Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90092/Gau-31455.inp" -scrdir="/home/scan-user-1/run/90092/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 12-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6678024.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- OPT_3-21G_antihexadiene ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.42159 1.98642 -0.4052 C -2.2189 1.89403 0.21251 H -3.96006 2.91096 -0.39226 H -3.83271 1.13481 -0.90586 H -1.80779 2.74564 0.71317 C -1.44391 0.56338 0.19389 C 0.06846 0.8494 0.24422 H -1.67599 0.02798 -0.70298 H -1.72416 -0.0245 1.04286 H 0.34871 1.43729 -0.60475 H 0.30054 1.3848 1.1411 C 0.84345 -0.48125 0.2256 C 2.07849 -0.53838 -0.32934 H 0.40679 -1.36069 0.65082 H 2.61696 -1.46293 -0.34228 H 2.51516 0.34106 -0.75456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9999 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0001 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 60.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) -180.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) 180.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) -60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) -60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) 150.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) -30.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(7,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421591 1.986417 -0.405202 2 6 0 -2.218902 1.894032 0.212514 3 1 0 -3.960059 2.910963 -0.392264 4 1 0 -3.832706 1.134815 -0.905859 5 1 0 -1.807786 2.745635 0.713169 6 6 0 -1.443910 0.563378 0.193893 7 6 0 0.068457 0.849404 0.244223 8 1 0 -1.675990 0.027983 -0.702985 9 1 0 -1.724163 -0.024505 1.042865 10 1 0 0.348710 1.437287 -0.604748 11 1 0 0.300537 1.384800 1.141101 12 6 0 0.843449 -0.481250 0.225602 13 6 0 2.078495 -0.538380 -0.329344 14 1 0 0.406785 -1.360689 0.650823 15 1 0 2.616963 -1.462926 -0.342281 16 1 0 2.515160 0.341059 -0.754562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 2.509019 1.540000 3.490808 2.691159 2.272510 7 C 3.727598 2.514809 4.569911 4.077159 2.708485 8 H 2.640315 2.148263 3.691218 2.432624 3.067328 9 H 3.003658 2.148263 3.959267 3.096368 2.790944 10 H 3.815302 2.732978 4.558768 4.203141 2.845902 11 H 4.075197 2.732978 4.778395 4.619116 2.545589 12 C 4.967682 3.875582 5.912914 5.075263 4.204707 13 C 6.052379 4.967682 6.954571 6.170433 5.193724 14 H 5.193724 4.204707 6.197126 5.159853 4.665845 15 H 6.954571 5.912915 7.898773 6.975966 6.197126 16 H 6.170435 5.075264 6.975968 6.399089 5.159853 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 3.024610 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 3.727598 2.509019 3.815302 4.075197 2.640315 14 H 2.708485 2.272510 2.845902 2.545589 3.067328 15 H 4.569911 3.490808 4.558768 4.778395 3.691218 16 H 4.077159 2.691159 4.203143 4.619117 2.432625 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.003658 1.355200 0.000000 14 H 2.790944 1.070000 2.105120 0.000000 15 H 3.959267 2.105120 1.070000 2.425200 0.000000 16 H 3.096367 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023687 -0.123051 -0.382708 2 6 0 -1.903335 0.363799 0.204111 3 1 0 -3.922865 0.456931 -0.382708 4 1 0 -3.009084 -1.087425 -0.846032 5 1 0 -1.917937 1.328173 0.667434 6 6 0 -0.609191 -0.470942 0.204111 7 6 0 0.609191 0.470942 0.204111 8 1 0 -0.582871 -1.088146 -0.669540 9 1 0 -0.582871 -1.088145 1.077763 10 1 0 0.582871 1.088145 -0.669541 11 1 0 0.582871 1.088146 1.077762 12 6 0 1.903335 -0.363798 0.204111 13 6 0 3.023687 0.123051 -0.382708 14 1 0 1.917937 -1.328173 0.667435 15 1 0 3.922865 -0.456931 -0.382708 16 1 0 3.009085 1.087426 -0.846029 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999509 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228521641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722189. 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(RHF) = -231.680423480 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213507 0.540279 0.393695 0.400240 -0.038747 -0.085221 2 C 0.540279 5.279350 -0.051098 -0.054058 0.398170 0.277474 3 H 0.393695 -0.051098 0.465166 -0.018942 -0.001298 0.002660 4 H 0.400240 -0.054058 -0.018942 0.462601 0.001977 -0.001515 5 H -0.038747 0.398170 -0.001298 0.001977 0.446715 -0.032732 6 C -0.085221 0.277474 0.002660 -0.001515 -0.032732 5.451894 7 C 0.002988 -0.079922 -0.000073 0.000022 -0.002079 0.235495 8 H -0.000123 -0.044267 0.000062 0.001594 0.001708 0.390349 9 H -0.001315 -0.046700 -0.000060 0.000265 0.001077 0.385055 10 H 0.000156 0.000213 -0.000003 0.000007 0.000480 -0.043420 11 H 0.000064 -0.000954 0.000001 0.000001 0.001798 -0.047788 12 C -0.000070 0.004623 0.000000 0.000000 0.000011 -0.079922 13 C 0.000000 -0.000070 0.000000 0.000000 -0.000001 0.002988 14 H -0.000001 0.000011 0.000000 0.000000 0.000002 -0.002079 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000022 7 8 9 10 11 12 1 C 0.002988 -0.000123 -0.001315 0.000156 0.000064 -0.000070 2 C -0.079922 -0.044267 -0.046700 0.000213 -0.000954 0.004623 3 H -0.000073 0.000062 -0.000060 -0.000003 0.000001 0.000000 4 H 0.000022 0.001594 0.000265 0.000007 0.000001 0.000000 5 H -0.002079 0.001708 0.001077 0.000480 0.001798 0.000011 6 C 0.235495 0.390349 0.385055 -0.043420 -0.047788 -0.079922 7 C 5.451894 -0.043420 -0.047788 0.390349 0.385055 0.277474 8 H -0.043420 0.482023 -0.022764 -0.001327 0.003161 0.000213 9 H -0.047788 -0.022764 0.500974 0.003161 -0.001736 -0.000954 10 H 0.390349 -0.001327 0.003161 0.482023 -0.022764 -0.044267 11 H 0.385055 0.003161 -0.001736 -0.022764 0.500974 -0.046700 12 C 0.277474 0.000213 -0.000954 -0.044267 -0.046700 5.279350 13 C -0.085221 0.000156 0.000064 -0.000123 -0.001315 0.540279 14 H -0.032732 0.000480 0.001798 0.001708 0.001077 0.398170 15 H 0.002660 -0.000003 0.000001 0.000062 -0.000060 -0.051098 16 H -0.001515 0.000007 0.000001 0.001594 0.000265 -0.054058 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 C -0.000070 0.000011 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H -0.000001 0.000002 0.000000 0.000000 6 C 0.002988 -0.002079 -0.000073 0.000022 7 C -0.085221 -0.032732 0.002660 -0.001515 8 H 0.000156 0.000480 -0.000003 0.000007 9 H 0.000064 0.001798 0.000001 0.000001 10 H -0.000123 0.001708 0.000062 0.001594 11 H -0.001315 0.001077 -0.000060 0.000265 12 C 0.540279 0.398170 -0.051098 -0.054058 13 C 5.213507 -0.038747 0.393695 0.400240 14 H -0.038747 0.446715 -0.001298 0.001977 15 H 0.393695 -0.001298 0.465166 -0.018942 16 H 0.400240 0.001977 -0.018942 0.462601 Mulliken charges: 1 1 C -0.425453 2 C -0.223050 3 H 0.209889 4 H 0.207809 5 H 0.222919 6 C -0.453186 7 C -0.453186 8 H 0.232151 9 H 0.228921 10 H 0.232151 11 H 0.228921 12 C -0.223050 13 C -0.425453 14 H 0.222919 15 H 0.209889 16 H 0.207809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007755 2 C -0.000132 6 C 0.007886 7 C 0.007886 12 C -0.000132 13 C -0.007755 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= -0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= -6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4796 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= -23.1747 XXXZ= 0.0001 YYYX= -0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 3.3463 N-N= 2.110228521641D+02 E-N=-9.601092192663D+02 KE= 2.311245366769D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.047471699 0.004595169 0.026248364 2 6 -0.049025189 -0.019494932 -0.030575973 3 1 -0.005215466 -0.000515232 -0.002535582 4 1 -0.004388408 0.001048295 -0.002671412 5 1 0.003838675 -0.000120461 0.003272248 6 6 0.004588008 0.036697559 0.004212153 7 6 -0.004752283 -0.036876555 0.001742542 8 1 -0.003602350 -0.005515207 -0.006381058 9 1 -0.002646426 -0.006926449 0.008477178 10 1 0.003939294 0.005882316 -0.005830301 11 1 0.002163881 0.006400714 0.009010589 12 6 0.050602908 0.021213936 -0.026603142 13 6 -0.048837893 -0.006083797 0.023270204 14 1 -0.004013367 -0.000069851 0.003057006 15 1 0.005346364 0.000657855 -0.002208916 16 1 0.004530555 -0.000893361 -0.002483900 ------------------------------------------------------------------- Cartesian Forces: Max 0.050602908 RMS 0.018669683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042847561 RMS 0.009129282 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52241047D-02 EMin= 2.36824067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859802 RMS(Int)= 0.00198804 Iteration 2 RMS(Cart)= 0.00257177 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R4 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A2 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A3 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A4 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A5 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A6 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A7 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A8 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A9 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A10 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A11 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A12 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A13 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A14 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A18 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D2 -3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D3 3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 D4 0.00000 -0.00054 0.00000 -0.01344 -0.01347 -0.01348 D5 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D6 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D7 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D8 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D9 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D10 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D11 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D12 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D13 3.14159 0.00047 0.00000 0.00706 0.00700 -3.13459 D14 1.04720 0.00226 0.00000 0.02998 0.03004 1.07724 D15 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D16 -1.04720 0.00136 0.00000 0.01852 0.01852 -1.02867 D17 3.14159 -0.00018 0.00000 -0.00057 -0.00055 3.14105 D18 -1.04720 -0.00262 0.00000 -0.03112 -0.03114 -1.07833 D19 1.04720 -0.00108 0.00000 -0.01203 -0.01207 1.03513 D20 2.61799 -0.00065 0.00000 -0.04340 -0.04351 2.57448 D21 -0.52360 -0.00076 0.00000 -0.04737 -0.04744 -0.57104 D22 0.52360 -0.00247 0.00000 -0.06065 -0.06055 0.46305 D23 -2.61799 -0.00257 0.00000 -0.06461 -0.06448 -2.68247 D24 -1.57080 0.00090 0.00000 -0.02532 -0.02536 -1.59616 D25 1.57080 0.00079 0.00000 -0.02928 -0.02929 1.54151 D26 3.14159 -0.00038 0.00000 -0.00979 -0.00982 3.13177 D27 0.00000 -0.00054 0.00000 -0.01345 -0.01348 -0.01348 D28 0.00000 -0.00027 0.00000 -0.00583 -0.00580 -0.00580 D29 -3.14159 -0.00043 0.00000 -0.00948 -0.00945 3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.135729 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421554 2.002807 -0.409436 2 6 0 -2.268920 1.862040 0.206219 3 1 0 -3.967387 2.925569 -0.367443 4 1 0 -3.846483 1.196185 -0.974986 5 1 0 -1.861764 2.688341 0.758370 6 6 0 -1.452310 0.574979 0.194990 7 6 0 0.076803 0.837745 0.245083 8 1 0 -1.688321 0.024688 -0.706400 9 1 0 -1.733941 -0.030328 1.050691 10 1 0 0.361206 1.440761 -0.607274 11 1 0 0.309859 1.390126 1.149791 12 6 0 0.893684 -0.449020 0.224005 13 6 0 2.078719 -0.554486 -0.334549 14 1 0 0.458096 -1.306301 0.702287 15 1 0 2.622937 -1.479008 -0.318015 16 1 0 2.532825 0.283925 -0.826387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314311 0.000000 3 H 1.072934 2.084460 0.000000 4 H 1.072870 2.080220 1.836980 0.000000 5 H 2.065592 1.073974 2.399454 3.028227 0.000000 6 C 2.506381 1.524304 3.488154 2.736203 2.225163 7 C 3.744899 2.559903 4.592349 4.124224 2.728775 8 H 2.646741 2.132095 3.704611 2.470264 3.044779 9 H 3.018881 2.140184 3.966952 3.173410 2.737326 10 H 3.829401 2.785105 4.582455 4.230801 2.891892 11 H 4.090233 2.786239 4.791077 4.671988 2.560180 12 C 5.003397 3.917062 5.947073 5.158824 4.209641 13 C 6.066165 5.003397 6.976193 6.211524 5.218985 14 H 5.218985 4.209641 6.215943 5.254054 4.619747 15 H 6.976192 5.947073 7.926860 7.031476 6.215943 16 H 6.211524 5.158824 7.031477 6.445919 5.254054 6 7 8 9 10 6 C 0.000000 7 C 1.552335 0.000000 8 H 1.082139 2.163804 0.000000 9 H 1.085328 2.163643 1.758544 0.000000 10 H 2.163804 1.082139 2.493121 3.050015 0.000000 11 H 2.163643 1.085328 3.050015 2.490910 1.758544 12 C 2.559903 1.524304 2.785105 2.786239 2.132095 13 C 3.744899 2.506381 3.829401 4.090233 2.646741 14 H 2.728775 2.225163 2.891892 2.560180 3.044779 15 H 4.592349 3.488154 4.582455 4.791077 3.704611 16 H 4.124224 2.736203 4.230801 4.671988 2.470264 11 12 13 14 15 11 H 0.000000 12 C 2.140185 0.000000 13 C 3.018881 1.314311 0.000000 14 H 2.737326 1.073974 2.065592 0.000000 15 H 3.966953 2.084460 1.072934 2.399454 0.000000 16 H 3.173411 2.080220 1.072870 3.028227 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.031428 -0.100163 -0.385759 2 6 0 -1.932579 0.317780 0.201834 3 1 0 -3.934433 0.478552 -0.356471 4 1 0 -3.052853 -1.033227 -0.914893 5 1 0 -1.936043 1.259862 0.717479 6 6 0 -0.623218 -0.462639 0.206763 7 6 0 0.623218 0.462639 0.206762 8 1 0 -0.595454 -1.095147 -0.670841 9 1 0 -0.591910 -1.095810 1.087700 10 1 0 0.595454 1.095147 -0.670841 11 1 0 0.591909 1.095811 1.087699 12 6 0 1.932579 -0.317780 0.201834 13 6 0 3.031428 0.100163 -0.385759 14 1 0 1.936043 -1.259862 0.717479 15 1 0 3.934433 -0.478553 -0.356472 16 1 0 3.052853 1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799304 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483126493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000223 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722129. 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(RHF) = -231.688587660 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001479999 0.000866092 -0.000156484 2 6 0.004507441 -0.004749081 -0.000261026 3 1 -0.001725995 -0.000951540 -0.000942648 4 1 -0.002774978 0.000802573 -0.001535668 5 1 0.001486837 0.000151340 0.002596844 6 6 0.001649241 0.006908069 -0.000501123 7 6 -0.001607674 -0.006862792 -0.001004981 8 1 -0.000391601 -0.003140756 0.000359395 9 1 0.000370523 -0.001191791 0.000528443 10 1 0.000366005 0.003112874 0.000568307 11 1 -0.000401043 0.001158524 0.000577807 12 6 -0.004494085 0.004763652 -0.000223412 13 6 -0.001467737 -0.000852708 -0.000289589 14 1 -0.001627396 -0.000304488 0.002497215 15 1 0.001773755 0.001003564 -0.000787254 16 1 0.002856707 -0.000713532 -0.001425826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006908069 RMS 0.002354372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004871726 RMS 0.001852889 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020263D-03 EMin= 2.34630955D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253939 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997612 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R2 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R3 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R4 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R5 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R6 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R7 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R8 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R9 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R10 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A2 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A3 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A4 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A5 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A6 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A7 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A8 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A9 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A10 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A11 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A12 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A13 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A14 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A18 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 -0.00580 -0.00019 -0.00032 -0.00301 -0.00328 -0.00907 D2 3.13177 -0.00043 -0.00055 -0.01881 -0.01942 3.11235 D3 3.13214 -0.00005 -0.00053 0.00230 0.00184 3.13398 D4 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D5 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D6 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D7 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D8 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D9 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D10 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D11 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D12 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D13 -3.13459 -0.00093 0.00039 -0.02756 -0.02715 3.12144 D14 1.07724 0.00127 0.00168 0.01608 0.01775 1.09499 D15 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D16 -1.02867 0.00017 0.00103 -0.00574 -0.00470 -1.03338 D17 3.14105 0.00040 -0.00003 -0.00032 -0.00036 3.14069 D18 -1.07833 -0.00046 -0.00174 -0.01672 -0.01847 -1.09680 D19 1.03513 -0.00070 -0.00067 -0.02214 -0.02281 1.01232 D20 2.57448 -0.00054 -0.00243 -0.14343 -0.14591 2.42857 D21 -0.57104 -0.00076 -0.00265 -0.15880 -0.16141 -0.73244 D22 0.46305 -0.00058 -0.00338 -0.15420 -0.15760 0.30544 D23 -2.68247 -0.00080 -0.00360 -0.16956 -0.17310 -2.85557 D24 -1.59616 -0.00095 -0.00141 -0.15221 -0.15368 -1.74984 D25 1.54151 -0.00117 -0.00163 -0.16758 -0.16918 1.37233 D26 3.13177 -0.00043 -0.00055 -0.01882 -0.01943 3.11234 D27 -0.01348 -0.00028 -0.00075 -0.01349 -0.01431 -0.02778 D28 -0.00580 -0.00019 -0.00032 -0.00302 -0.00328 -0.00907 D29 3.13214 -0.00005 -0.00053 0.00231 0.00184 3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.411555 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.358308 2.017938 -0.476833 2 6 0 -2.281472 1.815345 0.250139 3 1 0 -3.930747 2.922348 -0.398535 4 1 0 -3.714827 1.287784 -1.180703 5 1 0 -1.952513 2.574940 0.939542 6 6 0 -1.445527 0.553704 0.221136 7 6 0 0.068554 0.857423 0.272045 8 1 0 -1.666893 -0.012996 -0.677426 9 1 0 -1.706526 -0.067839 1.075159 10 1 0 0.338151 1.476673 -0.577315 11 1 0 0.281076 1.426146 1.174918 12 6 0 0.903720 -0.405067 0.271273 13 6 0 2.019307 -0.565439 -0.406115 14 1 0 0.538538 -1.204130 0.894663 15 1 0 2.588060 -1.473864 -0.350829 16 1 0 2.412854 0.205059 -1.044172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314955 0.000000 3 H 1.073207 2.089579 0.000000 4 H 1.075018 2.092878 1.824885 0.000000 5 H 2.071866 1.077254 2.413411 3.042690 0.000000 6 C 2.507962 1.513732 3.488665 2.766541 2.204210 7 C 3.694726 2.537856 4.550604 4.075495 2.734982 8 H 2.650626 2.140307 3.717399 2.477771 3.064895 9 H 3.080183 2.134854 4.007511 3.310574 2.657665 10 H 3.737228 2.767996 4.510590 4.101998 2.958748 11 H 4.040249 2.751971 4.738546 4.640618 2.522706 12 C 4.959385 3.882798 5.906979 5.128836 4.181518 13 C 5.966371 4.959385 6.896945 6.075748 5.239096 14 H 5.239096 4.181518 6.218897 5.348634 4.526446 15 H 6.896945 5.906979 7.862811 6.931218 6.218897 16 H 6.075748 5.128836 6.931217 6.224099 5.348634 6 7 8 9 10 6 C 0.000000 7 C 1.545082 0.000000 8 H 1.085157 2.161227 0.000000 9 H 1.088022 2.156852 1.753891 0.000000 10 H 2.161227 1.085157 2.499868 3.049081 0.000000 11 H 2.156852 1.088022 3.049081 2.488474 1.753891 12 C 2.537856 1.513732 2.767996 2.751971 2.140307 13 C 3.694726 2.507962 3.737228 4.040249 2.650626 14 H 2.734983 2.204210 2.958748 2.522706 3.064895 15 H 4.550604 3.488665 4.510591 4.738547 3.717399 16 H 4.075495 2.766541 4.101998 4.640618 2.477771 11 12 13 14 15 11 H 0.000000 12 C 2.134854 0.000000 13 C 3.080183 1.314955 0.000000 14 H 2.657665 1.077254 2.071866 0.000000 15 H 4.007511 2.089579 1.073207 2.413411 0.000000 16 H 3.310574 2.092878 1.075018 3.042690 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.982212 -0.076210 -0.455878 2 6 0 -1.923601 0.262277 0.246886 3 1 0 -3.903110 0.470828 -0.389031 4 1 0 -2.974296 -0.915650 -1.127401 5 1 0 -1.969623 1.114793 0.903829 6 6 0 -0.604803 -0.480659 0.232758 7 6 0 0.604803 0.480659 0.232759 8 1 0 -0.553229 -1.120836 -0.641930 9 1 0 -0.544482 -1.118779 1.111938 10 1 0 0.553229 1.120836 -0.641930 11 1 0 0.544482 1.118778 1.111938 12 6 0 1.923601 -0.262278 0.246885 13 6 0 2.982212 0.076210 -0.455878 14 1 0 1.969623 -1.114793 0.903829 15 1 0 3.903110 -0.470827 -0.389031 16 1 0 2.974296 0.915651 -1.127400 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937521 1.3154422 1.3105110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.0453772089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002298 Ang= -0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722439. 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(RHF) = -231.690652114 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614153 0.000609318 -0.001603474 2 6 0.001441905 -0.001727716 0.001684418 3 1 0.000096866 0.000250664 -0.000341544 4 1 0.000049422 0.000144396 0.000297635 5 1 -0.000655816 -0.000428986 0.000624857 6 6 -0.001169239 0.000445741 -0.001766096 7 6 0.001265477 -0.000340867 -0.001722587 8 1 -0.000395795 -0.000328745 0.001012115 9 1 0.000329916 0.000390490 0.000047401 10 1 0.000338886 0.000266743 0.001050288 11 1 -0.000331372 -0.000392092 0.000005627 12 6 -0.001535356 0.001625889 0.001703121 13 6 0.000702613 -0.000512951 -0.001600823 14 1 0.000619674 0.000389611 0.000684650 15 1 -0.000077509 -0.000229564 -0.000360824 16 1 -0.000065520 -0.000161929 0.000285234 ------------------------------------------------------------------- Cartesian Forces: Max 0.001766096 RMS 0.000884209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448638 RMS 0.000506107 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35698998D-03 EMin= 1.28323443D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709834 RMS(Int)= 0.03593910 Iteration 2 RMS(Cart)= 0.06572685 RMS(Int)= 0.00202378 Iteration 3 RMS(Cart)= 0.00318542 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R2 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R3 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R4 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R5 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R6 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R7 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R8 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R9 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R10 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A2 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A3 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A4 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A5 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A6 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A7 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A8 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A9 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A10 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A11 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A12 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A13 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A14 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A18 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D2 3.11235 0.00051 -0.01610 0.04587 0.02976 -3.14108 D3 3.13398 -0.00005 0.00153 -0.01303 -0.01150 3.12248 D4 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D5 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14132 D6 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D7 -1.74984 -0.00080 -0.12740 -0.16293 -0.29034 -2.04018 D8 -0.73244 -0.00058 -0.13381 -0.12467 -0.25848 -0.99092 D9 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D10 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D11 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D12 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D13 3.12144 -0.00026 -0.02251 -0.00570 -0.02820 3.09325 D14 1.09499 0.00011 0.01471 -0.01403 0.00068 1.09567 D15 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D16 -1.03338 -0.00008 -0.00390 -0.00987 -0.01376 -1.04714 D17 3.14069 0.00007 -0.00030 -0.00886 -0.00916 3.13152 D18 -1.09680 0.00003 -0.01531 -0.00368 -0.01900 -1.11581 D19 1.01232 -0.00011 -0.01891 -0.00469 -0.02360 0.98872 D20 2.42857 -0.00088 -0.12096 -0.16630 -0.28726 2.14131 D21 -0.73244 -0.00058 -0.13381 -0.12467 -0.25847 -0.99092 D22 0.30544 -0.00091 -0.13066 -0.16492 -0.29559 0.00986 D23 -2.85557 -0.00060 -0.14351 -0.12330 -0.26680 -3.12238 D24 -1.74984 -0.00080 -0.12740 -0.16293 -0.29035 -2.04018 D25 1.37233 -0.00050 -0.14025 -0.12131 -0.26156 1.11077 D26 3.11234 0.00051 -0.01611 0.04588 0.02976 -3.14108 D27 -0.02778 0.00027 -0.01186 0.03031 0.01844 -0.00935 D28 -0.00907 0.00019 -0.00272 0.00253 -0.00018 -0.00925 D29 3.13398 -0.00005 0.00153 -0.01304 -0.01150 3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.605003 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.227286 2.045177 -0.582786 2 6 0 -2.328874 1.725440 0.324728 3 1 0 -3.835238 2.925978 -0.496850 4 1 0 -3.394673 1.448325 -1.461457 5 1 0 -2.183851 2.364394 1.181401 6 6 0 -1.438158 0.512294 0.279022 7 6 0 0.057939 0.895295 0.331819 8 1 0 -1.630197 -0.067146 -0.618510 9 1 0 -1.666530 -0.129430 1.128639 10 1 0 0.298176 1.527249 -0.517366 11 1 0 0.238092 1.484482 1.229715 12 6 0 0.946792 -0.319880 0.353623 13 6 0 1.894367 -0.586052 -0.520569 14 1 0 0.755849 -1.008866 1.161102 15 1 0 2.498119 -1.471429 -0.454297 16 1 0 2.108921 0.062191 -1.351269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316418 0.000000 3 H 1.073686 2.094138 0.000000 4 H 1.075320 2.098375 1.818797 0.000000 5 H 2.074370 1.078510 2.420534 3.047945 0.000000 6 C 2.508669 1.505718 3.489103 2.780895 2.191032 7 C 3.598810 2.527066 4.468466 3.929658 2.811701 8 H 2.648372 2.142711 3.719650 2.473982 3.075484 9 H 3.177082 2.127326 4.084242 3.490615 2.547463 10 H 3.563904 2.765826 4.363711 3.812436 3.122031 11 H 3.950744 2.732467 4.653058 4.521139 2.577282 12 C 4.888075 3.861885 5.841807 5.026866 4.206123 13 C 5.758347 4.888075 6.720364 5.744380 5.313538 14 H 5.313538 4.206122 6.269760 5.490213 4.474498 15 H 6.720363 5.841807 7.710409 6.653144 6.269760 16 H 5.744380 5.026866 6.653145 5.676536 5.490213 6 7 8 9 10 6 C 0.000000 7 C 1.545245 0.000000 8 H 1.085447 2.163151 0.000000 9 H 1.088951 2.158420 1.748637 0.000000 10 H 2.163151 1.085447 2.504186 3.051883 0.000000 11 H 2.158420 1.088951 3.051883 2.498502 1.748637 12 C 2.527066 1.505718 2.765826 2.732467 2.142711 13 C 3.598809 2.508669 3.563904 3.950744 2.648372 14 H 2.811701 2.191032 3.122031 2.577282 3.075484 15 H 4.468466 3.489103 4.363711 4.653058 3.719650 16 H 3.929658 2.780895 3.812436 4.521138 2.473982 11 12 13 14 15 11 H 0.000000 12 C 2.127326 0.000000 13 C 3.177082 1.316418 0.000000 14 H 2.547463 1.078510 2.074370 0.000000 15 H 4.084242 2.094138 1.073686 2.420534 0.000000 16 H 3.490615 2.098375 1.075320 3.047945 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.879057 0.572069 -0.025945 2 6 0 -1.925567 -0.319525 0.143979 3 1 0 -3.825883 0.495902 0.474574 4 1 0 -2.758927 1.427466 -0.666397 5 1 0 -2.085300 -1.152294 0.810436 6 6 0 -0.573476 -0.285742 -0.517756 7 6 0 0.573476 -0.285743 0.517756 8 1 0 -0.483463 0.588344 -1.154989 9 1 0 -0.468412 -1.160226 -1.158110 10 1 0 0.483463 0.588343 1.154990 11 1 0 0.468412 -1.160226 1.158110 12 6 0 1.925567 -0.319525 -0.143979 13 6 0 2.879057 0.572069 0.025945 14 1 0 2.085300 -1.152294 -0.810437 15 1 0 3.825883 0.495902 -0.474574 16 1 0 2.758927 1.427466 0.666397 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129478 1.3832623 1.3538269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9139739065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707098 -0.707098 0.003476 -0.003476 Ang= -90.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722637. 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(RHF) = -231.692267176 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250616 0.000613647 -0.001562849 2 6 -0.000587681 0.002379066 0.000617056 3 1 0.000549749 0.000159190 0.000886146 4 1 0.000574247 -0.001007542 0.001179190 5 1 -0.001259044 -0.000450380 -0.000481945 6 6 -0.002501407 -0.004434599 -0.000823486 7 6 0.002535668 0.004471905 -0.000416700 8 1 0.000203700 0.001209935 0.000302931 9 1 0.000788314 0.000683014 -0.000197204 10 1 -0.000218075 -0.001225605 0.000218075 11 1 -0.000775136 -0.000668617 -0.000280978 12 6 0.000556678 -0.002412834 0.000504506 13 6 -0.000163178 -0.000518362 -0.001608347 14 1 0.001282966 0.000476431 -0.000383915 15 1 -0.000597439 -0.000211163 0.000843382 16 1 -0.000639979 0.000935913 0.001204138 ------------------------------------------------------------------- Cartesian Forces: Max 0.004471905 RMS 0.001361093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131321 RMS 0.000775750 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04503035D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28165 -0.28165 Iteration 1 RMS(Cart)= 0.10733644 RMS(Int)= 0.00574838 Iteration 2 RMS(Cart)= 0.00786838 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R2 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R3 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R4 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R5 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R6 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R7 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R8 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R9 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R10 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A2 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A3 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A4 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A5 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A6 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A7 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A8 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A9 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A10 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A11 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A12 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A13 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A14 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A18 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D2 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D3 3.12248 0.00066 -0.00324 0.03698 0.03371 -3.12699 D4 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D5 2.14132 -0.00030 -0.08091 -0.05860 -0.13948 2.00184 D6 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D7 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D8 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D9 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D10 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D11 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D12 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D13 3.09325 0.00043 -0.00794 -0.00732 -0.01528 3.07797 D14 1.09567 -0.00060 0.00019 -0.03363 -0.03341 1.06225 D15 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D16 -1.04714 -0.00009 -0.00388 -0.02047 -0.02434 -1.07148 D17 3.13152 -0.00028 -0.00258 -0.02604 -0.02861 3.10291 D18 -1.11581 0.00003 -0.00535 -0.01844 -0.02380 -1.13961 D19 0.98872 0.00023 -0.00665 -0.01288 -0.01954 0.96918 D20 2.14131 -0.00030 -0.08091 -0.05859 -0.13948 2.00184 D21 -0.99092 -0.00038 -0.07280 -0.07731 -0.15012 -1.14104 D22 0.00986 0.00018 -0.08325 -0.04489 -0.12813 -0.11827 D23 -3.12238 0.00010 -0.07515 -0.06361 -0.13877 3.02204 D24 -2.04018 -0.00046 -0.08178 -0.05811 -0.13988 -2.18006 D25 1.11077 -0.00054 -0.07367 -0.07683 -0.15053 0.96024 D26 -3.14108 -0.00002 0.00838 -0.01438 -0.00597 3.13614 D27 -0.00935 0.00057 0.00519 0.01740 0.02261 0.01327 D28 -0.00925 0.00007 -0.00005 0.00521 0.00513 -0.00412 D29 3.12248 0.00066 -0.00324 0.03698 0.03372 -3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.339447 0.001800 NO RMS Displacement 0.106914 0.001200 NO Predicted change in Energy=-3.230895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.150681 2.068872 -0.620648 2 6 0 -2.352291 1.684413 0.351804 3 1 0 -3.788643 2.926998 -0.525331 4 1 0 -3.215045 1.533004 -1.550138 5 1 0 -2.327731 2.242398 1.273476 6 6 0 -1.434542 0.490062 0.296561 7 6 0 0.053325 0.916440 0.350435 8 1 0 -1.608031 -0.079721 -0.609358 9 1 0 -1.641416 -0.166369 1.139197 10 1 0 0.275518 1.539289 -0.508710 11 1 0 0.212372 1.520762 1.241070 12 6 0 0.968613 -0.280592 0.384361 13 6 0 1.820004 -0.607304 -0.563949 14 1 0 0.894237 -0.892854 1.268122 15 1 0 2.453167 -1.470659 -0.485312 16 1 0 1.934593 -0.016714 -1.454634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315636 0.000000 3 H 1.073527 2.092006 0.000000 4 H 1.074824 2.093956 1.822762 0.000000 5 H 2.072454 1.077696 2.416330 3.043577 0.000000 6 C 2.505803 1.507246 3.486539 2.769155 2.196094 7 C 3.540728 2.525227 4.423802 3.830740 2.877428 8 H 2.645061 2.142411 3.715170 2.463422 3.074942 9 H 3.220441 2.133243 4.117057 3.549183 2.508230 10 H 3.468692 2.768921 4.294579 3.642614 3.232252 11 H 3.882853 2.719388 4.594104 4.420202 2.640820 12 C 4.847536 3.858848 5.809273 4.953223 4.245219 13 C 5.645603 4.847536 6.629456 5.559245 5.357297 14 H 5.357297 4.245219 6.303737 5.541983 4.495654 15 H 6.629457 5.809274 7.635520 6.502651 6.303737 16 H 5.559245 4.953223 6.502651 5.378617 5.541982 6 7 8 9 10 6 C 0.000000 7 C 1.548692 0.000000 8 H 1.084177 2.161861 0.000000 9 H 1.087995 2.160270 1.751018 0.000000 10 H 2.161861 1.084177 2.485776 3.049508 0.000000 11 H 2.160270 1.087995 3.049508 2.508649 1.751018 12 C 2.525227 1.507246 2.768921 2.719388 2.142411 13 C 3.540728 2.505803 3.468693 3.882853 2.645061 14 H 2.877429 2.196094 3.232253 2.640821 3.074942 15 H 4.423802 3.486539 4.294581 4.594105 3.715170 16 H 3.830741 2.769155 3.642615 4.420202 2.463421 11 12 13 14 15 11 H 0.000000 12 C 2.133243 0.000000 13 C 3.220441 1.315636 0.000000 14 H 2.508230 1.077696 2.072454 0.000000 15 H 4.117056 2.092006 1.073527 2.416330 0.000000 16 H 3.549183 2.093956 1.074824 3.043577 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822791 0.614108 0.007903 2 6 0 -1.927620 -0.347072 0.083408 3 1 0 -3.789021 0.527060 0.467558 4 1 0 -2.636288 1.524953 -0.531380 5 1 0 -2.159730 -1.250539 0.623132 6 6 0 -0.555723 -0.302451 -0.539244 7 6 0 0.555722 -0.302450 0.539244 8 1 0 -0.449211 0.580816 -1.158870 9 1 0 -0.420034 -1.169808 -1.181905 10 1 0 0.449211 0.580817 1.158869 11 1 0 0.420034 -1.169806 1.181906 12 6 0 1.927620 -0.347072 -0.083408 13 6 0 2.822791 0.614109 -0.007904 14 1 0 2.159731 -1.250540 -0.623130 15 1 0 3.789022 0.527059 -0.467556 16 1 0 2.636288 1.524954 0.531379 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002213 1.4220081 1.3773744 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3721847273 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002533 0.000000 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722581. 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(RHF) = -231.692525851 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001298016 -0.000375341 -0.000583989 2 6 -0.001330073 -0.000082974 0.001749895 3 1 0.000647056 0.000404516 0.000030377 4 1 0.000630691 -0.000029641 0.000115758 5 1 0.000373791 0.000368190 -0.000694284 6 6 -0.001101789 -0.001657822 -0.000285309 7 6 0.001113006 0.001670095 -0.000124199 8 1 0.000157783 0.000526240 -0.000001262 9 1 0.000092718 0.000571419 -0.000389901 10 1 -0.000156605 -0.000524951 -0.000041545 11 1 -0.000070126 -0.000546856 -0.000428013 12 6 0.001231628 -0.000024319 0.001822434 13 6 0.001327719 0.000407674 -0.000487921 14 1 -0.000334421 -0.000325277 -0.000734710 15 1 -0.000647145 -0.000404592 -0.000029699 16 1 -0.000636216 0.000023639 0.000082366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001822434 RMS 0.000752515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001833918 RMS 0.000448555 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23011685D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280149 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R2 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R3 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R4 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R5 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R6 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R7 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R8 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R9 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R10 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A2 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A3 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A4 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A5 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A6 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A7 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A8 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A9 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A10 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A11 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A12 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A13 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A14 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A18 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A19 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D2 3.13614 0.00088 0.00211 0.02736 0.02946 -3.11759 D3 -3.12699 -0.00063 -0.00675 -0.01434 -0.02107 3.13512 D4 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D5 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D6 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D7 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D8 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 D9 3.02204 0.00042 0.01739 0.00460 0.02200 3.04403 D10 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D11 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D12 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D13 3.07797 0.00012 0.00195 0.00168 0.00363 3.08160 D14 1.06225 -0.00019 0.00634 -0.01150 -0.00517 1.05709 D15 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D16 -1.07148 -0.00004 0.00414 -0.00491 -0.00077 -1.07225 D17 3.10291 -0.00004 0.00510 -0.00714 -0.00204 3.10088 D18 -1.13961 0.00010 0.00387 -0.00278 0.00109 -1.13852 D19 0.96918 0.00011 0.00291 -0.00055 0.00236 0.97154 D20 2.00184 -0.00026 0.01684 -0.02758 -0.01075 1.99108 D21 -1.14104 0.00029 0.01981 -0.00250 0.01731 -1.12373 D22 -0.11827 -0.00013 0.01442 -0.02048 -0.00607 -0.12434 D23 3.02204 0.00042 0.01739 0.00460 0.02200 3.04404 D24 -2.18006 -0.00023 0.01682 -0.02732 -0.01051 -2.19057 D25 0.96024 0.00032 0.01978 -0.00223 0.01756 0.97780 D26 3.13614 0.00088 0.00211 0.02737 0.02946 -3.11759 D27 0.01327 -0.00005 -0.00366 0.01175 0.00807 0.02134 D28 -0.00412 0.00031 -0.00098 0.00127 0.00031 -0.00381 D29 -3.12699 -0.00063 -0.00675 -0.01434 -0.02108 3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.038123 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918437D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.147051 2.060944 -0.624389 2 6 0 -2.358073 1.678856 0.357283 3 1 0 -3.770011 2.931349 -0.544280 4 1 0 -3.201284 1.519945 -1.551406 5 1 0 -2.326635 2.250650 1.269610 6 6 0 -1.435048 0.486096 0.304712 7 6 0 0.053375 0.919909 0.358825 8 1 0 -1.604089 -0.081811 -0.602631 9 1 0 -1.638887 -0.170092 1.146979 10 1 0 0.271208 1.540978 -0.502098 11 1 0 0.209413 1.524016 1.248911 12 6 0 0.974077 -0.275382 0.390475 13 6 0 1.816572 -0.599160 -0.567400 14 1 0 0.893368 -0.900859 1.263713 15 1 0 2.435613 -1.473835 -0.505486 16 1 0 1.920900 -0.003580 -1.455872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316114 0.000000 3 H 1.073360 2.091679 0.000000 4 H 1.074700 2.092689 1.824778 0.000000 5 H 2.072753 1.077163 2.415964 3.042544 0.000000 6 C 2.504861 1.509111 3.485987 2.762899 2.199911 7 C 3.537145 2.528060 4.413589 3.821234 2.874865 8 H 2.640569 2.142399 3.711301 2.452922 3.076968 9 H 3.223325 2.135289 4.125650 3.546631 2.519530 10 H 3.459742 2.769597 4.273917 3.627629 3.223565 11 H 3.881159 2.722308 4.586059 4.413009 2.638175 12 C 4.844797 3.863078 5.802005 4.942442 4.248343 13 C 5.631781 4.844797 6.608702 5.535138 5.353708 14 H 5.353708 4.248343 6.300933 5.527329 4.505604 15 H 6.608702 5.802005 7.610317 6.467710 6.300934 16 H 5.535138 4.942442 6.467711 5.344813 5.527329 6 7 8 9 10 6 C 0.000000 7 C 1.551298 0.000000 8 H 1.083681 2.162181 0.000000 9 H 1.086989 2.161721 1.752181 0.000000 10 H 2.162181 1.083681 2.481993 3.048881 0.000000 11 H 2.161721 1.086989 3.048881 2.509303 1.752181 12 C 2.528060 1.509111 2.769597 2.722308 2.142399 13 C 3.537145 2.504861 3.459742 3.881159 2.640569 14 H 2.874865 2.199911 3.223565 2.638174 3.076968 15 H 4.413589 3.485987 4.273916 4.586059 3.711301 16 H 3.821234 2.762899 3.627629 4.413008 2.452922 11 12 13 14 15 11 H 0.000000 12 C 2.135289 0.000000 13 C 3.223325 1.316114 0.000000 14 H 2.519530 1.077163 2.072753 0.000000 15 H 4.125650 2.091679 1.073360 2.415964 0.000000 16 H 3.546631 2.092689 1.074700 3.042544 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815884 0.619986 0.006152 2 6 0 -1.929942 -0.350595 0.078521 3 1 0 -3.774208 0.548915 0.484343 4 1 0 -2.618706 1.528485 -0.533042 5 1 0 -2.161870 -1.244121 0.633589 6 6 0 -0.554924 -0.308450 -0.541932 7 6 0 0.554924 -0.308450 0.541932 8 1 0 -0.446193 0.576419 -1.158009 9 1 0 -0.417514 -1.175347 -1.183145 10 1 0 0.446193 0.576419 1.158009 11 1 0 0.417514 -1.175347 1.183145 12 6 0 1.929942 -0.350595 -0.078521 13 6 0 2.815884 0.619986 -0.006152 14 1 0 2.161870 -1.244120 -0.633590 15 1 0 3.774207 0.548915 -0.484343 16 1 0 2.618706 1.528485 0.533042 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517458 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3581623118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000131 0.000000 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722581. 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(RHF) = -231.692591466 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184906 0.000125483 -0.000176856 2 6 0.000609860 0.000371827 -0.000293201 3 1 -0.000202714 -0.000119137 0.000089533 4 1 -0.000078328 -0.000088095 0.000149655 5 1 -0.000138168 -0.000209783 0.000012305 6 6 -0.000800035 -0.000563680 0.000271377 7 6 0.000782968 0.000545061 0.000348414 8 1 -0.000053943 0.000099163 -0.000002655 9 1 0.000006693 0.000007903 -0.000074490 10 1 0.000054172 -0.000098914 -0.000005625 11 1 -0.000002574 -0.000003396 -0.000075086 12 6 -0.000592232 -0.000352596 -0.000348197 13 6 -0.000174697 -0.000114358 -0.000194006 14 1 0.000136962 0.000208460 0.000032491 15 1 0.000197294 0.000113225 0.000107567 16 1 0.000069836 0.000078838 0.000158773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800035 RMS 0.000280640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000558694 RMS 0.000130255 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2773D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20965426D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80236 0.21941 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599660 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022320 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R2 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R3 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R4 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R5 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R6 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R7 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R8 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R9 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R10 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A2 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A3 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A4 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A5 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A6 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A7 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A8 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A9 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A10 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A11 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A12 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A13 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A14 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A18 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D2 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D3 3.13512 0.00025 0.00584 -0.00013 0.00571 3.14083 D4 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D5 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D6 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D7 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D8 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D9 3.04403 -0.00007 0.01450 -0.00073 0.01377 3.05780 D10 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D11 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D12 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D13 3.08160 0.00012 0.00126 0.00734 0.00860 3.09020 D14 1.05709 -0.00010 0.00024 0.00509 0.00533 1.06241 D15 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D16 -1.07225 0.00001 0.00075 0.00621 0.00696 -1.06529 D17 3.10088 -0.00004 0.00053 0.00580 0.00633 3.10720 D18 -1.13852 0.00003 0.00082 0.00650 0.00733 -1.13119 D19 0.97154 0.00007 0.00104 0.00692 0.00796 0.97950 D20 1.99108 0.00013 0.02264 -0.00022 0.02242 2.01350 D21 -1.12373 -0.00009 0.01450 -0.00123 0.01327 -1.11045 D22 -0.12434 0.00015 0.02264 0.00027 0.02291 -0.10143 D23 3.04404 -0.00007 0.01450 -0.00074 0.01376 3.05780 D24 -2.19057 0.00013 0.02283 0.00050 0.02334 -2.16723 D25 0.97780 -0.00009 0.01470 -0.00050 0.01420 0.99200 D26 -3.11759 -0.00033 -0.00839 -0.00071 -0.00911 -3.12669 D27 0.02134 0.00003 -0.00262 -0.00116 -0.00378 0.01756 D28 -0.00381 -0.00010 0.00006 0.00032 0.00039 -0.00342 D29 3.13512 0.00025 0.00584 -0.00013 0.00572 3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.045079 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.155646 2.058110 -0.622933 2 6 0 -2.352439 1.689203 0.352351 3 1 0 -3.778793 2.928621 -0.545079 4 1 0 -3.225139 1.502550 -1.540134 5 1 0 -2.309137 2.271751 1.257151 6 6 0 -1.436846 0.490488 0.305441 7 6 0 0.055137 0.915478 0.359386 8 1 0 -1.609362 -0.078554 -0.600472 9 1 0 -1.646103 -0.161565 1.149402 10 1 0 0.276359 1.537588 -0.499851 11 1 0 0.216499 1.515346 1.251212 12 6 0 0.968739 -0.285405 0.384628 13 6 0 1.825069 -0.596432 -0.565306 14 1 0 0.876618 -0.921145 1.249064 15 1 0 2.444422 -1.471078 -0.505635 16 1 0 1.944069 0.013068 -1.442279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316212 0.000000 3 H 1.073389 2.091895 0.000000 4 H 1.074585 2.092354 1.824923 0.000000 5 H 2.072905 1.076987 2.416485 3.042291 0.000000 6 C 2.504713 1.509114 3.486056 2.761957 2.199896 7 C 3.546785 2.528858 4.423779 3.835758 2.869713 8 H 2.637581 2.141261 3.708450 2.448181 3.076424 9 H 3.216651 2.135308 4.119330 3.535001 2.524331 10 H 3.473435 2.767637 4.287339 3.652931 3.211049 11 H 3.895943 2.727199 4.602865 4.431325 2.636478 12 C 4.849515 3.863980 5.808044 4.948748 4.247919 13 C 5.644239 4.849515 6.620399 5.555233 5.351587 14 H 5.351587 4.247919 6.301785 5.520718 4.510397 15 H 6.620399 5.808044 7.621503 6.485103 6.301785 16 H 5.555233 4.948748 6.485103 5.380412 5.520718 6 7 8 9 10 6 C 0.000000 7 C 1.552270 0.000000 8 H 1.083627 2.163327 0.000000 9 H 1.086845 2.162953 1.752227 0.000000 10 H 2.163327 1.083627 2.485555 3.050085 0.000000 11 H 2.162953 1.086845 3.050085 2.508322 1.752227 12 C 2.528858 1.509114 2.767637 2.727199 2.141261 13 C 3.546785 2.504713 3.473435 3.895943 2.637581 14 H 2.869713 2.199896 3.211049 2.636478 3.076424 15 H 4.423779 3.486056 4.287339 4.602865 3.708450 16 H 3.835758 2.761957 3.652931 4.431325 2.448181 11 12 13 14 15 11 H 0.000000 12 C 2.135308 0.000000 13 C 3.216651 1.316212 0.000000 14 H 2.524331 1.076987 2.072905 0.000000 15 H 4.119330 2.091895 1.073389 2.416485 0.000000 16 H 3.535001 2.092354 1.074585 3.042291 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822119 0.617563 0.000835 2 6 0 -1.929851 -0.345847 0.090893 3 1 0 -3.780484 0.548743 0.479336 4 1 0 -2.631687 1.515397 -0.558060 5 1 0 -2.156211 -1.231201 0.660814 6 6 0 -0.558791 -0.309741 -0.538645 7 6 0 0.558791 -0.309741 0.538645 8 1 0 -0.452832 0.573568 -1.157341 9 1 0 -0.428354 -1.178357 -1.178742 10 1 0 0.452832 0.573568 1.157341 11 1 0 0.428354 -1.178357 1.178742 12 6 0 1.929851 -0.345847 -0.090893 13 6 0 2.822119 0.617563 -0.000835 14 1 0 2.156211 -1.231201 -0.660814 15 1 0 3.780484 0.548743 -0.479336 16 1 0 2.631687 1.515397 0.558060 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161089 1.4212905 1.3769493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2745560406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000393 0.000000 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722581. 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(RHF) = -231.692601805 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101437 -0.000006478 0.000102944 2 6 -0.000010749 -0.000074516 -0.000135115 3 1 -0.000010309 -0.000012389 -0.000002215 4 1 -0.000006477 0.000008688 -0.000001609 5 1 0.000010768 -0.000002329 0.000035578 6 6 -0.000180977 0.000127791 -0.000045612 7 6 0.000183426 -0.000125123 -0.000043162 8 1 0.000051752 -0.000004671 -0.000010031 9 1 0.000056565 0.000002760 0.000057560 10 1 -0.000051129 0.000005351 -0.000012569 11 1 -0.000059646 -0.000006117 0.000054086 12 6 0.000018065 0.000082481 -0.000129595 13 6 -0.000106983 0.000000443 0.000097391 14 1 -0.000012718 0.000000205 0.000035004 15 1 0.000010401 0.000012487 -0.000000891 16 1 0.000006575 -0.000008583 -0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183426 RMS 0.000066805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127958 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42029479D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331406 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R3 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R4 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R5 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R6 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R7 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R8 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R9 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R10 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A2 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A3 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A4 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A5 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A6 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A7 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A8 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A9 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A10 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A11 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A12 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A13 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A14 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A18 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D2 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D3 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 D4 0.01756 0.00000 0.00051 -0.00021 0.00029 0.01786 D5 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D6 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D7 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D8 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D9 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D10 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D11 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D12 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D13 3.09020 -0.00003 -0.00183 -0.00089 -0.00272 3.08747 D14 1.06241 0.00002 -0.00116 -0.00073 -0.00188 1.06053 D15 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D16 -1.06529 -0.00001 -0.00150 -0.00081 -0.00230 -1.06759 D17 3.10720 0.00001 -0.00139 -0.00057 -0.00195 3.10525 D18 -1.13119 -0.00001 -0.00162 -0.00041 -0.00202 -1.13321 D19 0.97950 -0.00002 -0.00173 -0.00065 -0.00237 0.97713 D20 2.01350 0.00000 -0.00379 0.00014 -0.00364 2.00986 D21 -1.11045 0.00000 -0.00358 0.00023 -0.00336 -1.11381 D22 -0.10143 0.00002 -0.00393 0.00032 -0.00360 -0.10504 D23 3.05780 0.00002 -0.00372 0.00041 -0.00332 3.05448 D24 -2.16723 -0.00005 -0.00396 -0.00036 -0.00433 -2.17156 D25 0.99200 -0.00005 -0.00376 -0.00028 -0.00404 0.98796 D26 -3.12669 -0.00001 0.00018 -0.00019 -0.00001 -3.12670 D27 0.01756 0.00000 0.00051 -0.00021 0.00030 0.01786 D28 -0.00342 -0.00001 -0.00003 -0.00028 -0.00031 -0.00373 D29 3.14083 0.00000 0.00029 -0.00030 -0.00001 3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009441 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428164D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.154231 2.059201 -0.622638 2 6 0 -2.353169 1.687335 0.353129 3 1 0 -3.778233 2.928950 -0.543139 4 1 0 -3.221343 1.506849 -1.541948 5 1 0 -2.312251 2.266755 1.260089 6 6 0 -1.436608 0.489733 0.304367 7 6 0 0.054957 0.916297 0.358348 8 1 0 -1.608459 -0.078674 -0.602073 9 1 0 -1.644441 -0.163318 1.147958 10 1 0 0.275546 1.537806 -0.501489 11 1 0 0.214916 1.517186 1.249787 12 6 0 0.969422 -0.283589 0.385555 13 6 0 1.823642 -0.597537 -0.565156 14 1 0 0.879558 -0.916339 1.252464 15 1 0 2.443756 -1.471522 -0.503752 16 1 0 1.940386 0.008892 -1.444555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 1.073388 2.091820 0.000000 4 H 1.074583 2.092276 1.824860 0.000000 5 H 2.072842 1.077023 2.416451 3.042256 0.000000 6 C 2.504555 1.508878 3.485864 2.762007 2.199537 7 C 3.545060 2.528556 4.422307 3.833278 2.870636 8 H 2.638246 2.141446 3.709069 2.449213 3.076363 9 H 3.217774 2.135174 4.120073 3.537185 2.522658 10 H 3.471296 2.768189 4.286039 3.648526 3.214221 11 H 3.892416 2.725436 4.599227 4.427388 2.636006 12 C 4.848673 3.863315 5.807160 4.948075 4.247169 13 C 5.642763 4.848673 6.619485 5.552876 5.351756 14 H 5.351756 4.247169 6.301226 5.522496 4.507748 15 H 6.619485 5.807160 7.620947 6.483971 6.301226 16 H 5.552876 4.948075 6.483971 5.375575 5.522496 6 7 8 9 10 6 C 0.000000 7 C 1.552300 0.000000 8 H 1.083630 2.163176 0.000000 9 H 1.086884 2.162639 1.752447 0.000000 10 H 2.163176 1.083630 2.484471 3.049729 0.000000 11 H 2.162639 1.086884 3.049729 2.508320 1.752447 12 C 2.528556 1.508878 2.768189 2.725436 2.141446 13 C 3.545060 2.504555 3.471296 3.892416 2.638246 14 H 2.870636 2.199537 3.214221 2.636006 3.076363 15 H 4.422307 3.485864 4.286039 4.599227 3.709069 16 H 3.833278 2.762007 3.648526 4.427388 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 C 3.217774 1.316095 0.000000 14 H 2.522658 1.077023 2.072842 0.000000 15 H 4.120073 2.091820 1.073388 2.416451 0.000000 16 H 3.537185 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821381 0.617345 0.002066 2 6 0 -1.929622 -0.346696 0.088656 3 1 0 -3.780194 0.546835 0.479420 4 1 0 -2.630297 1.517448 -0.552937 5 1 0 -2.156676 -1.234369 0.654750 6 6 0 -0.558159 -0.308680 -0.539322 7 6 0 0.558159 -0.308680 0.539322 8 1 0 -0.451828 0.575194 -1.157152 9 1 0 -0.425907 -1.176917 -1.179627 10 1 0 0.451828 0.575194 1.157152 11 1 0 0.425907 -1.176917 1.179627 12 6 0 1.929622 -0.346696 -0.088656 13 6 0 2.821381 0.617345 -0.002066 14 1 0 2.156676 -1.234369 -0.654750 15 1 0 3.780194 0.546835 -0.479420 16 1 0 2.630297 1.517448 0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979187606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000067 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722581. 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(RHF) = -231.692602353 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019063 0.000016215 -0.000006489 2 6 0.000021625 -0.000020557 -0.000003179 3 1 0.000003217 -0.000000060 -0.000003702 4 1 -0.000003221 -0.000001498 -0.000004175 5 1 -0.000000642 -0.000001075 0.000008976 6 6 -0.000077512 0.000005107 -0.000001727 7 6 0.000077499 -0.000005123 0.000002244 8 1 0.000010470 -0.000002276 0.000007097 9 1 0.000008716 -0.000001527 0.000001472 10 1 -0.000010849 0.000001863 0.000006633 11 1 -0.000008787 0.000001451 0.000001078 12 6 -0.000021455 0.000020744 -0.000003128 13 6 0.000019427 -0.000015823 -0.000006386 14 1 0.000000145 0.000000534 0.000009046 15 1 -0.000003011 0.000000286 -0.000003865 16 1 0.000003441 0.000001739 -0.000003895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077512 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055821 RMS 0.000009844 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08670 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37405845D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045916 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R2 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R3 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R6 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A2 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A3 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A6 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A7 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A8 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A9 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A10 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A11 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A12 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A13 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A14 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A18 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D2 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D3 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 D4 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D5 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D6 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D7 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D8 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D9 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D10 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D11 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D12 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D13 3.08747 0.00000 -0.00017 0.00033 0.00017 3.08764 D14 1.06053 0.00001 -0.00016 0.00047 0.00030 1.06083 D15 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D16 -1.06759 0.00000 -0.00016 0.00040 0.00024 -1.06736 D17 3.10525 0.00000 -0.00015 0.00037 0.00021 3.10546 D18 -1.13321 -0.00001 -0.00015 0.00027 0.00013 -1.13309 D19 0.97713 0.00000 -0.00016 0.00030 0.00015 0.97728 D20 2.00986 0.00000 -0.00045 -0.00015 -0.00060 2.00925 D21 -1.11381 0.00000 -0.00043 -0.00019 -0.00062 -1.11443 D22 -0.10504 0.00000 -0.00043 -0.00013 -0.00056 -0.10559 D23 3.05448 0.00000 -0.00040 -0.00017 -0.00057 3.05391 D24 -2.17156 0.00000 -0.00049 -0.00019 -0.00068 -2.17224 D25 0.98796 -0.00001 -0.00046 -0.00023 -0.00070 0.98726 D26 -3.12670 0.00000 0.00002 0.00011 0.00013 -3.12657 D27 0.01786 0.00000 0.00006 0.00003 0.00009 0.01795 D28 -0.00373 0.00000 -0.00001 0.00016 0.00015 -0.00358 D29 3.14083 0.00000 0.00004 0.00007 0.00011 3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001205 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090914D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5523 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0869 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8621 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3308 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.3737 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.3056 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.6125 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.0027 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7752 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.6829 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.0027 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.7752 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,7,12) 110.3056 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(7,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.2138 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1468 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9561 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0232 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 115.1563 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.0181 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -124.4214 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -63.8164 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 175.0091 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 56.6059 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -61.1685 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 55.9854 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 176.8993 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 60.7638 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) 177.9177 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -61.1685 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) 177.9177 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) -64.9284 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 55.9854 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 115.1563 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -63.8164 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -6.0181 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 175.0091 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -124.4214 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 56.6059 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.1468 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 1.0232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.154231 2.059201 -0.622638 2 6 0 -2.353169 1.687335 0.353129 3 1 0 -3.778233 2.928950 -0.543139 4 1 0 -3.221343 1.506849 -1.541948 5 1 0 -2.312251 2.266755 1.260089 6 6 0 -1.436608 0.489733 0.304367 7 6 0 0.054957 0.916297 0.358348 8 1 0 -1.608459 -0.078674 -0.602073 9 1 0 -1.644441 -0.163318 1.147958 10 1 0 0.275546 1.537806 -0.501489 11 1 0 0.214916 1.517186 1.249787 12 6 0 0.969422 -0.283589 0.385555 13 6 0 1.823642 -0.597537 -0.565156 14 1 0 0.879558 -0.916339 1.252464 15 1 0 2.443756 -1.471522 -0.503752 16 1 0 1.940386 0.008892 -1.444555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 1.073388 2.091820 0.000000 4 H 1.074583 2.092276 1.824860 0.000000 5 H 2.072842 1.077023 2.416451 3.042256 0.000000 6 C 2.504555 1.508878 3.485864 2.762007 2.199537 7 C 3.545060 2.528556 4.422307 3.833278 2.870636 8 H 2.638246 2.141446 3.709069 2.449213 3.076363 9 H 3.217774 2.135174 4.120073 3.537185 2.522658 10 H 3.471296 2.768189 4.286039 3.648526 3.214221 11 H 3.892416 2.725436 4.599227 4.427388 2.636006 12 C 4.848673 3.863315 5.807160 4.948075 4.247169 13 C 5.642763 4.848673 6.619485 5.552876 5.351756 14 H 5.351756 4.247169 6.301226 5.522496 4.507748 15 H 6.619485 5.807160 7.620947 6.483971 6.301226 16 H 5.552876 4.948075 6.483971 5.375575 5.522496 6 7 8 9 10 6 C 0.000000 7 C 1.552300 0.000000 8 H 1.083630 2.163176 0.000000 9 H 1.086884 2.162639 1.752447 0.000000 10 H 2.163176 1.083630 2.484471 3.049729 0.000000 11 H 2.162639 1.086884 3.049729 2.508320 1.752447 12 C 2.528556 1.508878 2.768189 2.725436 2.141446 13 C 3.545060 2.504555 3.471296 3.892416 2.638246 14 H 2.870636 2.199537 3.214221 2.636006 3.076363 15 H 4.422307 3.485864 4.286039 4.599227 3.709069 16 H 3.833278 2.762007 3.648526 4.427388 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 C 3.217774 1.316095 0.000000 14 H 2.522658 1.077023 2.072842 0.000000 15 H 4.120073 2.091820 1.073388 2.416451 0.000000 16 H 3.537185 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821381 0.617345 0.002066 2 6 0 -1.929622 -0.346696 0.088656 3 1 0 -3.780194 0.546835 0.479420 4 1 0 -2.630297 1.517448 -0.552937 5 1 0 -2.156676 -1.234369 0.654750 6 6 0 -0.558159 -0.308680 -0.539322 7 6 0 0.558159 -0.308680 0.539322 8 1 0 -0.451828 0.575194 -1.157152 9 1 0 -0.425907 -1.176917 -1.179627 10 1 0 0.451828 0.575194 1.157152 11 1 0 0.425907 -1.176917 1.179627 12 6 0 1.929622 -0.346696 -0.088656 13 6 0 2.821381 0.617345 -0.002066 14 1 0 2.156676 -1.234369 -0.654750 15 1 0 3.780194 0.546835 -0.479420 16 1 0 2.630297 1.517448 0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.545288 0.396082 0.399774 -0.040748 -0.079776 2 C 0.545288 5.269494 -0.051328 -0.054735 0.397885 0.272591 3 H 0.396082 -0.051328 0.466465 -0.021613 -0.002132 0.002631 4 H 0.399774 -0.054735 -0.021613 0.468200 0.002314 -0.001871 5 H -0.040748 0.397885 -0.002132 0.002314 0.460062 -0.040288 6 C -0.079776 0.272591 0.002631 -0.001871 -0.040288 5.464907 7 C 0.000823 -0.081859 -0.000068 0.000055 -0.000070 0.233633 8 H 0.001737 -0.047386 0.000057 0.002201 0.002134 0.389223 9 H 0.000964 -0.048110 -0.000062 0.000058 -0.000486 0.385503 10 H 0.000842 0.000413 -0.000009 0.000054 0.000191 -0.042666 11 H 0.000192 0.000337 0.000000 0.000004 0.001577 -0.050094 12 C -0.000035 0.004570 0.000001 -0.000002 -0.000063 -0.081859 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000823 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000070 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000823 0.001737 0.000964 0.000842 0.000192 -0.000035 2 C -0.081859 -0.047386 -0.048110 0.000413 0.000337 0.004570 3 H -0.000068 0.000057 -0.000062 -0.000009 0.000000 0.000001 4 H 0.000055 0.002201 0.000058 0.000054 0.000004 -0.000002 5 H -0.000070 0.002134 -0.000486 0.000191 0.001577 -0.000063 6 C 0.233633 0.389223 0.385503 -0.042666 -0.050094 -0.081859 7 C 5.464907 -0.042666 -0.050094 0.389223 0.385503 0.272591 8 H -0.042666 0.488041 -0.022514 -0.001121 0.003074 0.000413 9 H -0.050094 -0.022514 0.512173 0.003074 -0.000965 0.000337 10 H 0.389223 -0.001121 0.003074 0.488041 -0.022514 -0.047386 11 H 0.385503 0.003074 -0.000965 -0.022514 0.512173 -0.048110 12 C 0.272591 0.000413 0.000337 -0.047386 -0.048110 5.269494 13 C -0.079776 0.000842 0.000192 0.001737 0.000964 0.545288 14 H -0.040288 0.000191 0.001577 0.002134 -0.000486 0.397885 15 H 0.002631 -0.000009 0.000000 0.000057 -0.000062 -0.051328 16 H -0.001871 0.000054 0.000004 0.002201 0.000058 -0.054735 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000823 -0.000070 -0.000068 0.000055 7 C -0.079776 -0.040288 0.002631 -0.001871 8 H 0.000842 0.000191 -0.000009 0.000054 9 H 0.000192 0.001577 0.000000 0.000004 10 H 0.001737 0.002134 0.000057 0.002201 11 H 0.000964 -0.000486 -0.000062 0.000058 12 C 0.545288 0.397885 -0.051328 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken charges: 1 1 C -0.419508 2 C -0.207061 3 H 0.209976 4 H 0.205563 5 H 0.219624 6 C -0.452674 7 C -0.452674 8 H 0.225730 9 H 0.218349 10 H 0.225730 11 H 0.218349 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 2 C 0.012563 6 C -0.008595 7 C -0.008595 12 C 0.012563 13 C -0.003969 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= -1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= 5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= -41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= 1.9418 ZZXY= 0.0000 N-N= 2.132979187606D+02 E-N=-9.647767096418D+02 KE= 2.312831321538D+02 1\1\GINC-CX1-29-10-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\12-Mar-2014\0\\# opt hf/3-21g geom=connectivity\\OPT_3-21G_antihexadiene\\0,1\C,-3.154 2305653,2.0592011953,-0.6226383864\C,-2.3531685564,1.6873354246,0.3531 288887\H,-3.7782325982,2.9289495069,-0.5431394602\H,-3.2213428109,1.50 68492061,-1.5419484437\H,-2.3122508464,2.2667552407,1.2600892558\C,-1. 4366076223,0.4897332843,0.3043669825\C,0.0549572092,0.9162967146,0.358 3482466\H,-1.6084587634,-0.0786739652,-0.6020732319\H,-1.6444408729,-0 .1633183661,1.147958401\H,0.2755455267,1.537805694,-0.5014894481\H,0.2 149155086,1.5171860756,1.2497869253\C,0.969421921,-0.2835893714,0.3855 553648\C,1.8236415528,-0.597537106,-0.5651558995\H,0.8795575441,-0.916 3391596,1.2524641196\H,2.4437556572,-1.4715215312,-0.5037517949\H,1.94 03859061,0.0088916675,-1.4445549295\\Version=ES64L-G09RevD.01\State=1- A\HF=-231.6926024\RMSD=2.500e-09\RMSF=1.824e-05\Dipole=-0.0021923,-0.0 023887,0.0794527\Quadrupole=-1.5342345,0.1439072,1.3903273,-1.2383329, -0.1180769,-0.0718051\PG=C01 [X(C6H10)]\\@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 56.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 19:02:19 2014.