Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89779/Gau-5992.inp" -scrdir="/home/scan-user-1/run/89779/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5993. 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 10-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6661607.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60805 -2.34306 -0.83033 C -0.35568 -2.06222 -0.39527 H -1.77943 -3.19647 -1.4526 H -2.42547 -1.7114 -0.55155 H 0.46174 -2.69388 -0.67404 C -0.10902 -0.83395 0.50034 C 1.31228 -0.29523 0.25276 H -0.20976 -1.11562 1.52767 H -0.82443 -0.07317 0.26729 H 1.41302 -0.01356 -0.77457 H 1.48366 0.55818 0.87503 C 2.34193 -1.39018 0.58817 C 3.52594 -1.43135 -0.06984 H 2.12249 -2.11846 1.34074 H 4.24135 -2.19213 0.1632 H 3.74538 -0.70308 -0.82241 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) -0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9998 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 90.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -30.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -90.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 150.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) 60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 180.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) -60.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) -180.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 60.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) -60.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) 60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) 180.0 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) 0.0 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 180.0 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 -1.608047 -2.343064 -0.830328 2 6 0 -0.355683 -2.062216 -0.395271 3 1 0 -1.779427 -3.196470 -1.452603 4 1 0 -2.425473 -1.711399 -0.551555 5 1 0 0.461744 -2.693880 -0.674045 6 6 0 -0.109023 -0.833946 0.500336 7 6 0 1.312276 -0.295230 0.252760 8 1 0 -0.209763 -1.115620 1.527668 9 1 0 -0.824430 -0.073167 0.267294 10 1 0 1.413015 -0.013557 -0.774573 11 1 0 1.483656 0.558178 0.875032 12 6 0 2.341926 -1.390184 0.588166 13 6 0 3.525944 -1.431354 -0.069841 14 1 0 2.122489 -2.118458 1.340738 15 1 0 4.241350 -2.192133 0.163201 16 1 0 3.745381 -0.703080 -0.822414 --------------------------------------------------------------------- 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 4.569910 4.077159 2.708485 8 H 3.003658 2.148263 3.959268 3.096368 2.790944 9 H 2.640315 2.148263 3.691218 2.432624 3.067328 10 H 3.815302 2.732978 4.558766 4.203142 2.845902 11 H 4.569911 3.444314 5.492083 4.739981 3.744306 12 C 4.303765 2.948875 4.940947 4.912254 2.613022 13 C 5.269480 3.946000 5.759742 5.977444 3.368733 14 H 4.322138 3.026256 4.918314 4.942715 2.673674 15 H 5.935093 4.632654 6.314212 6.722241 3.903608 16 H 5.599000 4.341477 6.094065 6.258555 3.842860 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 3.024610 2.468846 0.000000 11 H 2.148263 1.070000 2.468846 2.468846 1.747303 12 C 2.514809 1.540000 2.732978 3.444314 2.148263 13 C 3.727598 2.509019 4.075197 4.569911 2.640315 14 H 2.708485 2.272510 2.545589 3.744306 3.067328 15 H 4.569911 3.490808 4.778395 5.492083 3.691218 16 H 4.077159 2.691159 4.619116 4.739981 2.432624 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 3.096368 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 -2.690451 -0.621743 -0.139352 2 6 0 -1.354526 -0.482245 0.040679 3 1 0 -3.113859 -1.595675 -0.270049 4 1 0 -3.321824 0.242049 -0.150802 5 1 0 -0.723152 -1.346037 0.052129 6 6 0 -0.745134 0.919490 0.228780 7 6 0 0.692824 0.932272 -0.322322 8 1 0 -0.730205 1.165111 1.270100 9 1 0 -1.335756 1.638920 -0.298938 10 1 0 0.677895 0.686650 -1.363642 11 1 0 1.116232 1.906204 -0.191628 12 6 0 1.542877 -0.103170 0.437197 13 6 0 2.577954 -0.717780 -0.185248 14 1 0 1.316252 -0.337335 1.456368 15 1 0 3.168576 -1.437210 0.342470 16 1 0 2.804579 -0.483615 -1.204418 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949556 1.7598772 1.5583797 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 215.8553167767 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= 9.19D-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=4722845. 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) = -231.680690658 A.U. after 12 cycles NFock= 12 Conv=0.29D-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 -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212627 0.538754 0.394393 0.400392 -0.036862 -0.084349 2 C 0.538754 5.311986 -0.051284 -0.054627 0.394423 0.270990 3 H 0.394393 -0.051284 0.465251 -0.019057 -0.001150 0.002630 4 H 0.400392 -0.054627 -0.019057 0.465645 0.001878 -0.001385 5 H -0.036862 0.394423 -0.001150 0.001878 0.428356 -0.031507 6 C -0.084349 0.270990 0.002630 -0.001385 -0.031507 5.448924 7 C 0.002707 -0.089802 -0.000074 0.000004 -0.004335 0.248611 8 H -0.001252 -0.048435 -0.000062 0.000284 0.001099 0.384550 9 H -0.000328 -0.045176 0.000062 0.001607 0.001549 0.395193 10 H 0.000188 -0.000067 -0.000003 0.000009 0.000496 -0.042144 11 H -0.000049 0.004117 0.000000 0.000000 0.000094 -0.042987 12 C 0.000104 -0.005981 0.000000 -0.000002 0.004838 -0.088569 13 C 0.000012 -0.000387 0.000000 0.000000 0.000844 0.002681 14 H -0.000025 0.000127 0.000000 0.000000 0.000157 -0.002099 15 H 0.000000 -0.000002 0.000000 0.000000 0.000027 -0.000076 16 H 0.000000 -0.000002 0.000000 0.000000 0.000012 0.000019 7 8 9 10 11 12 1 C 0.002707 -0.001252 -0.000328 0.000188 -0.000049 0.000104 2 C -0.089802 -0.048435 -0.045176 -0.000067 0.004117 -0.005981 3 H -0.000074 -0.000062 0.000062 -0.000003 0.000000 0.000000 4 H 0.000004 0.000284 0.001607 0.000009 0.000000 -0.000002 5 H -0.004335 0.001099 0.001549 0.000496 0.000094 0.004838 6 C 0.248611 0.384550 0.395193 -0.042144 -0.042987 -0.088569 7 C 5.446335 -0.046765 -0.039105 0.389456 0.387249 0.272556 8 H -0.046765 0.502964 -0.021844 0.003274 -0.001435 -0.002003 9 H -0.039105 -0.021844 0.480606 -0.001289 -0.001541 0.003823 10 H 0.389456 0.003274 -0.001289 0.484241 -0.021378 -0.046859 11 H 0.387249 -0.001435 -0.001541 -0.021378 0.490427 -0.046075 12 C 0.272556 -0.002003 0.003823 -0.046859 -0.046075 5.307826 13 C -0.084069 0.000031 -0.000063 -0.000018 -0.001143 0.537397 14 H -0.032774 0.001851 0.000029 0.001736 0.001007 0.397992 15 H 0.002611 0.000001 0.000001 0.000058 -0.000058 -0.051294 16 H -0.001363 0.000002 0.000001 0.001619 0.000254 -0.054026 13 14 15 16 1 C 0.000012 -0.000025 0.000000 0.000000 2 C -0.000387 0.000127 -0.000002 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000844 0.000157 0.000027 0.000012 6 C 0.002681 -0.002099 -0.000076 0.000019 7 C -0.084069 -0.032774 0.002611 -0.001363 8 H 0.000031 0.001851 0.000001 0.000002 9 H -0.000063 0.000029 0.000001 0.000001 10 H -0.000018 0.001736 0.000058 0.001619 11 H -0.001143 0.001007 -0.000058 0.000254 12 C 0.537397 0.397992 -0.051294 -0.054026 13 C 5.214323 -0.038507 0.393950 0.400032 14 H -0.038507 0.443255 -0.001271 0.001957 15 H 0.393950 -0.001271 0.464194 -0.018763 16 H 0.400032 0.001957 -0.018763 0.461016 Mulliken charges: 1 1 C -0.426312 2 C -0.224634 3 H 0.209293 4 H 0.205252 5 H 0.240081 6 C -0.460480 7 C -0.451244 8 H 0.227743 9 H 0.226477 10 H 0.230682 11 H 0.231518 12 C -0.229727 13 C -0.425081 14 H 0.226565 15 H 0.210623 16 H 0.209243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011767 2 C 0.015448 6 C -0.006260 7 C 0.010957 12 C -0.003161 13 C -0.005215 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0786 ZZ= -0.3985 XY= -1.5013 XZ= -0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= -2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= 6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= -1.9323 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2916 YYYY= -187.2898 ZZZZ= -79.2651 XXXY= -20.4575 XXXZ= -1.5536 YYYX= 4.5770 YYYZ= -1.5140 ZZZX= -3.4499 ZZZY= -0.6589 XXYY= -160.5271 XXZZ= -160.8944 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= 4.5381 ZZXY= -4.7563 N-N= 2.158553167767D+02 E-N=-9.698064477657D+02 KE= 2.311302371860D+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 0.052416139 0.005564694 0.013272255 2 6 -0.059708291 0.005735210 -0.006433131 3 1 -0.005515307 -0.000705492 -0.001162558 4 1 -0.004816317 -0.001293793 -0.002421727 5 1 0.003804156 0.001111250 0.001990505 6 6 0.014474609 -0.015607649 -0.021521719 7 6 0.000169133 -0.025562211 0.016718587 8 1 -0.001341666 -0.001535938 0.011148962 9 1 -0.008807270 0.004761237 0.000068475 10 1 0.002366423 0.003844274 -0.007986264 11 1 0.002521591 0.009746458 0.005560673 12 6 0.043587062 0.019123558 -0.037443193 13 6 -0.044950413 -0.005568039 0.029936965 14 1 -0.003601973 0.000529046 0.003730348 15 1 0.005068969 0.000903892 -0.002737994 16 1 0.004333153 -0.001046499 -0.002720183 ------------------------------------------------------------------- Cartesian Forces: Max 0.059708291 RMS 0.018070893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770018 RMS 0.009151993 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=-1.56859225D-02 EMin= 2.36824082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654487 RMS(Int)= 0.00205096 Iteration 2 RMS(Cart)= 0.00267761 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R2 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R3 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R4 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R5 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R6 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R7 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R8 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R9 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R10 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R11 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R12 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R13 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 A1 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A2 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A3 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 A4 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A5 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A6 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A7 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A8 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A9 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A10 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A11 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A12 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A13 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A14 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A15 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A16 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A17 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A18 1.91063 -0.00469 0.00000 -0.02207 -0.02245 1.88819 A19 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A20 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A21 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A22 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A23 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A24 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 D1 0.00000 0.00031 0.00000 0.00767 0.00768 0.00768 D2 3.14159 0.00024 0.00000 0.00528 0.00526 -3.13634 D3 -3.14159 0.00046 0.00000 0.01126 0.01127 -3.13032 D4 0.00000 0.00039 0.00000 0.00887 0.00885 0.00885 D5 -2.61799 0.00009 0.00000 0.03038 0.03077 -2.58723 D6 1.57080 -0.00135 0.00000 0.00745 0.00736 1.57816 D7 -0.52360 0.00292 0.00000 0.05256 0.05223 -0.47137 D8 0.52360 0.00003 0.00000 0.02799 0.02840 0.55200 D9 -1.57080 -0.00142 0.00000 0.00506 0.00500 -1.56580 D10 2.61799 0.00286 0.00000 0.05018 0.04986 2.66786 D11 1.04720 -0.00020 0.00000 -0.02887 -0.02866 1.01854 D12 -3.14159 -0.00253 0.00000 -0.05856 -0.05852 3.08307 D13 -1.04720 -0.00194 0.00000 -0.05077 -0.05060 -1.09780 D14 -3.14159 0.00240 0.00000 0.00261 0.00271 -3.13889 D15 -1.04720 0.00007 0.00000 -0.02707 -0.02716 -1.07436 D16 1.04720 0.00066 0.00000 -0.01928 -0.01923 1.02796 D17 -1.04720 -0.00006 0.00000 -0.02946 -0.02954 -1.07674 D18 1.04720 -0.00239 0.00000 -0.05914 -0.05941 0.98779 D19 3.14159 -0.00180 0.00000 -0.05135 -0.05148 3.09011 D20 2.61799 -0.00086 0.00000 -0.04498 -0.04488 2.57311 D21 -0.52360 -0.00123 0.00000 -0.05826 -0.05804 -0.58164 D22 0.52360 -0.00282 0.00000 -0.06851 -0.06848 0.45512 D23 -2.61799 -0.00319 0.00000 -0.08180 -0.08163 -2.69963 D24 -1.57080 0.00137 0.00000 -0.02513 -0.02545 -1.59625 D25 1.57080 0.00100 0.00000 -0.03841 -0.03861 1.53219 D26 3.14159 -0.00080 0.00000 -0.02100 -0.02110 3.12049 D27 0.00000 -0.00084 0.00000 -0.02208 -0.02217 -0.02217 D28 0.00000 -0.00043 0.00000 -0.00772 -0.00762 -0.00762 D29 3.14159 -0.00047 0.00000 -0.00879 -0.00869 3.13290 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.172979 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.649072 -2.325305 -0.848812 2 6 0 -0.439203 -2.066033 -0.405228 3 1 0 -1.840917 -3.173669 -1.476966 4 1 0 -2.478416 -1.692590 -0.596944 5 1 0 0.374228 -2.708436 -0.680196 6 6 0 -0.108128 -0.881172 0.494124 7 6 0 1.325902 -0.328687 0.255498 8 1 0 -0.200796 -1.176336 1.534421 9 1 0 -0.836913 -0.105002 0.297867 10 1 0 1.422823 -0.030231 -0.780148 11 1 0 1.482362 0.546374 0.878585 12 6 0 2.413773 -1.345378 0.581382 13 6 0 3.563009 -1.415231 -0.052710 14 1 0 2.213436 -2.026921 1.387014 15 1 0 4.309111 -2.135450 0.222609 16 1 0 3.784733 -0.751514 -0.865930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314447 0.000000 3 H 1.072894 2.083334 0.000000 4 H 1.073116 2.081972 1.836964 0.000000 5 H 2.066147 1.072362 2.399615 3.029267 0.000000 6 C 2.502699 1.523922 3.484723 2.732599 2.224992 7 C 3.749194 2.563304 4.596096 4.130342 2.728445 8 H 3.016195 2.147239 3.968348 3.161770 2.753636 9 H 2.627588 2.120886 3.684396 2.452683 3.033371 10 H 3.835182 2.784277 4.584622 4.244605 2.877903 11 H 4.586537 3.487874 5.516478 4.783086 3.775123 12 C 4.417286 3.103581 5.067724 5.044058 2.758487 13 C 5.350496 4.070076 5.858586 6.072227 3.497777 14 H 4.472910 3.201587 5.094624 5.105032 2.849651 15 H 6.056727 4.790145 6.464465 6.851155 4.077582 16 H 5.657150 4.447678 6.155334 6.339165 3.936443 6 7 8 9 10 6 C 0.000000 7 C 1.555193 0.000000 8 H 1.085324 2.164477 0.000000 9 H 1.082628 2.174764 1.755410 0.000000 10 H 2.166029 1.082142 3.050725 2.504819 0.000000 11 H 2.171488 1.085564 2.496172 2.478016 1.757104 12 C 2.565752 1.524246 2.787979 3.490827 2.136669 13 C 3.749866 2.506037 4.091734 4.604228 2.650997 14 H 2.738550 2.225320 2.563931 3.766251 3.050973 15 H 4.599884 3.487838 4.793747 5.532626 3.710543 16 H 4.125642 2.735367 4.671894 4.809575 2.471077 11 12 13 14 15 11 H 0.000000 12 C 2.129456 0.000000 13 C 3.007374 1.314419 0.000000 14 H 2.723016 1.074095 2.065991 0.000000 15 H 3.951328 2.084524 1.072933 2.399890 0.000000 16 H 3.166821 2.080124 1.072850 3.028431 1.837163 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 -2.731095 -0.602340 -0.131178 2 6 0 -1.437901 -0.464320 0.059534 3 1 0 -3.176761 -1.572362 -0.238609 4 1 0 -3.376671 0.252989 -0.187940 5 1 0 -0.813335 -1.334994 0.102020 6 6 0 -0.750654 0.885692 0.225357 7 6 0 0.701315 0.892582 -0.331747 8 1 0 -0.723357 1.153908 1.276662 9 1 0 -1.346225 1.624615 -0.295577 10 1 0 0.679513 0.628337 -1.380904 11 1 0 1.116776 1.891316 -0.240247 12 6 0 1.621898 -0.074758 0.403171 13 6 0 2.618113 -0.713524 -0.168870 14 1 0 1.435030 -0.218938 1.451013 15 1 0 3.253799 -1.371678 0.391416 16 1 0 2.821171 -0.593197 -1.215434 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975010 1.6844121 1.5098504 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 215.3570843835 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= 9.08D-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= 0.999928 0.011765 -0.002033 0.001162 Ang= 1.37 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=4722747. 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) = -231.688923495 A.U. after 11 cycles NFock= 11 Conv=0.63D-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 0.001634832 -0.000146166 -0.000858642 2 6 0.002004234 0.004840011 0.003215430 3 1 -0.002315149 0.000323222 0.000042730 4 1 -0.002765482 -0.000913996 -0.001382717 5 1 0.002812574 -0.001047656 0.001268033 6 6 0.004515261 -0.003873676 -0.005628486 7 6 -0.000907549 -0.007290333 0.001889820 8 1 0.000095351 -0.000169671 0.000931558 9 1 0.000510154 0.002593468 0.003049393 10 1 0.000210491 0.002491379 -0.000712933 11 1 -0.002384907 0.000953892 0.000009435 12 6 -0.005261720 0.002980213 -0.001960467 13 6 -0.001081027 -0.001522010 0.000248952 14 1 -0.001428887 0.000481954 0.002752292 15 1 0.001517957 0.000954260 -0.001374422 16 1 0.002843868 -0.000654893 -0.001489977 ------------------------------------------------------------------- Cartesian Forces: Max 0.007290333 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458595 RMS 0.002010560 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= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714272D-03 EMin= 2.33992133D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213028 RMS(Int)= 0.00671695 Iteration 2 RMS(Cart)= 0.00896403 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R2 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 R3 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 R4 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R5 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R6 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R7 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R8 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R9 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R10 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R11 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R12 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R13 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R14 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R15 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 A1 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A2 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A3 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 A4 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A5 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A6 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A7 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A8 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A9 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A10 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A11 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A12 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A13 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A14 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A15 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A16 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A17 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A18 1.88819 0.00230 -0.00088 0.01376 0.01279 1.90097 A19 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A20 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A21 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A22 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A23 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A24 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 D1 0.00768 0.00014 0.00030 0.00196 0.00221 0.00989 D2 -3.13634 0.00033 0.00021 0.01451 0.01477 -3.12157 D3 -3.13032 0.00001 0.00044 -0.00257 -0.00218 -3.13250 D4 0.00885 0.00019 0.00035 0.00999 0.01038 0.01923 D5 -2.58723 0.00080 0.00121 0.11247 0.11374 -2.47349 D6 1.57816 0.00100 0.00029 0.12113 0.12147 1.69963 D7 -0.47137 -0.00016 0.00205 0.11564 0.11769 -0.35369 D8 0.55200 0.00098 0.00111 0.12474 0.12585 0.67785 D9 -1.56580 0.00118 0.00020 0.13340 0.13358 -1.43222 D10 2.66786 0.00003 0.00196 0.12792 0.12980 2.79766 D11 1.01854 0.00113 -0.00112 -0.00962 -0.01076 1.00778 D12 3.08307 0.00014 -0.00230 -0.02704 -0.02936 3.05371 D13 -1.09780 0.00050 -0.00198 -0.02565 -0.02761 -1.12541 D14 -3.13889 0.00053 0.00011 -0.01781 -0.01772 3.12658 D15 -1.07436 -0.00046 -0.00107 -0.03523 -0.03633 -1.11068 D16 1.02796 -0.00010 -0.00075 -0.03383 -0.03458 0.99339 D17 -1.07674 -0.00058 -0.00116 -0.03717 -0.03832 -1.11506 D18 0.98779 -0.00158 -0.00233 -0.05459 -0.05692 0.93087 D19 3.09011 -0.00122 -0.00202 -0.05319 -0.05517 3.03494 D20 2.57311 -0.00039 -0.00176 -0.16695 -0.16872 2.40439 D21 -0.58164 -0.00055 -0.00228 -0.17869 -0.18090 -0.76254 D22 0.45512 -0.00057 -0.00269 -0.17604 -0.17871 0.27640 D23 -2.69963 -0.00074 -0.00320 -0.18778 -0.19090 -2.89053 D24 -1.59625 -0.00162 -0.00100 -0.18063 -0.18174 -1.77799 D25 1.53219 -0.00179 -0.00151 -0.19237 -0.19392 1.33827 D26 3.12049 -0.00039 -0.00083 -0.01673 -0.01761 3.10288 D27 -0.02217 -0.00033 -0.00087 -0.01445 -0.01538 -0.03755 D28 -0.00762 -0.00020 -0.00030 -0.00450 -0.00475 -0.01237 D29 3.13290 -0.00013 -0.00034 -0.00223 -0.00252 3.13038 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.376321 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577657 -2.299389 -0.923238 2 6 0 -0.404324 -2.064252 -0.378564 3 1 0 -1.745595 -3.149369 -1.556804 4 1 0 -2.421817 -1.653817 -0.759668 5 1 0 0.418953 -2.729374 -0.572950 6 6 0 -0.101481 -0.901139 0.543649 7 6 0 1.302532 -0.308331 0.293423 8 1 0 -0.162240 -1.230649 1.578821 9 1 0 -0.846894 -0.124808 0.404963 10 1 0 1.378715 0.009742 -0.741357 11 1 0 1.423610 0.572675 0.919538 12 6 0 2.408983 -1.292704 0.611521 13 6 0 3.483847 -1.478722 -0.122650 14 1 0 2.284816 -1.848829 1.525884 15 1 0 4.255308 -2.165961 0.168033 16 1 0 3.639174 -0.950655 -1.046035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314789 0.000000 3 H 1.073348 2.089196 0.000000 4 H 1.075233 2.093795 1.824659 0.000000 5 H 2.072207 1.076084 2.414464 3.043298 0.000000 6 C 2.507181 1.514933 3.488489 2.765704 2.204560 7 C 3.706759 2.539327 4.559157 4.097573 2.718963 8 H 3.066905 2.141227 4.002580 3.279221 2.685903 9 H 2.650836 2.138043 3.715395 2.484877 3.056541 10 H 3.755703 2.759040 4.517328 4.148712 2.907277 11 H 4.544467 3.461184 5.479940 4.750190 3.760370 12 C 4.388871 3.080624 5.040769 5.034599 2.725290 13 C 5.189726 3.940331 5.674057 5.942501 3.340730 14 H 4.595639 3.302242 5.238185 5.235855 2.943112 15 H 5.935668 4.692684 6.320838 6.760689 3.947671 16 H 5.389757 4.246821 5.838747 6.108359 3.709106 6 7 8 9 10 6 C 0.000000 7 C 1.544437 0.000000 8 H 1.088049 2.156032 0.000000 9 H 1.085156 2.160129 1.752022 0.000000 10 H 2.161464 1.085239 3.048989 2.507088 0.000000 11 H 2.153909 1.087590 2.490291 2.430321 1.754275 12 C 2.541723 1.514731 2.747854 3.465167 2.141984 13 C 3.692172 2.510193 4.031190 4.568017 2.651397 14 H 2.749058 2.203855 2.524486 3.746508 3.068499 15 H 4.552194 3.490759 4.730736 5.500446 3.719605 16 H 4.064732 2.768866 4.628067 4.786671 2.474846 11 12 13 14 15 11 H 0.000000 12 C 2.132012 0.000000 13 C 3.088522 1.314894 0.000000 14 H 2.640647 1.077382 2.071792 0.000000 15 H 4.010412 2.090019 1.073287 2.413954 0.000000 16 H 3.330575 2.092334 1.074998 3.042330 1.824979 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 -2.673402 -0.642772 -0.132867 2 6 0 -1.399992 -0.449277 0.131060 3 1 0 -3.099712 -1.627286 -0.165566 4 1 0 -3.345828 0.173470 -0.327074 5 1 0 -0.756691 -1.292736 0.311887 6 6 0 -0.736260 0.909733 0.218081 7 6 0 0.685627 0.904324 -0.384824 8 1 0 -0.673133 1.219137 1.259299 9 1 0 -1.342492 1.643400 -0.303244 10 1 0 0.635443 0.582122 -1.419913 11 1 0 1.070852 1.921346 -0.373787 12 6 0 1.635336 0.011061 0.386243 13 6 0 2.513846 -0.800935 -0.159492 14 1 0 1.575187 0.088585 1.459148 15 1 0 3.187918 -1.387243 0.435331 16 1 0 2.597533 -0.913601 -1.225289 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131788 1.7603037 1.5571543 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 216.2941337963 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= 0.999469 0.032306 -0.004285 0.000795 Ang= 3.74 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=4722930. 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) = -231.691039403 A.U. after 13 cycles NFock= 13 Conv=0.21D-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 -0.001498075 0.000274704 -0.001314518 2 6 0.001784908 0.000863301 0.002159397 3 1 -0.000009208 0.000109635 -0.000296409 4 1 0.000135195 -0.000192377 -0.000012941 5 1 -0.000349716 -0.000189670 0.000752580 6 6 -0.001556534 -0.000891704 -0.001664966 7 6 0.001666002 -0.000544536 -0.001503719 8 1 0.000343083 -0.000325909 -0.000466112 9 1 -0.000246430 -0.000774802 0.000994498 10 1 0.000470913 0.000549135 0.000824780 11 1 -0.000042699 -0.000570062 0.000105806 12 6 -0.002170509 0.002255018 0.001563852 13 6 0.000970196 -0.001137449 -0.001859559 14 1 0.000526444 0.000881938 0.000578890 15 1 -0.000124332 -0.000399195 -0.000268373 16 1 0.000100763 0.000091970 0.000406794 ------------------------------------------------------------------- Cartesian Forces: Max 0.002255018 RMS 0.001002433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939199 RMS 0.000593401 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= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31421741D-03 EMin= 1.53720258D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176016 RMS(Int)= 0.02448765 Iteration 2 RMS(Cart)= 0.04413521 RMS(Int)= 0.00092885 Iteration 3 RMS(Cart)= 0.00138880 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R2 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 R3 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 R4 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R5 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R6 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R7 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R8 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R9 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R10 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R11 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R12 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R13 2.03596 -0.00002 0.00401 -0.00202 0.00199 2.03794 R14 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R15 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 A1 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A2 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A3 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 A4 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A5 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A6 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A7 1.95821 -0.00029 -0.00571 0.00260 -0.00311 1.95510 A8 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A9 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A10 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A11 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A12 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A13 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A14 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A15 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A16 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A17 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A18 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A19 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A20 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A21 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A22 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A23 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A24 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 D1 0.00989 -0.00014 0.00143 -0.00117 0.00026 0.01015 D2 -3.12157 -0.00037 0.00952 -0.03085 -0.02133 3.14029 D3 -3.13250 0.00007 -0.00140 0.01085 0.00945 -3.12305 D4 0.01923 -0.00017 0.00669 -0.01884 -0.01215 0.00708 D5 -2.47349 0.00061 0.07333 0.14076 0.21409 -2.25940 D6 1.69963 0.00055 0.07831 0.13869 0.21701 1.91663 D7 -0.35369 0.00090 0.07587 0.14706 0.22292 -0.13076 D8 0.67785 0.00038 0.08114 0.11224 0.19339 0.87123 D9 -1.43222 0.00032 0.08612 0.11017 0.19630 -1.23592 D10 2.79766 0.00067 0.08368 0.11854 0.20222 2.99987 D11 1.00778 0.00000 -0.00694 -0.02587 -0.03282 0.97496 D12 3.05371 0.00010 -0.01893 -0.01899 -0.03794 3.01577 D13 -1.12541 -0.00019 -0.01780 -0.02526 -0.04305 -1.16846 D14 3.12658 -0.00019 -0.01143 -0.02765 -0.03909 3.08749 D15 -1.11068 -0.00008 -0.02342 -0.02077 -0.04421 -1.15489 D16 0.99339 -0.00037 -0.02229 -0.02704 -0.04932 0.94406 D17 -1.11506 -0.00010 -0.02470 -0.02094 -0.04563 -1.16069 D18 0.93087 0.00000 -0.03670 -0.01406 -0.05075 0.88012 D19 3.03494 -0.00029 -0.03557 -0.02033 -0.05587 2.97907 D20 2.40439 -0.00095 -0.10877 -0.17258 -0.28133 2.12306 D21 -0.76254 -0.00064 -0.11663 -0.13527 -0.25190 -1.01444 D22 0.27640 -0.00101 -0.11522 -0.17368 -0.28886 -0.01246 D23 -2.89053 -0.00070 -0.12308 -0.13636 -0.25942 3.13323 D24 -1.77799 -0.00077 -0.11717 -0.16743 -0.28462 -2.06261 D25 1.33827 -0.00045 -0.12503 -0.13012 -0.25519 1.08308 D26 3.10288 0.00058 -0.01135 0.04466 0.03332 3.13620 D27 -0.03755 0.00044 -0.00991 0.03649 0.02659 -0.01097 D28 -0.01237 0.00025 -0.00306 0.00577 0.00270 -0.00967 D29 3.13038 0.00011 -0.00162 -0.00240 -0.00403 3.12635 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.563959 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465124 -2.248777 -1.029721 2 6 0 -0.362106 -2.089889 -0.328153 3 1 0 -1.602409 -3.083594 -1.690860 4 1 0 -2.281475 -1.550054 -0.984414 5 1 0 0.438299 -2.804684 -0.416122 6 6 0 -0.094530 -0.946381 0.617821 7 6 0 1.270511 -0.274694 0.343651 8 1 0 -0.105112 -1.315220 1.641782 9 1 0 -0.883100 -0.205125 0.539209 10 1 0 1.313975 0.048739 -0.691329 11 1 0 1.351156 0.614657 0.964576 12 6 0 2.427045 -1.190182 0.654816 13 6 0 3.355457 -1.563922 -0.201413 14 1 0 2.460268 -1.550395 1.670770 15 1 0 4.160312 -2.216166 0.080506 16 1 0 3.352765 -1.239894 -1.226553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316849 0.000000 3 H 1.073718 2.093507 0.000000 4 H 1.075497 2.099066 1.819873 0.000000 5 H 2.075706 1.076716 2.422238 3.048643 0.000000 6 C 2.507819 1.508003 3.488751 2.777464 2.192312 7 C 3.642370 2.532132 4.503646 4.000863 2.769600 8 H 3.139759 2.132323 4.059008 3.418860 2.597838 9 H 2.641365 2.139179 3.711630 2.466924 3.068625 10 H 3.621668 2.741327 4.394982 3.945795 2.997428 11 H 4.484185 3.452678 5.426965 4.656237 3.798885 12 C 4.371186 3.091126 5.032266 4.998674 2.776443 13 C 4.938939 3.756724 5.395210 5.691070 3.177326 14 H 4.815505 3.500362 5.491502 5.434530 3.164919 15 H 5.734038 4.542599 6.090904 6.563107 3.800838 16 H 4.926321 3.915339 5.307406 5.647963 3.405801 6 7 8 9 10 6 C 0.000000 7 C 1.545856 0.000000 8 H 1.088416 2.158744 0.000000 9 H 1.085119 2.163590 1.747354 0.000000 10 H 2.165185 1.085211 3.052474 2.530969 0.000000 11 H 2.155711 1.087656 2.510727 2.417619 1.750333 12 C 2.533604 1.507485 2.720579 3.455540 2.141485 13 C 3.599293 2.511215 3.928709 4.512229 2.647328 14 H 2.828520 2.191843 2.576299 3.777339 3.074204 15 H 4.472666 3.491347 4.630672 5.448917 3.718489 16 H 3.920677 2.780815 4.493320 4.704382 2.470568 11 12 13 14 15 11 H 0.000000 12 C 2.123895 0.000000 13 C 3.181659 1.317102 0.000000 14 H 2.533039 1.078434 2.075238 0.000000 15 H 4.084911 2.094443 1.073635 2.421227 0.000000 16 H 3.499549 2.097374 1.075134 3.047530 1.820341 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 -2.590822 -0.671635 -0.148639 2 6 0 -1.360431 -0.419296 0.247030 3 1 0 -3.004165 -1.662239 -0.121755 4 1 0 -3.242848 0.096142 -0.525567 5 1 0 -0.735112 -1.220755 0.601937 6 6 0 -0.709620 0.941013 0.238144 7 6 0 0.672067 0.917930 -0.454736 8 1 0 -0.583207 1.287161 1.262278 9 1 0 -1.351787 1.658311 -0.262444 10 1 0 0.566992 0.522334 -1.459795 11 1 0 1.032667 1.940090 -0.545037 12 6 0 1.683550 0.113375 0.321218 13 6 0 2.341276 -0.931284 -0.137958 14 1 0 1.852135 0.449559 1.331950 15 1 0 3.055420 -1.462958 0.462052 16 1 0 2.193785 -1.308265 -1.133972 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824846 1.8768839 1.6236151 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 217.2632377226 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= 9.71D-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= 0.999337 0.035052 -0.007906 0.005793 Ang= 4.17 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=4723106. 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) = -231.692401986 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -0.000077961 0.000940027 -0.000736537 2 6 0.000391476 -0.001047494 -0.001353042 3 1 0.000749203 -0.000270265 0.000345896 4 1 0.000686160 0.000080319 0.000998013 5 1 -0.001381711 -0.000139671 0.000271729 6 6 -0.003342853 -0.000208920 0.001724969 7 6 0.002117615 0.003387058 -0.001999864 8 1 0.000865002 0.000046399 -0.000351801 9 1 -0.000028148 -0.000653735 -0.000578999 10 1 -0.000127234 -0.000772000 0.000527133 11 1 -0.000433492 -0.000530929 0.000270858 12 6 0.000930816 -0.001500352 0.000654851 13 6 -0.000296021 -0.000709105 -0.000654227 14 1 0.000932181 0.000466156 -0.000612819 15 1 -0.000366285 -0.000018717 0.000771355 16 1 -0.000618746 0.000931229 0.000722485 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387058 RMS 0.001065479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490041 RMS 0.000663716 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= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68986045D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09367945 RMS(Int)= 0.00379625 Iteration 2 RMS(Cart)= 0.00510206 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R2 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 R3 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 R4 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R5 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R6 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R7 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R8 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R9 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R10 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R11 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R12 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R13 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R14 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R15 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 A1 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A2 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A3 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 A4 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A5 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A6 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A7 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A8 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A9 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A10 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A11 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A12 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A13 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A14 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A15 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A16 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A17 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A18 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A19 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A20 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A21 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A22 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A23 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A24 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 D1 0.01015 0.00001 0.00008 -0.00338 -0.00328 0.00687 D2 3.14029 0.00016 -0.00610 0.01782 0.01169 -3.13121 D3 -3.12305 -0.00044 0.00270 -0.02744 -0.02471 3.13542 D4 0.00708 -0.00029 -0.00348 -0.00624 -0.00974 -0.00266 D5 -2.25940 0.00016 0.06125 0.09393 0.15515 -2.10425 D6 1.91663 0.00038 0.06208 0.09448 0.15654 2.07318 D7 -0.13076 0.00012 0.06377 0.08558 0.14935 0.01858 D8 0.87123 0.00029 0.05532 0.11414 0.16948 1.04071 D9 -1.23592 0.00051 0.05616 0.11470 0.17087 -1.06505 D10 2.99987 0.00025 0.05785 0.10580 0.16367 -3.11964 D11 0.97496 -0.00042 -0.00939 -0.02297 -0.03235 0.94261 D12 3.01577 -0.00024 -0.01085 -0.01815 -0.02900 2.98677 D13 -1.16846 -0.00021 -0.01232 -0.01607 -0.02839 -1.19685 D14 3.08749 -0.00020 -0.01118 -0.01871 -0.02989 3.05760 D15 -1.15489 -0.00002 -0.01265 -0.01389 -0.02653 -1.18142 D16 0.94406 0.00002 -0.01411 -0.01181 -0.02592 0.91814 D17 -1.16069 0.00011 -0.01305 -0.01170 -0.02475 -1.18544 D18 0.88012 0.00029 -0.01452 -0.00688 -0.02140 0.85872 D19 2.97907 0.00033 -0.01598 -0.00480 -0.02079 2.95829 D20 2.12306 -0.00014 -0.08048 -0.01249 -0.09295 2.03011 D21 -1.01444 -0.00027 -0.07206 -0.03364 -0.10572 -1.12015 D22 -0.01246 0.00021 -0.08263 -0.00355 -0.08616 -0.09862 D23 3.13323 0.00008 -0.07421 -0.02470 -0.09893 3.03431 D24 -2.06261 -0.00034 -0.08142 -0.01585 -0.09726 -2.15987 D25 1.08308 -0.00047 -0.07300 -0.03700 -0.11003 0.97305 D26 3.13620 -0.00005 0.00953 -0.01508 -0.00552 3.13068 D27 -0.01097 0.00043 0.00761 0.00938 0.01701 0.00604 D28 -0.00967 0.00009 0.00077 0.00704 0.00778 -0.00189 D29 3.12635 0.00056 -0.00115 0.03149 0.03031 -3.12653 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.252318 0.001800 NO RMS Displacement 0.093557 0.001200 NO Predicted change in Energy=-2.699217D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402628 -2.204061 -1.087437 2 6 0 -0.356054 -2.117926 -0.294528 3 1 0 -1.548184 -3.041657 -1.743047 4 1 0 -2.166587 -1.448119 -1.108886 5 1 0 0.384639 -2.897665 -0.297559 6 6 0 -0.092561 -0.980711 0.659805 7 6 0 1.250460 -0.269402 0.353578 8 1 0 -0.062387 -1.359071 1.679333 9 1 0 -0.901147 -0.259936 0.606329 10 1 0 1.264940 0.037000 -0.686166 11 1 0 1.310452 0.628648 0.963222 12 6 0 2.435866 -1.151291 0.658120 13 6 0 3.302709 -1.589827 -0.229916 14 1 0 2.555443 -1.416874 1.695612 15 1 0 4.135016 -2.208575 0.047450 16 1 0 3.225956 -1.336113 -1.271342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315843 0.000000 3 H 1.073583 2.091091 0.000000 4 H 1.074961 2.095198 1.823169 0.000000 5 H 2.073479 1.075466 2.417845 3.044370 0.000000 6 C 2.503141 1.507792 3.484256 2.765560 2.195217 7 C 3.585848 2.533371 4.462470 3.899280 2.842779 8 H 3.188301 2.135000 4.092844 3.494246 2.544642 9 H 2.626775 2.135602 3.698134 2.440304 3.070483 10 H 3.507035 2.724832 4.302185 3.762931 3.088398 11 H 4.426086 3.450050 5.382084 4.549329 3.857665 12 C 4.346186 3.104309 5.021130 4.938926 2.858440 13 C 4.822118 3.697243 5.284745 5.541288 3.198460 14 H 4.902178 3.595684 5.595003 5.492154 3.298161 15 H 5.652742 4.504983 6.016533 6.451791 3.828734 16 H 4.712849 3.794231 5.091541 5.396152 3.385229 6 7 8 9 10 6 C 0.000000 7 C 1.550303 0.000000 8 H 1.087890 2.160687 0.000000 9 H 1.084521 2.166421 1.750129 0.000000 10 H 2.165683 1.084048 3.050639 2.539812 0.000000 11 H 2.156511 1.087087 2.519628 2.410004 1.752884 12 C 2.534174 1.508529 2.706901 3.454395 2.142477 13 C 3.562370 2.509126 3.875868 4.487796 2.647118 14 H 2.876641 2.195616 2.618519 3.804347 3.074413 15 H 4.444664 3.489237 4.582891 5.428856 3.717275 16 H 3.855929 2.771430 4.418168 4.660126 2.464438 11 12 13 14 15 11 H 0.000000 12 C 2.127868 0.000000 13 C 3.211588 1.316184 0.000000 14 H 2.504108 1.077600 2.072673 0.000000 15 H 4.106901 2.092339 1.073553 2.416253 0.000000 16 H 3.538745 2.093138 1.074630 3.042848 1.823950 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 -2.541362 -0.677658 -0.181841 2 6 0 -1.354307 -0.401998 0.314499 3 1 0 -2.968844 -1.660085 -0.113460 4 1 0 -3.144194 0.067806 -0.668069 5 1 0 -0.783232 -1.173835 0.799028 6 6 0 -0.697189 0.954245 0.267192 7 6 0 0.657894 0.913338 -0.484815 8 1 0 -0.523452 1.311401 1.279990 9 1 0 -1.355933 1.666141 -0.218037 10 1 0 0.509915 0.478887 -1.466912 11 1 0 1.004409 1.934238 -0.624279 12 6 0 1.702283 0.139138 0.280382 13 6 0 2.271286 -0.974996 -0.128619 14 1 0 1.986004 0.565325 1.228585 15 1 0 3.017925 -1.478312 0.455949 16 1 0 2.025774 -1.423984 -1.073587 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254184 1.9285763 1.6586717 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 217.6819644576 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= 9.83D-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= 0.999920 0.011827 -0.003379 0.002956 Ang= 1.45 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=4723106. 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) = -231.692602751 A.U. after 12 cycles NFock= 12 Conv=0.89D-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 -0.001028631 -0.000211617 -0.000074720 2 6 0.000070212 -0.001364527 0.001526029 3 1 0.000479779 0.000259122 -0.000371303 4 1 0.000320948 0.000200243 0.000082579 5 1 0.000092692 0.000352338 -0.000620772 6 6 -0.001396984 0.000211113 0.000423694 7 6 0.000714395 0.001120460 -0.000468158 8 1 0.000121991 0.000055141 -0.000471241 9 1 -0.000056408 -0.000094068 -0.000411049 10 1 -0.000091828 -0.000435750 0.000139373 11 1 0.000248386 -0.000293565 0.000039096 12 6 0.000882045 0.000820706 0.000846547 13 6 0.000873951 0.000552566 -0.000495396 14 1 -0.000371116 -0.000575964 -0.000339242 15 1 -0.000379345 -0.000367357 0.000128223 16 1 -0.000480088 -0.000228843 0.000066341 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526029 RMS 0.000577456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497870 RMS 0.000332421 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= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74476647D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75841 0.28809 -0.04650 Iteration 1 RMS(Cart)= 0.01520199 RMS(Int)= 0.00011110 Iteration 2 RMS(Cart)= 0.00014090 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R2 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 R3 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 R4 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R5 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R6 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R7 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R8 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R9 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R10 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R11 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R12 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R13 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R14 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R15 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 A1 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A2 2.13087 -0.00031 0.00132 -0.00335 -0.00205 2.12881 A3 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 A4 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A5 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A6 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A7 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A8 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A9 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A10 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A11 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A12 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A13 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A14 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A15 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A16 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A17 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A18 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A19 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A20 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A21 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A22 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A23 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A24 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 D1 0.00687 -0.00026 0.00081 0.00055 0.00134 0.00821 D2 -3.13121 -0.00083 -0.00382 -0.02430 -0.02810 3.12388 D3 3.13542 0.00046 0.00641 0.01113 0.01752 -3.13024 D4 -0.00266 -0.00012 0.00179 -0.01372 -0.01192 -0.01457 D5 -2.10425 0.00014 -0.02753 0.03824 0.01073 -2.09352 D6 2.07318 0.00028 -0.02773 0.04055 0.01284 2.08601 D7 0.01858 0.00021 -0.02572 0.03533 0.00962 0.02821 D8 1.04071 -0.00041 -0.03195 0.01441 -0.01755 1.02316 D9 -1.06505 -0.00026 -0.03215 0.01673 -0.01544 -1.08049 D10 -3.11964 -0.00034 -0.03014 0.01150 -0.01865 -3.13829 D11 0.94261 -0.00005 0.00629 0.00589 0.01218 0.95478 D12 2.98677 0.00014 0.00524 0.00984 0.01508 3.00185 D13 -1.19685 0.00012 0.00486 0.01161 0.01646 -1.18039 D14 3.05760 -0.00016 0.00540 0.00545 0.01085 3.06845 D15 -1.18142 0.00003 0.00436 0.00940 0.01376 -1.16766 D16 0.91814 0.00001 0.00397 0.01117 0.01514 0.93328 D17 -1.18544 0.00004 0.00386 0.01033 0.01419 -1.17126 D18 0.85872 0.00023 0.00281 0.01428 0.01709 0.87581 D19 2.95829 0.00022 0.00242 0.01605 0.01847 2.97676 D20 2.03011 -0.00028 0.00938 -0.01040 -0.00103 2.02907 D21 -1.12015 0.00018 0.01383 0.00680 0.02063 -1.09952 D22 -0.09862 -0.00007 0.00738 -0.00381 0.00357 -0.09505 D23 3.03431 0.00038 0.01184 0.01339 0.02524 3.05954 D24 -2.15987 -0.00012 0.01026 -0.01021 0.00005 -2.15982 D25 0.97305 0.00033 0.01472 0.00699 0.02172 0.99477 D26 3.13068 0.00066 0.00288 0.01819 0.02107 -3.13143 D27 0.00604 -0.00015 -0.00287 0.00498 0.00210 0.00814 D28 -0.00189 0.00019 -0.00175 0.00027 -0.00148 -0.00336 D29 -3.12653 -0.00062 -0.00751 -0.01294 -0.02045 3.13621 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.051934 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390423 -2.209636 -1.083773 2 6 0 -0.352794 -2.122676 -0.279068 3 1 0 -1.520701 -3.041173 -1.750070 4 1 0 -2.152694 -1.452457 -1.113404 5 1 0 0.395676 -2.894501 -0.284264 6 6 0 -0.096244 -0.974382 0.665006 7 6 0 1.249470 -0.264203 0.357170 8 1 0 -0.069056 -1.341870 1.687984 9 1 0 -0.905654 -0.255765 0.597593 10 1 0 1.261517 0.040550 -0.682701 11 1 0 1.313018 0.632411 0.968033 12 6 0 2.433851 -1.151083 0.656377 13 6 0 3.295110 -1.588649 -0.237574 14 1 0 2.545521 -1.437678 1.688771 15 1 0 4.115821 -2.226151 0.031371 16 1 0 3.213516 -1.328320 -1.276885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315973 0.000000 3 H 1.073489 2.090811 0.000000 4 H 1.074828 2.094028 1.824494 0.000000 5 H 2.073259 1.075150 2.417147 3.043214 0.000000 6 C 2.501795 1.508533 3.483287 2.760486 2.197716 7 C 3.581908 2.534950 4.452625 3.892205 2.838815 8 H 3.190872 2.135289 4.100624 3.493072 2.552724 9 H 2.622899 2.135309 3.694360 2.432013 3.071491 10 H 3.500997 2.729188 4.286844 3.751188 3.085929 11 H 4.426706 3.452636 5.377105 4.548650 3.853423 12 C 4.332866 3.095875 5.000191 4.925378 2.842265 13 C 4.801656 3.687019 5.252572 5.519439 3.180275 14 H 4.875918 3.569572 5.561563 5.470432 3.261446 15 H 5.618055 4.480580 5.967259 6.418988 3.792862 16 H 4.691510 3.787507 5.056736 5.370135 3.373195 6 7 8 9 10 6 C 0.000000 7 C 1.552439 0.000000 8 H 1.087323 2.161237 0.000000 9 H 1.084481 2.168510 1.751706 0.000000 10 H 2.165621 1.083674 3.049861 2.534479 0.000000 11 H 2.158617 1.086788 2.515202 2.418386 1.754387 12 C 2.536273 1.509582 2.713882 3.457939 2.141841 13 C 3.562761 2.508490 3.884108 4.485589 2.643469 14 H 2.870829 2.197715 2.616332 3.807650 3.075337 15 H 4.439585 3.488747 4.586886 5.423859 3.714147 16 H 3.853664 2.767663 4.423338 4.650979 2.457063 11 12 13 14 15 11 H 0.000000 12 C 2.129376 0.000000 13 C 3.211742 1.316200 0.000000 14 H 2.514715 1.077239 2.072554 0.000000 15 H 4.111499 2.091753 1.073456 2.415473 0.000000 16 H 3.534970 2.092079 1.074522 3.041922 1.825319 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 -2.529696 -0.685347 -0.183517 2 6 0 -1.349923 -0.399057 0.324380 3 1 0 -2.943238 -1.674512 -0.129548 4 1 0 -3.131665 0.055534 -0.677465 5 1 0 -0.771075 -1.168730 0.802382 6 6 0 -0.700202 0.961094 0.264998 7 6 0 0.658650 0.918990 -0.484545 8 1 0 -0.529129 1.328352 1.274020 9 1 0 -1.362287 1.662969 -0.230092 10 1 0 0.510451 0.484709 -1.466271 11 1 0 1.008353 1.938944 -0.620596 12 6 0 1.698722 0.137952 0.281658 13 6 0 2.262816 -0.977011 -0.131909 14 1 0 1.967617 0.547086 1.241214 15 1 0 2.992112 -1.496254 0.460393 16 1 0 2.016654 -1.417825 -1.080426 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605437 1.9414715 1.6660453 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 217.7723565416 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= 9.81D-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 -0.000087 0.000300 -0.000277 Ang= -0.05 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=4723133. 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) = -231.692651965 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000258343 0.000076559 -0.000404061 2 6 0.000791473 0.000457157 -0.000371313 3 1 -0.000140494 -0.000096576 0.000139081 4 1 -0.000062587 -0.000076928 0.000098462 5 1 -0.000173836 -0.000059334 0.000192285 6 6 -0.000554603 -0.000619526 0.000655913 7 6 0.000525113 0.000303743 -0.000149709 8 1 -0.000032603 0.000209990 0.000008992 9 1 0.000084118 -0.000060674 -0.000095793 10 1 0.000029398 -0.000038563 0.000013018 11 1 0.000033470 -0.000081797 -0.000034120 12 6 -0.000580835 -0.000193392 0.000173351 13 6 0.000062648 -0.000292479 -0.000365268 14 1 0.000046926 0.000185657 0.000059014 15 1 0.000120215 0.000159369 0.000019721 16 1 0.000109940 0.000126794 0.000060426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791473 RMS 0.000276753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472057 RMS 0.000133907 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= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85423168D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77499 0.22126 -0.06471 0.06846 Iteration 1 RMS(Cart)= 0.01419558 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R2 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 R3 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 R4 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R5 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R6 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R7 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R8 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R9 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R10 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R11 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R12 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R13 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R14 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R15 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 A1 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A2 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A3 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 A4 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A5 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A6 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A7 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A8 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A9 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A10 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A11 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A12 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A13 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A14 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A15 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A16 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A17 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A18 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A19 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A20 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A21 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A22 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A23 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A24 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 D1 0.00821 0.00007 -0.00031 -0.00114 -0.00144 0.00676 D2 3.12388 0.00031 0.00774 0.00027 0.00801 3.13189 D3 -3.13024 -0.00024 -0.00450 -0.00201 -0.00650 -3.13675 D4 -0.01457 0.00000 0.00355 -0.00059 0.00295 -0.01162 D5 -2.09352 -0.00009 -0.01765 -0.00171 -0.01937 -2.11289 D6 2.08601 -0.00012 -0.01833 -0.00268 -0.02101 2.06500 D7 0.02821 -0.00019 -0.01799 -0.00318 -0.02117 0.00704 D8 1.02316 0.00014 -0.00993 -0.00035 -0.01028 1.01288 D9 -1.08049 0.00011 -0.01061 -0.00132 -0.01193 -1.09241 D10 -3.13829 0.00004 -0.01026 -0.00182 -0.01208 3.13281 D11 0.95478 -0.00011 -0.00037 0.00010 -0.00027 0.95451 D12 3.00185 -0.00008 -0.00069 0.00106 0.00037 3.00222 D13 -1.18039 -0.00012 -0.00065 0.00040 -0.00025 -1.18064 D14 3.06845 0.00005 0.00035 0.00171 0.00205 3.07050 D15 -1.16766 0.00008 0.00003 0.00267 0.00270 -1.16497 D16 0.93328 0.00004 0.00007 0.00201 0.00207 0.93536 D17 -1.17126 0.00003 0.00002 0.00203 0.00206 -1.16920 D18 0.87581 0.00005 -0.00029 0.00299 0.00270 0.87852 D19 2.97676 0.00002 -0.00025 0.00233 0.00208 2.97884 D20 2.02907 0.00015 0.01984 -0.00074 0.01910 2.04817 D21 -1.09952 -0.00003 0.01300 -0.00087 0.01213 -1.08739 D22 -0.09505 0.00010 0.01930 -0.00079 0.01851 -0.07655 D23 3.05954 -0.00008 0.01245 -0.00092 0.01154 3.07108 D24 -2.15982 0.00013 0.01984 -0.00052 0.01932 -2.14050 D25 0.99477 -0.00006 0.01300 -0.00064 0.01235 1.00712 D26 -3.13143 -0.00027 -0.00700 -0.00021 -0.00721 -3.13865 D27 0.00814 0.00006 -0.00236 0.00032 -0.00204 0.00610 D28 -0.00336 -0.00008 0.00012 -0.00008 0.00003 -0.00333 D29 3.13621 0.00024 0.00476 0.00044 0.00521 3.14142 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.045857 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.397219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402700 -2.212580 -1.078154 2 6 0 -0.355560 -2.120021 -0.285677 3 1 0 -1.538398 -3.046369 -1.740542 4 1 0 -2.169786 -1.459979 -1.097502 5 1 0 0.394595 -2.890034 -0.296340 6 6 0 -0.096955 -0.972561 0.659117 7 6 0 1.252987 -0.267684 0.354193 8 1 0 -0.075178 -1.338032 1.682791 9 1 0 -0.903067 -0.250855 0.587212 10 1 0 1.269321 0.036729 -0.685681 11 1 0 1.319342 0.628576 0.965052 12 6 0 2.433493 -1.158500 0.656422 13 6 0 3.306917 -1.582671 -0.232774 14 1 0 2.535082 -1.454544 1.687175 15 1 0 4.128058 -2.218556 0.038646 16 1 0 3.237783 -1.308501 -1.269373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316468 0.000000 3 H 1.073488 2.091378 0.000000 4 H 1.074805 2.094310 1.824496 0.000000 5 H 2.073751 1.075066 2.417978 3.043512 0.000000 6 C 2.502144 1.508700 3.483791 2.760420 2.198004 7 C 3.589834 2.535352 4.461035 3.904403 2.834916 8 H 3.185900 2.136582 4.096173 3.483143 2.558584 9 H 2.621343 2.134356 3.692829 2.429984 3.070806 10 H 3.514701 2.729800 4.301339 3.773220 3.079395 11 H 4.433550 3.453173 5.384435 4.559628 3.850569 12 C 4.340071 3.096916 5.008533 4.935314 2.839555 13 C 4.826173 3.702064 5.281369 5.545907 3.192939 14 H 4.871118 3.562417 5.556653 5.467197 3.252176 15 H 5.642389 4.496412 5.996624 6.444308 3.808129 16 H 4.731596 3.812917 5.104321 5.412420 3.395844 6 7 8 9 10 6 C 0.000000 7 C 1.553118 0.000000 8 H 1.087176 2.162138 0.000000 9 H 1.084364 2.168675 1.751469 0.000000 10 H 2.166531 1.083638 3.050787 2.534212 0.000000 11 H 2.159429 1.086662 2.515429 2.419765 1.754338 12 C 2.537272 1.509467 2.716449 3.458502 2.141287 13 C 3.571281 2.508455 3.894586 4.491110 2.641851 14 H 2.866502 2.197555 2.612863 3.805214 3.075141 15 H 4.448395 3.488768 4.598448 5.430008 3.712592 16 H 3.866834 2.767432 4.437550 4.659631 2.454624 11 12 13 14 15 11 H 0.000000 12 C 2.128433 0.000000 13 C 3.205442 1.316609 0.000000 14 H 2.517713 1.077225 2.073246 0.000000 15 H 4.105275 2.092108 1.073448 2.416388 0.000000 16 H 3.524959 2.092384 1.074471 3.042416 1.825296 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 -2.539479 -0.683180 -0.180813 2 6 0 -1.352892 -0.402789 0.315656 3 1 0 -2.956458 -1.670821 -0.125403 4 1 0 -3.145453 0.062645 -0.662213 5 1 0 -0.772506 -1.175553 0.786565 6 6 0 -0.703110 0.957744 0.261730 7 6 0 0.660131 0.916549 -0.481272 8 1 0 -0.538103 1.325727 1.271340 9 1 0 -1.362985 1.658635 -0.237430 10 1 0 0.517436 0.483461 -1.464300 11 1 0 1.011111 1.936370 -0.613980 12 6 0 1.696874 0.134878 0.288562 13 6 0 2.278013 -0.968604 -0.133415 14 1 0 1.952641 0.536438 1.254868 15 1 0 3.008777 -1.485878 0.458786 16 1 0 2.048316 -1.398607 -1.090924 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142153 1.9282356 1.6583026 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 217.6359199335 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= 9.80D-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= 0.999999 -0.001202 0.000505 -0.000613 Ang= -0.17 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=4723103. 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) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -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 0.000166671 0.000007252 0.000150774 2 6 -0.000129125 0.000057752 -0.000057617 3 1 -0.000003346 -0.000000278 0.000012814 4 1 0.000017696 0.000014846 -0.000032117 5 1 0.000020035 0.000008115 -0.000013842 6 6 -0.000128472 -0.000100256 -0.000085788 7 6 0.000176400 -0.000065593 -0.000010976 8 1 0.000051595 0.000001372 -0.000002008 9 1 0.000027327 0.000040983 0.000025118 10 1 -0.000049460 0.000004696 0.000001840 11 1 -0.000052844 0.000020949 0.000036911 12 6 -0.000001893 -0.000043795 -0.000193761 13 6 -0.000110089 0.000039729 0.000147159 14 1 0.000006648 0.000011083 0.000019113 15 1 0.000014470 0.000013899 -0.000003713 16 1 -0.000005615 -0.000010752 0.000006094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193761 RMS 0.000069894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224667 RMS 0.000045247 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= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66222870D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80359 0.14882 0.05456 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224944 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R2 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 R3 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 R4 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R5 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R6 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R7 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R8 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R9 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R10 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R11 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R12 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R13 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R14 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R15 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 A1 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A2 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A3 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 A4 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A5 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A6 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A7 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A8 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A9 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A10 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A11 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A12 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A13 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A14 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A15 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A16 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A17 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A18 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A19 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A20 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A21 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A22 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A23 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A24 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 D1 0.00676 0.00001 0.00020 0.00031 0.00051 0.00727 D2 3.13189 0.00001 -0.00001 -0.00011 -0.00011 3.13178 D3 -3.13675 0.00004 0.00021 0.00099 0.00120 -3.13555 D4 -0.01162 0.00003 0.00000 0.00057 0.00058 -0.01104 D5 -2.11289 0.00001 0.00289 0.00028 0.00317 -2.10972 D6 2.06500 0.00004 0.00310 0.00061 0.00371 2.06871 D7 0.00704 -0.00001 0.00319 -0.00002 0.00317 0.01021 D8 1.01288 0.00000 0.00269 -0.00012 0.00257 1.01545 D9 -1.09241 0.00003 0.00291 0.00021 0.00311 -1.08930 D10 3.13281 -0.00002 0.00300 -0.00043 0.00257 3.13538 D11 0.95451 0.00003 -0.00052 0.00047 -0.00005 0.95446 D12 3.00222 0.00000 -0.00073 0.00050 -0.00023 3.00199 D13 -1.18064 0.00001 -0.00063 0.00031 -0.00032 -1.18096 D14 3.07050 0.00001 -0.00086 0.00050 -0.00036 3.07015 D15 -1.16497 -0.00001 -0.00106 0.00053 -0.00053 -1.16550 D16 0.93536 -0.00001 -0.00097 0.00034 -0.00063 0.93473 D17 -1.16920 0.00000 -0.00093 0.00052 -0.00042 -1.16962 D18 0.87852 -0.00002 -0.00114 0.00054 -0.00060 0.87792 D19 2.97884 -0.00002 -0.00104 0.00035 -0.00069 2.97815 D20 2.04817 0.00000 -0.00240 0.00035 -0.00205 2.04612 D21 -1.08739 -0.00001 -0.00235 -0.00034 -0.00270 -1.09009 D22 -0.07655 0.00003 -0.00240 0.00047 -0.00193 -0.07848 D23 3.07108 0.00001 -0.00236 -0.00022 -0.00258 3.06850 D24 -2.14050 -0.00003 -0.00250 0.00003 -0.00247 -2.14297 D25 1.00712 -0.00004 -0.00246 -0.00066 -0.00311 1.00401 D26 -3.13865 -0.00002 0.00014 -0.00083 -0.00069 -3.13933 D27 0.00610 -0.00002 0.00024 -0.00068 -0.00044 0.00566 D28 -0.00333 -0.00001 0.00010 -0.00012 -0.00002 -0.00335 D29 3.14142 0.00000 0.00019 0.00004 0.00023 -3.14154 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006467 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.285101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400868 -2.211771 -1.079123 2 6 0 -0.355288 -2.120356 -0.284756 3 1 0 -1.536302 -3.045510 -1.741619 4 1 0 -2.166712 -1.457964 -1.100570 5 1 0 0.394196 -2.891045 -0.294167 6 6 0 -0.097002 -0.973184 0.660113 7 6 0 1.252412 -0.267584 0.354401 8 1 0 -0.073909 -1.338964 1.683648 9 1 0 -0.903387 -0.251672 0.589209 10 1 0 1.267678 0.036870 -0.685474 11 1 0 1.318294 0.628683 0.965375 12 6 0 2.433271 -1.157791 0.656140 13 6 0 3.305259 -1.583612 -0.233457 14 1 0 2.536783 -1.451466 1.687401 15 1 0 4.127149 -2.218538 0.037960 16 1 0 3.234360 -1.311676 -1.270514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316288 0.000000 3 H 1.073483 2.091209 0.000000 4 H 1.074802 2.094175 1.824462 0.000000 5 H 2.073602 1.075071 2.417810 3.043396 0.000000 6 C 2.501821 1.508474 3.483452 2.760202 2.197753 7 C 3.588140 2.534952 4.459495 3.901839 2.835440 8 H 3.186772 2.136437 4.096749 3.485090 2.557309 9 H 2.621603 2.134527 3.693084 2.430325 3.070889 10 H 3.511764 2.729142 4.298699 3.768537 3.080385 11 H 4.431928 3.452668 5.382957 4.557136 3.850829 12 C 4.338506 3.096429 5.007019 4.933150 2.839907 13 C 4.822589 3.700044 5.277538 5.541672 3.191763 14 H 4.872044 3.563831 5.557804 5.467695 3.254178 15 H 5.639760 4.495111 5.993786 6.441072 3.807559 16 H 4.725690 3.809364 5.097778 5.405725 3.393257 6 7 8 9 10 6 C 0.000000 7 C 1.553142 0.000000 8 H 1.087176 2.161915 0.000000 9 H 1.084372 2.168607 1.751580 0.000000 10 H 2.166372 1.083634 3.050493 2.534087 0.000000 11 H 2.159219 1.086703 2.515109 2.419171 1.754453 12 C 2.537002 1.509286 2.715611 3.458152 2.141436 13 C 3.570220 2.508324 3.892803 4.490383 2.642350 14 H 2.867211 2.197288 2.613117 3.805299 3.075111 15 H 4.447633 3.488620 4.596828 5.429431 3.713057 16 H 3.865214 2.767417 4.435365 4.658661 2.455338 11 12 13 14 15 11 H 0.000000 12 C 2.128448 0.000000 13 C 3.206162 1.316461 0.000000 14 H 2.516557 1.077247 2.073093 0.000000 15 H 4.105659 2.092022 1.073453 2.416262 0.000000 16 H 3.526401 2.092229 1.074460 3.042272 1.825261 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 -2.537829 -0.683556 -0.181271 2 6 0 -1.352444 -0.402183 0.317031 3 1 0 -2.954657 -1.671221 -0.125247 4 1 0 -3.142830 0.061234 -0.665483 5 1 0 -0.772564 -1.174215 0.789770 6 6 0 -0.702876 0.958171 0.262333 7 6 0 0.659690 0.916514 -0.481931 8 1 0 -0.536471 1.326148 1.271716 9 1 0 -1.362860 1.659353 -0.236293 10 1 0 0.515758 0.483097 -1.464630 11 1 0 1.010322 1.936415 -0.615288 12 6 0 1.696837 0.135297 0.287464 13 6 0 2.276028 -0.969595 -0.133035 14 1 0 1.955198 0.539011 1.252205 15 1 0 3.007738 -1.486049 0.458724 16 1 0 2.043924 -1.401660 -1.089022 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080435 1.9301992 1.6595863 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 217.6660760896 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= 9.80D-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 0.000272 -0.000082 0.000049 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4723103. 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) = -231.692661198 A.U. after 9 cycles NFock= 9 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 -0.000002804 0.000001956 -0.000033054 2 6 0.000017708 0.000018354 0.000014601 3 1 -0.000004414 0.000000515 -0.000000501 4 1 -0.000011734 -0.000008258 0.000008751 5 1 -0.000003829 -0.000008540 0.000010898 6 6 -0.000052112 -0.000030137 -0.000002269 7 6 0.000050741 -0.000004001 -0.000006813 8 1 0.000006077 0.000003303 -0.000001924 9 1 0.000011224 0.000004574 0.000006962 10 1 -0.000010903 0.000001504 0.000003142 11 1 -0.000004622 0.000002811 0.000002014 12 6 -0.000004138 0.000041950 0.000000318 13 6 0.000019499 -0.000006850 0.000003272 14 1 -0.000005316 -0.000007965 0.000004753 15 1 -0.000005818 -0.000006651 -0.000004591 16 1 0.000000443 -0.000002564 -0.000005558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052112 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043618 RMS 0.000009141 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= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47929123D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86988 0.10226 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049251 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R2 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R3 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R4 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R5 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R6 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R7 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R8 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R9 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R10 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R11 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R12 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R13 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 A1 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A2 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A3 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 A4 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A5 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A6 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A7 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A8 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A9 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A10 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A11 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A12 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A13 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A14 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A15 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A16 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A17 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A18 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A19 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A20 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A21 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A22 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A23 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A24 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 D1 0.00727 0.00000 -0.00005 0.00000 -0.00005 0.00722 D2 3.13178 0.00000 -0.00002 0.00017 0.00015 3.13192 D3 -3.13555 -0.00002 -0.00016 -0.00036 -0.00051 -3.13606 D4 -0.01104 -0.00001 -0.00013 -0.00018 -0.00032 -0.01136 D5 -2.10972 0.00000 0.00065 0.00015 0.00080 -2.10892 D6 2.06871 0.00000 0.00062 0.00026 0.00088 2.06959 D7 0.01021 0.00000 0.00069 0.00007 0.00075 0.01096 D8 1.01545 0.00000 0.00068 0.00031 0.00099 1.01644 D9 -1.08930 0.00001 0.00064 0.00042 0.00107 -1.08823 D10 3.13538 0.00000 0.00071 0.00023 0.00094 3.13632 D11 0.95446 0.00000 -0.00017 -0.00028 -0.00045 0.95401 D12 3.00199 0.00000 -0.00017 -0.00038 -0.00055 3.00145 D13 -1.18096 0.00000 -0.00014 -0.00045 -0.00059 -1.18155 D14 3.07015 0.00001 -0.00018 -0.00028 -0.00046 3.06969 D15 -1.16550 0.00000 -0.00018 -0.00037 -0.00055 -1.16605 D16 0.93473 0.00000 -0.00015 -0.00044 -0.00059 0.93414 D17 -1.16962 0.00000 -0.00017 -0.00036 -0.00053 -1.17015 D18 0.87792 -0.00001 -0.00017 -0.00046 -0.00063 0.87729 D19 2.97815 -0.00001 -0.00014 -0.00053 -0.00067 2.97748 D20 2.04612 0.00000 -0.00061 0.00003 -0.00057 2.04554 D21 -1.09009 0.00000 -0.00049 0.00047 -0.00002 -1.09011 D22 -0.07848 0.00000 -0.00060 0.00002 -0.00058 -0.07906 D23 3.06850 0.00001 -0.00049 0.00046 -0.00003 3.06847 D24 -2.14297 -0.00001 -0.00058 -0.00010 -0.00068 -2.14365 D25 1.00401 0.00000 -0.00046 0.00033 -0.00013 1.00388 D26 -3.13933 0.00001 0.00016 0.00038 0.00054 -3.13880 D27 0.00566 0.00000 0.00017 0.00007 0.00023 0.00589 D28 -0.00335 0.00000 0.00004 -0.00007 -0.00003 -0.00338 D29 -3.14154 -0.00001 0.00004 -0.00038 -0.00034 3.14131 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001577 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610468D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0748 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5085 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5531 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0844 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.7758 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9606 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2635 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9143 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.5298 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5492 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.775 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7234 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.738 -DE/DX = 0.0 ! ! A10 A(7,6,8) 108.6453 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3261 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.5309 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.1939 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.4634 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.8673 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.8754 -DE/DX = 0.0 ! ! A17 A(10,7,12) 110.2758 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.064 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.0243 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.3003 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6747 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8438 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7797 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3762 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.4166 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.4375 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.6537 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -0.6328 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -120.8781 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 118.5284 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 0.5848 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 58.1812 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -62.4122 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 179.6441 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) 54.6864 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) 172.0016 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) -67.664 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 175.9065 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) -66.7783 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) 53.556 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -67.0142 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) 50.301 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) 170.6354 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) 117.2339 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) -62.4575 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) -4.4965 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) 175.8121 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) -122.7829 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) 57.5257 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) -179.8706 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) 0.3243 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1917 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400868 -2.211771 -1.079123 2 6 0 -0.355288 -2.120356 -0.284756 3 1 0 -1.536302 -3.045510 -1.741619 4 1 0 -2.166712 -1.457964 -1.100570 5 1 0 0.394196 -2.891045 -0.294167 6 6 0 -0.097002 -0.973184 0.660113 7 6 0 1.252412 -0.267584 0.354401 8 1 0 -0.073909 -1.338964 1.683648 9 1 0 -0.903387 -0.251672 0.589209 10 1 0 1.267678 0.036870 -0.685474 11 1 0 1.318294 0.628683 0.965375 12 6 0 2.433271 -1.157791 0.656140 13 6 0 3.305259 -1.583612 -0.233457 14 1 0 2.536783 -1.451466 1.687401 15 1 0 4.127149 -2.218538 0.037960 16 1 0 3.234360 -1.311676 -1.270514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316288 0.000000 3 H 1.073483 2.091209 0.000000 4 H 1.074802 2.094175 1.824462 0.000000 5 H 2.073602 1.075071 2.417810 3.043396 0.000000 6 C 2.501821 1.508474 3.483452 2.760202 2.197753 7 C 3.588140 2.534952 4.459495 3.901839 2.835440 8 H 3.186772 2.136437 4.096749 3.485090 2.557309 9 H 2.621603 2.134527 3.693084 2.430325 3.070889 10 H 3.511764 2.729142 4.298699 3.768537 3.080385 11 H 4.431928 3.452668 5.382957 4.557136 3.850829 12 C 4.338506 3.096429 5.007019 4.933150 2.839907 13 C 4.822589 3.700044 5.277538 5.541672 3.191763 14 H 4.872044 3.563831 5.557804 5.467695 3.254178 15 H 5.639760 4.495111 5.993786 6.441072 3.807559 16 H 4.725690 3.809364 5.097778 5.405725 3.393257 6 7 8 9 10 6 C 0.000000 7 C 1.553142 0.000000 8 H 1.087176 2.161915 0.000000 9 H 1.084372 2.168607 1.751580 0.000000 10 H 2.166372 1.083634 3.050493 2.534087 0.000000 11 H 2.159219 1.086703 2.515109 2.419171 1.754453 12 C 2.537002 1.509286 2.715611 3.458152 2.141436 13 C 3.570220 2.508324 3.892803 4.490383 2.642350 14 H 2.867211 2.197288 2.613117 3.805299 3.075111 15 H 4.447633 3.488620 4.596828 5.429431 3.713057 16 H 3.865214 2.767417 4.435365 4.658661 2.455338 11 12 13 14 15 11 H 0.000000 12 C 2.128448 0.000000 13 C 3.206162 1.316461 0.000000 14 H 2.516557 1.077247 2.073093 0.000000 15 H 4.105659 2.092022 1.073453 2.416262 0.000000 16 H 3.526401 2.092229 1.074460 3.042272 1.825261 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 -2.537829 -0.683556 -0.181271 2 6 0 -1.352444 -0.402183 0.317031 3 1 0 -2.954657 -1.671221 -0.125247 4 1 0 -3.142830 0.061234 -0.665483 5 1 0 -0.772564 -1.174215 0.789770 6 6 0 -0.702876 0.958171 0.262333 7 6 0 0.659690 0.916514 -0.481931 8 1 0 -0.536471 1.326148 1.271716 9 1 0 -1.362860 1.659353 -0.236293 10 1 0 0.515758 0.483097 -1.464630 11 1 0 1.010322 1.936415 -0.615288 12 6 0 1.696837 0.135297 0.287464 13 6 0 2.276028 -0.969595 -0.133035 14 1 0 1.955198 0.539011 1.252205 15 1 0 3.007738 -1.486049 0.458724 16 1 0 2.043924 -1.401660 -1.089022 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080435 1.9301992 1.6595863 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195736 0.544566 0.396780 0.399802 -0.038967 -0.080368 2 C 0.544566 5.290744 -0.051777 -0.054823 0.394983 0.265666 3 H 0.396780 -0.051777 0.467845 -0.021970 -0.001941 0.002671 4 H 0.399802 -0.054823 -0.021970 0.472544 0.002189 -0.001841 5 H -0.038967 0.394983 -0.001941 0.002189 0.441859 -0.039525 6 C -0.080368 0.265666 0.002671 -0.001841 -0.039525 5.462642 7 C 0.000544 -0.090468 -0.000070 0.000013 -0.001729 0.248828 8 H 0.000662 -0.048376 -0.000066 0.000083 -0.000046 0.383749 9 H 0.001973 -0.050619 0.000058 0.002397 0.002173 0.393969 10 H 0.000861 -0.000313 -0.000011 0.000046 0.000339 -0.041343 11 H -0.000026 0.004086 0.000001 -0.000001 0.000020 -0.044838 12 C 0.000198 -0.000178 0.000001 -0.000001 0.004264 -0.091484 13 C 0.000054 0.000108 0.000000 0.000000 0.001674 0.000618 14 H 0.000000 0.000154 0.000000 0.000000 0.000078 0.000039 15 H 0.000000 0.000002 0.000000 0.000000 0.000035 -0.000071 16 H 0.000004 0.000066 0.000000 0.000000 0.000050 0.000001 7 8 9 10 11 12 1 C 0.000544 0.000662 0.001973 0.000861 -0.000026 0.000198 2 C -0.090468 -0.048376 -0.050619 -0.000313 0.004086 -0.000178 3 H -0.000070 -0.000066 0.000058 -0.000011 0.000001 0.000001 4 H 0.000013 0.000083 0.002397 0.000046 -0.000001 -0.000001 5 H -0.001729 -0.000046 0.002173 0.000339 0.000020 0.004264 6 C 0.248828 0.383749 0.393969 -0.041343 -0.044838 -0.091484 7 C 5.455954 -0.048720 -0.037506 0.388738 0.386859 0.270173 8 H -0.048720 0.514265 -0.023284 0.003157 -0.000460 -0.001454 9 H -0.037506 -0.023284 0.491677 -0.000747 -0.002191 0.003526 10 H 0.388738 0.003157 -0.000747 0.489429 -0.021919 -0.048867 11 H 0.386859 -0.000460 -0.002191 -0.021919 0.503814 -0.048694 12 C 0.270173 -0.001454 0.003526 -0.048867 -0.048694 5.288933 13 C -0.078910 0.000180 -0.000048 0.001851 0.001058 0.541972 14 H -0.040623 0.001978 -0.000037 0.002209 -0.000653 0.397754 15 H 0.002580 0.000000 0.000001 0.000054 -0.000063 -0.051580 16 H -0.001787 0.000006 0.000000 0.002248 0.000055 -0.054382 13 14 15 16 1 C 0.000054 0.000000 0.000000 0.000004 2 C 0.000108 0.000154 0.000002 0.000066 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.001674 0.000078 0.000035 0.000050 6 C 0.000618 0.000039 -0.000071 0.000001 7 C -0.078910 -0.040623 0.002580 -0.001787 8 H 0.000180 0.001978 0.000000 0.000006 9 H -0.000048 -0.000037 0.000001 0.000000 10 H 0.001851 0.002209 0.000054 0.002248 11 H 0.001058 -0.000653 -0.000063 0.000055 12 C 0.541972 0.397754 -0.051580 -0.054382 13 C 5.195653 -0.041053 0.395994 0.399413 14 H -0.041053 0.460386 -0.002096 0.002299 15 H 0.395994 -0.002096 0.466345 -0.021368 16 H 0.399413 0.002299 -0.021368 0.464950 Mulliken charges: 1 1 C -0.421820 2 C -0.203821 3 H 0.208478 4 H 0.201564 5 H 0.234545 6 C -0.458712 7 C -0.453875 8 H 0.218325 9 H 0.218661 10 H 0.224268 11 H 0.222954 12 C -0.210180 13 C -0.418563 14 H 0.219565 15 H 0.210167 16 H 0.208445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011778 2 C 0.030724 6 C -0.021726 7 C -0.006653 12 C 0.009385 13 C 0.000049 Electronic spatial extent (au): = 772.0314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= -0.8906 XZ= 2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= -0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= 4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= -11.2331 XXXZ= 30.2735 YYYX= 2.8125 YYYZ= -1.4230 ZZZX= 2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= -0.0228 ZZXY= -3.3569 N-N= 2.176660760896D+02 E-N=-9.735491314580D+02 KE= 2.312812570217D+02 1\1\GINC-CX1-29-10-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\10-Mar-2014\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,-1.4008683 032,-2.2117707145,-1.0791230578\C,-0.3552879866,-2.1203556284,-0.28475 62997\H,-1.536302298,-3.0455102838,-1.7416192572\H,-2.1667117612,-1.45 79642421,-1.1005698794\H,0.3941963913,-2.8910447642,-0.2941666353\C,-0 .0970024122,-0.9731840909,0.6601133248\C,1.2524116665,-0.2675841015,0. 3544005462\H,-0.0739089615,-1.3389636093,1.6836477079\H,-0.9033866431, -0.2516724844,0.5892085858\H,1.267678353,0.0368695124,-0.6854737621\H, 1.3182936145,0.6286826999,0.9653749976\C,2.4332705898,-1.1577912967,0. 6561398003\C,3.3052585785,-1.5836121543,-0.2334571123\H,2.5367826302,- 1.4514661345,1.6874013661\H,4.1271490117,-2.2185380544,0.0379600443\H, 3.2343603202,-1.3116758332,-1.2705143591\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-231.6926612\RMSD=3.905e-09\RMSF=1.556e-05\Dipole=0.0278648, 0.0833853,0.1012592\Quadrupole=-0.4726236,-0.2118936,0.6845172,-1.7828 293,0.3806319,0.4256488\PG=C01 [X(C6H10)]\\@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 0 minutes 57.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:21:09 2014.