Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/lx1311/Desktop/Phy Com Lab/Gau-4430.inp" -scrdir="/Users/lx1311/Desktop/Phy Com Lab/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4454. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64M-G09RevD.01 24-Apr-2013 26-Nov-2013 ****************************************** %chk=Anti1 6-31g.chk -------------------------------------- # 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; ------------------- anti 1 opt 6-31g(d) ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.00218 2.82132 -0.61743 C -0.08844 1.92963 0.34673 C 0.53944 0.55816 0.30872 C -0.53944 -0.55816 0.30872 C 0.08844 -1.92963 0.34673 C 0.00218 -2.82132 -0.61743 H -0.47958 3.7801 -0.54686 H 0.55253 2.63018 -1.51771 H -0.6542 2.15681 1.2346 H 1.15725 0.45162 -0.57513 H 1.17965 0.42576 1.177 H -1.15725 -0.45162 -0.57513 H -1.17965 -0.42576 1.177 H 0.6542 -2.15681 1.2346 H -0.55253 -2.63018 -1.51771 H 0.47958 -3.7801 -0.54686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,7) 1.0734 estimate D2E/DX2 ! ! R3 R(1,8) 1.0746 estimate D2E/DX2 ! ! R4 R(2,3) 1.5088 estimate D2E/DX2 ! ! R5 R(2,9) 1.077 estimate D2E/DX2 ! ! R6 R(3,4) 1.5525 estimate D2E/DX2 ! ! R7 R(3,10) 1.0836 estimate D2E/DX2 ! ! R8 R(3,11) 1.0869 estimate D2E/DX2 ! ! R9 R(4,5) 1.5088 estimate D2E/DX2 ! ! R10 R(4,12) 1.0836 estimate D2E/DX2 ! ! R11 R(4,13) 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.3161 estimate D2E/DX2 ! ! R13 R(5,14) 1.077 estimate D2E/DX2 ! ! R14 R(6,15) 1.0746 estimate D2E/DX2 ! ! R15 R(6,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.8618 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.8077 estimate D2E/DX2 ! ! A3 A(7,1,8) 116.3303 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.7578 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.6979 estimate D2E/DX2 ! ! A6 A(3,2,9) 115.5365 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.3715 estimate D2E/DX2 ! ! A8 A(2,3,10) 110.3141 estimate D2E/DX2 ! ! A9 A(2,3,11) 109.6159 estimate D2E/DX2 ! ! A10 A(4,3,10) 108.9968 estimate D2E/DX2 ! ! A11 A(4,3,11) 108.7692 estimate D2E/DX2 ! ! A12 A(10,3,11) 107.6851 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.3715 estimate D2E/DX2 ! ! A14 A(3,4,12) 108.9968 estimate D2E/DX2 ! ! A15 A(3,4,13) 108.7692 estimate D2E/DX2 ! ! A16 A(5,4,12) 110.3141 estimate D2E/DX2 ! ! A17 A(5,4,13) 109.6159 estimate D2E/DX2 ! ! A18 A(12,4,13) 107.6851 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.7578 estimate D2E/DX2 ! ! A20 A(4,5,14) 115.5365 estimate D2E/DX2 ! ! A21 A(6,5,14) 119.6979 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8077 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8618 estimate D2E/DX2 ! ! A24 A(15,6,16) 116.3303 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.1397 estimate D2E/DX2 ! ! D2 D(7,1,2,9) 0.2056 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -1.026 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -179.9601 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -115.1351 estimate D2E/DX2 ! ! D6 D(1,2,3,10) 6.0361 estimate D2E/DX2 ! ! D7 D(1,2,3,11) 124.4493 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 63.8387 estimate D2E/DX2 ! ! D9 D(9,2,3,10) -174.9901 estimate D2E/DX2 ! ! D10 D(9,2,3,11) -56.5769 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -176.8997 estimate D2E/DX2 ! ! D12 D(2,3,4,12) 61.1629 estimate D2E/DX2 ! ! D13 D(2,3,4,13) -55.987 estimate D2E/DX2 ! ! D14 D(10,3,4,5) 61.1629 estimate D2E/DX2 ! ! D15 D(10,3,4,12) -60.7745 estimate D2E/DX2 ! ! D16 D(10,3,4,13) -177.9244 estimate D2E/DX2 ! ! D17 D(11,3,4,5) -55.987 estimate D2E/DX2 ! ! D18 D(11,3,4,12) -177.9244 estimate D2E/DX2 ! ! D19 D(11,3,4,13) 64.9257 estimate D2E/DX2 ! ! D20 D(3,4,5,6) -115.1351 estimate D2E/DX2 ! ! D21 D(3,4,5,14) 63.8387 estimate D2E/DX2 ! ! D22 D(12,4,5,6) 6.0361 estimate D2E/DX2 ! ! D23 D(12,4,5,14) -174.9901 estimate D2E/DX2 ! ! D24 D(13,4,5,6) 124.4493 estimate D2E/DX2 ! ! D25 D(13,4,5,14) -56.5769 estimate D2E/DX2 ! ! D26 D(4,5,6,15) -1.026 estimate D2E/DX2 ! ! D27 D(4,5,6,16) 179.1397 estimate D2E/DX2 ! ! D28 D(14,5,6,15) -179.9601 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 0.2056 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 -0.002181 2.821321 -0.617429 2 6 0 -0.088436 1.929629 0.346729 3 6 0 0.539436 0.558160 0.308719 4 6 0 -0.539436 -0.558160 0.308719 5 6 0 0.088436 -1.929629 0.346729 6 6 0 0.002181 -2.821321 -0.617429 7 1 0 -0.479585 3.780101 -0.546865 8 1 0 0.552526 2.630184 -1.517711 9 1 0 -0.654202 2.156809 1.234595 10 1 0 1.157249 0.451619 -0.575131 11 1 0 1.179648 0.425764 1.176996 12 1 0 -1.157249 -0.451619 -0.575131 13 1 0 -1.179648 -0.425764 1.176996 14 1 0 0.654202 -2.156809 1.234595 15 1 0 -0.552526 -2.630184 -1.517711 16 1 0 0.479585 -3.780101 -0.546865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316114 0.000000 3 C 2.504595 1.508839 0.000000 4 C 3.545036 2.528624 1.552460 0.000000 5 C 4.848643 3.863309 2.528624 1.508839 0.000000 6 C 5.642643 4.848643 3.545036 2.504595 1.316114 7 H 1.073384 2.091830 3.485876 4.422229 5.807079 8 H 1.074588 2.092306 2.762119 3.833244 4.948072 9 H 2.072849 1.077037 2.199477 2.870797 4.247210 10 H 2.638476 2.141512 1.083622 2.163234 2.768127 11 H 3.217977 2.135179 1.086878 2.162697 2.725429 12 H 3.471038 2.768127 2.163234 1.083622 2.141512 13 H 3.892293 2.725429 2.162697 1.086878 2.135179 14 H 5.351879 4.247210 2.870797 2.199477 1.077037 15 H 5.552683 4.948072 3.833244 2.762119 2.092306 16 H 6.619353 5.807079 4.422229 3.485876 2.091830 6 7 8 9 10 6 C 0.000000 7 H 6.619353 0.000000 8 H 5.552683 1.824857 0.000000 9 H 5.351879 2.416437 3.042280 0.000000 10 H 3.471038 3.709288 2.449550 3.076384 0.000000 11 H 3.892293 4.120234 3.537541 2.522467 1.752460 12 H 2.638476 4.285730 3.648191 3.214353 2.484500 13 H 3.217977 4.599030 4.427266 2.636114 3.049727 14 H 2.072849 6.301267 5.522756 4.507685 3.214353 15 H 1.074588 6.483796 5.375185 5.522756 3.648191 16 H 1.073384 7.620804 6.483796 6.301267 4.285730 11 12 13 14 15 11 H 0.000000 12 H 3.049727 0.000000 13 H 2.508262 1.752460 0.000000 14 H 2.636114 3.076384 2.522467 0.000000 15 H 4.427266 2.449550 3.537541 3.042280 0.000000 16 H 4.599030 3.709288 4.120234 2.416437 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051622 2.820849 0.617429 2 6 0 0.051622 1.930965 -0.346729 3 6 0 -0.549982 0.547771 -0.308719 4 6 0 0.549982 -0.547771 -0.308719 5 6 0 -0.051622 -1.930965 -0.346729 6 6 0 0.051622 -2.820849 0.617429 7 1 0 0.407411 3.788559 0.546865 8 1 0 -0.602583 2.619169 1.517711 9 1 0 0.612952 2.168893 -1.234595 10 1 0 -1.165651 0.429468 0.575131 11 1 0 -1.187553 0.403191 -1.176996 12 1 0 1.165651 -0.429468 0.575131 13 1 0 1.187553 -0.403191 -1.176996 14 1 0 -0.612952 -2.168893 -1.234595 15 1 0 0.602583 -2.619169 1.517711 16 1 0 -0.407411 -3.788559 0.546865 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4149291 1.4220283 1.3775094 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2959054303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.609627015 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18348 -10.18329 -10.18221 -10.18221 -10.17002 Alpha occ. eigenvalues -- -10.17002 -0.81011 -0.77109 -0.71185 -0.63123 Alpha occ. eigenvalues -- -0.55631 -0.55209 -0.47902 -0.45849 -0.42941 Alpha occ. eigenvalues -- -0.42894 -0.39028 -0.36739 -0.35983 -0.34209 Alpha occ. eigenvalues -- -0.32619 -0.26249 -0.24661 Alpha virt. eigenvalues -- 0.02370 0.03335 0.10821 0.12826 0.13291 Alpha virt. eigenvalues -- 0.13551 0.15748 0.17736 0.18479 0.18775 Alpha virt. eigenvalues -- 0.20223 0.20821 0.24226 0.29816 0.31304 Alpha virt. eigenvalues -- 0.37568 0.38433 0.49677 0.49834 0.52804 Alpha virt. eigenvalues -- 0.53598 0.54759 0.58161 0.60571 0.60894 Alpha virt. eigenvalues -- 0.65544 0.67537 0.68167 0.69682 0.70091 Alpha virt. eigenvalues -- 0.71820 0.75196 0.83732 0.85547 0.86370 Alpha virt. eigenvalues -- 0.87384 0.89742 0.91388 0.91705 0.94662 Alpha virt. eigenvalues -- 0.95494 0.95772 0.97611 0.99514 1.12941 Alpha virt. eigenvalues -- 1.14848 1.22218 1.24701 1.28755 1.36340 Alpha virt. eigenvalues -- 1.44233 1.49031 1.51626 1.53311 1.61913 Alpha virt. eigenvalues -- 1.68793 1.70905 1.80807 1.84779 1.87849 Alpha virt. eigenvalues -- 1.93890 1.94150 1.99595 2.00534 2.06591 Alpha virt. eigenvalues -- 2.07552 2.15969 2.20102 2.25811 2.26966 Alpha virt. eigenvalues -- 2.35804 2.37516 2.45587 2.46316 2.52442 Alpha virt. eigenvalues -- 2.61387 2.63989 2.76572 2.82419 2.88650 Alpha virt. eigenvalues -- 2.94210 4.11626 4.14653 4.18999 4.33660 Alpha virt. eigenvalues -- 4.39739 4.51738 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.990780 0.698306 -0.033051 -0.002216 0.000010 0.000002 2 C 0.698306 4.760107 0.386843 -0.042862 0.004431 0.000010 3 C -0.033051 0.386843 5.054219 0.354292 -0.042862 -0.002216 4 C -0.002216 -0.042862 0.354292 5.054219 0.386843 -0.033051 5 C 0.000010 0.004431 -0.042862 0.386843 4.760107 0.698306 6 C 0.000002 0.000010 -0.002216 -0.033051 0.698306 4.990780 7 H 0.367080 -0.025264 0.005381 -0.000112 0.000002 0.000000 8 H 0.370555 -0.035299 -0.013383 0.000209 -0.000013 -0.000002 9 H -0.048662 0.367917 -0.057443 -0.001816 -0.000044 -0.000001 10 H -0.006829 -0.036424 0.368016 -0.036738 0.000633 0.001833 11 H 0.001339 -0.032910 0.366963 -0.045184 -0.002550 0.000121 12 H 0.001833 0.000633 -0.036738 0.368016 -0.036424 -0.006829 13 H 0.000121 -0.002550 -0.045184 0.366963 -0.032910 0.001339 14 H -0.000001 -0.000044 -0.001816 -0.057443 0.367917 -0.048662 15 H -0.000002 -0.000013 0.000209 -0.013383 -0.035299 0.370555 16 H 0.000000 0.000002 -0.000112 0.005381 -0.025264 0.367080 7 8 9 10 11 12 1 C 0.367080 0.370555 -0.048662 -0.006829 0.001339 0.001833 2 C -0.025264 -0.035299 0.367917 -0.036424 -0.032910 0.000633 3 C 0.005381 -0.013383 -0.057443 0.368016 0.366963 -0.036738 4 C -0.000112 0.000209 -0.001816 -0.036738 -0.045184 0.368016 5 C 0.000002 -0.000013 -0.000044 0.000633 -0.002550 -0.036424 6 C 0.000000 -0.000002 -0.000001 0.001833 0.000121 -0.006829 7 H 0.570699 -0.045687 -0.009081 0.000055 -0.000233 -0.000059 8 H -0.045687 0.574612 0.006664 0.007003 0.000188 0.000107 9 H -0.009081 0.006664 0.611831 0.005408 -0.002204 -0.000175 10 H 0.000055 0.007003 0.005408 0.584713 -0.035605 -0.005136 11 H -0.000233 0.000188 -0.002204 -0.035605 0.601685 0.005927 12 H -0.000059 0.000107 -0.000175 -0.005136 0.005927 0.584713 13 H 0.000006 0.000025 0.004258 0.005927 -0.004249 -0.035605 14 H 0.000000 0.000000 0.000005 -0.000175 0.004258 0.005408 15 H 0.000000 0.000000 0.000000 0.000107 0.000025 0.007003 16 H 0.000000 0.000000 0.000000 -0.000059 0.000006 0.000055 13 14 15 16 1 C 0.000121 -0.000001 -0.000002 0.000000 2 C -0.002550 -0.000044 -0.000013 0.000002 3 C -0.045184 -0.001816 0.000209 -0.000112 4 C 0.366963 -0.057443 -0.013383 0.005381 5 C -0.032910 0.367917 -0.035299 -0.025264 6 C 0.001339 -0.048662 0.370555 0.367080 7 H 0.000006 0.000000 0.000000 0.000000 8 H 0.000025 0.000000 0.000000 0.000000 9 H 0.004258 0.000005 0.000000 0.000000 10 H 0.005927 -0.000175 0.000107 -0.000059 11 H -0.004249 0.004258 0.000025 0.000006 12 H -0.035605 0.005408 0.007003 0.000055 13 H 0.601685 -0.002204 0.000188 -0.000233 14 H -0.002204 0.611831 0.006664 -0.009081 15 H 0.000188 0.006664 0.574612 -0.045687 16 H -0.000233 -0.009081 -0.045687 0.570699 Mulliken charges: 1 1 C -0.339265 2 C -0.042884 3 C -0.303118 4 C -0.303118 5 C -0.042884 6 C -0.339265 7 H 0.137212 8 H 0.135020 9 H 0.123342 10 H 0.147272 11 H 0.142421 12 H 0.147272 13 H 0.142421 14 H 0.123342 15 H 0.135020 16 H 0.137212 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067033 2 C 0.080458 3 C -0.013425 4 C -0.013425 5 C 0.080458 6 C -0.067033 Electronic spatial extent (au): = 892.8503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2756 Tot= 0.2756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3439 YY= -38.5070 ZZ= -36.3525 XY= 1.4690 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2761 YY= -0.4392 ZZ= 1.7153 XY= 1.4690 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.4716 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5399 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.8243 XYZ= -4.0250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.4490 YYYY= -974.5248 ZZZZ= -123.4187 XXXY= 9.8015 XXXZ= 0.0000 YYYX= 41.4684 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -194.0093 XXZZ= -34.5813 YYZZ= -184.2890 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8057 N-N= 2.132959054303D+02 E-N=-9.687970111511D+02 KE= 2.325009142698D+02 Symmetry A KE= 1.176049021797D+02 Symmetry B KE= 1.148960120902D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000031405 0.008841794 -0.007779082 2 6 0.006874939 -0.018040585 0.006592116 3 6 -0.015068355 0.003642946 0.000896364 4 6 0.015068355 -0.003642946 0.000896364 5 6 -0.006874939 0.018040585 0.006592116 6 6 0.000031405 -0.008841794 -0.007779082 7 1 -0.004428940 0.009008492 0.000438913 8 1 0.005245625 -0.001815194 -0.008337463 9 1 -0.005631787 0.002329435 0.008256741 10 1 0.005420536 -0.000483338 -0.006328185 11 1 0.005537073 -0.001384786 0.006260596 12 1 -0.005420536 0.000483338 -0.006328185 13 1 -0.005537073 0.001384786 0.006260596 14 1 0.005631787 -0.002329435 0.008256741 15 1 -0.005245625 0.001815194 -0.008337463 16 1 0.004428940 -0.009008492 0.000438913 ------------------------------------------------------------------- Cartesian Forces: Max 0.018040585 RMS 0.007199659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022400925 RMS 0.005332601 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27443 0.31467 0.31467 Eigenvalues --- 0.35176 0.35176 0.35560 0.35560 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36806 0.36806 Eigenvalues --- 0.62910 0.62910 RFO step: Lambda=-4.26326187D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02494704 RMS(Int)= 0.00010536 Iteration 2 RMS(Cart)= 0.00016698 RMS(Int)= 0.00001780 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001780 ClnCor: largest displacement from symmetrization is 1.88D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 0.02240 0.00000 0.03537 0.03537 2.52246 R2 2.02840 0.01004 0.00000 0.02698 0.02698 2.05538 R3 2.03068 0.01002 0.00000 0.02701 0.02701 2.05769 R4 2.85129 -0.00057 0.00000 -0.00180 -0.00180 2.84950 R5 2.03530 0.01026 0.00000 0.02788 0.02788 2.06319 R6 2.93372 0.00007 0.00000 0.00024 0.00024 2.93396 R7 2.04775 0.00830 0.00000 0.02306 0.02306 2.07081 R8 2.05390 0.00843 0.00000 0.02368 0.02368 2.07759 R9 2.85129 -0.00057 0.00000 -0.00180 -0.00180 2.84950 R10 2.04775 0.00830 0.00000 0.02306 0.02306 2.07081 R11 2.05390 0.00843 0.00000 0.02368 0.02368 2.07759 R12 2.48709 0.02240 0.00000 0.03537 0.03537 2.52246 R13 2.03530 0.01026 0.00000 0.02788 0.02788 2.06319 R14 2.03068 0.01002 0.00000 0.02701 0.02701 2.05769 R15 2.02840 0.01004 0.00000 0.02698 0.02698 2.05538 A1 2.12689 0.00035 0.00000 0.00212 0.00212 2.12901 A2 2.12595 -0.00024 0.00000 -0.00148 -0.00148 2.12447 A3 2.03035 -0.00010 0.00000 -0.00064 -0.00064 2.02971 A4 2.17743 0.00160 0.00000 0.00713 0.00713 2.18456 A5 2.08912 -0.00108 0.00000 -0.00529 -0.00529 2.08383 A6 2.01649 -0.00052 0.00000 -0.00189 -0.00189 2.01460 A7 1.94380 0.00295 0.00000 0.01589 0.01586 1.95966 A8 1.92534 -0.00118 0.00000 -0.00426 -0.00433 1.92101 A9 1.91316 -0.00053 0.00000 -0.00061 -0.00062 1.91254 A10 1.90235 -0.00018 0.00000 0.00284 0.00282 1.90517 A11 1.89838 -0.00106 0.00000 -0.00501 -0.00503 1.89335 A12 1.87946 -0.00009 0.00000 -0.00971 -0.00973 1.86973 A13 1.94380 0.00295 0.00000 0.01589 0.01586 1.95966 A14 1.90235 -0.00018 0.00000 0.00284 0.00282 1.90517 A15 1.89838 -0.00106 0.00000 -0.00501 -0.00503 1.89335 A16 1.92534 -0.00118 0.00000 -0.00426 -0.00433 1.92101 A17 1.91316 -0.00053 0.00000 -0.00061 -0.00062 1.91254 A18 1.87946 -0.00009 0.00000 -0.00971 -0.00973 1.86973 A19 2.17743 0.00160 0.00000 0.00713 0.00713 2.18456 A20 2.01649 -0.00052 0.00000 -0.00189 -0.00189 2.01460 A21 2.08912 -0.00108 0.00000 -0.00529 -0.00529 2.08383 A22 2.12595 -0.00024 0.00000 -0.00148 -0.00148 2.12447 A23 2.12689 0.00035 0.00000 0.00212 0.00212 2.12901 A24 2.03035 -0.00010 0.00000 -0.00064 -0.00064 2.02971 D1 3.12658 -0.00007 0.00000 -0.00269 -0.00269 3.12389 D2 0.00359 -0.00001 0.00000 0.00046 0.00046 0.00405 D3 -0.01791 -0.00009 0.00000 -0.00331 -0.00330 -0.02121 D4 -3.14090 -0.00003 0.00000 -0.00016 -0.00016 -3.14106 D5 -2.00949 -0.00032 0.00000 -0.01159 -0.01157 -2.02106 D6 0.10535 0.00062 0.00000 -0.00026 -0.00027 0.10508 D7 2.17205 -0.00054 0.00000 -0.01513 -0.01513 2.15692 D8 1.11420 -0.00039 0.00000 -0.01465 -0.01464 1.09956 D9 -3.05415 0.00055 0.00000 -0.00333 -0.00334 -3.05749 D10 -0.98745 -0.00061 0.00000 -0.01819 -0.01820 -1.00565 D11 -3.08748 -0.00012 0.00000 0.00117 0.00121 -3.08627 D12 1.06749 -0.00043 0.00000 -0.00573 -0.00572 1.06177 D13 -0.97716 0.00037 0.00000 0.00712 0.00714 -0.97002 D14 1.06749 -0.00043 0.00000 -0.00573 -0.00572 1.06177 D15 -1.06072 -0.00074 0.00000 -0.01262 -0.01266 -1.07337 D16 -3.10537 0.00007 0.00000 0.00022 0.00020 -3.10517 D17 -0.97716 0.00037 0.00000 0.00712 0.00714 -0.97002 D18 -3.10537 0.00007 0.00000 0.00022 0.00020 -3.10517 D19 1.13317 0.00087 0.00000 0.01307 0.01306 1.14623 D20 -2.00949 -0.00032 0.00000 -0.01159 -0.01157 -2.02106 D21 1.11420 -0.00039 0.00000 -0.01465 -0.01464 1.09956 D22 0.10535 0.00062 0.00000 -0.00026 -0.00027 0.10508 D23 -3.05415 0.00055 0.00000 -0.00333 -0.00334 -3.05749 D24 2.17205 -0.00054 0.00000 -0.01513 -0.01513 2.15692 D25 -0.98745 -0.00061 0.00000 -0.01819 -0.01820 -1.00565 D26 -0.01791 -0.00009 0.00000 -0.00331 -0.00330 -0.02121 D27 3.12658 -0.00007 0.00000 -0.00269 -0.00269 3.12389 D28 -3.14090 -0.00003 0.00000 -0.00016 -0.00016 -3.14106 D29 0.00359 -0.00001 0.00000 0.00046 0.00046 0.00405 Item Value Threshold Converged? Maximum Force 0.022401 0.000450 NO RMS Force 0.005333 0.000300 NO Maximum Displacement 0.080992 0.001800 NO RMS Displacement 0.024959 0.001200 NO Predicted change in Energy=-2.158429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003706 2.852437 -0.619954 2 6 0 -0.091036 1.937571 0.347421 3 6 0 0.532272 0.565082 0.308831 4 6 0 -0.532272 -0.565082 0.308831 5 6 0 0.091036 -1.937571 0.347421 6 6 0 -0.003706 -2.852437 -0.619954 7 1 0 -0.481482 3.822960 -0.544558 8 1 0 0.575155 2.668126 -1.528326 9 1 0 -0.674645 2.162410 1.242328 10 1 0 1.164108 0.463973 -0.580773 11 1 0 1.182804 0.431089 1.184935 12 1 0 -1.164108 -0.463973 -0.580773 13 1 0 -1.182804 -0.431089 1.184935 14 1 0 0.674645 -2.162410 1.242328 15 1 0 -0.575155 -2.668126 -1.528326 16 1 0 0.481482 -3.822960 -0.544558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334830 0.000000 3 C 2.524682 1.507889 0.000000 4 C 3.581808 2.541545 1.552586 0.000000 5 C 4.887497 3.879417 2.541545 1.507889 0.000000 6 C 5.704879 4.887497 3.581808 2.524682 1.334830 7 H 1.087661 2.121972 3.517064 4.470544 5.857228 8 H 1.088882 2.120365 2.792808 3.880099 4.996523 9 H 2.098664 1.091792 2.208963 2.886329 4.265790 10 H 2.655717 2.146724 1.095826 2.174408 2.789344 11 H 3.242040 2.143265 1.099411 2.168271 2.739332 12 H 3.516234 2.789344 2.174408 1.095826 2.146724 13 H 3.930264 2.739332 2.168271 1.099411 2.143265 14 H 5.391377 4.265790 2.886329 2.208963 1.091792 15 H 5.624663 4.996523 3.880099 2.792808 2.120365 16 H 6.692898 5.857228 4.470544 3.517064 2.121972 6 7 8 9 10 6 C 0.000000 7 H 6.692898 0.000000 8 H 5.624663 1.848763 0.000000 9 H 5.391377 2.446978 3.081277 0.000000 10 H 3.516234 3.740598 2.470428 3.096675 0.000000 11 H 3.930264 4.155211 3.568663 2.539858 1.766113 12 H 2.655717 4.341092 3.705797 3.234371 2.506327 13 H 3.242040 4.645420 4.478542 2.643436 3.070318 14 H 2.098664 6.352498 5.569604 4.530413 3.234371 15 H 1.088882 6.565879 5.458827 5.569604 3.705797 16 H 1.087661 7.706321 6.565879 6.352498 4.341092 11 12 13 14 15 11 H 0.000000 12 H 3.070318 0.000000 13 H 2.517826 1.766113 0.000000 14 H 2.643436 3.096675 2.539858 0.000000 15 H 4.478542 2.470428 3.568663 3.081277 0.000000 16 H 4.645420 3.740598 4.155211 2.446978 1.848763 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491617 2.809755 0.619580 2 6 0 0.426072 1.892335 -0.347795 3 6 0 -0.426072 0.648917 -0.309205 4 6 0 0.426072 -0.648917 -0.309205 5 6 0 -0.426072 -1.892335 -0.347795 6 6 0 -0.491617 -2.809755 0.619580 7 1 0 1.137946 3.681294 0.544184 8 1 0 -0.103155 2.727463 1.527951 9 1 0 1.039855 2.012427 -1.242702 10 1 0 -1.065868 0.659048 0.580398 11 1 0 -1.089989 0.629911 -1.185309 12 1 0 1.065868 -0.659048 0.580398 13 1 0 1.089989 -0.629911 -1.185309 14 1 0 -1.039855 -2.012427 -1.242702 15 1 0 0.103155 -2.727463 1.527951 16 1 0 -1.137946 -3.681294 0.544184 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3483972 1.3973063 1.3533662 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6194458649 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.50D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "Anti1 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995330 0.000000 0.000000 0.096531 Ang= 11.08 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=28029734. 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) = -234.611704887 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000285419 -0.000295157 0.001047134 2 6 0.001207780 -0.001183660 -0.001117614 3 6 -0.003446356 0.000996235 -0.000340935 4 6 0.003446356 -0.000996235 -0.000340935 5 6 -0.001207780 0.001183660 -0.001117614 6 6 0.000285419 0.000295157 0.001047134 7 1 0.000234681 -0.000486702 0.000313486 8 1 -0.000116696 -0.000296558 0.000358893 9 1 -0.000322975 0.000601163 -0.000338246 10 1 0.000625609 -0.000127545 -0.000091492 11 1 0.000746444 -0.000057931 0.000168775 12 1 -0.000625609 0.000127545 -0.000091492 13 1 -0.000746444 0.000057931 0.000168775 14 1 0.000322975 -0.000601163 -0.000338246 15 1 0.000116696 0.000296558 0.000358893 16 1 -0.000234681 0.000486702 0.000313486 ------------------------------------------------------------------- Cartesian Forces: Max 0.003446356 RMS 0.000925693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997169 RMS 0.000580631 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.08D-03 DEPred=-2.16D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3561D-01 Trust test= 9.63D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00646 0.00649 0.01714 0.01715 Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04085 Eigenvalues --- 0.04089 0.05356 0.05415 0.09246 0.09256 Eigenvalues --- 0.12786 0.12788 0.15916 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.21848 0.21955 Eigenvalues --- 0.22001 0.22003 0.27344 0.30883 0.31467 Eigenvalues --- 0.34770 0.35176 0.35457 0.35560 0.36355 Eigenvalues --- 0.36356 0.36656 0.36705 0.36806 0.37737 Eigenvalues --- 0.62910 0.67194 RFO step: Lambda=-1.03749203D-04 EMin= 2.29995047D-03 Quartic linear search produced a step of -0.01704. Iteration 1 RMS(Cart)= 0.01562660 RMS(Int)= 0.00008658 Iteration 2 RMS(Cart)= 0.00013928 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000360 ClnCor: largest displacement from symmetrization is 4.32D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52246 -0.00200 -0.00060 -0.00176 -0.00236 2.52010 R2 2.05538 -0.00052 -0.00046 -0.00034 -0.00080 2.05458 R3 2.05769 -0.00031 -0.00046 0.00021 -0.00025 2.05744 R4 2.84950 -0.00180 0.00003 -0.00569 -0.00566 2.84383 R5 2.06319 0.00002 -0.00048 0.00113 0.00065 2.06384 R6 2.93396 -0.00155 0.00000 -0.00554 -0.00554 2.92842 R7 2.07081 0.00045 -0.00039 0.00212 0.00173 2.07254 R8 2.07759 0.00058 -0.00040 0.00254 0.00214 2.07972 R9 2.84950 -0.00180 0.00003 -0.00569 -0.00566 2.84383 R10 2.07081 0.00045 -0.00039 0.00212 0.00173 2.07254 R11 2.07759 0.00058 -0.00040 0.00254 0.00214 2.07972 R12 2.52246 -0.00200 -0.00060 -0.00176 -0.00236 2.52010 R13 2.06319 0.00002 -0.00048 0.00113 0.00065 2.06384 R14 2.05769 -0.00031 -0.00046 0.00021 -0.00025 2.05744 R15 2.05538 -0.00052 -0.00046 -0.00034 -0.00080 2.05458 A1 2.12901 -0.00019 -0.00004 -0.00107 -0.00111 2.12789 A2 2.12447 -0.00028 0.00003 -0.00177 -0.00175 2.12272 A3 2.02971 0.00047 0.00001 0.00284 0.00285 2.03256 A4 2.18456 0.00002 -0.00012 0.00035 0.00023 2.18479 A5 2.08383 -0.00077 0.00009 -0.00487 -0.00478 2.07905 A6 2.01460 0.00075 0.00003 0.00458 0.00461 2.01921 A7 1.95966 0.00034 -0.00027 0.00333 0.00305 1.96271 A8 1.92101 -0.00003 0.00007 0.00144 0.00151 1.92252 A9 1.91254 -0.00012 0.00001 -0.00097 -0.00096 1.91158 A10 1.90517 0.00007 -0.00005 0.00208 0.00202 1.90719 A11 1.89335 -0.00004 0.00009 -0.00071 -0.00063 1.89273 A12 1.86973 -0.00025 0.00017 -0.00563 -0.00546 1.86427 A13 1.95966 0.00034 -0.00027 0.00333 0.00305 1.96271 A14 1.90517 0.00007 -0.00005 0.00208 0.00202 1.90719 A15 1.89335 -0.00004 0.00009 -0.00071 -0.00063 1.89273 A16 1.92101 -0.00003 0.00007 0.00144 0.00151 1.92252 A17 1.91254 -0.00012 0.00001 -0.00097 -0.00096 1.91158 A18 1.86973 -0.00025 0.00017 -0.00563 -0.00546 1.86427 A19 2.18456 0.00002 -0.00012 0.00035 0.00023 2.18479 A20 2.01460 0.00075 0.00003 0.00458 0.00461 2.01921 A21 2.08383 -0.00077 0.00009 -0.00487 -0.00478 2.07905 A22 2.12447 -0.00028 0.00003 -0.00177 -0.00175 2.12272 A23 2.12901 -0.00019 -0.00004 -0.00107 -0.00111 2.12789 A24 2.02971 0.00047 0.00001 0.00284 0.00285 2.03256 D1 3.12389 0.00016 0.00005 0.00564 0.00568 3.12958 D2 0.00405 0.00009 -0.00001 0.00210 0.00210 0.00614 D3 -0.02121 0.00008 0.00006 0.00304 0.00309 -0.01812 D4 -3.14106 0.00001 0.00000 -0.00050 -0.00050 -3.14155 D5 -2.02106 -0.00021 0.00020 -0.02050 -0.02031 -2.04137 D6 0.10508 0.00009 0.00000 -0.01454 -0.01454 0.09054 D7 2.15692 -0.00030 0.00026 -0.02112 -0.02086 2.13606 D8 1.09956 -0.00016 0.00025 -0.01719 -0.01694 1.08262 D9 -3.05749 0.00015 0.00006 -0.01122 -0.01116 -3.06866 D10 -1.00565 -0.00025 0.00031 -0.01780 -0.01749 -1.02314 D11 -3.08627 0.00015 -0.00002 0.00817 0.00816 -3.07812 D12 1.06177 -0.00010 0.00010 0.00264 0.00273 1.06450 D13 -0.97002 0.00019 -0.00012 0.00860 0.00848 -0.96155 D14 1.06177 -0.00010 0.00010 0.00264 0.00273 1.06450 D15 -1.07337 -0.00034 0.00022 -0.00290 -0.00269 -1.07606 D16 -3.10517 -0.00006 0.00000 0.00306 0.00305 -3.10211 D17 -0.97002 0.00019 -0.00012 0.00860 0.00848 -0.96155 D18 -3.10517 -0.00006 0.00000 0.00306 0.00305 -3.10211 D19 1.14623 0.00023 -0.00022 0.00902 0.00880 1.15503 D20 -2.02106 -0.00021 0.00020 -0.02050 -0.02031 -2.04137 D21 1.09956 -0.00016 0.00025 -0.01719 -0.01694 1.08262 D22 0.10508 0.00009 0.00000 -0.01454 -0.01454 0.09054 D23 -3.05749 0.00015 0.00006 -0.01122 -0.01116 -3.06866 D24 2.15692 -0.00030 0.00026 -0.02112 -0.02086 2.13606 D25 -1.00565 -0.00025 0.00031 -0.01780 -0.01749 -1.02314 D26 -0.02121 0.00008 0.00006 0.00304 0.00309 -0.01812 D27 3.12389 0.00016 0.00005 0.00564 0.00568 3.12958 D28 -3.14106 0.00001 0.00000 -0.00050 -0.00050 -3.14155 D29 0.00405 0.00009 -0.00001 0.00210 0.00210 0.00614 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.037505 0.001800 NO RMS Displacement 0.015638 0.001200 NO Predicted change in Energy=-5.314954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009000 2.860150 -0.610546 2 6 0 -0.098108 1.935002 0.343954 3 6 0 0.527872 0.567193 0.299820 4 6 0 -0.527872 -0.567193 0.299820 5 6 0 0.098108 -1.935002 0.343954 6 6 0 -0.009000 -2.860150 -0.610546 7 1 0 -0.475788 3.829834 -0.528233 8 1 0 0.592848 2.684747 -1.512615 9 1 0 -0.694491 2.154341 1.232198 10 1 0 1.162862 0.470770 -0.589186 11 1 0 1.182328 0.433788 1.174510 12 1 0 -1.162862 -0.470770 -0.589186 13 1 0 -1.182328 -0.433788 1.174510 14 1 0 0.694491 -2.154341 1.232198 15 1 0 -0.592848 -2.684747 -1.512615 16 1 0 0.475788 -3.829834 -0.528233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333582 0.000000 3 C 2.521040 1.504891 0.000000 4 C 3.586596 2.539217 1.549653 0.000000 5 C 4.890039 3.874974 2.539217 1.504891 0.000000 6 C 5.720327 4.890039 3.586596 2.521040 1.333582 7 H 1.087236 2.119845 3.512525 4.474621 5.858617 8 H 1.088749 2.118109 2.788043 3.887937 5.003369 9 H 2.094940 1.092136 2.209647 2.881638 4.259097 10 H 2.653486 2.145872 1.096741 2.174001 2.791449 11 H 3.232701 2.140790 1.100542 2.166063 2.734323 12 H 3.531111 2.791449 2.174001 1.096741 2.145872 13 H 3.931375 2.734323 2.166063 1.100542 2.140790 14 H 5.386160 4.259097 2.881638 2.209647 1.092136 15 H 5.649941 5.003369 3.887937 2.788043 2.118109 16 H 6.706754 5.858617 4.474621 3.512525 2.119845 6 7 8 9 10 6 C 0.000000 7 H 6.706754 0.000000 8 H 5.649941 1.849923 0.000000 9 H 5.386160 2.440128 3.077755 0.000000 10 H 3.531111 3.737940 2.465631 3.098646 0.000000 11 H 3.931375 4.145095 3.554568 2.546779 1.764191 12 H 2.653486 4.355569 3.727268 3.229244 2.509081 13 H 3.232701 4.645105 4.482985 2.634335 3.070629 14 H 2.094940 6.346575 5.564271 4.527031 3.229244 15 H 1.088749 6.589574 5.498850 5.564271 3.727268 16 H 1.087236 7.718550 6.589574 6.346575 4.355569 11 12 13 14 15 11 H 0.000000 12 H 3.070629 0.000000 13 H 2.518787 1.764191 0.000000 14 H 2.634335 3.098646 2.546779 0.000000 15 H 4.482985 2.465631 3.554568 3.077755 0.000000 16 H 4.645105 3.737940 4.145095 2.440128 1.849923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475285 2.820397 0.609504 2 6 0 0.424242 1.890470 -0.344995 3 6 0 -0.424242 0.648364 -0.300862 4 6 0 0.424242 -0.648364 -0.300862 5 6 0 -0.424242 -1.890470 -0.344995 6 6 0 -0.475285 -2.820397 0.609504 7 1 0 1.117222 3.694025 0.527191 8 1 0 -0.129828 2.746358 1.511574 9 1 0 1.049147 2.005690 -1.233240 10 1 0 -1.066390 0.660821 0.588144 11 1 0 -1.091836 0.627668 -1.175552 12 1 0 1.066390 -0.660821 0.588144 13 1 0 1.091836 -0.627668 -1.175552 14 1 0 -1.049147 -2.005690 -1.233240 15 1 0 0.129828 -2.746358 1.511574 16 1 0 -1.117222 -3.694025 0.527191 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5571199 1.3930400 1.3518041 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7459124953 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.46D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "Anti1 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002151 Ang= -0.25 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=28029734. 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) = -234.611775382 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000078069 0.000303422 0.000048609 2 6 0.000309482 -0.000289135 -0.000139485 3 6 -0.001113046 0.000117999 0.000089378 4 6 0.001113046 -0.000117999 0.000089378 5 6 -0.000309482 0.000289135 -0.000139485 6 6 -0.000078069 -0.000303422 0.000048609 7 1 0.000117153 -0.000237472 0.000063944 8 1 -0.000156910 -0.000047799 0.000158617 9 1 -0.000078226 0.000039638 -0.000244812 10 1 0.000083636 0.000039759 0.000080795 11 1 0.000252749 -0.000003008 -0.000057046 12 1 -0.000083636 -0.000039759 0.000080795 13 1 -0.000252749 0.000003008 -0.000057046 14 1 0.000078226 -0.000039638 -0.000244812 15 1 0.000156910 0.000047799 0.000158617 16 1 -0.000117153 0.000237472 0.000063944 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113046 RMS 0.000276608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402637 RMS 0.000145696 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.05D-05 DEPred=-5.31D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.56D-02 DXNew= 5.6443D-01 1.9682D-01 Trust test= 1.33D+00 RLast= 6.56D-02 DXMaxT set to 3.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00464 0.00649 0.01705 0.01707 Eigenvalues --- 0.03143 0.03198 0.03199 0.03218 0.04057 Eigenvalues --- 0.04096 0.04992 0.05404 0.09188 0.09294 Eigenvalues --- 0.12768 0.12815 0.15744 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.21342 0.21946 Eigenvalues --- 0.22000 0.22023 0.27229 0.31467 0.31653 Eigenvalues --- 0.34906 0.35176 0.35560 0.35607 0.36355 Eigenvalues --- 0.36436 0.36656 0.36719 0.36806 0.37402 Eigenvalues --- 0.62910 0.68062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.97502676D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50504 -0.50504 Iteration 1 RMS(Cart)= 0.01720653 RMS(Int)= 0.00013485 Iteration 2 RMS(Cart)= 0.00020454 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000346 ClnCor: largest displacement from symmetrization is 8.63D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52010 -0.00018 -0.00119 0.00082 -0.00037 2.51974 R2 2.05458 -0.00026 -0.00041 -0.00045 -0.00086 2.05372 R3 2.05744 -0.00021 -0.00013 -0.00043 -0.00056 2.05687 R4 2.84383 -0.00033 -0.00286 0.00036 -0.00250 2.84133 R5 2.06384 -0.00015 0.00033 -0.00049 -0.00016 2.06367 R6 2.92842 -0.00040 -0.00280 -0.00031 -0.00311 2.92531 R7 2.07254 -0.00002 0.00087 -0.00039 0.00048 2.07302 R8 2.07972 0.00011 0.00108 0.00001 0.00109 2.08082 R9 2.84383 -0.00033 -0.00286 0.00036 -0.00250 2.84133 R10 2.07254 -0.00002 0.00087 -0.00039 0.00048 2.07302 R11 2.07972 0.00011 0.00108 0.00001 0.00109 2.08082 R12 2.52010 -0.00018 -0.00119 0.00082 -0.00037 2.51974 R13 2.06384 -0.00015 0.00033 -0.00049 -0.00016 2.06367 R14 2.05744 -0.00021 -0.00013 -0.00043 -0.00056 2.05687 R15 2.05458 -0.00026 -0.00041 -0.00045 -0.00086 2.05372 A1 2.12789 -0.00006 -0.00056 -0.00019 -0.00075 2.12715 A2 2.12272 -0.00003 -0.00088 0.00031 -0.00057 2.12215 A3 2.03256 0.00009 0.00144 -0.00011 0.00133 2.03388 A4 2.18479 0.00016 0.00012 0.00109 0.00120 2.18600 A5 2.07905 -0.00022 -0.00242 -0.00032 -0.00273 2.07631 A6 2.01921 0.00007 0.00233 -0.00077 0.00156 2.02077 A7 1.96271 0.00033 0.00154 0.00221 0.00375 1.96646 A8 1.92252 -0.00016 0.00076 -0.00168 -0.00093 1.92159 A9 1.91158 -0.00006 -0.00048 0.00033 -0.00016 1.91142 A10 1.90719 0.00002 0.00102 0.00036 0.00138 1.90857 A11 1.89273 -0.00008 -0.00032 0.00002 -0.00030 1.89243 A12 1.86427 -0.00007 -0.00276 -0.00140 -0.00416 1.86012 A13 1.96271 0.00033 0.00154 0.00221 0.00375 1.96646 A14 1.90719 0.00002 0.00102 0.00036 0.00138 1.90857 A15 1.89273 -0.00008 -0.00032 0.00002 -0.00030 1.89243 A16 1.92252 -0.00016 0.00076 -0.00168 -0.00093 1.92159 A17 1.91158 -0.00006 -0.00048 0.00033 -0.00016 1.91142 A18 1.86427 -0.00007 -0.00276 -0.00140 -0.00416 1.86012 A19 2.18479 0.00016 0.00012 0.00109 0.00120 2.18600 A20 2.01921 0.00007 0.00233 -0.00077 0.00156 2.02077 A21 2.07905 -0.00022 -0.00242 -0.00032 -0.00273 2.07631 A22 2.12272 -0.00003 -0.00088 0.00031 -0.00057 2.12215 A23 2.12789 -0.00006 -0.00056 -0.00019 -0.00075 2.12715 A24 2.03256 0.00009 0.00144 -0.00011 0.00133 2.03388 D1 3.12958 0.00004 0.00287 0.00025 0.00312 3.13269 D2 0.00614 0.00002 0.00106 0.00004 0.00110 0.00725 D3 -0.01812 0.00007 0.00156 0.00268 0.00423 -0.01389 D4 -3.14155 0.00005 -0.00025 0.00246 0.00222 -3.13934 D5 -2.04137 -0.00011 -0.01026 -0.01259 -0.02285 -2.06422 D6 0.09054 0.00003 -0.00734 -0.01180 -0.01915 0.07140 D7 2.13606 -0.00018 -0.01054 -0.01430 -0.02484 2.11122 D8 1.08262 -0.00009 -0.00855 -0.01239 -0.02094 1.06168 D9 -3.06866 0.00004 -0.00564 -0.01159 -0.01723 -3.08588 D10 -1.02314 -0.00017 -0.00883 -0.01409 -0.02292 -1.04606 D11 -3.07812 -0.00003 0.00412 -0.00718 -0.00306 -3.08117 D12 1.06450 -0.00007 0.00138 -0.00679 -0.00541 1.05909 D13 -0.96155 0.00004 0.00428 -0.00534 -0.00105 -0.96260 D14 1.06450 -0.00007 0.00138 -0.00679 -0.00541 1.05909 D15 -1.07606 -0.00010 -0.00136 -0.00641 -0.00777 -1.08384 D16 -3.10211 0.00001 0.00154 -0.00495 -0.00341 -3.10552 D17 -0.96155 0.00004 0.00428 -0.00534 -0.00105 -0.96260 D18 -3.10211 0.00001 0.00154 -0.00495 -0.00341 -3.10552 D19 1.15503 0.00012 0.00444 -0.00349 0.00095 1.15598 D20 -2.04137 -0.00011 -0.01026 -0.01259 -0.02285 -2.06422 D21 1.08262 -0.00009 -0.00855 -0.01239 -0.02094 1.06168 D22 0.09054 0.00003 -0.00734 -0.01180 -0.01915 0.07140 D23 -3.06866 0.00004 -0.00564 -0.01159 -0.01723 -3.08588 D24 2.13606 -0.00018 -0.01054 -0.01430 -0.02484 2.11122 D25 -1.02314 -0.00017 -0.00883 -0.01409 -0.02292 -1.04606 D26 -0.01812 0.00007 0.00156 0.00268 0.00423 -0.01389 D27 3.12958 0.00004 0.00287 0.00025 0.00312 3.13269 D28 -3.14155 0.00005 -0.00025 0.00246 0.00222 -3.13934 D29 0.00614 0.00002 0.00106 0.00004 0.00110 0.00725 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.051993 0.001800 NO RMS Displacement 0.017218 0.001200 NO Predicted change in Energy=-1.775144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017226 2.869177 -0.604510 2 6 0 -0.107009 1.934853 0.338638 3 6 0 0.523208 0.570381 0.296731 4 6 0 -0.523208 -0.570381 0.296731 5 6 0 0.107009 -1.934853 0.338638 6 6 0 -0.017226 -2.869177 -0.604510 7 1 0 -0.470367 3.836882 -0.521471 8 1 0 0.617641 2.702226 -1.496897 9 1 0 -0.722005 2.147262 1.215699 10 1 0 1.162344 0.477416 -0.589983 11 1 0 1.179094 0.441086 1.171696 12 1 0 -1.162344 -0.477416 -0.589983 13 1 0 -1.179094 -0.441086 1.171696 14 1 0 0.722005 -2.147262 1.215699 15 1 0 -0.617641 -2.702226 -1.496897 16 1 0 0.470367 -3.836882 -0.521471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333388 0.000000 3 C 2.520459 1.503568 0.000000 4 C 3.596507 2.539916 1.548006 0.000000 5 C 4.896560 3.875621 2.539916 1.503568 0.000000 6 C 5.738457 4.896560 3.596507 2.520459 1.333388 7 H 1.086782 2.118851 3.510937 4.482880 5.863965 8 H 1.088451 2.117349 2.787612 3.902383 5.013226 9 H 2.093032 1.092049 2.209437 2.875692 4.256779 10 H 2.651797 2.144229 1.096995 2.173758 2.791972 11 H 3.224976 2.139950 1.101121 2.164823 2.736501 12 H 3.548419 2.791972 2.173758 1.096995 2.144229 13 H 3.942579 2.736501 2.164823 1.101121 2.139950 14 H 5.382799 4.256779 2.875692 2.209437 1.092049 15 H 5.678023 5.013226 3.902383 2.787612 2.117349 16 H 6.721864 5.863965 4.482880 3.510937 2.118851 6 7 8 9 10 6 C 0.000000 7 H 6.721864 0.000000 8 H 5.678023 1.850044 0.000000 9 H 5.382799 2.436370 3.075843 0.000000 10 H 3.548419 3.735834 2.463529 3.098329 0.000000 11 H 3.942579 4.137507 3.542509 2.554828 1.762133 12 H 2.651797 4.369976 3.755124 3.216102 2.513140 13 H 3.224976 4.655118 4.497784 2.628766 3.070747 14 H 2.093032 6.344248 5.557571 4.530794 3.216102 15 H 1.088451 6.613099 5.543827 5.557571 3.755124 16 H 1.086782 7.731212 6.613099 6.344248 4.369976 11 12 13 14 15 11 H 0.000000 12 H 3.070747 0.000000 13 H 2.517792 1.762133 0.000000 14 H 2.628766 3.098329 2.554828 0.000000 15 H 4.497784 2.463529 3.542509 3.075843 0.000000 16 H 4.655118 3.735834 4.137507 2.436370 1.850044 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453223 2.833207 0.602953 2 6 0 0.422657 1.891156 -0.340195 3 6 0 -0.422657 0.648415 -0.298288 4 6 0 0.422657 -0.648415 -0.298288 5 6 0 -0.422657 -1.891156 -0.340195 6 6 0 -0.453223 -2.833207 0.602953 7 1 0 1.092816 3.707919 0.519915 8 1 0 -0.166435 2.766913 1.495340 9 1 0 1.064148 1.999903 -1.217255 10 1 0 -1.068387 0.661452 0.588426 11 1 0 -1.090864 0.628359 -1.173253 12 1 0 1.068387 -0.661452 0.588426 13 1 0 1.090864 -0.628359 -1.173253 14 1 0 -1.064148 -1.999903 -1.217255 15 1 0 0.166435 -2.766913 1.495340 16 1 0 -1.092816 -3.707919 0.519915 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7055158 1.3868483 1.3479428 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.7216683554 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "Anti1 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002778 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=28029734. 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) = -234.611796036 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000143535 0.000006771 -0.000102647 2 6 -0.000270504 0.000240813 0.000116926 3 6 0.000372979 -0.000339181 0.000081928 4 6 -0.000372979 0.000339181 0.000081928 5 6 0.000270504 -0.000240813 0.000116926 6 6 -0.000143535 -0.000006771 -0.000102647 7 1 0.000015012 0.000035361 -0.000003582 8 1 -0.000027411 0.000043660 -0.000020296 9 1 -0.000000321 -0.000117740 -0.000013711 10 1 -0.000102929 0.000025058 -0.000004559 11 1 -0.000065203 0.000058818 -0.000054058 12 1 0.000102929 -0.000025058 -0.000004559 13 1 0.000065203 -0.000058818 -0.000054058 14 1 0.000000321 0.000117740 -0.000013711 15 1 0.000027411 -0.000043660 -0.000020296 16 1 -0.000015012 -0.000035361 -0.000003582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000372979 RMS 0.000141034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000249234 RMS 0.000066318 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 1 2 3 4 DE= -2.07D-05 DEPred=-1.78D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 5.6443D-01 2.3002D-01 Trust test= 1.16D+00 RLast= 7.67D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00233 0.00324 0.00649 0.01696 0.01705 Eigenvalues --- 0.03130 0.03198 0.03198 0.03220 0.04026 Eigenvalues --- 0.04066 0.05392 0.05429 0.09218 0.09337 Eigenvalues --- 0.12843 0.12849 0.15962 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16845 0.21791 0.21941 Eigenvalues --- 0.22000 0.22115 0.27260 0.31467 0.33534 Eigenvalues --- 0.35176 0.35222 0.35560 0.35795 0.36355 Eigenvalues --- 0.36509 0.36656 0.36747 0.36806 0.37461 Eigenvalues --- 0.62910 0.69517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.16635229D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27913 -0.36719 0.08806 Iteration 1 RMS(Cart)= 0.00823221 RMS(Int)= 0.00002792 Iteration 2 RMS(Cart)= 0.00004373 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 ClnCor: largest displacement from symmetrization is 1.71D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51974 0.00016 0.00011 0.00002 0.00013 2.51987 R2 2.05372 0.00002 -0.00017 0.00015 -0.00002 2.05370 R3 2.05687 -0.00001 -0.00013 0.00008 -0.00006 2.05682 R4 2.84133 0.00025 -0.00020 0.00052 0.00032 2.84165 R5 2.06367 -0.00003 -0.00010 0.00006 -0.00005 2.06363 R6 2.92531 0.00001 -0.00038 -0.00030 -0.00068 2.92463 R7 2.07302 -0.00006 -0.00002 0.00002 0.00000 2.07302 R8 2.08082 -0.00009 0.00012 -0.00014 -0.00003 2.08079 R9 2.84133 0.00025 -0.00020 0.00052 0.00032 2.84165 R10 2.07302 -0.00006 -0.00002 0.00002 0.00000 2.07302 R11 2.08082 -0.00009 0.00012 -0.00014 -0.00003 2.08079 R12 2.51974 0.00016 0.00011 0.00002 0.00013 2.51987 R13 2.06367 -0.00003 -0.00010 0.00006 -0.00005 2.06363 R14 2.05687 -0.00001 -0.00013 0.00008 -0.00006 2.05682 R15 2.05372 0.00002 -0.00017 0.00015 -0.00002 2.05370 A1 2.12715 -0.00001 -0.00011 -0.00013 -0.00024 2.12690 A2 2.12215 0.00006 -0.00001 0.00029 0.00028 2.12243 A3 2.03388 -0.00005 0.00012 -0.00016 -0.00004 2.03384 A4 2.18600 -0.00003 0.00032 -0.00036 -0.00004 2.18595 A5 2.07631 0.00012 -0.00034 0.00064 0.00030 2.07661 A6 2.02077 -0.00009 0.00003 -0.00026 -0.00023 2.02054 A7 1.96646 -0.00004 0.00078 -0.00064 0.00013 1.96659 A8 1.92159 -0.00001 -0.00039 0.00018 -0.00021 1.92138 A9 1.91142 -0.00001 0.00004 -0.00052 -0.00049 1.91094 A10 1.90857 0.00002 0.00021 0.00026 0.00047 1.90904 A11 1.89243 0.00002 -0.00003 0.00011 0.00008 1.89251 A12 1.86012 0.00003 -0.00068 0.00069 0.00001 1.86013 A13 1.96646 -0.00004 0.00078 -0.00064 0.00013 1.96659 A14 1.90857 0.00002 0.00021 0.00026 0.00047 1.90904 A15 1.89243 0.00002 -0.00003 0.00011 0.00008 1.89251 A16 1.92159 -0.00001 -0.00039 0.00018 -0.00021 1.92138 A17 1.91142 -0.00001 0.00004 -0.00052 -0.00049 1.91094 A18 1.86012 0.00003 -0.00068 0.00069 0.00001 1.86013 A19 2.18600 -0.00003 0.00032 -0.00036 -0.00004 2.18595 A20 2.02077 -0.00009 0.00003 -0.00026 -0.00023 2.02054 A21 2.07631 0.00012 -0.00034 0.00064 0.00030 2.07661 A22 2.12215 0.00006 -0.00001 0.00029 0.00028 2.12243 A23 2.12715 -0.00001 -0.00011 -0.00013 -0.00024 2.12690 A24 2.03388 -0.00005 0.00012 -0.00016 -0.00004 2.03384 D1 3.13269 0.00003 0.00037 0.00181 0.00218 3.13487 D2 0.00725 0.00001 0.00012 0.00019 0.00031 0.00756 D3 -0.01389 0.00002 0.00091 0.00094 0.00185 -0.01204 D4 -3.13934 0.00001 0.00066 -0.00068 -0.00001 -3.13935 D5 -2.06422 -0.00005 -0.00459 -0.00654 -0.01113 -2.07535 D6 0.07140 -0.00006 -0.00406 -0.00652 -0.01058 0.06081 D7 2.11122 -0.00003 -0.00510 -0.00589 -0.01098 2.10024 D8 1.06168 -0.00003 -0.00435 -0.00496 -0.00931 1.05237 D9 -3.08588 -0.00004 -0.00383 -0.00494 -0.00876 -3.09465 D10 -1.04606 -0.00002 -0.00486 -0.00431 -0.00916 -1.05522 D11 -3.08117 0.00001 -0.00157 0.00286 0.00129 -3.07988 D12 1.05909 0.00003 -0.00175 0.00288 0.00112 1.06021 D13 -0.96260 -0.00002 -0.00104 0.00186 0.00082 -0.96178 D14 1.05909 0.00003 -0.00175 0.00288 0.00112 1.06021 D15 -1.08384 0.00005 -0.00193 0.00289 0.00096 -1.08288 D16 -3.10552 0.00000 -0.00122 0.00187 0.00065 -3.10487 D17 -0.96260 -0.00002 -0.00104 0.00186 0.00082 -0.96178 D18 -3.10552 0.00000 -0.00122 0.00187 0.00065 -3.10487 D19 1.15598 -0.00006 -0.00051 0.00085 0.00035 1.15632 D20 -2.06422 -0.00005 -0.00459 -0.00654 -0.01113 -2.07535 D21 1.06168 -0.00003 -0.00435 -0.00496 -0.00931 1.05237 D22 0.07140 -0.00006 -0.00406 -0.00652 -0.01058 0.06081 D23 -3.08588 -0.00004 -0.00383 -0.00494 -0.00876 -3.09465 D24 2.11122 -0.00003 -0.00510 -0.00589 -0.01098 2.10024 D25 -1.04606 -0.00002 -0.00486 -0.00431 -0.00916 -1.05522 D26 -0.01389 0.00002 0.00091 0.00094 0.00185 -0.01204 D27 3.13269 0.00003 0.00037 0.00181 0.00218 3.13487 D28 -3.13934 0.00001 0.00066 -0.00068 -0.00001 -3.13935 D29 0.00725 0.00001 0.00012 0.00019 0.00031 0.00756 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.021468 0.001800 NO RMS Displacement 0.008238 0.001200 NO Predicted change in Energy=-2.296083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020661 2.874060 -0.600624 2 6 0 -0.111096 1.934708 0.336586 3 6 0 0.521878 0.571354 0.293782 4 6 0 -0.521878 -0.571354 0.293782 5 6 0 0.111096 -1.934708 0.336586 6 6 0 -0.020661 -2.874060 -0.600624 7 1 0 -0.467817 3.841184 -0.516199 8 1 0 0.628465 2.712277 -1.488914 9 1 0 -0.733365 2.142014 1.209698 10 1 0 1.161159 0.480450 -0.593040 11 1 0 1.178183 0.443418 1.168615 12 1 0 -1.161159 -0.480450 -0.593040 13 1 0 -1.178183 -0.443418 1.168615 14 1 0 0.733365 -2.142014 1.209698 15 1 0 -0.628465 -2.712277 -1.488914 16 1 0 0.467817 -3.841184 -0.516199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333456 0.000000 3 C 2.520641 1.503735 0.000000 4 C 3.600721 2.539866 1.547646 0.000000 5 C 4.900080 3.875789 2.539866 1.503735 0.000000 6 C 5.748268 4.900080 3.600721 2.520641 1.333456 7 H 1.086770 2.118761 3.511033 4.486590 5.867138 8 H 1.088420 2.117550 2.787996 3.909416 5.019421 9 H 2.093254 1.092025 2.209413 2.871584 4.253833 10 H 2.651445 2.144225 1.096995 2.173789 2.792816 11 H 3.221503 2.139732 1.101107 2.164556 2.736134 12 H 3.556612 2.792816 2.173789 1.096995 2.144225 13 H 3.946276 2.736134 2.164556 1.101107 2.139732 14 H 5.380168 4.253833 2.871584 2.209413 1.092025 15 H 5.693644 5.019421 3.909416 2.787996 2.117550 16 H 6.730644 5.867138 4.486590 3.511033 2.118761 6 7 8 9 10 6 C 0.000000 7 H 6.730644 0.000000 8 H 5.693644 1.849984 0.000000 9 H 5.380168 2.436476 3.076084 0.000000 10 H 3.556612 3.735506 2.463211 3.098367 0.000000 11 H 3.946276 4.134335 3.537283 2.557524 1.762127 12 H 2.651445 4.377573 3.768136 3.210948 2.513262 13 H 3.221503 4.658437 4.503871 2.623740 3.070746 14 H 2.093254 6.341941 5.554967 4.528155 3.210948 15 H 1.088420 6.627205 5.568274 5.554967 3.768136 16 H 1.086770 7.739134 6.627205 6.341941 4.377573 11 12 13 14 15 11 H 0.000000 12 H 3.070746 0.000000 13 H 2.517726 1.762127 0.000000 14 H 2.623740 3.098367 2.557524 0.000000 15 H 4.503871 2.463211 3.537283 3.076084 0.000000 16 H 4.658437 3.735506 4.134335 2.436476 1.849984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.444509 2.839552 0.598825 2 6 0 0.422584 1.891258 -0.338385 3 6 0 -0.422584 0.648247 -0.295581 4 6 0 0.422584 -0.648247 -0.295581 5 6 0 -0.422584 -1.891258 -0.338385 6 6 0 -0.444509 -2.839552 0.598825 7 1 0 1.082994 3.714926 0.514400 8 1 0 -0.181460 2.778217 1.487115 9 1 0 1.070192 1.995178 -1.211497 10 1 0 -1.068151 0.661948 0.591242 11 1 0 -1.090941 0.628158 -1.170414 12 1 0 1.068151 -0.661948 0.591242 13 1 0 1.090941 -0.628158 -1.170414 14 1 0 -1.070192 -1.995178 -1.211497 15 1 0 0.181460 -2.778217 1.487115 16 1 0 -1.082994 -3.714926 0.514400 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7849783 1.3835678 1.3459846 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6855494316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "Anti1 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001092 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 symmetry-blocked form, NReq=28029734. 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) = -234.611799498 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000075446 -0.000032334 -0.000003839 2 6 -0.000118586 0.000230485 0.000026057 3 6 0.000287865 -0.000184841 0.000041095 4 6 -0.000287865 0.000184841 0.000041095 5 6 0.000118586 -0.000230485 0.000026057 6 6 -0.000075446 0.000032334 -0.000003839 7 1 -0.000012152 0.000039559 -0.000026332 8 1 -0.000014252 0.000020715 -0.000019973 9 1 0.000003698 -0.000084838 -0.000002138 10 1 -0.000076591 0.000018719 0.000007187 11 1 -0.000053354 0.000033980 -0.000022058 12 1 0.000076591 -0.000018719 0.000007187 13 1 0.000053354 -0.000033980 -0.000022058 14 1 -0.000003698 0.000084838 -0.000002138 15 1 0.000014252 -0.000020715 -0.000019973 16 1 0.000012152 -0.000039559 -0.000026332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287865 RMS 0.000094593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186478 RMS 0.000045408 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 1 2 3 4 5 DE= -3.46D-06 DEPred=-2.30D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.51D-02 DXNew= 5.6443D-01 1.0541D-01 Trust test= 1.51D+00 RLast= 3.51D-02 DXMaxT set to 3.36D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00222 0.00256 0.00649 0.01705 0.01737 Eigenvalues --- 0.03138 0.03198 0.03198 0.03263 0.04025 Eigenvalues --- 0.04088 0.05267 0.05391 0.09211 0.09339 Eigenvalues --- 0.12844 0.12855 0.15963 0.15999 0.16000 Eigenvalues --- 0.16000 0.16023 0.16135 0.21768 0.21942 Eigenvalues --- 0.22000 0.22090 0.27603 0.31467 0.31808 Eigenvalues --- 0.34907 0.35176 0.35560 0.35613 0.36355 Eigenvalues --- 0.36419 0.36656 0.36710 0.36806 0.37783 Eigenvalues --- 0.62910 0.68504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-3.15512356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51392 -0.46471 -0.15788 0.10866 Iteration 1 RMS(Cart)= 0.00388678 RMS(Int)= 0.00000778 Iteration 2 RMS(Cart)= 0.00001111 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 9.40D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51987 0.00006 0.00030 -0.00027 0.00003 2.51990 R2 2.05370 0.00004 0.00003 0.00009 0.00012 2.05382 R3 2.05682 0.00000 -0.00003 0.00002 -0.00001 2.05681 R4 2.84165 0.00019 0.00066 0.00008 0.00074 2.84239 R5 2.06363 -0.00002 -0.00010 0.00003 -0.00007 2.06355 R6 2.92463 0.00009 0.00010 0.00007 0.00017 2.92480 R7 2.07302 -0.00005 -0.00016 0.00000 -0.00017 2.07285 R8 2.08079 -0.00005 -0.00019 0.00002 -0.00018 2.08061 R9 2.84165 0.00019 0.00066 0.00008 0.00074 2.84239 R10 2.07302 -0.00005 -0.00016 0.00000 -0.00017 2.07285 R11 2.08079 -0.00005 -0.00019 0.00002 -0.00018 2.08061 R12 2.51987 0.00006 0.00030 -0.00027 0.00003 2.51990 R13 2.06363 -0.00002 -0.00010 0.00003 -0.00007 2.06355 R14 2.05682 0.00000 -0.00003 0.00002 -0.00001 2.05681 R15 2.05370 0.00004 0.00003 0.00009 0.00012 2.05382 A1 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A2 2.12243 0.00002 0.00031 -0.00013 0.00018 2.12261 A3 2.03384 -0.00004 -0.00026 -0.00001 -0.00027 2.03357 A4 2.18595 -0.00001 0.00001 -0.00009 -0.00008 2.18588 A5 2.07661 0.00008 0.00054 0.00013 0.00067 2.07728 A6 2.02054 -0.00008 -0.00054 -0.00005 -0.00059 2.01995 A7 1.96659 -0.00001 -0.00008 -0.00011 -0.00019 1.96640 A8 1.92138 -0.00001 -0.00032 -0.00001 -0.00032 1.92106 A9 1.91094 -0.00001 -0.00015 -0.00016 -0.00031 1.91063 A10 1.90904 0.00000 0.00009 0.00000 0.00009 1.90913 A11 1.89251 0.00001 0.00009 0.00009 0.00018 1.89269 A12 1.86013 0.00003 0.00039 0.00021 0.00060 1.86073 A13 1.96659 -0.00001 -0.00008 -0.00011 -0.00019 1.96640 A14 1.90904 0.00000 0.00009 0.00000 0.00009 1.90913 A15 1.89251 0.00001 0.00009 0.00009 0.00018 1.89269 A16 1.92138 -0.00001 -0.00032 -0.00001 -0.00032 1.92106 A17 1.91094 -0.00001 -0.00015 -0.00016 -0.00031 1.91063 A18 1.86013 0.00003 0.00039 0.00021 0.00060 1.86073 A19 2.18595 -0.00001 0.00001 -0.00009 -0.00008 2.18588 A20 2.02054 -0.00008 -0.00054 -0.00005 -0.00059 2.01995 A21 2.07661 0.00008 0.00054 0.00013 0.00067 2.07728 A22 2.12243 0.00002 0.00031 -0.00013 0.00018 2.12261 A23 2.12690 0.00002 -0.00004 0.00014 0.00010 2.12700 A24 2.03384 -0.00004 -0.00026 -0.00001 -0.00027 2.03357 D1 3.13487 -0.00001 0.00066 -0.00067 -0.00002 3.13485 D2 0.00756 -0.00001 -0.00001 0.00000 -0.00002 0.00754 D3 -0.01204 0.00001 0.00082 -0.00009 0.00074 -0.01130 D4 -3.13935 0.00002 0.00016 0.00058 0.00074 -3.13861 D5 -2.07535 -0.00001 -0.00464 -0.00035 -0.00498 -2.08034 D6 0.06081 -0.00002 -0.00480 -0.00043 -0.00524 0.05558 D7 2.10024 0.00000 -0.00460 -0.00028 -0.00488 2.09536 D8 1.05237 -0.00001 -0.00398 -0.00100 -0.00498 1.04739 D9 -3.09465 -0.00003 -0.00414 -0.00109 -0.00523 -3.09988 D10 -1.05522 -0.00001 -0.00394 -0.00093 -0.00487 -1.06009 D11 -3.07988 -0.00001 -0.00037 -0.00108 -0.00145 -3.08134 D12 1.06021 0.00001 0.00001 -0.00099 -0.00097 1.05924 D13 -0.96178 -0.00002 -0.00055 -0.00129 -0.00184 -0.96362 D14 1.06021 0.00001 0.00001 -0.00099 -0.00097 1.05924 D15 -1.08288 0.00004 0.00040 -0.00090 -0.00050 -1.08337 D16 -3.10487 0.00000 -0.00016 -0.00120 -0.00136 -3.10623 D17 -0.96178 -0.00002 -0.00055 -0.00129 -0.00184 -0.96362 D18 -3.10487 0.00000 -0.00016 -0.00120 -0.00136 -3.10623 D19 1.15632 -0.00004 -0.00073 -0.00149 -0.00222 1.15410 D20 -2.07535 -0.00001 -0.00464 -0.00035 -0.00498 -2.08034 D21 1.05237 -0.00001 -0.00398 -0.00100 -0.00498 1.04739 D22 0.06081 -0.00002 -0.00480 -0.00043 -0.00524 0.05558 D23 -3.09465 -0.00003 -0.00414 -0.00109 -0.00523 -3.09988 D24 2.10024 0.00000 -0.00460 -0.00028 -0.00488 2.09536 D25 -1.05522 -0.00001 -0.00394 -0.00093 -0.00487 -1.06009 D26 -0.01204 0.00001 0.00082 -0.00009 0.00074 -0.01130 D27 3.13487 -0.00001 0.00066 -0.00067 -0.00002 3.13485 D28 -3.13935 0.00002 0.00016 0.00058 0.00074 -3.13861 D29 0.00756 -0.00001 -0.00001 0.00000 -0.00002 0.00754 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.012129 0.001800 NO RMS Displacement 0.003887 0.001200 NO Predicted change in Energy=-7.033463D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022665 2.875835 -0.599603 2 6 0 -0.113080 1.934905 0.335478 3 6 0 0.521445 0.571811 0.293668 4 6 0 -0.521445 -0.571811 0.293668 5 6 0 0.113080 -1.934905 0.335478 6 6 0 -0.022665 -2.875835 -0.599603 7 1 0 -0.467036 3.842506 -0.516259 8 1 0 0.634522 2.715863 -1.485428 9 1 0 -0.739784 2.139671 1.205965 10 1 0 1.160961 0.481364 -0.592923 11 1 0 1.177183 0.445238 1.169007 12 1 0 -1.160961 -0.481364 -0.592923 13 1 0 -1.177183 -0.445238 1.169007 14 1 0 0.739784 -2.139671 1.205965 15 1 0 -0.634522 -2.715863 -1.485428 16 1 0 0.467036 -3.842506 -0.516259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333474 0.000000 3 C 2.520961 1.504127 0.000000 4 C 3.602812 2.540106 1.547738 0.000000 5 C 4.901610 3.876414 2.540106 1.504127 0.000000 6 C 5.751850 4.901610 3.602812 2.520961 1.333474 7 H 1.086832 2.118886 3.511484 4.488333 5.868600 8 H 1.088415 2.117665 2.788356 3.912831 5.021678 9 H 2.093643 1.091986 2.209337 2.869162 4.252916 10 H 2.651274 2.144270 1.096907 2.173870 2.792551 11 H 3.220047 2.139780 1.101014 2.164704 2.737183 12 H 3.559747 2.792551 2.173870 1.096907 2.144270 13 H 3.949322 2.737183 2.164704 1.101014 2.139780 14 H 5.378628 4.252916 2.869162 2.209337 1.091986 15 H 5.699445 5.021678 3.912831 2.788356 2.117665 16 H 6.733537 5.868600 4.488333 3.511484 2.118886 6 7 8 9 10 6 C 0.000000 7 H 6.733537 0.000000 8 H 5.699445 1.849876 0.000000 9 H 5.378628 2.437230 3.076412 0.000000 10 H 3.559747 3.735442 2.463065 3.098195 0.000000 11 H 3.949322 4.133401 3.535003 2.558756 1.762376 12 H 2.651274 4.379869 3.773935 3.206745 2.513596 13 H 3.220047 4.661456 4.507867 2.621915 3.070815 14 H 2.093643 6.341049 5.552557 4.527901 3.206745 15 H 1.088415 6.631707 5.578004 5.552557 3.773935 16 H 1.086832 7.741569 6.631707 6.341049 4.379869 11 12 13 14 15 11 H 0.000000 12 H 3.070815 0.000000 13 H 2.517139 1.762376 0.000000 14 H 2.621915 3.098195 2.558756 0.000000 15 H 4.507867 2.463065 3.535003 3.076412 0.000000 16 H 4.661456 3.735442 4.133401 2.437230 1.849876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440032 2.842062 0.597761 2 6 0 0.422720 1.891548 -0.337321 3 6 0 -0.422720 0.648214 -0.295511 4 6 0 0.422720 -0.648214 -0.295511 5 6 0 -0.422720 -1.891548 -0.337321 6 6 0 -0.440032 -2.842062 0.597761 7 1 0 1.078791 3.717416 0.514416 8 1 0 -0.189586 2.782551 1.483586 9 1 0 1.074193 1.992883 -1.207807 10 1 0 -1.068457 0.661770 0.591081 11 1 0 -1.090277 0.628723 -1.170850 12 1 0 1.068457 -0.661770 0.591081 13 1 0 1.090277 -0.628723 -1.170850 14 1 0 -1.074193 -1.992883 -1.207807 15 1 0 0.189586 -2.782551 1.483586 16 1 0 -1.078791 -3.717416 0.514416 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8037380 1.3822442 1.3451420 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.6574160119 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "Anti1 6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000524 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.611800367 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000011970 -0.000009927 0.000011589 2 6 -0.000014950 0.000013577 -0.000019459 3 6 0.000026421 -0.000010153 0.000006289 4 6 -0.000026421 0.000010153 0.000006289 5 6 0.000014950 -0.000013577 -0.000019459 6 6 0.000011970 0.000009927 0.000011589 7 1 0.000007359 0.000005883 -0.000005361 8 1 0.000007437 0.000001377 -0.000001242 9 1 0.000005450 -0.000005027 0.000007881 10 1 -0.000005965 -0.000000791 -0.000000052 11 1 -0.000001734 -0.000005124 0.000000355 12 1 0.000005965 0.000000791 -0.000000052 13 1 0.000001734 0.000005124 0.000000355 14 1 -0.000005450 0.000005027 0.000007881 15 1 -0.000007437 -0.000001377 -0.000001242 16 1 -0.000007359 -0.000005883 -0.000005361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026421 RMS 0.000009921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012104 RMS 0.000005162 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 1 2 3 4 5 6 DE= -8.69D-07 DEPred=-7.03D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.82D-02 DXMaxT set to 3.36D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.00252 0.00649 0.01706 0.01741 Eigenvalues --- 0.03138 0.03198 0.03198 0.03290 0.04027 Eigenvalues --- 0.04051 0.04836 0.05391 0.09248 0.09338 Eigenvalues --- 0.12818 0.12842 0.14691 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16111 0.21670 0.21943 Eigenvalues --- 0.22000 0.22060 0.27322 0.29888 0.31467 Eigenvalues --- 0.34931 0.35176 0.35560 0.35565 0.36355 Eigenvalues --- 0.36422 0.36656 0.36715 0.36806 0.37852 Eigenvalues --- 0.62910 0.68115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.30100812D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94908 0.11355 -0.08231 0.01674 0.00295 Iteration 1 RMS(Cart)= 0.00007320 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.94D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51990 -0.00001 0.00002 -0.00003 -0.00001 2.51989 R2 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 R3 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 R4 2.84239 0.00001 0.00005 0.00000 0.00005 2.84244 R5 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R6 2.92480 0.00000 0.00003 -0.00002 0.00001 2.92481 R7 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R8 2.08061 0.00000 -0.00002 0.00001 -0.00001 2.08061 R9 2.84239 0.00001 0.00005 0.00000 0.00005 2.84244 R10 2.07285 0.00000 -0.00001 -0.00001 -0.00002 2.07284 R11 2.08061 0.00000 -0.00002 0.00001 -0.00001 2.08061 R12 2.51990 -0.00001 0.00002 -0.00003 -0.00001 2.51989 R13 2.06355 0.00000 0.00000 0.00000 0.00000 2.06356 R14 2.05681 0.00000 0.00001 0.00000 0.00001 2.05682 R15 2.05382 0.00000 0.00001 0.00000 0.00001 2.05382 A1 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A2 2.12261 -0.00001 0.00003 -0.00005 -0.00003 2.12258 A3 2.03357 -0.00001 -0.00002 -0.00002 -0.00005 2.03352 A4 2.18588 0.00000 -0.00002 0.00001 -0.00001 2.18587 A5 2.07728 0.00001 0.00005 0.00002 0.00008 2.07736 A6 2.01995 -0.00001 -0.00003 -0.00004 -0.00006 2.01988 A7 1.96640 -0.00001 -0.00006 -0.00001 -0.00008 1.96632 A8 1.92106 0.00000 0.00002 -0.00003 -0.00001 1.92105 A9 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A10 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A11 1.89269 0.00000 0.00000 0.00000 0.00000 1.89269 A12 1.86073 0.00000 0.00007 0.00000 0.00007 1.86079 A13 1.96640 -0.00001 -0.00006 -0.00001 -0.00008 1.96632 A14 1.90913 0.00000 -0.00001 -0.00002 -0.00003 1.90910 A15 1.89269 0.00000 0.00000 0.00000 0.00000 1.89269 A16 1.92106 0.00000 0.00002 -0.00003 -0.00001 1.92105 A17 1.91063 0.00001 -0.00001 0.00007 0.00006 1.91069 A18 1.86073 0.00000 0.00007 0.00000 0.00007 1.86079 A19 2.18588 0.00000 -0.00002 0.00001 -0.00001 2.18587 A20 2.01995 -0.00001 -0.00003 -0.00004 -0.00006 2.01988 A21 2.07728 0.00001 0.00005 0.00002 0.00008 2.07736 A22 2.12261 -0.00001 0.00003 -0.00005 -0.00003 2.12258 A23 2.12700 0.00001 0.00000 0.00008 0.00007 2.12707 A24 2.03357 -0.00001 -0.00002 -0.00002 -0.00005 2.03352 D1 3.13485 0.00001 0.00006 0.00010 0.00016 3.13501 D2 0.00754 0.00000 -0.00001 0.00000 0.00000 0.00754 D3 -0.01130 0.00000 -0.00001 -0.00003 -0.00005 -0.01134 D4 -3.13861 -0.00001 -0.00008 -0.00013 -0.00021 -3.13882 D5 -2.08034 0.00000 0.00007 -0.00004 0.00003 -2.08031 D6 0.05558 -0.00001 0.00002 -0.00010 -0.00008 0.05550 D7 2.09536 0.00000 0.00011 -0.00008 0.00003 2.09540 D8 1.04739 0.00000 0.00013 0.00005 0.00018 1.04758 D9 -3.09988 0.00000 0.00009 -0.00001 0.00008 -3.09979 D10 -1.06009 0.00001 0.00018 0.00002 0.00019 -1.05990 D11 -3.08134 0.00000 0.00019 -0.00026 -0.00007 -3.08141 D12 1.05924 0.00000 0.00022 -0.00020 0.00002 1.05926 D13 -0.96362 0.00000 0.00014 -0.00019 -0.00005 -0.96366 D14 1.05924 0.00000 0.00022 -0.00020 0.00002 1.05926 D15 -1.08337 0.00000 0.00025 -0.00014 0.00011 -1.08326 D16 -3.10623 0.00000 0.00017 -0.00013 0.00004 -3.10618 D17 -0.96362 0.00000 0.00014 -0.00019 -0.00005 -0.96366 D18 -3.10623 0.00000 0.00017 -0.00013 0.00004 -3.10618 D19 1.15410 0.00000 0.00009 -0.00011 -0.00002 1.15408 D20 -2.08034 0.00000 0.00007 -0.00004 0.00003 -2.08031 D21 1.04739 0.00000 0.00013 0.00005 0.00018 1.04758 D22 0.05558 -0.00001 0.00002 -0.00010 -0.00008 0.05550 D23 -3.09988 0.00000 0.00009 -0.00001 0.00008 -3.09979 D24 2.09536 0.00000 0.00011 -0.00008 0.00003 2.09540 D25 -1.06009 0.00001 0.00018 0.00002 0.00019 -1.05990 D26 -0.01130 0.00000 -0.00001 -0.00003 -0.00005 -0.01134 D27 3.13485 0.00001 0.00006 0.00010 0.00016 3.13501 D28 -3.13861 -0.00001 -0.00008 -0.00013 -0.00021 -3.13882 D29 0.00754 0.00000 -0.00001 0.00000 0.00000 0.00754 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-9.389385D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3335 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5041 -DE/DX = 0.0 ! ! R5 R(2,9) 1.092 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5477 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,11) 1.101 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5041 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0969 -DE/DX = 0.0 ! ! R11 R(4,13) 1.101 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3335 -DE/DX = 0.0 ! ! R13 R(5,14) 1.092 -DE/DX = 0.0 ! ! R14 R(6,15) 1.0884 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.8681 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6164 -DE/DX = 0.0 ! ! A3 A(7,1,8) 116.515 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2416 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.0193 -DE/DX = 0.0 ! ! A6 A(3,2,9) 115.7345 -DE/DX = 0.0 ! ! A7 A(2,3,4) 112.6663 -DE/DX = 0.0 ! ! A8 A(2,3,10) 110.0684 -DE/DX = 0.0 ! ! A9 A(2,3,11) 109.471 -DE/DX = 0.0 ! ! A10 A(4,3,10) 109.3853 -DE/DX = 0.0 ! ! A11 A(4,3,11) 108.4432 -DE/DX = 0.0 ! ! A12 A(10,3,11) 106.6117 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.6663 -DE/DX = 0.0 ! ! A14 A(3,4,12) 109.3853 -DE/DX = 0.0 ! ! A15 A(3,4,13) 108.4432 -DE/DX = 0.0 ! ! A16 A(5,4,12) 110.0684 -DE/DX = 0.0 ! ! A17 A(5,4,13) 109.471 -DE/DX = 0.0 ! ! A18 A(12,4,13) 106.6117 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.2416 -DE/DX = 0.0 ! ! A20 A(4,5,14) 115.7345 -DE/DX = 0.0 ! ! A21 A(6,5,14) 119.0193 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.6164 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.8681 -DE/DX = 0.0 ! ! A24 A(15,6,16) 116.515 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.6139 -DE/DX = 0.0 ! ! D2 D(7,1,2,9) 0.4321 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -0.6474 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -179.8292 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -119.1947 -DE/DX = 0.0 ! ! D6 D(1,2,3,10) 3.1844 -DE/DX = 0.0 ! ! D7 D(1,2,3,11) 120.0555 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 60.0111 -DE/DX = 0.0 ! ! D9 D(9,2,3,10) -177.6098 -DE/DX = 0.0 ! ! D10 D(9,2,3,11) -60.7387 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -176.5476 -DE/DX = 0.0 ! ! D12 D(2,3,4,12) 60.6899 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -55.2112 -DE/DX = 0.0 ! ! D14 D(10,3,4,5) 60.6899 -DE/DX = 0.0 ! ! D15 D(10,3,4,12) -62.0726 -DE/DX = 0.0 ! ! D16 D(10,3,4,13) -177.9737 -DE/DX = 0.0 ! ! D17 D(11,3,4,5) -55.2112 -DE/DX = 0.0 ! ! D18 D(11,3,4,12) -177.9737 -DE/DX = 0.0 ! ! D19 D(11,3,4,13) 66.1251 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) -119.1947 -DE/DX = 0.0 ! ! D21 D(3,4,5,14) 60.0111 -DE/DX = 0.0 ! ! D22 D(12,4,5,6) 3.1844 -DE/DX = 0.0 ! ! D23 D(12,4,5,14) -177.6098 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 120.0555 -DE/DX = 0.0 ! ! D25 D(13,4,5,14) -60.7387 -DE/DX = 0.0 ! ! D26 D(4,5,6,15) -0.6474 -DE/DX = 0.0 ! ! D27 D(4,5,6,16) 179.6139 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -179.8292 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 0.4321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022665 2.875835 -0.599603 2 6 0 -0.113080 1.934905 0.335478 3 6 0 0.521445 0.571811 0.293668 4 6 0 -0.521445 -0.571811 0.293668 5 6 0 0.113080 -1.934905 0.335478 6 6 0 -0.022665 -2.875835 -0.599603 7 1 0 -0.467036 3.842506 -0.516259 8 1 0 0.634522 2.715863 -1.485428 9 1 0 -0.739784 2.139671 1.205965 10 1 0 1.160961 0.481364 -0.592923 11 1 0 1.177183 0.445238 1.169007 12 1 0 -1.160961 -0.481364 -0.592923 13 1 0 -1.177183 -0.445238 1.169007 14 1 0 0.739784 -2.139671 1.205965 15 1 0 -0.634522 -2.715863 -1.485428 16 1 0 0.467036 -3.842506 -0.516259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333474 0.000000 3 C 2.520961 1.504127 0.000000 4 C 3.602812 2.540106 1.547738 0.000000 5 C 4.901610 3.876414 2.540106 1.504127 0.000000 6 C 5.751850 4.901610 3.602812 2.520961 1.333474 7 H 1.086832 2.118886 3.511484 4.488333 5.868600 8 H 1.088415 2.117665 2.788356 3.912831 5.021678 9 H 2.093643 1.091986 2.209337 2.869162 4.252916 10 H 2.651274 2.144270 1.096907 2.173870 2.792551 11 H 3.220047 2.139780 1.101014 2.164704 2.737183 12 H 3.559747 2.792551 2.173870 1.096907 2.144270 13 H 3.949322 2.737183 2.164704 1.101014 2.139780 14 H 5.378628 4.252916 2.869162 2.209337 1.091986 15 H 5.699445 5.021678 3.912831 2.788356 2.117665 16 H 6.733537 5.868600 4.488333 3.511484 2.118886 6 7 8 9 10 6 C 0.000000 7 H 6.733537 0.000000 8 H 5.699445 1.849876 0.000000 9 H 5.378628 2.437230 3.076412 0.000000 10 H 3.559747 3.735442 2.463065 3.098195 0.000000 11 H 3.949322 4.133401 3.535003 2.558756 1.762376 12 H 2.651274 4.379869 3.773935 3.206745 2.513596 13 H 3.220047 4.661456 4.507867 2.621915 3.070815 14 H 2.093643 6.341049 5.552557 4.527901 3.206745 15 H 1.088415 6.631707 5.578004 5.552557 3.773935 16 H 1.086832 7.741569 6.631707 6.341049 4.379869 11 12 13 14 15 11 H 0.000000 12 H 3.070815 0.000000 13 H 2.517139 1.762376 0.000000 14 H 2.621915 3.098195 2.558756 0.000000 15 H 4.507867 2.463065 3.535003 3.076412 0.000000 16 H 4.661456 3.735442 4.133401 2.437230 1.849876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440032 2.842062 0.597761 2 6 0 0.422720 1.891548 -0.337321 3 6 0 -0.422720 0.648214 -0.295511 4 6 0 0.422720 -0.648214 -0.295511 5 6 0 -0.422720 -1.891548 -0.337321 6 6 0 -0.440032 -2.842062 0.597761 7 1 0 1.078791 3.717416 0.514416 8 1 0 -0.189586 2.782551 1.483586 9 1 0 1.074193 1.992883 -1.207807 10 1 0 -1.068457 0.661770 0.591081 11 1 0 -1.090277 0.628723 -1.170850 12 1 0 1.068457 -0.661770 0.591081 13 1 0 1.090277 -0.628723 -1.170850 14 1 0 -1.074193 -1.992883 -1.207807 15 1 0 0.189586 -2.782551 1.483586 16 1 0 -1.078791 -3.717416 0.514416 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8037380 1.3822442 1.3451420 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18741 -10.18724 -10.18690 -10.18688 -10.17588 Alpha occ. eigenvalues -- -10.17588 -0.80861 -0.76778 -0.70919 -0.63014 Alpha occ. eigenvalues -- -0.55410 -0.54936 -0.47638 -0.45425 -0.42852 Alpha occ. eigenvalues -- -0.42754 -0.38947 -0.36530 -0.35971 -0.33983 Alpha occ. eigenvalues -- -0.32886 -0.25965 -0.24550 Alpha virt. eigenvalues -- 0.01933 0.02839 0.10689 0.12475 0.12892 Alpha virt. eigenvalues -- 0.12983 0.15196 0.17363 0.18034 0.18179 Alpha virt. eigenvalues -- 0.19960 0.20476 0.24530 0.29823 0.30926 Alpha virt. eigenvalues -- 0.37478 0.37840 0.50006 0.50152 0.52785 Alpha virt. eigenvalues -- 0.53750 0.54771 0.58103 0.60541 0.61218 Alpha virt. eigenvalues -- 0.65027 0.67131 0.67552 0.68904 0.70419 Alpha virt. eigenvalues -- 0.71492 0.74653 0.82794 0.84892 0.85624 Alpha virt. eigenvalues -- 0.86674 0.88863 0.90234 0.90981 0.93431 Alpha virt. eigenvalues -- 0.94673 0.94798 0.96724 0.98182 1.12229 Alpha virt. eigenvalues -- 1.13536 1.21583 1.23943 1.27473 1.35271 Alpha virt. eigenvalues -- 1.44360 1.48253 1.52645 1.52881 1.62172 Alpha virt. eigenvalues -- 1.68752 1.70496 1.80197 1.85685 1.86617 Alpha virt. eigenvalues -- 1.92442 1.92980 1.98325 1.99649 2.05649 Alpha virt. eigenvalues -- 2.05681 2.14767 2.18880 2.24133 2.25383 Alpha virt. eigenvalues -- 2.34358 2.35158 2.43026 2.45002 2.53009 Alpha virt. eigenvalues -- 2.60305 2.61656 2.74829 2.81636 2.86259 Alpha virt. eigenvalues -- 2.93104 4.10224 4.13136 4.18585 4.32560 Alpha virt. eigenvalues -- 4.39040 4.51439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.004146 0.687049 -0.032842 -0.001322 -0.000014 0.000002 2 C 0.687049 4.772219 0.385979 -0.040648 0.004139 -0.000014 3 C -0.032842 0.385979 5.057367 0.350903 -0.040648 -0.001322 4 C -0.001322 -0.040648 0.350903 5.057367 0.385979 -0.032842 5 C -0.000014 0.004139 -0.040648 0.385979 4.772219 0.687049 6 C 0.000002 -0.000014 -0.001322 -0.032842 0.687049 5.004146 7 H 0.365697 -0.024989 0.004939 -0.000103 0.000002 0.000000 8 H 0.368826 -0.035141 -0.012194 0.000173 -0.000008 -0.000001 9 H -0.047008 0.366162 -0.057110 -0.002088 -0.000020 -0.000001 10 H -0.006359 -0.037111 0.366380 -0.036616 0.000821 0.001436 11 H 0.000647 -0.033930 0.365670 -0.046363 -0.002587 0.000133 12 H 0.001436 0.000821 -0.036616 0.366380 -0.037111 -0.006359 13 H 0.000133 -0.002587 -0.046363 0.365670 -0.033930 0.000647 14 H -0.000001 -0.000020 -0.002088 -0.057110 0.366162 -0.047008 15 H -0.000001 -0.000008 0.000173 -0.012194 -0.035141 0.368826 16 H 0.000000 0.000002 -0.000103 0.004939 -0.024989 0.365697 7 8 9 10 11 12 1 C 0.365697 0.368826 -0.047008 -0.006359 0.000647 0.001436 2 C -0.024989 -0.035141 0.366162 -0.037111 -0.033930 0.000821 3 C 0.004939 -0.012194 -0.057110 0.366380 0.365670 -0.036616 4 C -0.000103 0.000173 -0.002088 -0.036616 -0.046363 0.366380 5 C 0.000002 -0.000008 -0.000020 0.000821 -0.002587 -0.037111 6 C 0.000000 -0.000001 -0.000001 0.001436 0.000133 -0.006359 7 H 0.568604 -0.043702 -0.008271 0.000060 -0.000214 -0.000044 8 H -0.043702 0.573558 0.006127 0.006864 0.000166 0.000069 9 H -0.008271 0.006127 0.611335 0.005275 -0.001787 -0.000162 10 H 0.000060 0.006864 0.005275 0.587654 -0.035355 -0.004920 11 H -0.000214 0.000166 -0.001787 -0.035355 0.605617 0.005781 12 H -0.000044 0.000069 -0.000162 -0.004920 0.005781 0.587654 13 H 0.000006 0.000020 0.004504 0.005781 -0.004216 -0.035355 14 H 0.000000 0.000000 0.000004 -0.000162 0.004504 0.005275 15 H 0.000000 0.000000 0.000000 0.000069 0.000020 0.006864 16 H 0.000000 0.000000 0.000000 -0.000044 0.000006 0.000060 13 14 15 16 1 C 0.000133 -0.000001 -0.000001 0.000000 2 C -0.002587 -0.000020 -0.000008 0.000002 3 C -0.046363 -0.002088 0.000173 -0.000103 4 C 0.365670 -0.057110 -0.012194 0.004939 5 C -0.033930 0.366162 -0.035141 -0.024989 6 C 0.000647 -0.047008 0.368826 0.365697 7 H 0.000006 0.000000 0.000000 0.000000 8 H 0.000020 0.000000 0.000000 0.000000 9 H 0.004504 0.000004 0.000000 0.000000 10 H 0.005781 -0.000162 0.000069 -0.000044 11 H -0.004216 0.004504 0.000020 0.000006 12 H -0.035355 0.005275 0.006864 0.000060 13 H 0.605617 -0.001787 0.000166 -0.000214 14 H -0.001787 0.611335 0.006127 -0.008271 15 H 0.000166 0.006127 0.573558 -0.043702 16 H -0.000214 -0.008271 -0.043702 0.568604 Mulliken charges: 1 1 C -0.340388 2 C -0.041922 3 C -0.302124 4 C -0.302124 5 C -0.041922 6 C -0.340388 7 H 0.138016 8 H 0.135243 9 H 0.123040 10 H 0.146225 11 H 0.141910 12 H 0.146225 13 H 0.141910 14 H 0.123040 15 H 0.135243 16 H 0.138016 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067128 2 C 0.081118 3 C -0.013989 4 C -0.013989 5 C 0.081118 6 C -0.067128 Electronic spatial extent (au): = 912.2531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2603 Tot= 0.2603 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7574 YY= -39.0059 ZZ= -36.7821 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5756 YY= -0.8241 ZZ= 1.3997 XY= 1.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.5195 XYY= 0.0000 XXY= 0.0000 XXZ= -1.9966 XZZ= 0.0000 YZZ= 0.0000 YYZ= 5.0002 XYZ= -3.7037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -119.3511 YYYY= -1005.4639 ZZZZ= -121.0395 XXXY= -74.2415 XXXZ= 0.0000 YYYX= -34.2694 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.5186 XXZZ= -38.6234 YYZZ= -186.0282 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.8363 N-N= 2.116574160119D+02 E-N=-9.652859845290D+02 KE= 2.322229638816D+02 Symmetry A KE= 1.174776316326D+02 Symmetry B KE= 1.147453322490D+02 1\1\GINC-DYN1210-120\FOpt\RB3LYP\6-31G(d)\C6H10\LX1311\26-Nov-2013\0\\ # opt b3lyp/6-31g(d) geom=connectivity\\anti 1 opt 6-31g(d)\\0,1\C,0.0 226647472,2.8758354744,-0.5996034401\C,-0.1130799482,1.9349054965,0.33 54781557\C,0.5214450809,0.5718110488,0.2936681799\C,-0.5214450809,-0.5 718110489,0.2936681796\C,0.1130799482,-1.9349054966,0.3354781547\C,-0. 0226647472,-2.8758354741,-0.5996034415\H,-0.4670364902,3.8425055143,-0 .5162590831\H,0.6345218749,2.715863216,-1.4854284898\H,-0.7397837086,2 .1396711747,1.2059646241\H,1.1609606438,0.4813639811,-0.5929233451\H,1 .1771831971,0.4452379891,1.1690072584\H,-1.1609606438,-0.4813639808,-0 .5929233453\H,-1.1771831971,-0.4452379897,1.1690072582\H,0.7397837086, -2.1396711753,1.2059646231\H,-0.6345218749,-2.7158632152,-1.4854284912 \H,0.4670364902,-3.842505514,-0.516259085\\Version=EM64M-G09RevD.01\St ate=1-A\HF=-234.6118004\RMSD=2.901e-09\RMSF=9.921e-06\Dipole=0.,0.,0.1 024176\Quadrupole=-0.7748028,-0.2658295,1.0406323,-1.0513793,0.,0.\PG= C02 [X(C6H10)]\\@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 2 minutes 44.1 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 14:08:32 2013.