1.849671 0.000000 14 C 6.020200 6.942784 6.228886 0.000000 15 H 6.228886 7.050054 6.612482 1.088502 0.000000 16 H 6.942784 7.907223 7.050054 1.086850 1.849671 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879549 -0.440901 0.180749 2 6 0 -0.560372 0.213212 0.489323 3 1 0 -1.890105 -1.531704 0.226925 4 6 0 0.560372 -0.213212 -0.489323 5 1 0 -0.674097 1.304993 0.466445 6 1 0 -0.244352 -0.049565 1.509316 7 6 0 1.879549 0.440901 -0.180749 8 1 0 0.674097 -1.304993 -0.466445 9 1 0 0.244352 0.049565 -1.509316 10 1 0 1.890105 1.531704 -0.226925 11 6 0 -2.999488 0.202878 -0.150380 12 1 0 -3.922703 -0.327210 -0.369292 13 1 0 -3.037287 1.289036 -0.210949 14 6 0 2.999488 -0.202878 0.150380 15 1 0 3.037287 -1.289036 0.210949 16 1 0 3.922703 0.327210 0.369292 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2851604 1.3346132 1.3140975 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4818436490 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002897 0.000040 -0.000078 Ang= 0.33 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.611710364 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0103 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 0.000112840 0.000003453 0.000011799 2 6 -0.000061733 0.000097477 -0.000171372 3 1 -0.000020360 0.000007515 0.000012230 4 6 0.000061732 -0.000097476 0.000171373 5 1 0.000027686 0.000000268 0.000021123 6 1 0.000002762 -0.000013012 0.000034514 7 6 -0.000112840 -0.000003453 -0.000011799 8 1 -0.000027686 -0.000000268 -0.000021124 9 1 -0.000002762 0.000013012 -0.000034514 10 1 0.000020360 -0.000007515 -0.000012230 11 6 -0.000058420 -0.000024384 0.000053471 12 1 0.000014121 0.000016487 -0.000009065 13 1 0.000004932 0.000000276 -0.000010580 14 6 0.000058420 0.000024384 -0.000053471 15 1 -0.000004932 -0.000000276 0.000010579 16 1 -0.000014121 -0.000016487 0.000009065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171373 RMS 0.000052569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093050 RMS 0.000023261 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.93D-06 DEPred=-4.59D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 2.4000D+00 6.4017D-02 Trust test= 1.08D+00 RLast= 2.13D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.00237 0.00237 0.01250 0.01665 Eigenvalues --- 0.02653 0.02681 0.02681 0.03404 0.03911 Eigenvalues --- 0.03989 0.04894 0.05309 0.08700 0.09212 Eigenvalues --- 0.12768 0.12790 0.15079 0.15949 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.20127 0.21942 Eigenvalues --- 0.21974 0.22000 0.26722 0.28239 0.28519 Eigenvalues --- 0.36869 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37272 0.38532 Eigenvalues --- 0.53930 0.54434 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.53328667D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12708 -0.10599 -0.03158 0.02778 -0.01728 Iteration 1 RMS(Cart)= 0.00130356 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84296 -0.00007 -0.00025 -0.00009 -0.00034 2.84262 R2 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R3 2.52005 -0.00005 0.00003 -0.00013 -0.00010 2.51995 R4 2.92490 0.00009 0.00020 0.00027 0.00047 2.92536 R5 2.07478 0.00002 0.00002 0.00004 0.00006 2.07484 R6 2.07810 0.00001 0.00002 0.00001 0.00003 2.07813 R7 2.84296 -0.00007 -0.00025 -0.00009 -0.00034 2.84262 R8 2.07478 0.00002 0.00002 0.00004 0.00006 2.07484 R9 2.07810 0.00001 0.00002 0.00001 0.00003 2.07813 R10 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R11 2.52005 -0.00005 0.00003 -0.00013 -0.00010 2.51995 R12 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 R13 2.05697 0.00001 0.00000 0.00001 0.00002 2.05699 R14 2.05697 0.00001 0.00000 0.00001 0.00002 2.05699 R15 2.05385 0.00000 0.00000 0.00001 0.00001 2.05385 A1 2.01993 -0.00003 -0.00013 -0.00004 -0.00017 2.01976 A2 2.18638 0.00004 0.00012 0.00010 0.00022 2.18660 A3 2.07680 -0.00001 0.00002 -0.00006 -0.00005 2.07675 A4 1.96650 0.00000 -0.00008 0.00004 -0.00004 1.96645 A5 1.91480 0.00002 0.00005 0.00029 0.00034 1.91514 A6 1.91595 0.00002 0.00010 0.00008 0.00018 1.91612 A7 1.91324 -0.00001 0.00005 -0.00012 -0.00007 1.91317 A8 1.88867 -0.00003 -0.00002 -0.00039 -0.00041 1.88826 A9 1.86159 0.00000 -0.00009 0.00009 0.00000 1.86159 A10 1.96650 0.00000 -0.00008 0.00004 -0.00004 1.96645 A11 1.91324 -0.00001 0.00005 -0.00012 -0.00007 1.91317 A12 1.88867 -0.00003 -0.00002 -0.00039 -0.00041 1.88826 A13 1.91480 0.00002 0.00005 0.00029 0.00034 1.91514 A14 1.91595 0.00002 0.00010 0.00008 0.00018 1.91612 A15 1.86159 0.00000 -0.00009 0.00009 0.00000 1.86159 A16 2.01993 -0.00003 -0.00013 -0.00004 -0.00017 2.01976 A17 2.18638 0.00004 0.00012 0.00010 0.00022 2.18660 A18 2.07680 -0.00001 0.00002 -0.00006 -0.00005 2.07675 A19 2.12696 0.00002 0.00008 0.00008 0.00015 2.12712 A20 2.12315 0.00000 0.00006 -0.00005 0.00001 2.12316 A21 2.03306 -0.00002 -0.00013 -0.00003 -0.00016 2.03290 A22 2.12315 0.00000 0.00006 -0.00005 0.00001 2.12316 A23 2.12696 0.00002 0.00008 0.00008 0.00015 2.12712 A24 2.03306 -0.00002 -0.00013 -0.00003 -0.00016 2.03290 D1 1.05654 0.00000 0.00246 -0.00023 0.00223 1.05877 D2 -3.08991 0.00000 0.00250 -0.00015 0.00235 -3.08755 D3 -1.04960 0.00002 0.00247 0.00018 0.00266 -1.04695 D4 -2.07134 0.00000 0.00234 -0.00009 0.00225 -2.06909 D5 0.06540 0.00000 0.00239 -0.00001 0.00238 0.06778 D6 2.10570 0.00002 0.00236 0.00032 0.00268 2.10838 D7 3.13413 0.00001 0.00003 0.00006 0.00009 3.13423 D8 -0.01251 0.00000 0.00004 -0.00016 -0.00012 -0.01262 D9 0.00666 0.00001 -0.00008 0.00020 0.00012 0.00678 D10 -3.13997 0.00000 -0.00007 -0.00002 -0.00009 -3.14007 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00398 0.00002 0.00004 0.00032 0.00036 -1.00362 D13 1.01989 0.00000 -0.00006 0.00014 0.00009 1.01998 D14 1.00398 -0.00002 -0.00004 -0.00032 -0.00036 1.00362 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11772 -0.00002 -0.00010 -0.00017 -0.00027 -1.11799 D17 -1.01989 0.00000 0.00006 -0.00014 -0.00009 -1.01998 D18 1.11772 0.00002 0.00010 0.00017 0.00027 1.11799 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05654 0.00000 -0.00246 0.00023 -0.00223 -1.05877 D21 2.07134 0.00000 -0.00234 0.00009 -0.00225 2.06909 D22 3.08991 0.00000 -0.00250 0.00015 -0.00235 3.08755 D23 -0.06540 0.00000 -0.00239 0.00001 -0.00238 -0.06778 D24 1.04960 -0.00002 -0.00247 -0.00018 -0.00266 1.04695 D25 -2.10570 -0.00002 -0.00236 -0.00032 -0.00268 -2.10838 D26 0.01251 0.00000 -0.00004 0.00016 0.00012 0.01262 D27 -3.13413 -0.00001 -0.00003 -0.00006 -0.00009 -3.13423 D28 3.13997 0.00000 0.00007 0.00002 0.00009 3.14007 D29 -0.00666 -0.00001 0.00008 -0.00020 -0.00012 -0.00678 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.003472 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.401276D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507685 -0.444960 -1.759142 2 6 0 1.308065 -0.593819 -0.494232 3 1 0 -0.569108 -0.595560 -1.659088 4 6 0 1.186586 -2.007026 0.125851 5 1 0 2.363815 -0.368891 -0.695015 6 1 0 0.965864 0.138699 0.251192 7 6 0 1.986966 -2.155885 1.390761 8 1 0 0.130836 -2.231954 0.326634 9 1 0 1.528787 -2.739544 -0.619573 10 1 0 3.063759 -2.005285 1.290708 11 6 0 1.012111 -0.164777 -2.961338 12 1 0 0.381327 -0.076162 -3.841967 13 1 0 2.078851 -0.007912 -3.110713 14 6 0 1.482540 -2.436068 2.592957 15 1 0 0.415800 -2.592933 2.742333 16 1 0 2.113324 -2.524683 3.473586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504249 0.000000 3 H 1.091867 2.209224 0.000000 4 C 2.540503 1.548036 2.874144 0.000000 5 H 2.140881 1.097960 3.095619 2.177883 0.000000 6 H 2.142902 1.099700 2.558212 2.160686 1.762732 7 C 3.877811 2.540503 4.274308 1.504249 2.772332 8 H 2.772332 2.177883 2.666608 1.097960 3.082364 9 H 2.757966 2.160686 3.174653 1.099700 2.514549 10 H 4.274308 2.874144 4.887365 2.209224 2.666608 11 C 1.333501 2.521563 2.093246 3.599314 2.646694 12 H 2.118995 3.512000 2.436813 4.485561 3.730852 13 H 2.118093 2.789870 3.076399 3.907422 2.459087 14 C 4.884222 3.599314 5.067211 2.521563 3.982541 15 H 4.988537 3.907422 4.932753 2.789870 4.533926 16 H 5.855320 4.485561 6.104204 3.512000 4.699726 6 7 8 9 10 6 H 0.000000 7 C 2.757966 0.000000 8 H 2.514549 2.140881 0.000000 9 H 3.059312 2.142902 1.762732 0.000000 10 H 3.174653 1.091867 3.095619 2.558212 0.000000 11 C 3.227164 4.884222 3.982541 3.518557 5.067211 12 H 4.140266 5.855320 4.699726 4.335215 6.104204 13 H 3.544382 4.988537 4.533926 3.737668 4.932753 14 C 3.518557 1.333501 2.646694 3.227164 2.093246 15 H 3.737668 2.118093 2.459087 3.544382 3.076399 16 H 4.335215 2.118995 3.730852 4.140266 2.436813 11 12 13 14 15 11 C 0.000000 12 H 1.086853 0.000000 13 H 1.088510 1.849589 0.000000 14 C 6.019158 6.941908 6.227631 0.000000 15 H 6.227631 7.048995 6.611068 1.088510 0.000000 16 H 6.941908 7.906478 7.048995 1.086853 1.849589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879395 -0.441253 0.180352 2 6 0 -0.560158 0.211595 0.490463 3 1 0 -1.890372 -1.532157 0.224885 4 6 0 0.560158 -0.211595 -0.490463 5 1 0 -0.673478 1.303530 0.471678 6 1 0 -0.243228 -0.055025 1.509192 7 6 0 1.879395 0.441253 -0.180352 8 1 0 0.673478 -1.303530 -0.471678 9 1 0 0.243228 0.055025 -1.509192 10 1 0 1.890372 1.532157 -0.224885 11 6 0 -2.998937 0.203356 -0.150293 12 1 0 -3.922335 -0.325957 -0.370321 13 1 0 -3.036390 1.289627 -0.209180 14 6 0 2.998937 -0.203356 0.150293 15 1 0 3.036390 -1.289627 0.209180 16 1 0 3.922335 0.325957 0.370321 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729255 1.3349183 1.3145180 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4897016792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_DFT631Gd_anti_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001264 -0.000017 0.000024 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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. SCF Done: E(RB3LYP) = -234.611710274 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0103 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 -0.000000043 0.000003705 0.000012704 2 6 -0.000010853 0.000034728 -0.000015472 3 1 -0.000001180 0.000003244 0.000000338 4 6 0.000010853 -0.000034727 0.000015473 5 1 0.000002929 -0.000013846 0.000008200 6 1 0.000008812 0.000003542 0.000001715 7 6 0.000000044 -0.000003705 -0.000012705 8 1 -0.000002929 0.000013846 -0.000008201 9 1 -0.000008812 -0.000003542 -0.000001715 10 1 0.000001180 -0.000003244 -0.000000338 11 6 -0.000005010 0.000009617 -0.000006784 12 1 0.000003460 0.000002912 0.000000433 13 1 0.000005398 0.000000022 -0.000002771 14 6 0.000005010 -0.000009618 0.000006784 15 1 -0.000005398 -0.000000021 0.000002771 16 1 -0.000003460 -0.000002912 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034728 RMS 0.000009857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028625 RMS 0.000005472 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= 9.02D-08 DEPred=-1.40D-07 R=-6.43D-01 Trust test=-6.43D-01 RLast= 8.53D-03 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.01667 Eigenvalues --- 0.02668 0.02681 0.02681 0.03428 0.03911 Eigenvalues --- 0.04000 0.04920 0.05310 0.07728 0.09210 Eigenvalues --- 0.12789 0.12992 0.14971 0.15903 0.15999 Eigenvalues --- 0.16000 0.16000 0.16031 0.20060 0.21440 Eigenvalues --- 0.21942 0.22000 0.25546 0.28519 0.28556 Eigenvalues --- 0.36821 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37253 0.37285 0.38481 Eigenvalues --- 0.53930 0.54865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.25210192D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04551 -0.02318 -0.01168 -0.01644 0.00578 Iteration 1 RMS(Cart)= 0.00031114 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84262 0.00000 -0.00002 0.00002 0.00000 2.84262 R2 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R3 2.51995 0.00001 0.00000 0.00002 0.00002 2.51997 R4 2.92536 0.00003 0.00006 0.00007 0.00012 2.92549 R5 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R6 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R7 2.84262 0.00000 -0.00002 0.00002 0.00000 2.84262 R8 2.07484 0.00000 0.00000 -0.00001 -0.00001 2.07484 R9 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R10 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R11 2.51995 0.00001 0.00000 0.00002 0.00002 2.51997 R12 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 R13 2.05699 0.00000 0.00001 0.00001 0.00001 2.05700 R14 2.05699 0.00000 0.00001 0.00001 0.00001 2.05700 R15 2.05385 0.00000 0.00000 -0.00001 0.00000 2.05385 A1 2.01976 0.00000 -0.00001 0.00000 -0.00001 2.01975 A2 2.18660 0.00000 0.00000 0.00003 0.00003 2.18663 A3 2.07675 0.00000 0.00001 -0.00003 -0.00002 2.07673 A4 1.96645 0.00000 -0.00002 0.00002 0.00000 1.96645 A5 1.91514 0.00001 0.00000 0.00008 0.00007 1.91521 A6 1.91612 0.00000 0.00004 0.00001 0.00005 1.91617 A7 1.91317 -0.00001 -0.00001 -0.00011 -0.00013 1.91304 A8 1.88826 0.00000 -0.00001 0.00003 0.00002 1.88827 A9 1.86159 0.00000 0.00001 -0.00002 -0.00001 1.86158 A10 1.96645 0.00000 -0.00002 0.00002 0.00000 1.96645 A11 1.91317 -0.00001 -0.00001 -0.00011 -0.00013 1.91304 A12 1.88826 0.00000 -0.00001 0.00003 0.00002 1.88827 A13 1.91514 0.00001 0.00000 0.00008 0.00007 1.91521 A14 1.91612 0.00000 0.00004 0.00001 0.00005 1.91617 A15 1.86159 0.00000 0.00001 -0.00002 -0.00001 1.86158 A16 2.01976 0.00000 -0.00001 0.00000 -0.00001 2.01975 A17 2.18660 0.00000 0.00000 0.00003 0.00003 2.18663 A18 2.07675 0.00000 0.00001 -0.00003 -0.00002 2.07673 A19 2.12712 0.00000 0.00001 0.00001 0.00002 2.12714 A20 2.12316 0.00000 -0.00001 0.00001 0.00001 2.12317 A21 2.03290 0.00000 0.00000 -0.00002 -0.00003 2.03287 A22 2.12316 0.00000 -0.00001 0.00001 0.00001 2.12317 A23 2.12712 0.00000 0.00001 0.00001 0.00002 2.12714 A24 2.03290 0.00000 0.00000 -0.00002 -0.00003 2.03287 D1 1.05877 0.00000 -0.00056 0.00004 -0.00053 1.05824 D2 -3.08755 -0.00001 -0.00059 -0.00004 -0.00063 -3.08819 D3 -1.04695 0.00000 -0.00056 -0.00002 -0.00058 -1.04753 D4 -2.06909 0.00000 -0.00053 0.00002 -0.00051 -2.06960 D5 0.06778 -0.00001 -0.00056 -0.00006 -0.00062 0.06715 D6 2.10838 0.00000 -0.00053 -0.00004 -0.00057 2.10781 D7 3.13423 0.00000 -0.00003 -0.00003 -0.00005 3.13418 D8 -0.01262 0.00000 0.00007 -0.00006 0.00001 -0.01261 D9 0.00678 0.00000 0.00001 -0.00005 -0.00004 0.00674 D10 -3.14007 0.00000 0.00010 -0.00008 0.00002 -3.14004 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -1.00362 0.00000 -0.00002 0.00003 0.00000 -1.00362 D13 1.01998 0.00000 -0.00003 -0.00004 -0.00007 1.01991 D14 1.00362 0.00000 0.00002 -0.00003 0.00000 1.00362 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -1.11799 0.00000 0.00000 -0.00007 -0.00008 -1.11806 D17 -1.01998 0.00000 0.00003 0.00004 0.00007 -1.01991 D18 1.11799 0.00000 0.00000 0.00007 0.00008 1.11806 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -1.05877 0.00000 0.00056 -0.00004 0.00053 -1.05824 D21 2.06909 0.00000 0.00053 -0.00002 0.00051 2.06960 D22 3.08755 0.00001 0.00059 0.00004 0.00063 3.08819 D23 -0.06778 0.00001 0.00056 0.00006 0.00062 -0.06715 D24 1.04695 0.00000 0.00056 0.00002 0.00058 1.04753 D25 -2.10838 0.00000 0.00053 0.00004 0.00057 -2.10781 D26 0.01262 0.00000 -0.00007 0.00006 -0.00001 0.01261 D27 -3.13423 0.00000 0.00003 0.00003 0.00005 -3.13418 D28 3.14007 0.00000 -0.00010 0.00008 -0.00002 3.14004 D29 -0.00678 0.00000 -0.00001 0.00005 0.00004 -0.00674 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-1.096079D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5042 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3335 -DE/DX = 0.0 ! ! R4 R(2,4) 1.548 -DE/DX = 0.0 ! ! R5 R(2,5) 1.098 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(4,8) 1.098 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0997 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0919 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3335 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0885 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0869 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.7235 -DE/DX = 0.0 ! ! A2 A(2,1,11) 125.2829 -DE/DX = 0.0 ! ! A3 A(3,1,11) 118.989 -DE/DX = 0.0 ! ! A4 A(1,2,4) 112.6695 -DE/DX = 0.0 ! ! A5 A(1,2,5) 109.7294 -DE/DX = 0.0 ! ! A6 A(1,2,6) 109.7858 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.6165 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.1891 -DE/DX = 0.0 ! ! A9 A(5,2,6) 106.6612 -DE/DX = 0.0 ! ! A10 A(2,4,7) 112.6695 -DE/DX = 0.0 ! ! A11 A(2,4,8) 109.6165 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.1891 -DE/DX = 0.0 ! ! A13 A(7,4,8) 109.7294 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.7858 -DE/DX = 0.0 ! ! A15 A(8,4,9) 106.6612 -DE/DX = 0.0 ! ! A16 A(4,7,10) 115.7235 -DE/DX = 0.0 ! ! A17 A(4,7,14) 125.2829 -DE/DX = 0.0 ! ! A18 A(10,7,14) 118.989 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8748 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.6482 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.4764 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.6482 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8748 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4764 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 60.6629 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -176.9039 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -59.9857 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -118.5499 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 3.8833 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 120.8014 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 179.578 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -0.7232 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 0.3887 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -179.9125 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 180.0 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -57.5034 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) 58.4407 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) 57.5034 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 180.0 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -64.0559 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -58.4407 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) 64.0559 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) 180.0 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -60.6629 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 118.5499 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) 176.9039 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -3.8833 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 59.9857 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -120.8014 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 0.7232 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) -179.578 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 179.9125 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.3887 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507685 -0.444960 -1.759142 2 6 0 1.308065 -0.593819 -0.494232 3 1 0 -0.569108 -0.595560 -1.659088 4 6 0 1.186586 -2.007026 0.125851 5 1 0 2.363815 -0.368891 -0.695015 6 1 0 0.965864 0.138699 0.251192 7 6 0 1.986966 -2.155885 1.390761 8 1 0 0.130836 -2.231954 0.326634 9 1 0 1.528787 -2.739544 -0.619573 10 1 0 3.063759 -2.005285 1.290708 11 6 0 1.012111 -0.164777 -2.961338 12 1 0 0.381327 -0.076162 -3.841967 13 1 0 2.078851 -0.007912 -3.110713 14 6 0 1.482540 -2.436068 2.592957 15 1 0 0.415800 -2.592933 2.742333 16 1 0 2.113324 -2.524683 3.473586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504249 0.000000 3 H 1.091867 2.209224 0.000000 4 C 2.540503 1.548036 2.874144 0.000000 5 H 2.140881 1.097960 3.095619 2.177883 0.000000 6 H 2.142902 1.099700 2.558212 2.160686 1.762732 7 C 3.877811 2.540503 4.274308 1.504249 2.772332 8 H 2.772332 2.177883 2.666608 1.097960 3.082364 9 H 2.757966 2.160686 3.174653 1.099700 2.514549 10 H 4.274308 2.874144 4.887365 2.209224 2.666608 11 C 1.333501 2.521563 2.093246 3.599314 2.646694 12 H 2.118995 3.512000 2.436813 4.485561 3.730852 13 H 2.118093 2.789870 3.076399 3.907422 2.459087 14 C 4.884222 3.599314 5.067211 2.521563 3.982541 15 H 4.988537 3.907422 4.932753 2.789870 4.533926 16 H 5.855320 4.485561 6.104204 3.512000 4.699726 6 7 8 9 10 6 H 0.000000 7 C 2.757966 0.000000 8 H 2.514549 2.140881 0.000000 9 H 3.059312 2.142902 1.762732 0.000000 10 H 3.174653 1.091867 3.095619 2.558212 0.000000 11 C 3.227164 4.884222 3.982541 3.518557 5.067211 12 H 4.140266 5.855320 4.699726 4.335215 6.104204 13 H 3.544382 4.988537 4.533926 3.737668 4.932753 14 C 3.518557 1.333501 2.646694 3.227164 2.093246 15 H 3.737668 2.118093 2.459087 3.544382 3.076399 16 H 4.335215 2.118995 3.730852 4.140266 2.436813 11 12 13 14 15 11 C 0.000000 12 H 1.086853 0.000000 13 H 1.088510 1.849589 0.000000 14 C 6.019158 6.941908 6.227631 0.000000 15 H 6.227631 7.048995 6.611068 1.088510 0.000000 16 H 6.941908 7.906478 7.048995 1.086853 1.849589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879395 -0.441253 0.180352 2 6 0 -0.560158 0.211595 0.490463 3 1 0 -1.890372 -1.532157 0.224885 4 6 0 0.560158 -0.211595 -0.490463 5 1 0 -0.673478 1.303530 0.471678 6 1 0 -0.243228 -0.055025 1.509192 7 6 0 1.879395 0.441253 -0.180352 8 1 0 0.673478 -1.303530 -0.471678 9 1 0 0.243228 0.055025 -1.509192 10 1 0 1.890372 1.532157 -0.224885 11 6 0 -2.998937 0.203356 -0.150293 12 1 0 -3.922335 -0.325957 -0.370321 13 1 0 -3.036390 1.289627 -0.209180 14 6 0 2.998937 -0.203356 0.150293 15 1 0 3.036390 -1.289627 0.209180 16 1 0 3.922335 0.325957 0.370321 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2729255 1.3349183 1.3145180 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70913 -0.63050 Alpha occ. eigenvalues -- -0.55581 -0.54729 -0.47487 -0.45811 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38019 -0.35062 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10997 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15085 0.15797 0.18785 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20591 0.24367 0.29684 0.31243 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48794 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60562 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66975 0.67849 0.68782 0.70384 Alpha virt. eigenvalues -- 0.74650 0.76292 0.79365 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86693 0.87553 0.90042 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99379 1.10446 Alpha virt. eigenvalues -- 1.17505 1.18922 1.30467 1.30970 1.33675 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48765 1.60921 1.62161 Alpha virt. eigenvalues -- 1.67716 1.71133 1.75446 1.85536 1.90207 Alpha virt. eigenvalues -- 1.91173 1.94124 1.98941 1.99922 2.01711 Alpha virt. eigenvalues -- 2.08913 2.13628 2.20151 2.23356 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35741 2.41823 2.46362 2.51932 Alpha virt. eigenvalues -- 2.59883 2.61735 2.78450 2.78809 2.85130 Alpha virt. eigenvalues -- 2.93619 4.10564 4.12835 4.18610 4.32161 Alpha virt. eigenvalues -- 4.39384 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770418 0.388347 0.367100 -0.041052 -0.037954 -0.032378 2 C 0.388347 5.054543 -0.056895 0.351932 0.367804 0.363106 3 H 0.367100 -0.056895 0.610135 -0.002103 0.005401 -0.001956 4 C -0.041052 0.351932 -0.002103 5.054543 -0.038441 -0.044008 5 H -0.037954 0.367804 0.005401 -0.038441 0.597698 -0.035490 6 H -0.032378 0.363106 -0.001956 -0.044008 -0.035490 0.596262 7 C 0.003962 -0.041052 0.000030 0.388347 -0.002065 0.000501 8 H -0.002065 -0.038441 0.004039 0.367804 0.005351 -0.004591 9 H 0.000501 -0.044008 -0.000168 0.363106 -0.004591 0.006302 10 H 0.000030 -0.002103 0.000006 -0.056895 0.004039 -0.000168 11 C 0.684999 -0.032342 -0.047487 -0.001600 -0.006777 0.000821 12 H -0.024703 0.004903 -0.008198 -0.000103 0.000054 -0.000207 13 H -0.035270 -0.012414 0.006120 0.000191 0.007095 0.000154 14 C -0.000045 -0.001600 0.000000 -0.032342 0.000082 0.001654 15 H -0.000008 0.000191 0.000000 -0.012414 0.000020 0.000066 16 H 0.000002 -0.000103 0.000000 0.004903 0.000005 -0.000051 7 8 9 10 11 12 1 C 0.003962 -0.002065 0.000501 0.000030 0.684999 -0.024703 2 C -0.041052 -0.038441 -0.044008 -0.002103 -0.032342 0.004903 3 H 0.000030 0.004039 -0.000168 0.000006 -0.047487 -0.008198 4 C 0.388347 0.367804 0.363106 -0.056895 -0.001600 -0.000103 5 H -0.002065 0.005351 -0.004591 0.004039 -0.006777 0.000054 6 H 0.000501 -0.004591 0.006302 -0.000168 0.000821 -0.000207 7 C 4.770418 -0.037954 -0.032378 0.367100 -0.000045 0.000002 8 H -0.037954 0.597698 -0.035490 0.005401 0.000082 0.000005 9 H -0.032378 -0.035490 0.596262 -0.001956 0.001654 -0.000051 10 H 0.367100 0.005401 -0.001956 0.610135 0.000000 0.000000 11 C -0.000045 0.000082 0.001654 0.000000 5.007036 0.365381 12 H 0.000002 0.000005 -0.000051 0.000000 0.365381 0.568435 13 H -0.000008 0.000020 0.000066 0.000000 0.368716 -0.043775 14 C 0.684999 -0.006777 0.000821 -0.047487 -0.000001 0.000000 15 H -0.035270 0.007095 0.000154 0.006120 0.000000 0.000000 16 H -0.024703 0.000054 -0.000207 -0.008198 0.000000 0.000000 13 14 15 16 1 C -0.035270 -0.000045 -0.000008 0.000002 2 C -0.012414 -0.001600 0.000191 -0.000103 3 H 0.006120 0.000000 0.000000 0.000000 4 C 0.000191 -0.032342 -0.012414 0.004903 5 H 0.007095 0.000082 0.000020 0.000005 6 H 0.000154 0.001654 0.000066 -0.000051 7 C -0.000008 0.684999 -0.035270 -0.024703 8 H 0.000020 -0.006777 0.007095 0.000054 9 H 0.000066 0.000821 0.000154 -0.000207 10 H 0.000000 -0.047487 0.006120 -0.008198 11 C 0.368716 -0.000001 0.000000 0.000000 12 H -0.043775 0.000000 0.000000 0.000000 13 H 0.574901 0.000000 0.000000 0.000000 14 C 0.000000 5.007036 0.368716 0.365381 15 H 0.000000 0.368716 0.574901 -0.043775 16 H 0.000000 0.365381 -0.043775 0.568435 Mulliken charges: 1 1 C -0.041884 2 C -0.301869 3 H 0.123976 4 C -0.301869 5 H 0.137767 6 H 0.149984 7 C -0.041884 8 H 0.137767 9 H 0.149984 10 H 0.123976 11 C -0.340436 12 H 0.138257 13 H 0.134205 14 C -0.340436 15 H 0.134205 16 H 0.138257 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082092 2 C -0.014118 4 C -0.014118 7 C 0.082092 11 C -0.067974 14 C -0.067974 Electronic spatial extent (au): = 926.1859 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3812 YY= -35.8011 ZZ= -40.5351 XY= 0.1556 XZ= 1.1423 YZ= -0.4361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1420 YY= 2.4380 ZZ= -2.2959 XY= 0.1556 XZ= 1.1423 YZ= -0.4361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.3643 YYYY= -100.4500 ZZZZ= -83.7784 XXXY= 8.2706 XXXZ= 27.3049 YYYX= -1.1991 YYYZ= -0.9434 ZZZX= -0.3401 ZZZY= -0.9038 XXYY= -187.0915 XXZZ= -215.8847 YYZZ= -33.4105 XXYZ= -0.1839 YYXZ= 0.4393 ZZXY= 0.0983 N-N= 2.114897016792D+02 E-N=-9.649461481517D+02 KE= 2.322232032569D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FOpt|RB3LYP|6-31G(d)|C6H10|JG2011|03- Feb-2014|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,0.5076850234,-0.4449601644,-1.7591416029|C,1.3080648287,-0.59 38188152,-0.4942315982|H,-0.5691078659,-0.5955602999,-1.6590884277|C,1 .1865862435,-2.0070261523,0.1258509116|H,2.3638154773,-0.368890956,-0. 6950148822|H,0.9658640073,0.1386985935,0.2511922688|C,1.9869660518,-2. 1558848004,1.3907609154|H,0.1308355962,-2.2319540086,0.3266342058|H,1. 5287870594,-2.7395435628,-0.6195729557|H,3.0637589408,-2.0052846637,1. 2907077388|C,1.0121105814,-0.1647765236,-2.9613379649|H,0.3813267169,- 0.0761617471,-3.8419670182|H,2.0788507109,-0.0079115946,-3.1107133858| C,1.4825404967,-2.4360684464,2.5929572774|H,0.4158003688,-2.5929333866 ,2.7423326983|H,2.1133243628,-2.5246832218,3.4735863296||Version=EM64W -G09RevD.01|State=1-A|HF=-234.6117103|RMSD=3.328e-009|RMSF=9.857e-006| Dipole=0.,0.,0.|Quadrupole=1.7946658,-2.0686714,0.2740056,0.3555391,-0 .1502832,-0.0907762|PG=C01 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 2 minutes 16.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 14:55:03 2014.