Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64134/Gau-4651.inp -scrdir=/home/scan-user-1/run/64134/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 4652. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2784731.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=3/1; 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; ---------------- hexadiene_gauche ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.70085 -1.3508 -0.17118 C -1.5689 -2.09238 -0.09833 C -0.35067 0.65755 0.16224 C -1.10204 0.65032 1.29005 C -2.63518 0.75979 1.1946 C -3.24485 -0.65035 1.0878 H 0.71456 0.58149 0.22856 H -1.05314 -2.19122 0.83394 H -1.19092 -2.57906 -0.97307 H -3.21661 -1.25196 -1.10345 H -0.63006 0.56855 2.24684 H -3.01315 1.24647 2.06934 H -2.89883 1.32895 0.32774 H -2.9812 -1.2195 1.95466 H -4.31008 -0.57428 1.02147 H -0.82266 0.73932 -0.79455 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(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(3,16) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,11) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.54 estimate D2E/DX2 ! ! R12 R(5,12) 1.07 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,14) 1.07 estimate D2E/DX2 ! ! R15 R(6,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A6 A(8,2,9) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,3,16) 120.0 estimate D2E/DX2 ! ! A9 A(7,3,16) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A14 A(4,5,12) 109.4712 estimate D2E/DX2 ! ! A15 A(4,5,13) 109.4712 estimate D2E/DX2 ! ! A16 A(6,5,12) 109.4712 estimate D2E/DX2 ! ! A17 A(6,5,13) 109.4712 estimate D2E/DX2 ! ! A18 A(12,5,13) 109.4712 estimate D2E/DX2 ! ! A19 A(1,6,5) 109.4712 estimate D2E/DX2 ! ! A20 A(1,6,14) 109.4712 estimate D2E/DX2 ! ! A21 A(1,6,15) 109.4712 estimate D2E/DX2 ! ! A22 A(5,6,14) 109.4712 estimate D2E/DX2 ! ! A23 A(5,6,15) 109.4712 estimate D2E/DX2 ! ! A24 A(14,6,15) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,8) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -180.0 estimate D2E/DX2 ! ! D3 D(10,1,2,8) 179.9998 estimate D2E/DX2 ! ! D4 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 90.0 estimate D2E/DX2 ! ! D6 D(2,1,6,14) -30.0 estimate D2E/DX2 ! ! D7 D(2,1,6,15) -150.0 estimate D2E/DX2 ! ! D8 D(10,1,6,5) -90.0 estimate D2E/DX2 ! ! D9 D(10,1,6,14) 150.0 estimate D2E/DX2 ! ! D10 D(10,1,6,15) 30.0 estimate D2E/DX2 ! ! D11 D(7,3,4,5) 179.9999 estimate D2E/DX2 ! ! D12 D(7,3,4,11) -0.0001 estimate D2E/DX2 ! ! D13 D(16,3,4,5) -0.0001 estimate D2E/DX2 ! ! D14 D(16,3,4,11) 179.9999 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 90.0 estimate D2E/DX2 ! ! D16 D(3,4,5,12) -150.0 estimate D2E/DX2 ! ! D17 D(3,4,5,13) -30.0 estimate D2E/DX2 ! ! D18 D(11,4,5,6) -90.0 estimate D2E/DX2 ! ! D19 D(11,4,5,12) 30.0 estimate D2E/DX2 ! ! D20 D(11,4,5,13) 150.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) -60.0 estimate D2E/DX2 ! ! D22 D(4,5,6,14) 60.0 estimate D2E/DX2 ! ! D23 D(4,5,6,15) 180.0 estimate D2E/DX2 ! ! D24 D(12,5,6,1) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,14) -60.0 estimate D2E/DX2 ! ! D26 D(12,5,6,15) 60.0 estimate D2E/DX2 ! ! D27 D(13,5,6,1) 60.0 estimate D2E/DX2 ! ! D28 D(13,5,6,14) -180.0 estimate D2E/DX2 ! ! D29 D(13,5,6,15) -60.0 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 -2.700850 -1.350798 -0.171181 2 6 0 -1.568898 -2.092381 -0.098326 3 6 0 -0.350674 0.657552 0.162242 4 6 0 -1.102044 0.650321 1.290054 5 6 0 -2.635179 0.759794 1.194598 6 6 0 -3.244852 -0.650345 1.087797 7 1 0 0.714556 0.581491 0.228565 8 1 0 -1.053139 -2.191219 0.833942 9 1 0 -1.190923 -2.579059 -0.973071 10 1 0 -3.216608 -1.251959 -1.103450 11 1 0 -0.630058 0.568550 2.246841 12 1 0 -3.013154 1.246472 2.069343 13 1 0 -2.898830 1.328950 0.327737 14 1 0 -2.981200 -1.219501 1.954659 15 1 0 -4.310082 -0.574283 1.021475 16 1 0 -0.822660 0.739323 -0.794546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 3.109335 3.018957 0.000000 4 C 2.948875 3.109335 1.355200 0.000000 5 C 2.514809 3.308098 2.509019 1.540000 0.000000 6 C 1.540000 2.509019 3.308098 2.514809 1.540000 7 H 3.944431 3.531376 1.070000 2.105120 3.490808 8 H 2.105120 1.070000 3.010006 2.878329 3.367700 9 H 2.105120 1.070000 3.531374 3.944430 4.234691 10 H 1.070000 2.105120 3.669030 3.717379 3.109057 11 H 3.717379 3.669030 2.105120 1.070000 2.272510 12 H 3.444314 4.234691 3.327561 2.148263 1.070000 13 H 2.732978 3.695370 2.640315 2.148263 1.070000 14 H 2.148263 2.640315 3.695370 2.732978 2.148263 15 H 2.148263 3.327561 4.234691 3.444314 2.148263 16 H 2.878330 3.010007 1.070000 2.105120 2.691159 6 7 8 9 10 6 C 0.000000 7 H 4.234691 0.000000 8 H 2.691159 3.343523 0.000000 9 H 3.490808 3.881218 1.853294 0.000000 10 H 2.272510 4.537604 3.052261 2.425200 0.000000 11 H 3.109057 2.425200 3.129154 4.537603 4.607487 12 H 2.148263 4.210284 4.145552 5.216465 4.043534 13 H 2.148263 3.691218 4.006796 4.458877 2.968226 14 H 1.070000 4.458878 2.432625 3.691219 3.067328 15 H 1.070000 5.216465 3.641062 4.210284 2.483995 16 H 3.367700 1.853294 3.360531 3.343523 3.129155 11 12 13 14 15 11 H 0.000000 12 H 2.483995 0.000000 13 H 3.067328 1.747303 0.000000 14 H 2.968226 2.468846 3.024610 0.000000 15 H 4.043534 2.468846 2.468846 1.747303 0.000000 16 H 3.052261 3.641061 2.432624 4.006796 4.145552 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421385 -0.040810 0.391960 2 6 0 1.470914 -1.180887 -0.339025 3 6 0 -1.470914 -1.180886 0.339025 4 6 0 -1.421385 -0.040809 -0.391960 5 6 0 -0.746868 1.216595 0.187317 6 6 0 0.746869 1.216595 -0.187317 7 1 0 -1.939572 -2.054537 -0.063459 8 1 0 1.041360 -1.207385 -1.318658 9 1 0 1.939570 -2.054538 0.063460 10 1 0 1.850936 -0.014312 1.371594 11 1 0 -1.850936 -0.014311 -1.371594 12 1 0 -1.215525 2.090247 -0.215168 13 1 0 -0.847410 1.216595 1.252583 14 1 0 0.847410 1.216595 -1.252583 15 1 0 1.215526 2.090246 0.215168 16 1 0 -1.041361 -1.207385 1.318659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898508 3.3085383 2.2246076 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5996353400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.674689338 A.U. after 11 cycles Convg = 0.5624D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.16765 -11.16750 -11.16335 -11.16316 -11.15547 Alpha occ. eigenvalues -- -11.15503 -1.09427 -1.02576 -0.97007 -0.85750 Alpha occ. eigenvalues -- -0.75559 -0.75167 -0.65456 -0.62980 -0.60110 Alpha occ. eigenvalues -- -0.56304 -0.55599 -0.52301 -0.51311 -0.47106 Alpha occ. eigenvalues -- -0.45909 -0.35992 -0.32762 Alpha virt. eigenvalues -- 0.17915 0.18716 0.29640 0.29913 0.31033 Alpha virt. eigenvalues -- 0.32740 0.33099 0.36461 0.37055 0.37836 Alpha virt. eigenvalues -- 0.38290 0.38621 0.45257 0.48913 0.51353 Alpha virt. eigenvalues -- 0.56544 0.58256 0.87615 0.88745 0.93350 Alpha virt. eigenvalues -- 0.94159 0.97287 1.02436 1.03109 1.05095 Alpha virt. eigenvalues -- 1.05601 1.08503 1.10791 1.13542 1.17963 Alpha virt. eigenvalues -- 1.19089 1.22055 1.31124 1.32114 1.35480 Alpha virt. eigenvalues -- 1.35689 1.38007 1.40111 1.40113 1.45398 Alpha virt. eigenvalues -- 1.46513 1.50737 1.57049 1.62959 1.70485 Alpha virt. eigenvalues -- 1.75965 1.88239 1.96508 2.12983 2.35203 Alpha virt. eigenvalues -- 2.54682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317022 0.532239 -0.007330 -0.014694 -0.097727 0.292016 2 C 0.532239 5.209720 -0.009910 -0.007330 0.000733 -0.089343 3 C -0.007330 -0.009910 5.209720 0.532239 -0.089343 0.000733 4 C -0.014694 -0.007330 0.532239 5.317022 0.292016 -0.097727 5 C -0.097727 0.000733 -0.089343 0.292016 5.455741 0.223447 6 C 0.292016 -0.089343 0.000733 -0.097727 0.223447 5.455741 7 H 0.000077 0.000428 0.393388 -0.051195 0.002558 -0.000061 8 H -0.052416 0.399236 0.000564 0.001036 -0.000008 -0.002118 9 H -0.051195 0.393388 0.000428 0.000077 -0.000061 0.002558 10 H 0.401224 -0.040454 -0.000020 0.000122 0.000969 -0.031309 11 H 0.000122 -0.000020 -0.040454 0.401224 -0.031309 0.000969 12 H 0.004157 -0.000077 0.002621 -0.042477 0.387308 -0.042140 13 H -0.001631 0.000285 -0.000285 -0.045140 0.394810 -0.044681 14 H -0.045140 -0.000285 0.000285 -0.001631 -0.044681 0.394810 15 H -0.042477 0.002621 -0.000077 0.004157 -0.042140 0.387308 16 H 0.001036 0.000564 0.399236 -0.052416 -0.002118 -0.000008 7 8 9 10 11 12 1 C 0.000077 -0.052416 -0.051195 0.401224 0.000122 0.004157 2 C 0.000428 0.399236 0.393388 -0.040454 -0.000020 -0.000077 3 C 0.393388 0.000564 0.000428 -0.000020 -0.040454 0.002621 4 C -0.051195 0.001036 0.000077 0.000122 0.401224 -0.042477 5 C 0.002558 -0.000008 -0.000061 0.000969 -0.031309 0.387308 6 C -0.000061 -0.002118 0.002558 -0.031309 0.000969 -0.042140 7 H 0.469276 0.000049 -0.000005 0.000000 -0.001362 -0.000054 8 H 0.000049 0.458472 -0.019022 0.001994 0.000096 0.000000 9 H -0.000005 -0.019022 0.469276 -0.001362 0.000000 0.000001 10 H 0.000000 0.001994 -0.001362 0.450960 0.000002 -0.000033 11 H -0.001362 0.000096 0.000000 0.000002 0.450960 -0.001328 12 H -0.000054 0.000000 0.000001 -0.000033 -0.001328 0.497594 13 H 0.000048 0.000022 0.000001 0.000543 0.001653 -0.022128 14 H 0.000001 0.001706 0.000048 0.001653 0.000543 -0.001311 15 H 0.000001 0.000051 -0.000054 -0.001328 -0.000033 -0.001473 16 H -0.019022 0.000073 0.000049 0.000096 0.001994 0.000051 13 14 15 16 1 C -0.001631 -0.045140 -0.042477 0.001036 2 C 0.000285 -0.000285 0.002621 0.000564 3 C -0.000285 0.000285 -0.000077 0.399236 4 C -0.045140 -0.001631 0.004157 -0.052416 5 C 0.394810 -0.044681 -0.042140 -0.002118 6 C -0.044681 0.394810 0.387308 -0.000008 7 H 0.000048 0.000001 0.000001 -0.019022 8 H 0.000022 0.001706 0.000051 0.000073 9 H 0.000001 0.000048 -0.000054 0.000049 10 H 0.000543 0.001653 -0.001328 0.000096 11 H 0.001653 0.000543 -0.000033 0.001994 12 H -0.022128 -0.001311 -0.001473 0.000051 13 H 0.488200 0.003006 -0.001311 0.001706 14 H 0.003006 0.488200 -0.022128 0.000022 15 H -0.001311 -0.022128 0.497594 0.000000 16 H 0.001706 0.000022 0.000000 0.458472 Mulliken atomic charges: 1 1 C -0.235285 2 C -0.391795 3 C -0.391795 4 C -0.235285 5 C -0.450194 6 C -0.450194 7 H 0.205872 8 H 0.210267 9 H 0.205872 10 H 0.216941 11 H 0.216941 12 H 0.219290 13 H 0.224904 14 H 0.224904 15 H 0.219290 16 H 0.210266 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018343 2 C 0.024343 3 C 0.024343 4 C -0.018343 5 C -0.006000 6 C -0.006000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 620.5496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2238 Z= 0.0000 Tot= 0.2238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4799 YY= -37.0890 ZZ= -36.8624 XY= 0.0000 XZ= 2.3169 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6695 YY= 1.7215 ZZ= 1.9480 XY= 0.0000 XZ= 2.3169 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6813 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7667 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0732 YYZ= 0.0000 XYZ= -0.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.1391 YYYY= -308.9978 ZZZZ= -93.2430 XXXY= 0.0001 XXXZ= 17.6536 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 4.3791 ZZZY= 0.0000 XXYY= -115.9658 XXZZ= -85.9175 YYZZ= -69.9146 XXYZ= 0.0000 YYXZ= 3.1082 ZZXY= 0.0000 N-N= 2.255996353400D+02 E-N=-9.895337332700D+02 KE= 2.311557346680D+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 0.034558737 -0.032753830 0.025555608 2 6 -0.050078004 0.023728418 -0.009537029 3 6 -0.023584712 0.004994730 0.050799775 4 6 0.010487913 0.015189008 -0.050788829 5 6 0.028011173 -0.008093923 0.008288644 6 6 0.008179197 -0.006017589 -0.028560950 7 1 0.002815952 -0.000847411 -0.005060863 8 1 0.003059038 -0.003702464 -0.002093693 9 1 0.005344978 -0.002334838 0.000489448 10 1 -0.003294990 0.003418003 -0.001184107 11 1 -0.002114232 -0.001308822 0.004214123 12 1 -0.005445875 0.006523797 0.007166377 13 1 -0.002376705 0.006022004 -0.006221933 14 1 0.000685407 -0.005362528 0.007169330 15 1 -0.010932653 -0.000137417 0.002008177 16 1 0.004684777 0.000682863 -0.002244077 ------------------------------------------------------------------- Cartesian Forces: Max 0.050799775 RMS 0.017429261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045088594 RMS 0.012987136 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=-4.06942874D-02 EMin= 2.36824084D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.31949750 RMS(Int)= 0.01321780 Iteration 2 RMS(Cart)= 0.02558993 RMS(Int)= 0.00128328 Iteration 3 RMS(Cart)= 0.00026237 RMS(Int)= 0.00127387 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R2 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R3 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R4 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 R5 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R6 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R7 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R8 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 R9 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R10 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R11 2.91018 0.02658 0.00000 0.07153 0.07153 2.98171 R12 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R13 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R14 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R15 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 A1 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A2 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A3 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A4 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A5 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A6 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 A7 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A8 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A9 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 A10 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A11 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A12 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A13 1.91063 0.03897 0.00000 0.14104 0.13992 2.05055 A14 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A15 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A16 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85336 A17 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A18 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A19 1.91063 0.03897 0.00000 0.14104 0.13992 2.05055 A20 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A21 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A22 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A23 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85336 A24 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 D1 0.00000 -0.00017 0.00000 -0.00569 -0.00585 -0.00585 D2 -3.14159 -0.00015 0.00000 -0.00533 -0.00549 3.13610 D3 3.14159 0.00172 0.00000 0.02577 0.02594 -3.11566 D4 0.00000 0.00175 0.00000 0.02613 0.02630 0.02630 D5 1.57080 0.00733 0.00000 0.10801 0.10889 1.67969 D6 -0.52360 -0.00259 0.00000 0.02442 0.02413 -0.49947 D7 -2.61799 0.00656 0.00000 0.08720 0.08628 -2.53172 D8 -1.57080 0.00544 0.00000 0.07655 0.07765 -1.49315 D9 2.61799 -0.00449 0.00000 -0.00704 -0.00711 2.61089 D10 0.52360 0.00467 0.00000 0.05574 0.05504 0.57864 D11 3.14159 -0.00015 0.00000 -0.00533 -0.00549 3.13610 D12 0.00000 0.00175 0.00000 0.02613 0.02630 0.02630 D13 0.00000 -0.00017 0.00000 -0.00569 -0.00585 -0.00585 D14 3.14159 0.00172 0.00000 0.02577 0.02594 -3.11566 D15 1.57080 0.00733 0.00000 0.10801 0.10889 1.67969 D16 -2.61799 0.00656 0.00000 0.08720 0.08628 -2.53172 D17 -0.52360 -0.00259 0.00000 0.02442 0.02413 -0.49947 D18 -1.57080 0.00544 0.00000 0.07655 0.07765 -1.49315 D19 0.52360 0.00467 0.00000 0.05574 0.05504 0.57864 D20 2.61799 -0.00449 0.00000 -0.00704 -0.00711 2.61089 D21 -1.04720 -0.00818 0.00000 -0.11011 -0.11258 -1.15978 D22 1.04720 0.00010 0.00000 -0.03177 -0.03244 1.01476 D23 3.14159 -0.00751 0.00000 -0.09099 -0.09155 3.05004 D24 3.14159 -0.00751 0.00000 -0.09099 -0.09155 3.05004 D25 -1.04720 0.00076 0.00000 -0.01265 -0.01141 -1.05861 D26 1.04720 -0.00684 0.00000 -0.07186 -0.07053 0.97667 D27 1.04720 0.00010 0.00000 -0.03177 -0.03244 1.01476 D28 3.14159 0.00837 0.00000 0.04657 0.04770 -3.09389 D29 -1.04720 0.00076 0.00000 -0.01265 -0.01141 -1.05861 Item Value Threshold Converged? Maximum Force 0.045089 0.000450 NO RMS Force 0.012987 0.000300 NO Maximum Displacement 1.035469 0.001800 NO RMS Displacement 0.317411 0.001200 NO Predicted change in Energy=-2.395675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.793286 -1.555563 -0.171218 2 6 0 -1.821993 -2.448016 -0.184842 3 6 0 -0.187579 1.048281 0.299172 4 6 0 -1.026763 0.861776 1.299700 5 6 0 -2.539621 0.743885 1.130027 6 6 0 -3.152212 -0.707820 1.046949 7 1 0 0.867897 1.129438 0.473600 8 1 0 -1.220777 -2.618360 0.683722 9 1 0 -1.613841 -3.021891 -1.067101 10 1 0 -3.393398 -1.425990 -1.051586 11 1 0 -0.641535 0.815992 2.300437 12 1 0 -2.981214 1.208246 2.001958 13 1 0 -2.837229 1.308010 0.258575 14 1 0 -2.894750 -1.256289 1.940889 15 1 0 -4.226602 -0.581062 1.024206 16 1 0 -0.541692 1.122273 -0.707809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319116 0.000000 3 C 3.713620 3.889687 0.000000 4 C 3.335825 3.713620 1.319116 0.000000 5 C 2.654250 3.525919 2.512981 1.526901 0.000000 6 C 1.526901 2.512981 3.525919 2.654251 1.577852 7 H 4.585769 4.524072 1.072866 2.084182 3.491521 8 H 2.081645 1.069991 3.828789 3.539549 3.639125 9 H 2.084182 1.072866 4.524071 4.585769 4.457074 10 H 1.073299 2.065211 4.268939 4.045168 3.193232 11 H 4.045168 4.268939 2.065211 1.073299 2.231096 12 H 3.520888 4.415217 3.275586 2.105490 1.082081 13 H 2.895980 3.915999 2.662659 2.135616 1.079923 14 H 2.135616 2.662659 3.915999 2.895980 2.187307 15 H 2.105490 3.275586 4.415217 3.520888 2.147694 16 H 3.539550 3.828789 1.069991 2.081645 2.740901 6 7 8 9 10 6 C 0.000000 7 H 4.457075 0.000000 8 H 2.740901 4.295660 0.000000 9 H 3.491521 5.076053 1.839217 0.000000 10 H 2.231096 5.197599 3.025446 2.390390 0.000000 11 H 3.193232 2.390390 3.839799 5.197599 4.882140 12 H 2.147694 4.142190 4.413592 5.402119 4.053792 13 H 2.187307 3.715653 4.267323 4.690644 3.082305 14 H 1.079923 4.690644 2.497577 3.715653 3.038479 15 H 1.082081 5.402119 3.647122 4.142190 2.391035 16 H 3.639125 1.839217 4.048438 4.295660 3.839799 11 12 13 14 15 11 H 0.000000 12 H 2.391035 0.000000 13 H 3.038479 1.752161 0.000000 14 H 3.082305 2.466808 3.067428 0.000000 15 H 4.053792 2.389271 2.466808 1.752161 0.000000 16 H 3.025446 3.647122 2.497577 4.267323 4.413592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.622572 -0.019759 0.386255 2 6 0 1.924138 -1.115740 -0.283038 3 6 0 -1.924138 -1.115740 0.283038 4 6 0 -1.622572 -0.019759 -0.386255 5 6 0 -0.768607 1.113334 0.177899 6 6 0 0.768607 1.113334 -0.177899 7 1 0 -2.533061 -1.880683 -0.158681 8 1 0 1.567557 -1.265325 -1.280713 9 1 0 2.533061 -1.880683 0.158681 10 1 0 2.016088 0.110322 1.376303 11 1 0 -2.016088 0.110322 -1.376303 12 1 0 -1.172472 2.031041 -0.229047 13 1 0 -0.887277 1.137637 1.251007 14 1 0 0.887277 1.137637 -1.251007 15 1 0 1.172472 2.031041 0.229047 16 1 0 -1.567557 -1.265325 1.280713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1762610 2.3687346 1.8205521 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8816471965 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.685223817 A.U. after 12 cycles Convg = 0.7672D-08 -V/T = 2.0021 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 0.008786615 0.004970409 0.006837311 2 6 -0.006980908 0.005610962 -0.001882825 3 6 -0.004090168 -0.001293997 0.008084370 4 6 -0.004668000 -0.006576396 -0.009144384 5 6 0.006782615 -0.004366614 0.001479465 6 6 0.003664164 0.000293170 -0.007331303 7 1 0.000671759 0.000925182 -0.002913486 8 1 0.003749447 -0.002129327 0.000479182 9 1 0.001979326 -0.001958938 0.001428458 10 1 -0.000872055 0.004050146 -0.001146450 11 1 -0.001596347 -0.003087651 0.002529143 12 1 -0.005502782 0.002359547 -0.000651039 13 1 -0.002193922 0.000246492 -0.002395686 14 1 0.000900346 0.000257905 0.003120292 15 1 -0.002763109 0.000863520 0.005281237 16 1 0.002133019 -0.000164411 -0.003774285 ------------------------------------------------------------------- Cartesian Forces: Max 0.009144384 RMS 0.004050006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019072417 RMS 0.004901525 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-02 DEPred=-2.40D-02 R= 4.40D-01 Trust test= 4.40D-01 RLast= 4.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00261 0.01237 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.03485 Eigenvalues --- 0.03867 0.05274 0.05455 0.09925 0.09947 Eigenvalues --- 0.13242 0.13254 0.15428 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.21119 0.22001 Eigenvalues --- 0.22116 0.26884 0.27886 0.28519 0.36472 Eigenvalues --- 0.36782 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38989 Eigenvalues --- 0.52875 0.53930 RFO step: Lambda=-3.85626904D-03 EMin= 2.36804783D-03 Quartic linear search produced a step of -0.26125. Iteration 1 RMS(Cart)= 0.14058951 RMS(Int)= 0.00252161 Iteration 2 RMS(Cart)= 0.00524311 RMS(Int)= 0.00024648 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00024641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R2 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R3 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R4 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 R5 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R6 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R7 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R8 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 R9 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R10 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R11 2.98171 -0.01465 -0.01869 -0.00616 -0.02485 2.95686 R12 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R13 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R14 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R15 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 A1 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A2 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A3 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A4 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A5 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A6 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 A7 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A8 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A9 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 A10 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A11 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A12 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A13 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A14 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A15 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A16 1.85336 0.00365 0.01496 -0.00528 0.00977 1.86312 A17 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A18 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A19 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A20 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A21 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A22 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A23 1.85336 0.00365 0.01496 -0.00528 0.00977 1.86312 A24 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 D1 -0.00585 -0.00024 0.00153 0.01011 0.01195 0.00609 D2 3.13610 -0.00005 0.00144 0.01464 0.01639 -3.13070 D3 -3.11566 -0.00109 -0.00678 -0.04084 -0.04792 3.11960 D4 0.02630 -0.00090 -0.00687 -0.03630 -0.04348 -0.01719 D5 1.67969 -0.00081 -0.02845 -0.06854 -0.09682 1.58287 D6 -0.49947 0.00244 -0.00630 -0.04970 -0.05561 -0.55507 D7 -2.53172 -0.00154 -0.02254 -0.05899 -0.08144 -2.61316 D8 -1.49315 0.00011 -0.02029 -0.01786 -0.03841 -1.53155 D9 2.61089 0.00337 0.00186 0.00099 0.00281 2.61369 D10 0.57864 -0.00062 -0.01438 -0.00830 -0.02303 0.55561 D11 3.13610 -0.00005 0.00144 0.01464 0.01639 -3.13070 D12 0.02630 -0.00090 -0.00687 -0.03630 -0.04348 -0.01719 D13 -0.00585 -0.00024 0.00153 0.01011 0.01195 0.00609 D14 -3.11566 -0.00109 -0.00678 -0.04084 -0.04792 3.11960 D15 1.67969 -0.00081 -0.02845 -0.06854 -0.09682 1.58287 D16 -2.53172 -0.00154 -0.02254 -0.05899 -0.08144 -2.61316 D17 -0.49947 0.00244 -0.00630 -0.04970 -0.05561 -0.55507 D18 -1.49315 0.00011 -0.02029 -0.01786 -0.03841 -1.53155 D19 0.57864 -0.00062 -0.01438 -0.00830 -0.02303 0.55561 D20 2.61089 0.00337 0.00186 0.00099 0.00281 2.61369 D21 -1.15978 0.00241 0.02941 0.07686 0.10655 -1.05323 D22 1.01476 0.00039 0.00847 0.06428 0.07296 1.08771 D23 3.05004 0.00054 0.02392 0.04958 0.07343 3.12347 D24 3.05004 0.00054 0.02392 0.04958 0.07343 3.12347 D25 -1.05861 -0.00148 0.00298 0.03700 0.03984 -1.01877 D26 0.97667 -0.00133 0.01842 0.02230 0.04032 1.01699 D27 1.01476 0.00039 0.00847 0.06428 0.07296 1.08771 D28 -3.09389 -0.00163 -0.01246 0.05169 0.03936 -3.05452 D29 -1.05861 -0.00148 0.00298 0.03700 0.03984 -1.01877 Item Value Threshold Converged? Maximum Force 0.019072 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.463982 0.001800 NO RMS Displacement 0.141324 0.001200 NO Predicted change in Energy=-1.379691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.746485 -1.485362 -0.140902 2 6 0 -1.710459 -2.287751 -0.159046 3 6 0 -0.251914 0.869611 0.246938 4 6 0 -1.070225 0.790273 1.267514 5 6 0 -2.578746 0.751192 1.164086 6 6 0 -3.196388 -0.682645 1.059551 7 1 0 0.813232 0.883909 0.381232 8 1 0 -1.098158 -2.434274 0.709764 9 1 0 -1.432539 -2.825741 -1.045669 10 1 0 -3.324230 -1.348898 -1.038226 11 1 0 -0.667555 0.722074 2.262907 12 1 0 -3.002177 1.210631 2.053824 13 1 0 -2.890600 1.329646 0.301282 14 1 0 -2.958351 -1.232316 1.963705 15 1 0 -4.275152 -0.556342 1.011279 16 1 0 -0.614847 0.918901 -0.761558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310536 0.000000 3 C 3.452420 3.501587 0.000000 4 C 3.157847 3.452420 1.310536 0.000000 5 C 2.594861 3.426335 2.503863 1.512567 0.000000 6 C 1.512567 2.503863 3.426335 2.594861 1.564703 7 H 4.307859 4.089052 1.073673 2.083668 3.483674 8 H 2.083518 1.072946 3.441802 3.272548 3.541997 9 H 2.083668 1.073673 4.089051 4.307859 4.357896 10 H 1.075919 2.063651 4.001569 3.869499 3.133097 11 H 3.869499 4.001569 2.063651 1.075919 2.204746 12 H 3.485768 4.336359 3.308335 2.127774 1.087204 13 H 2.853168 3.832779 2.679039 2.130326 1.084571 14 H 2.130326 2.679039 3.832779 2.853168 2.172048 15 H 2.127774 3.308335 4.336359 3.485768 2.147275 16 H 3.272548 3.441802 1.072946 2.083518 2.755563 6 7 8 9 10 6 C 0.000000 7 H 4.357896 0.000000 8 H 2.755563 3.843395 0.000000 9 H 3.483674 4.565199 1.829372 0.000000 10 H 2.204746 4.911097 3.031321 2.399920 0.000000 11 H 3.133097 2.399920 3.544039 4.911097 4.716389 12 H 2.147275 4.178715 4.326329 5.325685 4.026869 13 H 2.172048 3.731413 4.188890 4.605156 3.026039 14 H 1.084571 4.605156 2.545072 3.731413 3.026391 15 H 1.087204 5.325686 3.702813 4.178715 2.394340 16 H 3.541997 1.829372 3.693529 3.843395 3.544039 11 12 13 14 15 11 H 0.000000 12 H 2.394340 0.000000 13 H 3.026391 1.760119 0.000000 14 H 3.026039 2.445001 3.054814 0.000000 15 H 4.026869 2.414448 2.445001 1.760119 0.000000 16 H 3.031321 3.702813 2.545072 4.188890 4.326329 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537152 -0.026092 0.360780 2 6 0 1.726877 -1.148624 -0.288398 3 6 0 -1.726877 -1.148624 0.288398 4 6 0 -1.537152 -0.026092 -0.360780 5 6 0 -0.763288 1.159449 0.171653 6 6 0 0.763288 1.159449 -0.171653 7 1 0 -2.277974 -1.961654 -0.145246 8 1 0 1.335213 -1.299579 -1.275831 9 1 0 2.277973 -1.961655 0.145246 10 1 0 1.928314 0.079890 1.357455 11 1 0 -1.928314 0.079890 -1.357455 12 1 0 -1.180175 2.068810 -0.254118 13 1 0 -0.879041 1.204134 1.249103 14 1 0 0.879042 1.204134 -1.249103 15 1 0 1.180175 2.068810 0.254118 16 1 0 -1.335213 -1.299579 1.275831 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9160633 2.7419428 1.9830754 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7232909334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.687331265 A.U. after 12 cycles Convg = 0.3473D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004982159 0.010234614 -0.001647083 2 6 0.003562596 -0.004835735 0.000105026 3 6 0.003790753 0.001968506 -0.004224060 4 6 -0.006001823 -0.005951703 0.007799839 5 6 0.000501716 0.001283631 -0.003740464 6 6 0.002358736 -0.002398987 0.002138162 7 1 0.000042904 -0.000227843 -0.001088747 8 1 0.000689578 -0.001350959 0.000041469 9 1 0.000968971 -0.000166719 0.000521938 10 1 -0.000410707 0.000261158 -0.000418693 11 1 0.000031390 -0.000113253 0.000631171 12 1 -0.000665307 0.001487437 -0.003024358 13 1 -0.001378289 -0.000189072 0.000422230 14 1 -0.000724402 0.001008962 0.000755608 15 1 0.001277693 -0.001726222 0.002681325 16 1 0.000938348 0.000716186 -0.000953362 ------------------------------------------------------------------- Cartesian Forces: Max 0.010234614 RMS 0.002902078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008008185 RMS 0.002036181 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.11D-03 DEPred=-1.38D-03 R= 1.53D+00 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7160D-01 Trust test= 1.53D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00271 0.01255 0.01349 Eigenvalues --- 0.02681 0.02681 0.02681 0.02742 0.03756 Eigenvalues --- 0.04228 0.05331 0.05518 0.09492 0.09549 Eigenvalues --- 0.12984 0.13057 0.15248 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16108 0.21044 0.22001 Eigenvalues --- 0.22062 0.24167 0.28210 0.28519 0.29852 Eigenvalues --- 0.36998 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37679 Eigenvalues --- 0.53930 0.58902 RFO step: Lambda=-3.83263844D-03 EMin= 2.36824183D-03 Quartic linear search produced a step of -0.11695. Iteration 1 RMS(Cart)= 0.09455743 RMS(Int)= 0.00343501 Iteration 2 RMS(Cart)= 0.00953648 RMS(Int)= 0.00011989 Iteration 3 RMS(Cart)= 0.00003844 RMS(Int)= 0.00011869 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R2 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R3 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R4 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 R5 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R6 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R7 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R8 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 R9 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R10 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R11 2.95686 -0.00230 0.00291 -0.02470 -0.02179 2.93507 R12 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R13 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R14 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R15 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 A1 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A2 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A3 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A4 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A5 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A6 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 A7 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A8 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A9 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 A10 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A11 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A12 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A13 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A14 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A15 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A16 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A17 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A18 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A19 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A20 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A21 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A22 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A23 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A24 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 D1 0.00609 0.00021 -0.00140 -0.00069 -0.00214 0.00395 D2 -3.13070 -0.00009 -0.00192 -0.00839 -0.01036 -3.14106 D3 3.11960 0.00090 0.00560 0.02234 0.02800 -3.13558 D4 -0.01719 0.00060 0.00509 0.01465 0.01979 0.00260 D5 1.58287 0.00149 0.01132 0.15732 0.16845 1.75132 D6 -0.55507 0.00129 0.00650 0.15910 0.16579 -0.38929 D7 -2.61316 0.00091 0.00952 0.14791 0.15732 -2.45584 D8 -1.53155 0.00082 0.00449 0.13491 0.13929 -1.39226 D9 2.61369 0.00061 -0.00033 0.13669 0.13662 2.75032 D10 0.55561 0.00024 0.00269 0.12551 0.12816 0.68377 D11 -3.13070 -0.00009 -0.00192 -0.00839 -0.01036 -3.14106 D12 -0.01719 0.00060 0.00509 0.01465 0.01979 0.00260 D13 0.00609 0.00021 -0.00140 -0.00069 -0.00214 0.00395 D14 3.11960 0.00090 0.00560 0.02234 0.02800 -3.13558 D15 1.58287 0.00149 0.01132 0.15732 0.16845 1.75132 D16 -2.61316 0.00091 0.00952 0.14791 0.15732 -2.45584 D17 -0.55507 0.00129 0.00650 0.15910 0.16579 -0.38929 D18 -1.53155 0.00082 0.00449 0.13491 0.13929 -1.39226 D19 0.55561 0.00024 0.00269 0.12551 0.12816 0.68377 D20 2.61369 0.00061 -0.00033 0.13669 0.13662 2.75032 D21 -1.05323 -0.00215 -0.01246 -0.12688 -0.13927 -1.19250 D22 1.08771 -0.00085 -0.00853 -0.11642 -0.12493 0.96278 D23 3.12347 -0.00139 -0.00859 -0.12280 -0.13138 2.99209 D24 3.12347 -0.00139 -0.00859 -0.12280 -0.13138 2.99209 D25 -1.01877 -0.00010 -0.00466 -0.11235 -0.11704 -1.13581 D26 1.01699 -0.00063 -0.00472 -0.11872 -0.12349 0.89350 D27 1.08771 -0.00085 -0.00853 -0.11642 -0.12493 0.96278 D28 -3.05452 0.00044 -0.00460 -0.10597 -0.11059 3.11807 D29 -1.01877 -0.00010 -0.00466 -0.11235 -0.11704 -1.13581 Item Value Threshold Converged? Maximum Force 0.008008 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.295930 0.001800 NO RMS Displacement 0.099214 0.001200 NO Predicted change in Energy=-2.870860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.743441 -1.466929 -0.130686 2 6 0 -1.760607 -2.349172 -0.168844 3 6 0 -0.230022 0.942051 0.272563 4 6 0 -1.086731 0.777089 1.264839 5 6 0 -2.587589 0.750838 1.103279 6 6 0 -3.152949 -0.695781 1.100979 7 1 0 0.830350 0.952971 0.438269 8 1 0 -1.174622 -2.584064 0.700380 9 1 0 -1.506636 -2.872587 -1.070789 10 1 0 -3.311530 -1.262915 -1.022310 11 1 0 -0.720835 0.651916 2.269723 12 1 0 -3.049422 1.275191 1.932570 13 1 0 -2.886848 1.255465 0.191771 14 1 0 -2.833820 -1.208155 2.001357 15 1 0 -4.234042 -0.618510 1.135970 16 1 0 -0.555849 1.075500 -0.742391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321277 0.000000 3 C 3.504720 3.656457 0.000000 4 C 3.118940 3.504720 1.321277 0.000000 5 C 2.542725 3.451415 2.506945 1.509756 0.000000 6 C 1.509756 2.506945 3.451415 2.542725 1.553172 7 H 4.353344 4.240967 1.073297 2.095078 3.487894 8 H 2.097583 1.074292 3.675429 3.409352 3.644225 9 H 2.095078 1.073297 4.240967 4.353344 4.361678 10 H 1.076727 2.076950 4.004281 3.787136 3.016194 11 H 3.787136 4.004281 2.076950 1.076727 2.203440 12 H 3.445268 4.383263 3.288711 2.132164 1.084416 13 H 2.745173 3.793662 2.676468 2.149590 1.083998 14 H 2.149590 2.676468 3.793663 2.745173 2.169061 15 H 2.132164 3.288711 4.383263 3.445268 2.141726 16 H 3.409352 3.675429 1.074292 2.097583 2.764031 6 7 8 9 10 6 C 0.000000 7 H 4.361678 0.000000 8 H 2.764031 4.074215 0.000000 9 H 3.487894 4.730080 1.824971 0.000000 10 H 2.203440 4.919209 3.046223 2.418891 0.000000 11 H 3.016194 2.418891 3.624958 4.919209 4.606057 12 H 2.141726 4.170059 4.463968 5.348309 3.904100 13 H 2.169061 3.737623 4.234665 4.532092 2.827824 14 H 1.083998 4.532092 2.517659 3.737623 3.061661 15 H 1.084416 5.348309 3.662403 4.170059 2.434021 16 H 3.644225 1.824971 3.982069 4.074216 3.624958 11 12 13 14 15 11 H 0.000000 12 H 2.434021 0.000000 13 H 3.061661 1.748484 0.000000 14 H 2.827824 2.493637 3.057259 0.000000 15 H 3.904100 2.371497 2.493637 1.748484 0.000000 16 H 3.046223 3.662403 2.517659 4.234665 4.463968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.510421 -0.018880 0.388041 2 6 0 1.810092 -1.132456 -0.256876 3 6 0 -1.810092 -1.132456 0.256877 4 6 0 -1.510421 -0.018880 -0.388041 5 6 0 -0.747216 1.137569 0.211550 6 6 0 0.747216 1.137569 -0.211550 7 1 0 -2.355349 -1.928099 -0.213882 8 1 0 1.524639 -1.289944 -1.280506 9 1 0 2.355349 -1.928099 0.213882 10 1 0 1.819195 0.103519 1.412257 11 1 0 -1.819195 0.103519 -1.412257 12 1 0 -1.178446 2.071586 -0.131393 13 1 0 -0.814799 1.125541 1.293372 14 1 0 0.814799 1.125541 -1.293372 15 1 0 1.178446 2.071586 0.131393 16 1 0 -1.524639 -1.289944 1.280506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0031833 2.6520926 1.9635412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3314958349 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.689803799 A.U. after 12 cycles Convg = 0.4516D-08 -V/T = 2.0019 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 0.003934285 -0.006734350 0.002357293 2 6 -0.006294094 0.003858505 -0.000315227 3 6 -0.004105622 0.000196574 0.006140704 4 6 0.003214921 0.003946708 -0.006361974 5 6 0.001196375 0.000247566 0.001244137 6 6 -0.000646604 -0.000461932 -0.001552095 7 1 0.000218105 -0.000593751 -0.000091520 8 1 -0.000364298 0.000264680 -0.000158456 9 1 0.000465325 0.000327272 -0.000291308 10 1 0.000966982 0.001085608 -0.000061421 11 1 -0.000178230 -0.001393161 -0.000380404 12 1 0.000417681 0.002339381 0.000293228 13 1 0.001255634 -0.000570201 -0.000821104 14 1 0.001388511 -0.000460814 -0.000660033 15 1 -0.001316503 -0.001988909 0.000210253 16 1 -0.000152470 -0.000063175 0.000447927 ------------------------------------------------------------------- Cartesian Forces: Max 0.006734350 RMS 0.002372527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007556292 RMS 0.001615003 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.47D-03 DEPred=-2.87D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 6.50D-01 DXNew= 8.4853D-01 1.9491D+00 Trust test= 8.61D-01 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00283 0.01256 0.01427 Eigenvalues --- 0.02681 0.02681 0.02691 0.02730 0.03981 Eigenvalues --- 0.04534 0.05384 0.05582 0.09076 0.09595 Eigenvalues --- 0.12102 0.12722 0.14860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16096 0.19535 0.21968 Eigenvalues --- 0.22000 0.24200 0.28075 0.28519 0.32859 Eigenvalues --- 0.37020 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.37666 Eigenvalues --- 0.53930 0.68125 RFO step: Lambda=-1.60578533D-03 EMin= 2.32448347D-03 Quartic linear search produced a step of 0.22971. Iteration 1 RMS(Cart)= 0.08685450 RMS(Int)= 0.00249659 Iteration 2 RMS(Cart)= 0.00367021 RMS(Int)= 0.00009743 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00009732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R2 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R3 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R4 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 R5 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R6 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R7 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R8 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 R9 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R10 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R11 2.93507 0.00451 -0.00501 0.00918 0.00417 2.93924 R12 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R13 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R14 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R15 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 A1 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A2 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A3 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A4 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A5 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A6 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 A7 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A8 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A9 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 A10 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A11 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A12 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A13 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A14 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A15 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A16 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A17 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A18 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A19 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A20 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A21 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A22 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A23 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A24 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 D1 0.00395 0.00025 -0.00049 0.02236 0.02187 0.02582 D2 -3.14106 0.00077 -0.00238 0.04252 0.04014 -3.10092 D3 -3.13558 -0.00025 0.00643 -0.02990 -0.02347 3.12414 D4 0.00260 0.00027 0.00454 -0.00974 -0.00519 -0.00260 D5 1.75132 0.00008 0.03870 0.07163 0.11033 1.86165 D6 -0.38929 -0.00009 0.03808 0.08668 0.12478 -0.26450 D7 -2.45584 0.00121 0.03614 0.09045 0.12658 -2.32925 D8 -1.39226 0.00056 0.03200 0.12208 0.15406 -1.23820 D9 2.75032 0.00039 0.03138 0.13712 0.16852 2.91883 D10 0.68377 0.00169 0.02944 0.14089 0.17032 0.85408 D11 -3.14106 0.00077 -0.00238 0.04252 0.04014 -3.10092 D12 0.00260 0.00027 0.00454 -0.00974 -0.00519 -0.00260 D13 0.00395 0.00025 -0.00049 0.02236 0.02187 0.02582 D14 -3.13558 -0.00025 0.00643 -0.02990 -0.02347 3.12414 D15 1.75132 0.00008 0.03870 0.07163 0.11033 1.86165 D16 -2.45584 0.00121 0.03614 0.09045 0.12658 -2.32925 D17 -0.38929 -0.00009 0.03808 0.08668 0.12478 -0.26450 D18 -1.39226 0.00056 0.03200 0.12208 0.15406 -1.23820 D19 0.68377 0.00169 0.02944 0.14089 0.17032 0.85408 D20 2.75032 0.00039 0.03138 0.13712 0.16852 2.91883 D21 -1.19250 -0.00058 -0.03199 -0.04634 -0.07842 -1.27092 D22 0.96278 -0.00075 -0.02870 -0.06607 -0.09482 0.86797 D23 2.99209 -0.00019 -0.03018 -0.05115 -0.08132 2.91078 D24 2.99209 -0.00019 -0.03018 -0.05115 -0.08132 2.91078 D25 -1.13581 -0.00036 -0.02689 -0.07087 -0.09772 -1.23353 D26 0.89350 0.00019 -0.02837 -0.05595 -0.08422 0.80928 D27 0.96278 -0.00075 -0.02870 -0.06607 -0.09482 0.86797 D28 3.11807 -0.00091 -0.02540 -0.08580 -0.11122 3.00685 D29 -1.13581 -0.00036 -0.02689 -0.07087 -0.09772 -1.23353 Item Value Threshold Converged? Maximum Force 0.007556 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.311208 0.001800 NO RMS Displacement 0.087808 0.001200 NO Predicted change in Energy=-1.116543D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.748085 -1.480279 -0.116372 2 6 0 -1.823943 -2.419039 -0.162537 3 6 0 -0.220754 1.033000 0.296542 4 6 0 -1.092261 0.794407 1.256224 5 6 0 -2.586752 0.750870 1.062389 6 6 0 -3.121409 -0.708438 1.123733 7 1 0 0.837251 1.017463 0.476458 8 1 0 -1.277657 -2.718074 0.712651 9 1 0 -1.567620 -2.915990 -1.078683 10 1 0 -3.263803 -1.195573 -1.017210 11 1 0 -0.743168 0.574671 2.250398 12 1 0 -3.068545 1.327303 1.845073 13 1 0 -2.861906 1.195014 0.113310 14 1 0 -2.732601 -1.196897 2.009148 15 1 0 -4.201863 -0.675713 1.216152 16 1 0 -0.531480 1.240184 -0.710596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318120 0.000000 3 C 3.588102 3.833738 0.000000 4 C 3.130491 3.588102 1.318120 0.000000 5 C 2.528544 3.482908 2.502811 1.507637 0.000000 6 C 1.507637 2.502811 3.482908 2.528544 1.555378 7 H 4.409626 4.393156 1.073306 2.093037 3.483989 8 H 2.093221 1.074152 3.919279 3.559124 3.724194 9 H 2.093037 1.073306 4.393156 4.409626 4.366770 10 H 1.076351 2.073773 3.994074 3.720768 2.927759 11 H 3.720768 3.994074 2.073773 1.076351 2.200276 12 H 3.439837 4.428839 3.254916 2.129887 1.084893 13 H 2.687546 3.770257 2.652453 2.144384 1.083385 14 H 2.144384 2.652453 3.770257 2.687546 2.170582 15 H 2.129887 3.254916 4.428839 3.439837 2.160409 16 H 3.559124 3.919279 1.074152 2.093221 2.758087 6 7 8 9 10 6 C 0.000000 7 H 4.366771 0.000000 8 H 2.758087 4.299170 0.000000 9 H 3.483989 4.865586 1.825412 0.000000 10 H 2.200276 4.893589 3.042237 2.416744 0.000000 11 H 2.927759 2.416744 3.673215 4.893589 4.490504 12 H 2.160409 4.150222 4.566698 5.367183 3.820431 13 H 2.170582 3.721177 4.263954 4.471730 2.674790 14 H 1.083385 4.471731 2.472194 3.721177 3.072624 15 H 1.084893 5.367184 3.602184 4.150222 2.477523 16 H 3.724194 1.825412 4.272028 4.299170 3.673216 11 12 13 14 15 11 H 0.000000 12 H 2.477523 0.000000 13 H 3.072624 1.749058 0.000000 14 H 2.674789 2.551737 3.054858 0.000000 15 H 3.820431 2.385796 2.551737 1.749058 0.000000 16 H 3.042237 3.602184 2.472194 4.263954 4.566698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512215 -0.016915 0.403978 2 6 0 1.902896 -1.103919 -0.231025 3 6 0 -1.902896 -1.103919 0.231025 4 6 0 -1.512215 -0.016914 -0.403978 5 6 0 -0.742769 1.113776 0.230422 6 6 0 0.742769 1.113776 -0.230422 7 1 0 -2.417406 -1.899553 -0.273189 8 1 0 1.711296 -1.246516 -1.278288 9 1 0 2.417405 -1.899553 0.273189 10 1 0 1.707799 0.083953 1.457593 11 1 0 -1.707799 0.083953 -1.457593 12 1 0 -1.191657 2.059489 -0.054392 13 1 0 -0.784067 1.044975 1.310831 14 1 0 0.784067 1.044975 -1.310831 15 1 0 1.191657 2.059489 0.054392 16 1 0 -1.711296 -1.246516 1.278288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1641251 2.5223737 1.9224246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8077874975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.690859062 A.U. after 11 cycles Convg = 0.3961D-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 0.004674642 -0.002836414 0.001249557 2 6 -0.002634182 0.002246567 -0.000599628 3 6 -0.001696899 -0.000557739 0.003025725 4 6 0.002257572 0.000133382 -0.005132688 5 6 0.000370140 0.000298187 0.002110607 6 6 -0.001636885 0.000195740 -0.001401033 7 1 0.000128309 0.000590382 -0.000001240 8 1 -0.000149020 -0.000199699 -0.000034766 9 1 -0.000266400 -0.000536551 0.000078589 10 1 -0.000520787 0.000250538 0.000130108 11 1 -0.000422521 0.000117276 0.000398292 12 1 -0.000474319 0.000618633 0.000548571 13 1 0.000534527 0.000190781 -0.000765765 14 1 0.000678566 -0.000663795 0.000086243 15 1 -0.000921251 -0.000074467 0.000233170 16 1 0.000078509 0.000227179 0.000074259 ------------------------------------------------------------------- Cartesian Forces: Max 0.005132688 RMS 0.001458901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003194271 RMS 0.000906664 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 Update second derivatives using D2CorX and points 4 5 DE= -1.06D-03 DEPred=-1.12D-03 R= 9.45D-01 SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7306D+00 Trust test= 9.45D-01 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00341 0.01260 0.01698 Eigenvalues --- 0.02681 0.02682 0.02724 0.02974 0.04085 Eigenvalues --- 0.04566 0.05370 0.05602 0.08956 0.09373 Eigenvalues --- 0.12235 0.12619 0.15003 0.15991 0.16000 Eigenvalues --- 0.16000 0.16008 0.16141 0.19478 0.21947 Eigenvalues --- 0.22002 0.24300 0.28041 0.28519 0.31378 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37270 0.37631 Eigenvalues --- 0.53930 0.60563 RFO step: Lambda=-6.54045286D-04 EMin= 1.91247662D-03 Quartic linear search produced a step of 0.20963. Iteration 1 RMS(Cart)= 0.10981842 RMS(Int)= 0.00384604 Iteration 2 RMS(Cart)= 0.00577552 RMS(Int)= 0.00008325 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00008259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R2 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R3 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R4 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 R5 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R6 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R7 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R8 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 R9 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R10 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R11 2.93924 0.00177 0.00087 0.00453 0.00541 2.94465 R12 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R13 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R14 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R15 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 A1 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A2 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A3 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A4 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A5 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A6 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 A7 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A8 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A9 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 A10 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A11 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A12 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A13 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A14 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A15 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A16 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A17 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A18 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A19 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A20 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A21 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A22 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A23 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A24 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 D1 0.02582 -0.00013 0.00458 -0.01733 -0.01278 0.01304 D2 -3.10092 -0.00083 0.00841 -0.04464 -0.03626 -3.13717 D3 3.12414 0.00054 -0.00492 0.03062 0.02573 -3.13332 D4 -0.00260 -0.00016 -0.00109 0.00330 0.00225 -0.00034 D5 1.86165 0.00078 0.02313 0.10318 0.12630 1.98795 D6 -0.26450 0.00030 0.02616 0.10823 0.13434 -0.13016 D7 -2.32925 0.00085 0.02654 0.11034 0.13686 -2.19239 D8 -1.23820 0.00012 0.03230 0.05680 0.08914 -1.14906 D9 2.91883 -0.00036 0.03533 0.06185 0.09718 3.01601 D10 0.85408 0.00019 0.03570 0.06396 0.09970 0.95378 D11 -3.10092 -0.00083 0.00841 -0.04464 -0.03626 -3.13717 D12 -0.00260 -0.00016 -0.00109 0.00330 0.00225 -0.00034 D13 0.02582 -0.00013 0.00458 -0.01733 -0.01278 0.01304 D14 3.12414 0.00054 -0.00492 0.03062 0.02573 -3.13332 D15 1.86165 0.00078 0.02313 0.10318 0.12630 1.98795 D16 -2.32925 0.00085 0.02654 0.11034 0.13686 -2.19239 D17 -0.26450 0.00030 0.02616 0.10823 0.13434 -0.13016 D18 -1.23820 0.00012 0.03230 0.05680 0.08914 -1.14906 D19 0.85408 0.00019 0.03570 0.06396 0.09970 0.95378 D20 2.91883 -0.00036 0.03533 0.06185 0.09718 3.01601 D21 -1.27092 0.00028 -0.01644 0.03722 0.02078 -1.25014 D22 0.86797 0.00010 -0.01988 0.02567 0.00578 0.87375 D23 2.91078 0.00001 -0.01705 0.02991 0.01287 2.92364 D24 2.91078 0.00001 -0.01705 0.02991 0.01287 2.92364 D25 -1.23353 -0.00016 -0.02049 0.01835 -0.00213 -1.23565 D26 0.80928 -0.00025 -0.01765 0.02259 0.00495 0.81424 D27 0.86797 0.00010 -0.01988 0.02567 0.00578 0.87375 D28 3.00685 -0.00008 -0.02332 0.01412 -0.00921 2.99764 D29 -1.23353 -0.00016 -0.02049 0.01835 -0.00213 -1.23565 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.447945 0.001800 NO RMS Displacement 0.108745 0.001200 NO Predicted change in Energy=-4.059367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.716541 -1.496420 -0.116654 2 6 0 -1.893865 -2.521740 -0.132022 3 6 0 -0.214919 1.160690 0.301927 4 6 0 -1.071963 0.790333 1.227466 5 6 0 -2.568575 0.745197 1.049669 6 6 0 -3.102044 -0.717402 1.115424 7 1 0 0.843366 1.170425 0.481095 8 1 0 -1.435867 -2.890641 0.766683 9 1 0 -1.650315 -3.039092 -1.040424 10 1 0 -3.163776 -1.157796 -1.035342 11 1 0 -0.712955 0.486111 2.195575 12 1 0 -3.045215 1.329189 1.831692 13 1 0 -2.841373 1.185170 0.097492 14 1 0 -2.707792 -1.204734 1.999567 15 1 0 -4.184137 -0.693608 1.206537 16 1 0 -0.538623 1.477226 -0.672004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314653 0.000000 3 C 3.673357 4.070315 0.000000 4 C 3.120982 3.673357 1.314653 0.000000 5 C 2.531215 3.538997 2.504286 1.507812 0.000000 6 C 1.507812 2.504286 3.538997 2.531215 1.558239 7 H 4.488018 4.636856 1.073389 2.090461 3.485031 8 H 2.089081 1.074021 4.256759 3.727508 3.818694 9 H 2.090461 1.073389 4.636856 4.488018 4.419562 10 H 1.076417 2.070991 3.982389 3.645708 2.884946 11 H 3.645708 3.982389 2.070991 1.076417 2.196258 12 H 3.447919 4.473414 3.221669 2.132881 1.086183 13 H 2.693022 3.832966 2.634512 2.136246 1.083806 14 H 2.136246 2.634512 3.832966 2.693022 2.173457 15 H 2.132881 3.221669 4.473414 3.447919 2.169057 16 H 3.727508 4.256759 1.074021 2.089081 2.760567 6 7 8 9 10 6 C 0.000000 7 H 4.419562 0.000000 8 H 2.760567 4.665697 0.000000 9 H 3.485031 5.123817 1.825831 0.000000 10 H 2.196258 4.876206 3.039032 2.414511 0.000000 11 H 2.884946 2.414511 3.737216 4.876206 4.375817 12 H 2.169057 4.119513 4.640174 5.410793 3.797240 13 H 2.173457 3.704682 4.362969 4.534078 2.622355 14 H 1.083806 4.534078 2.445420 3.704682 3.069331 15 H 1.086183 5.410793 3.545901 4.119513 2.506517 16 H 3.818694 1.825831 4.685417 4.665697 3.737217 11 12 13 14 15 11 H 0.000000 12 H 2.506517 0.000000 13 H 3.069331 1.752067 0.000000 14 H 2.622355 2.561797 3.057347 0.000000 15 H 3.797240 2.404094 2.561797 1.752067 0.000000 16 H 3.039032 3.545901 2.445420 4.362969 4.640174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499333 -0.044969 0.432588 2 6 0 2.023771 -1.061794 -0.214979 3 6 0 -2.023771 -1.061794 0.214979 4 6 0 -1.499333 -0.044969 -0.432588 5 6 0 -0.750056 1.094379 0.210816 6 6 0 0.750056 1.094379 -0.210816 7 1 0 -2.544934 -1.849867 -0.294428 8 1 0 1.959504 -1.143090 -1.283988 9 1 0 2.544934 -1.849867 0.294428 10 1 0 1.589072 0.008441 1.503927 11 1 0 -1.589071 0.008441 -1.503927 12 1 0 -1.198991 2.037965 -0.085654 13 1 0 -0.820477 1.020856 1.289829 14 1 0 0.820477 1.020856 -1.289829 15 1 0 1.198991 2.037965 0.085654 16 1 0 -1.959504 -1.143090 1.283988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3796264 2.3618043 1.8597595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7927990862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691279954 A.U. after 12 cycles Convg = 0.3745D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001277570 -0.000218846 0.000436767 2 6 -0.000543572 -0.001281839 -0.000000152 3 6 0.000483992 0.001305060 0.000033523 4 6 -0.000682968 0.000983292 0.000661438 5 6 0.000058358 -0.002215730 0.000242504 6 6 0.001014750 0.001797306 -0.000843610 7 1 -0.000002231 -0.000218163 -0.000300043 8 1 0.000728343 -0.000082665 -0.000049342 9 1 0.000344580 0.000084678 0.000108275 10 1 0.000274379 0.000642771 -0.000343212 11 1 0.000020337 -0.000757682 0.000178127 12 1 0.000074515 -0.000293835 0.000219283 13 1 -0.000683628 0.000302402 -0.000311038 14 1 -0.000172292 0.000031342 0.000790489 15 1 0.000015887 0.000258586 -0.000269923 16 1 0.000347119 -0.000336678 -0.000553084 ------------------------------------------------------------------- Cartesian Forces: Max 0.002215730 RMS 0.000672687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001769894 RMS 0.000543809 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.21D-04 DEPred=-4.06D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.4000D+00 1.2226D+00 Trust test= 1.04D+00 RLast= 4.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00115 0.00237 0.00393 0.01261 0.01793 Eigenvalues --- 0.02681 0.02682 0.02741 0.03653 0.04094 Eigenvalues --- 0.04732 0.05353 0.05663 0.08971 0.09491 Eigenvalues --- 0.12158 0.12617 0.14888 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16113 0.20126 0.21928 Eigenvalues --- 0.21952 0.22000 0.28042 0.28519 0.31791 Eigenvalues --- 0.36980 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37336 0.37610 Eigenvalues --- 0.53930 0.64374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.81483882D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21921 -0.21921 Iteration 1 RMS(Cart)= 0.15364380 RMS(Int)= 0.00892503 Iteration 2 RMS(Cart)= 0.01212142 RMS(Int)= 0.00005160 Iteration 3 RMS(Cart)= 0.00005280 RMS(Int)= 0.00002263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R2 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R3 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R4 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 R5 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R6 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R7 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R8 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 R9 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R10 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R11 2.94465 -0.00129 0.00119 -0.00418 -0.00300 2.94165 R12 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R13 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R14 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R15 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 A1 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A2 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A3 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A4 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A5 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A6 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 A7 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A8 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A9 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 A10 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A11 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A12 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A13 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A14 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A15 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A16 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A17 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A18 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A19 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A20 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A21 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A22 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A23 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A24 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 D1 0.01304 -0.00035 -0.00280 -0.01622 -0.01904 -0.00600 D2 -3.13717 0.00036 -0.00795 0.00560 -0.00236 -3.13953 D3 -3.13332 -0.00055 0.00564 -0.01884 -0.01319 3.13668 D4 -0.00034 0.00017 0.00049 0.00299 0.00349 0.00315 D5 1.98795 0.00037 0.02769 0.13122 0.15890 2.14685 D6 -0.13016 -0.00014 0.02945 0.12411 0.15356 0.02339 D7 -2.19239 0.00003 0.03000 0.12729 0.15727 -2.03512 D8 -1.14906 0.00055 0.01954 0.13373 0.15328 -0.99579 D9 3.01601 0.00005 0.02130 0.12662 0.14793 -3.11924 D10 0.95378 0.00022 0.02185 0.12979 0.15165 1.10543 D11 -3.13717 0.00036 -0.00795 0.00560 -0.00236 -3.13953 D12 -0.00034 0.00017 0.00049 0.00299 0.00349 0.00315 D13 0.01304 -0.00035 -0.00280 -0.01622 -0.01904 -0.00600 D14 -3.13332 -0.00055 0.00564 -0.01884 -0.01318 3.13668 D15 1.98795 0.00037 0.02769 0.13122 0.15890 2.14685 D16 -2.19239 0.00003 0.03000 0.12729 0.15727 -2.03512 D17 -0.13016 -0.00014 0.02945 0.12411 0.15356 0.02339 D18 -1.14906 0.00055 0.01954 0.13373 0.15328 -0.99579 D19 0.95378 0.00022 0.02185 0.12979 0.15165 1.10543 D20 3.01601 0.00005 0.02130 0.12662 0.14793 -3.11924 D21 -1.25014 -0.00031 0.00455 0.07594 0.08048 -1.16966 D22 0.87375 0.00026 0.00127 0.08159 0.08286 0.95660 D23 2.92364 -0.00021 0.00282 0.07874 0.08155 3.00520 D24 2.92364 -0.00021 0.00282 0.07874 0.08155 3.00520 D25 -1.23565 0.00036 -0.00047 0.08439 0.08393 -1.15172 D26 0.81424 -0.00010 0.00109 0.08154 0.08263 0.89687 D27 0.87375 0.00026 0.00127 0.08159 0.08286 0.95660 D28 2.99764 0.00082 -0.00202 0.08724 0.08523 3.08287 D29 -1.23565 0.00036 -0.00047 0.08439 0.08393 -1.15172 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.592154 0.001800 NO RMS Displacement 0.151868 0.001200 NO Predicted change in Energy=-2.624211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657774 -1.521808 -0.109050 2 6 0 -1.982489 -2.649459 -0.070910 3 6 0 -0.225974 1.327276 0.296650 4 6 0 -1.042851 0.781455 1.170636 5 6 0 -2.545971 0.735861 1.044956 6 6 0 -3.085238 -0.723434 1.098061 7 1 0 0.837772 1.327742 0.439212 8 1 0 -1.673471 -3.092207 0.857929 9 1 0 -1.704039 -3.173279 -0.965313 10 1 0 -2.947245 -1.104505 -1.058733 11 1 0 -0.644520 0.321705 2.059340 12 1 0 -2.993065 1.301905 1.857574 13 1 0 -2.850393 1.200395 0.113252 14 1 0 -2.731224 -1.207305 2.001986 15 1 0 -4.170399 -0.692015 1.143746 16 1 0 -0.587713 1.790581 -0.602656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314938 0.000000 3 C 3.767695 4.362897 0.000000 4 C 3.090403 3.767695 1.314938 0.000000 5 C 2.537972 3.608748 2.508410 1.509054 0.000000 6 C 1.509054 2.508410 3.608748 2.537972 1.556653 7 H 4.543057 4.902267 1.073256 2.090491 3.488118 8 H 2.090467 1.074364 4.684241 3.937096 3.930692 9 H 2.090491 1.073256 4.902267 4.543057 4.475646 10 H 1.076955 2.072060 3.893063 3.486208 2.823734 11 H 3.486208 3.893063 2.072060 1.076955 2.194542 12 H 3.457368 4.511496 3.177094 2.132156 1.086577 13 H 2.738049 3.950766 2.633878 2.135598 1.084683 14 H 2.135598 2.633878 3.950766 2.738049 2.173964 15 H 2.132156 3.177094 4.511496 3.457368 2.165030 16 H 3.937096 4.684241 1.074364 2.090467 2.768002 6 7 8 9 10 6 C 0.000000 7 H 4.475646 0.000000 8 H 2.768002 5.100746 0.000000 9 H 3.488118 5.356554 1.825299 0.000000 10 H 2.194542 4.741942 3.040896 2.415391 0.000000 11 H 2.823734 2.415391 3.762568 4.741942 4.130253 12 H 2.165030 4.085062 4.695619 5.445875 3.781237 13 H 2.173964 3.704730 4.512884 4.648274 2.587565 14 H 1.084683 4.648274 2.445519 3.704730 3.070054 15 H 1.086577 5.445875 3.475235 4.085062 2.552874 16 H 3.930692 1.825299 5.210930 5.100746 3.762568 11 12 13 14 15 11 H 0.000000 12 H 2.552874 0.000000 13 H 3.070054 1.753089 0.000000 14 H 2.587565 2.526965 3.062440 0.000000 15 H 3.781237 2.423094 2.526965 1.753089 0.000000 16 H 3.040896 3.475235 2.445519 4.512884 4.695619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474859 -0.094533 0.460910 2 6 0 2.173022 -0.997820 -0.191547 3 6 0 -2.173022 -0.997820 0.191547 4 6 0 -1.474859 -0.094533 -0.460910 5 6 0 -0.759297 1.074155 0.171058 6 6 0 0.759297 1.074155 -0.171058 7 1 0 -2.659915 -1.810325 -0.313082 8 1 0 2.280513 -0.965905 -1.260044 9 1 0 2.659915 -1.810325 0.313082 10 1 0 1.384748 -0.160431 1.532064 11 1 0 -1.384748 -0.160431 -1.532064 12 1 0 -1.196901 2.001713 -0.187813 13 1 0 -0.887619 1.044135 1.247705 14 1 0 0.887619 1.044135 -1.247705 15 1 0 1.196901 2.001713 0.187813 16 1 0 -2.280513 -0.965905 1.260044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7028080 2.1927775 1.7852804 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6505638372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691596936 A.U. after 12 cycles Convg = 0.5504D-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 -0.001154683 0.001294476 -0.000378818 2 6 0.000617153 -0.000150818 0.000367688 3 6 0.000024124 -0.000099237 -0.000726908 4 6 -0.000819960 -0.000524505 0.001484936 5 6 0.000261346 -0.002339599 -0.000710283 6 6 0.001882822 0.001503534 -0.000490790 7 1 -0.000026998 0.000226078 0.000018643 8 1 0.000120363 -0.000319889 0.000017380 9 1 -0.000144366 -0.000159259 0.000077348 10 1 0.000162796 -0.000151801 -0.000133816 11 1 0.000242364 -0.000006184 -0.000093139 12 1 -0.000087606 -0.000261498 0.000118087 13 1 -0.000762779 0.000204368 0.000190478 14 1 -0.000532286 0.000300608 0.000534962 15 1 0.000016943 0.000289051 -0.000078504 16 1 0.000200768 0.000194674 -0.000197263 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339599 RMS 0.000668470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002781403 RMS 0.000440404 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -3.17D-04 DEPred=-2.62D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 5.89D-01 DXNew= 2.4000D+00 1.7672D+00 Trust test= 1.21D+00 RLast= 5.89D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532820 trying DSYEV. Eigenvalues --- 0.00100 0.00237 0.00393 0.01264 0.01802 Eigenvalues --- 0.02681 0.02682 0.02712 0.03868 0.04046 Eigenvalues --- 0.04635 0.05343 0.05538 0.09047 0.09505 Eigenvalues --- 0.12154 0.12668 0.14929 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16233 0.19423 0.21963 Eigenvalues --- 0.22000 0.22106 0.28053 0.28519 0.32893 Eigenvalues --- 0.36875 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37310 0.37623 Eigenvalues --- 0.53930 0.63700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.93007067D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19041 -0.37972 0.18931 Iteration 1 RMS(Cart)= 0.04642757 RMS(Int)= 0.00083103 Iteration 2 RMS(Cart)= 0.00116413 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R2 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R3 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R4 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 R5 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R6 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R7 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R8 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 R9 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R10 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R11 2.94165 -0.00278 -0.00159 -0.00768 -0.00928 2.93237 R12 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R13 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R14 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R15 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 A1 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A2 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A3 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A4 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A5 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A6 2.03166 -0.00025 -0.00039 -0.00090 -0.00133 2.03033 A7 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A8 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A9 2.03166 -0.00025 -0.00039 -0.00090 -0.00133 2.03033 A10 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A11 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A12 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A13 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A14 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A15 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A16 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A17 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A18 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A19 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A20 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A21 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A22 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A23 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A24 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 D1 -0.00600 0.00006 -0.00121 0.00357 0.00237 -0.00362 D2 -3.13953 -0.00017 0.00642 -0.01472 -0.00829 3.13536 D3 3.13668 0.00004 -0.00738 0.01042 0.00302 3.13971 D4 0.00315 -0.00019 0.00024 -0.00787 -0.00764 -0.00449 D5 2.14685 0.00010 0.00635 0.02240 0.02877 2.17562 D6 0.02339 -0.00004 0.00381 0.01724 0.02104 0.04444 D7 -2.03512 -0.00015 0.00404 0.01922 0.02327 -2.01185 D8 -0.99579 0.00012 0.01231 0.01583 0.02814 -0.96764 D9 -3.11924 -0.00002 0.00977 0.01067 0.02042 -3.09882 D10 1.10543 -0.00013 0.01000 0.01265 0.02264 1.12808 D11 -3.13953 -0.00017 0.00641 -0.01472 -0.00829 3.13536 D12 0.00315 -0.00019 0.00024 -0.00787 -0.00764 -0.00449 D13 -0.00600 0.00006 -0.00121 0.00357 0.00237 -0.00362 D14 3.13668 0.00004 -0.00738 0.01042 0.00302 3.13971 D15 2.14685 0.00010 0.00635 0.02240 0.02877 2.17562 D16 -2.03512 -0.00015 0.00404 0.01922 0.02327 -2.01185 D17 0.02339 -0.00004 0.00381 0.01724 0.02104 0.04444 D18 -0.99579 0.00012 0.01231 0.01583 0.02814 -0.96764 D19 1.10543 -0.00013 0.01000 0.01265 0.02264 1.12808 D20 -3.11924 -0.00002 0.00977 0.01067 0.02042 -3.09882 D21 -1.16966 -0.00017 0.01139 0.03507 0.04645 -1.12321 D22 0.95660 0.00025 0.01468 0.04218 0.05686 1.01346 D23 3.00520 -0.00014 0.01309 0.03699 0.05008 3.05528 D24 3.00520 -0.00014 0.01309 0.03699 0.05008 3.05528 D25 -1.15172 0.00029 0.01638 0.04410 0.06049 -1.09123 D26 0.89687 -0.00010 0.01480 0.03890 0.05371 0.95058 D27 0.95660 0.00025 0.01468 0.04218 0.05686 1.01346 D28 3.08287 0.00067 0.01797 0.04929 0.06727 -3.13305 D29 -1.15172 0.00029 0.01638 0.04410 0.06049 -1.09123 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.146691 0.001800 NO RMS Displacement 0.046389 0.001200 NO Predicted change in Energy=-6.396345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634666 -1.525606 -0.108597 2 6 0 -1.997029 -2.674443 -0.048603 3 6 0 -0.235029 1.361461 0.287560 4 6 0 -1.032756 0.772306 1.151584 5 6 0 -2.537491 0.730280 1.051768 6 6 0 -3.084384 -0.721492 1.086021 7 1 0 0.830894 1.364363 0.412553 8 1 0 -1.741278 -3.132965 0.888961 9 1 0 -1.705653 -3.206588 -0.933897 10 1 0 -2.872034 -1.096630 -1.067470 11 1 0 -0.614623 0.272845 2.009200 12 1 0 -2.966880 1.277177 1.886902 13 1 0 -2.863472 1.218542 0.139387 14 1 0 -2.765620 -1.206940 2.002444 15 1 0 -4.170115 -0.677608 1.099591 16 1 0 -0.614457 1.868207 -0.580725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315297 0.000000 3 C 3.774964 4.416579 0.000000 4 C 3.071576 3.774964 1.315297 0.000000 5 C 2.538683 3.618709 2.506737 1.508628 0.000000 6 C 1.508628 2.506737 3.618709 2.538683 1.551744 7 H 4.542425 4.951946 1.073230 2.090427 3.486642 8 H 2.092096 1.074559 4.778109 3.977702 3.947800 9 H 2.090427 1.073230 4.951946 4.542425 4.487065 10 H 1.076941 2.072008 3.851248 3.435123 2.817923 11 H 3.435123 3.851248 2.072008 1.076941 2.196212 12 H 3.456584 4.505784 3.166702 2.129888 1.086701 13 H 2.764814 3.992668 2.636493 2.138970 1.084943 14 H 2.138970 2.636493 3.992668 2.764814 2.169943 15 H 2.129888 3.166702 4.505784 3.456584 2.156362 16 H 3.977702 4.778109 1.074559 2.092096 2.767303 6 7 8 9 10 6 C 0.000000 7 H 4.487065 0.000000 8 H 2.767303 5.202786 0.000000 9 H 3.486642 5.398203 1.824692 0.000000 10 H 2.196212 4.686003 3.041856 2.414583 0.000000 11 H 2.817923 2.414583 3.758169 4.686003 4.054290 12 H 2.156362 4.074848 4.684798 5.445342 3.791078 13 H 2.169943 3.707320 4.555962 4.698326 2.610862 14 H 1.084943 4.698326 2.449224 3.707320 3.073738 15 H 1.086701 5.445342 3.460114 4.074848 2.560615 16 H 3.947800 1.824692 5.333050 5.202786 3.758169 11 12 13 14 15 11 H 0.000000 12 H 2.560615 0.000000 13 H 3.073738 1.751554 0.000000 14 H 2.610862 2.494933 3.059987 0.000000 15 H 3.791078 2.426688 2.494933 1.751554 0.000000 16 H 3.041856 3.460114 2.449224 4.555962 4.684798 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462804 -0.112140 0.467812 2 6 0 2.200196 -0.981044 -0.188897 3 6 0 -2.200196 -0.981044 0.188897 4 6 0 -1.462804 -0.112140 -0.467812 5 6 0 -0.760940 1.070998 0.151486 6 6 0 0.760940 1.070998 -0.151486 7 1 0 -2.681706 -1.802691 -0.305944 8 1 0 2.355647 -0.906176 -1.249513 9 1 0 2.681706 -1.802691 0.305944 10 1 0 1.328920 -0.221567 1.530781 11 1 0 -1.328920 -0.221567 -1.530781 12 1 0 -1.188414 1.988182 -0.244694 13 1 0 -0.916343 1.075367 1.225233 14 1 0 0.916343 1.075367 -1.225233 15 1 0 1.188414 1.988182 0.244694 16 1 0 -2.355647 -0.906176 1.249513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7837252 2.1682918 1.7747517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5854449688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691660367 A.U. after 11 cycles Convg = 0.2211D-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 -0.000090661 0.000731970 0.000016001 2 6 -0.000176694 -0.000528979 0.000086137 3 6 0.000151202 0.000538924 -0.000071855 4 6 -0.000434692 -0.000527138 0.000278269 5 6 0.000027669 -0.000600559 -0.000106567 6 6 0.000411052 0.000429498 -0.000139181 7 1 0.000055670 -0.000083471 -0.000133177 8 1 0.000192909 0.000045687 -0.000000331 9 1 0.000166483 -0.000003152 0.000008737 10 1 0.000014566 -0.000028886 0.000063277 11 1 -0.000027687 0.000034007 -0.000055924 12 1 -0.000155802 0.000140568 0.000066067 13 1 0.000094485 0.000140760 0.000068348 14 1 -0.000092692 -0.000141459 -0.000069351 15 1 -0.000182056 -0.000008829 0.000123186 16 1 0.000046248 -0.000138940 -0.000133635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731970 RMS 0.000240614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547561 RMS 0.000161357 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -6.34D-05 DEPred=-6.40D-05 R= 9.92D-01 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.9721D+00 5.6982D-01 Trust test= 9.92D-01 RLast= 1.90D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00121 0.00237 0.00330 0.01262 0.01832 Eigenvalues --- 0.02681 0.02681 0.02701 0.04002 0.04152 Eigenvalues --- 0.04706 0.05343 0.05488 0.09096 0.09822 Eigenvalues --- 0.12160 0.12709 0.14965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16147 0.19752 0.21965 Eigenvalues --- 0.22000 0.22274 0.27610 0.28519 0.29811 Eigenvalues --- 0.36873 0.37223 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37722 Eigenvalues --- 0.53930 0.62610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.00499636D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89022 0.08264 -0.07996 0.10710 Iteration 1 RMS(Cart)= 0.01814556 RMS(Int)= 0.00010580 Iteration 2 RMS(Cart)= 0.00015643 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R2 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R3 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R4 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 R5 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R6 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R7 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R8 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 R9 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R10 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R11 2.93237 -0.00055 0.00052 -0.00161 -0.00109 2.93128 R12 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R13 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R14 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R15 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 A1 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A2 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A3 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A4 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A5 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A6 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 A7 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A8 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A9 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 A10 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A11 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A12 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A13 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A14 1.90630 0.00019 0.00010 0.00098 0.00108 1.90738 A15 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A16 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A17 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A18 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A19 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A20 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A21 1.90630 0.00019 0.00010 0.00097 0.00108 1.90738 A22 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A23 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A24 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 D1 -0.00362 -0.00015 0.00162 -0.00512 -0.00349 -0.00711 D2 3.13536 0.00013 0.00486 -0.00070 0.00416 3.13952 D3 3.13971 -0.00017 -0.00273 -0.00084 -0.00357 3.13614 D4 -0.00449 0.00011 0.00050 0.00358 0.00408 -0.00041 D5 2.17562 -0.00005 -0.02100 0.00147 -0.01952 2.15610 D6 0.04444 -0.00006 -0.02087 0.00140 -0.01947 0.02497 D7 -2.01185 -0.00001 -0.02148 0.00297 -0.01851 -2.03035 D8 -0.96764 -0.00003 -0.01680 -0.00265 -0.01944 -0.98709 D9 -3.09882 -0.00004 -0.01666 -0.00272 -0.01939 -3.11821 D10 1.12808 0.00001 -0.01728 -0.00115 -0.01843 1.10965 D11 3.13536 0.00013 0.00486 -0.00070 0.00416 3.13952 D12 -0.00449 0.00011 0.00050 0.00358 0.00408 -0.00041 D13 -0.00362 -0.00015 0.00162 -0.00512 -0.00349 -0.00711 D14 3.13971 -0.00017 -0.00273 -0.00084 -0.00357 3.13614 D15 2.17562 -0.00005 -0.02100 0.00147 -0.01952 2.15610 D16 -2.01185 -0.00001 -0.02148 0.00297 -0.01851 -2.03035 D17 0.04444 -0.00006 -0.02087 0.00140 -0.01947 0.02497 D18 -0.96764 -0.00003 -0.01680 -0.00265 -0.01944 -0.98709 D19 1.12808 0.00001 -0.01728 -0.00115 -0.01843 1.10965 D20 -3.09882 -0.00004 -0.01666 -0.00272 -0.01939 -3.11821 D21 -1.12321 0.00017 -0.00951 0.00740 -0.00211 -1.12532 D22 1.01346 0.00004 -0.00911 0.00611 -0.00300 1.01046 D23 3.05528 0.00008 -0.00909 0.00574 -0.00335 3.05193 D24 3.05528 0.00008 -0.00909 0.00574 -0.00335 3.05193 D25 -1.09123 -0.00006 -0.00869 0.00445 -0.00424 -1.09547 D26 0.95058 -0.00002 -0.00867 0.00408 -0.00458 0.94600 D27 1.01346 0.00004 -0.00911 0.00611 -0.00300 1.01046 D28 -3.13305 -0.00009 -0.00871 0.00482 -0.00389 -3.13694 D29 -1.09123 -0.00006 -0.00869 0.00445 -0.00424 -1.09547 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.069927 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-7.459919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.640079 -1.519735 -0.110156 2 6 0 -1.984756 -2.659173 -0.052832 3 6 0 -0.235448 1.341568 0.285149 4 6 0 -1.036661 0.770068 1.158362 5 6 0 -2.540818 0.731317 1.055756 6 6 0 -3.089197 -0.719355 1.086592 7 1 0 0.830611 1.340504 0.409626 8 1 0 -1.710165 -3.109210 0.883512 9 1 0 -1.690825 -3.188401 -0.939117 10 1 0 -2.893222 -1.097437 -1.067824 11 1 0 -0.621645 0.284652 2.025356 12 1 0 -2.971757 1.278384 1.890247 13 1 0 -2.863426 1.221887 0.143493 14 1 0 -2.770521 -1.208392 2.001058 15 1 0 -4.175091 -0.674972 1.101766 16 1 0 -0.611593 1.831203 -0.594309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315695 0.000000 3 C 3.758400 4.379525 0.000000 4 C 3.069738 3.758400 1.315695 0.000000 5 C 2.537014 3.610208 2.506187 1.508151 0.000000 6 C 1.508151 2.506187 3.610208 2.537014 1.551168 7 H 4.527343 4.913000 1.073303 2.091102 3.486421 8 H 2.092498 1.074558 4.726759 3.946891 3.933103 9 H 2.091102 1.073303 4.913000 4.527343 4.479532 10 H 1.076822 2.072327 3.852667 3.448232 2.824557 11 H 3.448232 3.852667 2.072327 1.076822 2.196102 12 H 3.455589 4.500454 3.172967 2.130408 1.086906 13 H 2.762375 3.984123 2.634513 2.138030 1.084877 14 H 2.138030 2.634513 3.984123 2.762375 2.169984 15 H 2.130408 3.172967 4.500454 3.455589 2.156529 16 H 3.946891 4.726759 1.074558 2.092498 2.766654 6 7 8 9 10 6 C 0.000000 7 H 4.479532 0.000000 8 H 2.766654 5.145878 0.000000 9 H 3.486421 5.356093 1.824451 0.000000 10 H 2.196102 4.689706 3.042132 2.415462 0.000000 11 H 2.824557 2.415462 3.742590 4.689706 4.078970 12 H 2.156529 4.080944 4.675052 5.440428 3.794849 13 H 2.169984 3.705511 4.542691 4.690169 2.616761 14 H 1.084877 4.690169 2.446706 3.705511 3.073338 15 H 1.086906 5.440428 3.471168 4.080944 2.555149 16 H 3.933103 1.824451 5.272428 5.145878 3.742590 11 12 13 14 15 11 H 0.000000 12 H 2.555149 0.000000 13 H 3.073338 1.751022 0.000000 14 H 2.616761 2.497364 3.060300 0.000000 15 H 3.794849 2.425967 2.497364 1.751022 0.000000 16 H 3.042132 3.471168 2.446706 4.542691 4.675052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461884 -0.107236 0.467674 2 6 0 2.181266 -0.988957 -0.192714 3 6 0 -2.181266 -0.988957 0.192714 4 6 0 -1.461884 -0.107236 -0.467674 5 6 0 -0.760475 1.075188 0.152342 6 6 0 0.760475 1.075188 -0.152342 7 1 0 -2.661049 -1.812234 -0.301253 8 1 0 2.317316 -0.927481 -1.256850 9 1 0 2.661049 -1.812234 0.301253 10 1 0 1.344480 -0.205228 1.533582 11 1 0 -1.344480 -0.205227 -1.533582 12 1 0 -1.188783 1.993410 -0.241088 13 1 0 -0.915459 1.077568 1.226089 14 1 0 0.915459 1.077568 -1.226089 15 1 0 1.188783 1.993410 0.241088 16 1 0 -2.317316 -0.927481 1.256850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7287541 2.1916670 1.7861954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7579190386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691665945 A.U. after 10 cycles Convg = 0.5772D-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 -0.000047590 -0.000159122 0.000000925 2 6 0.000121249 0.000138910 -0.000038405 3 6 -0.000000364 -0.000186049 -0.000029311 4 6 0.000066606 0.000151718 -0.000011570 5 6 -0.000081152 -0.000142104 0.000020078 6 6 0.000030677 0.000161781 0.000008193 7 1 -0.000012197 0.000042843 0.000019166 8 1 -0.000058020 -0.000032184 0.000020130 9 1 -0.000041888 -0.000021755 0.000011129 10 1 0.000035297 0.000028947 -0.000008114 11 1 0.000003664 -0.000044142 -0.000013712 12 1 -0.000009917 0.000025224 0.000017411 13 1 0.000014917 0.000016578 -0.000041669 14 1 0.000028464 -0.000033493 0.000017368 15 1 -0.000030341 -0.000009526 0.000005141 16 1 -0.000019406 0.000062375 0.000023241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186049 RMS 0.000065454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081848 RMS 0.000028320 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -5.58D-06 DEPred=-7.46D-06 R= 7.48D-01 SS= 1.41D+00 RLast= 6.81D-02 DXNew= 2.9721D+00 2.0443D-01 Trust test= 7.48D-01 RLast= 6.81D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00132 0.00237 0.00346 0.01262 0.01916 Eigenvalues --- 0.02681 0.02681 0.02732 0.04005 0.04509 Eigenvalues --- 0.04669 0.05341 0.05534 0.09092 0.09667 Eigenvalues --- 0.12128 0.12705 0.14928 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.19794 0.21668 Eigenvalues --- 0.21961 0.22000 0.27600 0.28519 0.28985 Eigenvalues --- 0.36870 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37248 0.37602 Eigenvalues --- 0.53930 0.63379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.34903952D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84328 0.19584 -0.02058 -0.01822 -0.00032 Iteration 1 RMS(Cart)= 0.00887292 RMS(Int)= 0.00003452 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R2 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R3 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R4 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 R5 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R6 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R7 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R8 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 R9 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R10 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R11 2.93128 -0.00008 -0.00025 -0.00045 -0.00070 2.93059 R12 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R13 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R14 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R15 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 A1 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A2 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A3 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A4 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A5 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A6 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 A7 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A8 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A9 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 A10 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A11 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A12 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A13 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A14 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A15 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A16 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A17 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A18 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A19 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A20 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A21 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A22 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A23 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A24 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 D1 -0.00711 0.00007 0.00028 0.00139 0.00167 -0.00544 D2 3.13952 -0.00003 -0.00103 0.00042 -0.00061 3.13892 D3 3.13614 0.00005 0.00044 0.00021 0.00065 3.13679 D4 -0.00041 -0.00005 -0.00087 -0.00075 -0.00162 -0.00204 D5 2.15610 0.00000 0.00717 0.00096 0.00813 2.16423 D6 0.02497 0.00000 0.00676 0.00131 0.00807 0.03304 D7 -2.03035 0.00001 0.00677 0.00166 0.00843 -2.02192 D8 -0.98709 0.00002 0.00702 0.00209 0.00911 -0.97798 D9 -3.11821 0.00002 0.00661 0.00244 0.00905 -3.10916 D10 1.10965 0.00003 0.00662 0.00279 0.00941 1.11906 D11 3.13952 -0.00003 -0.00103 0.00042 -0.00061 3.13892 D12 -0.00041 -0.00005 -0.00087 -0.00075 -0.00162 -0.00204 D13 -0.00711 0.00007 0.00028 0.00139 0.00167 -0.00544 D14 3.13614 0.00005 0.00044 0.00021 0.00065 3.13679 D15 2.15610 0.00000 0.00717 0.00096 0.00813 2.16423 D16 -2.03035 0.00001 0.00677 0.00166 0.00843 -2.02192 D17 0.02497 0.00000 0.00676 0.00131 0.00807 0.03304 D18 -0.98709 0.00002 0.00702 0.00209 0.00911 -0.97798 D19 1.10965 0.00003 0.00662 0.00279 0.00941 1.11906 D20 -3.11821 0.00002 0.00661 0.00244 0.00905 -3.10916 D21 -1.12532 0.00003 0.00365 0.00252 0.00617 -1.11915 D22 1.01046 0.00001 0.00423 0.00160 0.00583 1.01629 D23 3.05193 0.00002 0.00400 0.00188 0.00588 3.05781 D24 3.05193 0.00002 0.00400 0.00188 0.00588 3.05781 D25 -1.09547 -0.00001 0.00459 0.00096 0.00554 -1.08993 D26 0.94600 0.00001 0.00435 0.00124 0.00560 0.95159 D27 1.01046 0.00001 0.00423 0.00160 0.00583 1.01629 D28 -3.13694 -0.00002 0.00482 0.00067 0.00549 -3.13145 D29 -1.09547 -0.00001 0.00459 0.00096 0.00554 -1.08993 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.032589 0.001800 NO RMS Displacement 0.008865 0.001200 NO Predicted change in Energy=-1.115129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.635900 -1.520683 -0.109251 2 6 0 -1.988676 -2.664611 -0.049109 3 6 0 -0.236829 1.349074 0.284396 4 6 0 -1.035325 0.768866 1.154368 5 6 0 -2.539799 0.730734 1.055724 6 6 0 -3.088491 -0.719445 1.085658 7 1 0 0.829562 1.347637 0.405910 8 1 0 -1.725408 -3.118867 0.888486 9 1 0 -1.692163 -3.194604 -0.934064 10 1 0 -2.878282 -1.094495 -1.067989 11 1 0 -0.617640 0.274322 2.014909 12 1 0 -2.968484 1.276840 1.892097 13 1 0 -2.864263 1.223056 0.144993 14 1 0 -2.772595 -1.208426 2.001188 15 1 0 -4.174491 -0.674939 1.097746 16 1 0 -0.615811 1.848448 -0.588381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315708 0.000000 3 C 3.761118 4.392022 0.000000 4 C 3.066042 3.761118 1.315708 0.000000 5 C 2.536786 3.612861 2.506184 1.508187 0.000000 6 C 1.508187 2.506184 3.612861 2.536786 1.550799 7 H 4.527922 4.924190 1.073292 2.091164 3.486462 8 H 2.092526 1.074589 4.747976 3.957446 3.938353 9 H 2.091164 1.073292 4.924190 4.527922 4.481743 10 H 1.076831 2.072386 3.844118 3.436201 2.820671 11 H 3.436201 3.844118 2.072386 1.076831 2.196143 12 H 3.455741 4.501483 3.170467 2.130584 1.086979 13 H 2.764940 3.989772 2.634146 2.137789 1.084937 14 H 2.137789 2.634146 3.989772 2.764940 2.169893 15 H 2.130584 3.170467 4.501483 3.455741 2.156363 16 H 3.957446 4.747976 1.074589 2.092526 2.766604 6 7 8 9 10 6 C 0.000000 7 H 4.481743 0.000000 8 H 2.766604 5.168211 0.000000 9 H 3.486462 5.365312 1.824426 0.000000 10 H 2.196143 4.678086 3.042202 2.415631 0.000000 11 H 2.820671 2.415631 3.742955 4.678086 4.060594 12 H 2.156363 4.079083 4.677041 5.441507 3.793873 13 H 2.169893 3.705124 4.549952 4.696158 2.615829 14 H 1.084937 4.696158 2.446322 3.705123 3.073109 15 H 1.086979 5.441507 3.466205 4.079083 2.558631 16 H 3.938353 1.824426 5.299675 5.168211 3.742955 11 12 13 14 15 11 H 0.000000 12 H 2.558631 0.000000 13 H 3.073109 1.751036 0.000000 14 H 2.615829 2.495360 3.060386 0.000000 15 H 3.793873 2.427939 2.495360 1.751036 0.000000 16 H 3.042202 3.466205 2.446322 4.549952 4.677041 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459651 -0.110320 0.468587 2 6 0 2.187685 -0.985493 -0.191054 3 6 0 -2.187685 -0.985493 0.191054 4 6 0 -1.459651 -0.110320 -0.468587 5 6 0 -0.760757 1.074398 0.149975 6 6 0 0.760757 1.074398 -0.149975 7 1 0 -2.665634 -1.810533 -0.301723 8 1 0 2.334752 -0.915445 -1.253225 9 1 0 2.665634 -1.810533 0.301723 10 1 0 1.331731 -0.216440 1.532513 11 1 0 -1.331731 -0.216440 -1.532513 12 1 0 -1.188522 1.991320 -0.247259 13 1 0 -0.919321 1.079585 1.223250 14 1 0 0.919321 1.079585 -1.223250 15 1 0 1.188522 1.991320 0.247259 16 1 0 -2.334752 -0.915445 1.253225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476222 2.1856056 1.7834205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7339382292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691666965 A.U. after 9 cycles Convg = 0.7307D-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 0.000064909 -0.000071163 -0.000060743 2 6 -0.000043642 0.000035391 -0.000006486 3 6 -0.000029776 -0.000006764 0.000047611 4 6 0.000107940 0.000003761 -0.000036083 5 6 -0.000057038 0.000026341 0.000025107 6 6 -0.000053986 0.000016952 0.000037086 7 1 -0.000007016 -0.000004184 0.000007293 8 1 0.000007104 0.000014478 0.000007177 9 1 -0.000005904 0.000009222 -0.000000055 10 1 0.000002530 -0.000009252 -0.000001591 11 1 0.000007060 0.000005515 -0.000003780 12 1 0.000002343 -0.000005903 -0.000004944 13 1 -0.000004115 -0.000009631 -0.000011503 14 1 0.000012416 0.000006394 0.000006853 15 1 0.000007774 0.000001959 -0.000000724 16 1 -0.000010599 -0.000013115 -0.000005219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107940 RMS 0.000029984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072225 RMS 0.000018436 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.02D-06 DEPred=-1.12D-06 R= 9.15D-01 SS= 1.41D+00 RLast= 3.50D-02 DXNew= 2.9721D+00 1.0492D-01 Trust test= 9.15D-01 RLast= 3.50D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00140 0.00237 0.00346 0.01262 0.01946 Eigenvalues --- 0.02681 0.02681 0.02775 0.04004 0.04515 Eigenvalues --- 0.04596 0.05340 0.05527 0.09093 0.09791 Eigenvalues --- 0.12050 0.12705 0.15147 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16205 0.19709 0.21561 Eigenvalues --- 0.21961 0.22000 0.28070 0.28519 0.28671 Eigenvalues --- 0.36775 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37738 Eigenvalues --- 0.53930 0.64323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.13504901D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82564 0.14711 0.02693 -0.00156 0.00188 Iteration 1 RMS(Cart)= 0.00126756 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R2 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R3 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R4 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R5 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R6 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R7 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R8 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R9 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R10 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R11 2.93059 0.00000 0.00016 -0.00011 0.00005 2.93063 R12 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R13 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R14 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R15 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 A1 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A2 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A3 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A4 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A5 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A6 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 A7 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A8 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A9 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 A10 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A11 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A12 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A13 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A14 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A15 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A16 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A17 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A18 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A19 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A20 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A21 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A22 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A23 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A24 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 D1 -0.00544 -0.00001 -0.00016 -0.00018 -0.00034 -0.00578 D2 3.13892 0.00000 0.00000 -0.00008 -0.00008 3.13884 D3 3.13679 -0.00001 0.00001 -0.00022 -0.00022 3.13657 D4 -0.00204 0.00000 0.00017 -0.00012 0.00005 -0.00199 D5 2.16423 -0.00001 -0.00119 0.00002 -0.00118 2.16305 D6 0.03304 0.00001 -0.00117 0.00016 -0.00101 0.03203 D7 -2.02192 0.00000 -0.00127 0.00014 -0.00113 -2.02305 D8 -0.97798 -0.00001 -0.00136 0.00006 -0.00130 -0.97927 D9 -3.10916 0.00000 -0.00133 0.00020 -0.00113 -3.11029 D10 1.11906 -0.00001 -0.00143 0.00018 -0.00125 1.11780 D11 3.13892 0.00000 0.00000 -0.00008 -0.00008 3.13884 D12 -0.00204 0.00000 0.00017 -0.00012 0.00005 -0.00199 D13 -0.00544 -0.00001 -0.00016 -0.00018 -0.00034 -0.00578 D14 3.13679 -0.00001 0.00001 -0.00022 -0.00022 3.13657 D15 2.16423 -0.00001 -0.00119 0.00002 -0.00118 2.16305 D16 -2.02192 0.00000 -0.00127 0.00014 -0.00113 -2.02305 D17 0.03304 0.00001 -0.00117 0.00016 -0.00101 0.03203 D18 -0.97798 -0.00001 -0.00136 0.00006 -0.00130 -0.97927 D19 1.11906 -0.00001 -0.00143 0.00018 -0.00125 1.11780 D20 -3.10916 0.00000 -0.00133 0.00020 -0.00113 -3.11029 D21 -1.11915 0.00000 -0.00118 0.00030 -0.00088 -1.12003 D22 1.01629 0.00000 -0.00111 0.00014 -0.00097 1.01533 D23 3.05781 0.00000 -0.00110 0.00017 -0.00093 3.05688 D24 3.05781 0.00000 -0.00110 0.00017 -0.00093 3.05688 D25 -1.08993 0.00000 -0.00103 0.00001 -0.00102 -1.09095 D26 0.95159 0.00000 -0.00102 0.00004 -0.00099 0.95060 D27 1.01629 0.00000 -0.00111 0.00014 -0.00097 1.01533 D28 -3.13145 0.00000 -0.00103 -0.00002 -0.00105 -3.13250 D29 -1.08993 0.00000 -0.00103 0.00001 -0.00102 -1.09095 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004824 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-6.148682D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636501 -1.520573 -0.109510 2 6 0 -1.988161 -2.663824 -0.049668 3 6 0 -0.236633 1.348009 0.284556 4 6 0 -1.035404 0.769021 1.155009 5 6 0 -2.539960 0.730809 1.055770 6 6 0 -3.088625 -0.719405 1.085776 7 1 0 0.829698 1.346788 0.406519 8 1 0 -1.723272 -3.117323 0.887837 9 1 0 -1.692127 -3.193821 -0.934770 10 1 0 -2.880351 -1.094991 -1.068141 11 1 0 -0.618013 0.275772 2.016429 12 1 0 -2.969019 1.277090 1.891816 13 1 0 -2.864081 1.222788 0.144727 14 1 0 -2.772183 -1.208390 2.001120 15 1 0 -4.174604 -0.674937 1.098390 16 1 0 -0.615358 1.845896 -0.589182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315656 0.000000 3 C 3.760774 4.390258 0.000000 4 C 3.066718 3.760774 1.315656 0.000000 5 C 2.536912 3.612480 2.506196 1.508309 0.000000 6 C 1.508309 2.506196 3.612480 2.536912 1.550824 7 H 4.527977 4.922747 1.073284 2.091090 3.486481 8 H 2.092438 1.074589 4.744811 3.955782 3.937423 9 H 2.091090 1.073284 4.922747 4.527977 4.481495 10 H 1.076827 2.072324 3.845424 3.438134 2.821420 11 H 3.438134 3.845424 2.072324 1.076827 2.196316 12 H 3.455835 4.501361 3.170843 2.130700 1.086963 13 H 2.764500 3.988832 2.634144 2.137903 1.084941 14 H 2.137903 2.634144 3.988832 2.764500 2.169817 15 H 2.130700 3.170843 4.501361 3.455835 2.156386 16 H 3.955782 4.744811 1.074589 2.092438 2.766474 6 7 8 9 10 6 C 0.000000 7 H 4.481495 0.000000 8 H 2.766474 5.165037 0.000000 9 H 3.486481 5.364306 1.824477 0.000000 10 H 2.196316 4.679890 3.042122 2.415523 0.000000 11 H 2.821420 2.415523 3.742781 4.679890 4.063464 12 H 2.156386 4.079364 4.676615 5.441424 3.794203 13 H 2.169817 3.705119 4.548650 4.695234 2.615992 14 H 1.084941 4.695234 2.446148 3.705119 3.073260 15 H 1.086963 5.441424 3.466787 4.079364 2.558397 16 H 3.937423 1.824477 5.295526 5.165037 3.742781 11 12 13 14 15 11 H 0.000000 12 H 2.558397 0.000000 13 H 3.073260 1.751079 0.000000 14 H 2.615992 2.495657 3.060272 0.000000 15 H 3.794203 2.427627 2.495657 1.751079 0.000000 16 H 3.042122 3.466787 2.446148 4.548650 4.676615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460033 -0.109943 0.468503 2 6 0 2.186774 -0.985958 -0.191341 3 6 0 -2.186774 -0.985958 0.191341 4 6 0 -1.460033 -0.109943 -0.468503 5 6 0 -0.760704 1.074542 0.150312 6 6 0 0.760704 1.074542 -0.150312 7 1 0 -2.665148 -1.810672 -0.301551 8 1 0 2.332072 -0.917047 -1.253830 9 1 0 2.665148 -1.810672 0.301551 10 1 0 1.333683 -0.214996 1.532718 11 1 0 -1.333683 -0.214996 -1.532718 12 1 0 -1.188566 1.991677 -0.246279 13 1 0 -0.918648 1.079190 1.223684 14 1 0 0.918648 1.079190 -1.223684 15 1 0 1.188566 1.991677 0.246279 16 1 0 -2.332072 -0.917047 1.253830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448236 2.1864054 1.7837914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7353169735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles Convg = 0.8620D-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 -0.000000180 0.000002850 0.000000356 2 6 0.000001920 0.000000664 0.000003763 3 6 -0.000002530 -0.000000426 -0.000003421 4 6 -0.000001855 -0.000002054 0.000000785 5 6 -0.000004579 -0.000004474 -0.000000409 6 6 0.000001023 0.000005859 0.000002400 7 1 0.000000816 -0.000000121 -0.000002350 8 1 -0.000001670 -0.000003052 -0.000000503 9 1 0.000002157 -0.000001039 0.000000685 10 1 -0.000004786 0.000003648 0.000002995 11 1 -0.000005975 0.000000546 0.000003032 12 1 0.000005880 0.000001489 -0.000001272 13 1 0.000004777 0.000004448 -0.000002491 14 1 0.000001278 -0.000006809 -0.000000901 15 1 0.000002323 -0.000004688 -0.000003323 16 1 0.000001400 0.000003156 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006809 RMS 0.000003019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008181 RMS 0.000003285 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.62D-08 DEPred=-6.15D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 5.06D-03 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00137 0.00237 0.00348 0.01262 0.01911 Eigenvalues --- 0.02681 0.02681 0.02883 0.04005 0.04570 Eigenvalues --- 0.04600 0.05340 0.05440 0.09093 0.10038 Eigenvalues --- 0.12188 0.12705 0.15319 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16580 0.20060 0.21091 Eigenvalues --- 0.21961 0.22000 0.28402 0.28519 0.29822 Eigenvalues --- 0.36731 0.37170 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37707 Eigenvalues --- 0.53930 0.65164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.73039103D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87852 0.12572 -0.00174 -0.00533 0.00283 Iteration 1 RMS(Cart)= 0.00005467 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R2 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R3 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R7 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R11 2.93063 0.00000 0.00001 -0.00001 0.00000 2.93063 R12 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R13 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R14 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R15 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 A1 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A2 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A3 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A4 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A5 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A6 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A7 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A8 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A9 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A10 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A11 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A12 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A13 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A14 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A15 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A16 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A17 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A18 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A19 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A20 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A21 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A22 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A23 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A24 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 D1 -0.00578 0.00000 0.00003 0.00002 0.00006 -0.00573 D2 3.13884 0.00000 0.00004 -0.00001 0.00003 3.13887 D3 3.13657 0.00000 0.00001 0.00006 0.00007 3.13665 D4 -0.00199 0.00000 0.00002 0.00003 0.00005 -0.00194 D5 2.16305 0.00000 0.00005 -0.00003 0.00002 2.16307 D6 0.03203 0.00000 0.00005 -0.00004 0.00001 0.03204 D7 -2.02305 0.00000 0.00006 -0.00003 0.00003 -2.02303 D8 -0.97927 0.00000 0.00007 -0.00007 0.00000 -0.97927 D9 -3.11029 0.00000 0.00007 -0.00008 -0.00001 -3.11030 D10 1.11780 0.00000 0.00008 -0.00007 0.00001 1.11782 D11 3.13884 0.00000 0.00004 -0.00001 0.00003 3.13887 D12 -0.00199 0.00000 0.00002 0.00003 0.00005 -0.00194 D13 -0.00578 0.00000 0.00003 0.00002 0.00006 -0.00573 D14 3.13657 0.00000 0.00001 0.00006 0.00007 3.13665 D15 2.16305 0.00000 0.00005 -0.00003 0.00002 2.16307 D16 -2.02305 0.00000 0.00006 -0.00003 0.00003 -2.02303 D17 0.03203 0.00000 0.00005 -0.00004 0.00001 0.03204 D18 -0.97927 0.00000 0.00007 -0.00007 0.00000 -0.97927 D19 1.11780 0.00000 0.00008 -0.00007 0.00001 1.11782 D20 -3.11029 0.00000 0.00007 -0.00008 -0.00001 -3.11030 D21 -1.12003 0.00000 0.00000 0.00001 0.00000 -1.12003 D22 1.01533 0.00000 -0.00003 0.00000 -0.00003 1.01530 D23 3.05688 0.00000 -0.00001 0.00004 0.00003 3.05691 D24 3.05688 0.00000 -0.00001 0.00004 0.00003 3.05691 D25 -1.09095 0.00000 -0.00003 0.00003 0.00000 -1.09095 D26 0.95060 0.00001 -0.00002 0.00008 0.00006 0.95066 D27 1.01533 0.00000 -0.00003 0.00000 -0.00003 1.01530 D28 -3.13250 -0.00001 -0.00005 -0.00001 -0.00006 -3.13256 D29 -1.09095 0.00000 -0.00003 0.00003 0.00000 -1.09095 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.478246D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3157 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0746 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0733 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3157 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0746 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5083 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0768 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5508 -DE/DX = 0.0 ! ! R12 R(5,12) 1.087 -DE/DX = 0.0 ! ! R13 R(5,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(6,14) 1.0849 -DE/DX = 0.0 ! ! R15 R(6,15) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.9762 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.7037 -DE/DX = 0.0 ! ! A3 A(6,1,10) 115.3202 -DE/DX = 0.0 ! ! A4 A(1,2,8) 121.862 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.8375 -DE/DX = 0.0 ! ! A6 A(8,2,9) 116.3004 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.8375 -DE/DX = 0.0 ! ! A8 A(4,3,16) 121.862 -DE/DX = 0.0 ! ! A9 A(7,3,16) 116.3004 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9762 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.7037 -DE/DX = 0.0 ! ! A12 A(5,4,11) 115.3202 -DE/DX = 0.0 ! ! A13 A(4,5,6) 112.0445 -DE/DX = 0.0 ! ! A14 A(4,5,12) 109.2937 -DE/DX = 0.0 ! ! A15 A(4,5,13) 109.9843 -DE/DX = 0.0 ! ! A16 A(6,5,12) 108.3872 -DE/DX = 0.0 ! ! A17 A(6,5,13) 109.5481 -DE/DX = 0.0 ! ! A18 A(12,5,13) 107.4607 -DE/DX = 0.0 ! ! A19 A(1,6,5) 112.0445 -DE/DX = 0.0 ! ! A20 A(1,6,14) 109.9843 -DE/DX = 0.0 ! ! A21 A(1,6,15) 109.2937 -DE/DX = 0.0 ! ! A22 A(5,6,14) 109.5481 -DE/DX = 0.0 ! ! A23 A(5,6,15) 108.3872 -DE/DX = 0.0 ! ! A24 A(14,6,15) 107.4607 -DE/DX = 0.0 ! ! D1 D(6,1,2,8) -0.3314 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.842 -DE/DX = 0.0 ! ! D3 D(10,1,2,8) 179.7124 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) -0.1142 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 123.9338 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 1.8354 -DE/DX = 0.0 ! ! D7 D(2,1,6,15) -115.9125 -DE/DX = 0.0 ! ! D8 D(10,1,6,5) -56.1083 -DE/DX = 0.0 ! ! D9 D(10,1,6,14) -178.2066 -DE/DX = 0.0 ! ! D10 D(10,1,6,15) 64.0454 -DE/DX = 0.0 ! ! D11 D(7,3,4,5) 179.842 -DE/DX = 0.0 ! ! D12 D(7,3,4,11) -0.1142 -DE/DX = 0.0 ! ! D13 D(16,3,4,5) -0.3314 -DE/DX = 0.0 ! ! D14 D(16,3,4,11) 179.7124 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 123.9338 -DE/DX = 0.0 ! ! D16 D(3,4,5,12) -115.9125 -DE/DX = 0.0 ! ! D17 D(3,4,5,13) 1.8354 -DE/DX = 0.0 ! ! D18 D(11,4,5,6) -56.1083 -DE/DX = 0.0 ! ! D19 D(11,4,5,12) 64.0454 -DE/DX = 0.0 ! ! D20 D(11,4,5,13) -178.2066 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) -64.1732 -DE/DX = 0.0 ! ! D22 D(4,5,6,14) 58.1739 -DE/DX = 0.0 ! ! D23 D(4,5,6,15) 175.1462 -DE/DX = 0.0 ! ! D24 D(12,5,6,1) 175.1462 -DE/DX = 0.0 ! ! D25 D(12,5,6,14) -62.5067 -DE/DX = 0.0 ! ! D26 D(12,5,6,15) 54.4656 -DE/DX = 0.0 ! ! D27 D(13,5,6,1) 58.1739 -DE/DX = 0.0 ! ! D28 D(13,5,6,14) -179.479 -DE/DX = 0.0 ! ! D29 D(13,5,6,15) -62.5067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.636501 -1.520573 -0.109510 2 6 0 -1.988161 -2.663824 -0.049668 3 6 0 -0.236633 1.348009 0.284556 4 6 0 -1.035404 0.769021 1.155009 5 6 0 -2.539960 0.730809 1.055770 6 6 0 -3.088625 -0.719405 1.085776 7 1 0 0.829698 1.346788 0.406519 8 1 0 -1.723272 -3.117323 0.887837 9 1 0 -1.692127 -3.193821 -0.934770 10 1 0 -2.880351 -1.094991 -1.068141 11 1 0 -0.618013 0.275772 2.016429 12 1 0 -2.969019 1.277090 1.891816 13 1 0 -2.864081 1.222788 0.144727 14 1 0 -2.772183 -1.208390 2.001120 15 1 0 -4.174604 -0.674937 1.098390 16 1 0 -0.615358 1.845896 -0.589182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315656 0.000000 3 C 3.760774 4.390258 0.000000 4 C 3.066718 3.760774 1.315656 0.000000 5 C 2.536912 3.612480 2.506196 1.508309 0.000000 6 C 1.508309 2.506196 3.612480 2.536912 1.550824 7 H 4.527977 4.922747 1.073284 2.091090 3.486481 8 H 2.092438 1.074589 4.744811 3.955782 3.937423 9 H 2.091090 1.073284 4.922747 4.527977 4.481495 10 H 1.076827 2.072324 3.845424 3.438134 2.821420 11 H 3.438134 3.845424 2.072324 1.076827 2.196316 12 H 3.455835 4.501361 3.170843 2.130700 1.086963 13 H 2.764500 3.988832 2.634144 2.137903 1.084941 14 H 2.137903 2.634144 3.988832 2.764500 2.169817 15 H 2.130700 3.170843 4.501361 3.455835 2.156386 16 H 3.955782 4.744811 1.074589 2.092438 2.766474 6 7 8 9 10 6 C 0.000000 7 H 4.481495 0.000000 8 H 2.766474 5.165037 0.000000 9 H 3.486481 5.364306 1.824477 0.000000 10 H 2.196316 4.679890 3.042122 2.415523 0.000000 11 H 2.821420 2.415523 3.742781 4.679890 4.063464 12 H 2.156386 4.079364 4.676615 5.441424 3.794203 13 H 2.169817 3.705119 4.548650 4.695234 2.615992 14 H 1.084941 4.695234 2.446148 3.705119 3.073260 15 H 1.086963 5.441424 3.466787 4.079364 2.558397 16 H 3.937423 1.824477 5.295526 5.165037 3.742781 11 12 13 14 15 11 H 0.000000 12 H 2.558397 0.000000 13 H 3.073260 1.751079 0.000000 14 H 2.615992 2.495657 3.060272 0.000000 15 H 3.794203 2.427627 2.495657 1.751079 0.000000 16 H 3.042122 3.466787 2.446148 4.548650 4.676615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.460033 -0.109943 0.468503 2 6 0 2.186774 -0.985958 -0.191341 3 6 0 -2.186774 -0.985958 0.191341 4 6 0 -1.460033 -0.109943 -0.468503 5 6 0 -0.760704 1.074542 0.150312 6 6 0 0.760704 1.074542 -0.150312 7 1 0 -2.665148 -1.810672 -0.301551 8 1 0 2.332072 -0.917047 -1.253830 9 1 0 2.665148 -1.810672 0.301551 10 1 0 1.333683 -0.214996 1.532718 11 1 0 -1.333683 -0.214996 -1.532718 12 1 0 -1.188566 1.991677 -0.246279 13 1 0 -0.918648 1.079190 1.223684 14 1 0 0.918648 1.079190 -1.223684 15 1 0 1.188566 1.991677 0.246279 16 1 0 -2.332072 -0.917047 1.253830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448236 2.1864054 1.7837914 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55352 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94784 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97846 2.18682 2.25559 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266724 0.549004 0.000696 0.001765 -0.090288 0.267087 2 C 0.549004 5.187662 -0.000064 0.000696 0.000848 -0.078343 3 C 0.000696 -0.000064 5.187662 0.549004 -0.078343 0.000848 4 C 0.001765 0.000696 0.549004 5.266724 0.267087 -0.090288 5 C -0.090288 0.000848 -0.078343 0.267087 5.458624 0.248411 6 C 0.267087 -0.078343 0.000848 -0.090288 0.248411 5.458624 7 H 0.000006 0.000004 0.396375 -0.051148 0.002631 -0.000071 8 H -0.055068 0.399978 0.000000 0.000027 0.000001 -0.001964 9 H -0.051148 0.396375 0.000004 0.000006 -0.000071 0.002631 10 H 0.398152 -0.040210 0.000060 0.000186 -0.000404 -0.041258 11 H 0.000186 0.000060 -0.040210 0.398152 -0.041258 -0.000404 12 H 0.003922 -0.000049 0.000533 -0.048812 0.387700 -0.045029 13 H -0.001258 0.000080 0.001954 -0.050525 0.391220 -0.041203 14 H -0.050525 0.001954 0.000080 -0.001258 -0.041203 0.391220 15 H -0.048812 0.000533 -0.000049 0.003922 -0.045029 0.387700 16 H 0.000027 0.000000 0.399978 -0.055068 -0.001964 0.000001 7 8 9 10 11 12 1 C 0.000006 -0.055068 -0.051148 0.398152 0.000186 0.003922 2 C 0.000004 0.399978 0.396375 -0.040210 0.000060 -0.000049 3 C 0.396375 0.000000 0.000004 0.000060 -0.040210 0.000533 4 C -0.051148 0.000027 0.000006 0.000186 0.398152 -0.048812 5 C 0.002631 0.000001 -0.000071 -0.000404 -0.041258 0.387700 6 C -0.000071 -0.001964 0.002631 -0.041258 -0.000404 -0.045029 7 H 0.467185 0.000000 0.000000 0.000001 -0.002165 -0.000064 8 H 0.000000 0.472000 -0.021816 0.002328 0.000028 0.000000 9 H 0.000000 -0.021816 0.467185 -0.002165 0.000001 0.000001 10 H 0.000001 0.002328 -0.002165 0.461023 0.000019 -0.000024 11 H -0.002165 0.000028 0.000001 0.000019 0.461023 -0.000154 12 H -0.000064 0.000000 0.000001 -0.000024 -0.000154 0.503818 13 H 0.000056 0.000004 0.000001 0.001945 0.002267 -0.023225 14 H 0.000001 0.002358 0.000056 0.002267 0.001945 -0.001294 15 H 0.000001 0.000080 -0.000064 -0.000154 -0.000024 -0.001409 16 H -0.021816 0.000000 0.000000 0.000028 0.002328 0.000080 13 14 15 16 1 C -0.001258 -0.050525 -0.048812 0.000027 2 C 0.000080 0.001954 0.000533 0.000000 3 C 0.001954 0.000080 -0.000049 0.399978 4 C -0.050525 -0.001258 0.003922 -0.055068 5 C 0.391220 -0.041203 -0.045029 -0.001964 6 C -0.041203 0.391220 0.387700 0.000001 7 H 0.000056 0.000001 0.000001 -0.021816 8 H 0.000004 0.002358 0.000080 0.000000 9 H 0.000001 0.000056 -0.000064 0.000000 10 H 0.001945 0.002267 -0.000154 0.000028 11 H 0.002267 0.001945 -0.000024 0.002328 12 H -0.023225 -0.001294 -0.001409 0.000080 13 H 0.501010 0.002908 -0.001294 0.002358 14 H 0.002908 0.501010 -0.023225 0.000004 15 H -0.001294 -0.023225 0.503818 0.000000 16 H 0.002358 0.000004 0.000000 0.472000 Mulliken atomic charges: 1 1 C -0.190471 2 C -0.418527 3 C -0.418527 4 C -0.190471 5 C -0.457962 6 C -0.457962 7 H 0.209005 8 H 0.202045 9 H 0.209005 10 H 0.218205 11 H 0.218205 12 H 0.224007 13 H 0.213699 14 H 0.213699 15 H 0.224007 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027734 2 C -0.007477 3 C -0.007477 4 C 0.027734 5 C -0.020257 6 C -0.020257 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7346 YY= -38.3907 ZZ= -36.3677 XY= 0.0000 XZ= -0.6187 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9036 YY= 0.4403 ZZ= 2.4633 XY= 0.0000 XZ= -0.6187 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2193 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8678 YYZ= 0.0000 XYZ= -0.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2270 YYYY= -250.2898 ZZZZ= -92.9468 XXXY= 0.0000 XXXZ= -8.4439 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2485 ZZZY= 0.0000 XXYY= -136.6735 XXZZ= -121.0332 YYZZ= -59.6689 XXYZ= 0.0000 YYXZ= 3.8715 ZZXY= 0.0000 N-N= 2.187353169735D+02 E-N=-9.757216352552D+02 KE= 2.312792640149D+02 1\1\GINC-CX1-14-33-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\22-Oct-2012\0\\# opt hf/3-21g geom=connectivity\\hexadiene_gauche\\0,1\C,-2.6365011615 ,-1.5205729937,-0.1095102235\C,-1.9881609344,-2.6638242199,-0.04966786 61\C,-0.2366332615,1.3480092826,0.2845562488\C,-1.0354042224,0.7690212 202,1.1550086022\C,-2.53995962,0.7308093619,1.0557700705\C,-3.08862465 64,-0.7194053615,1.0857764146\H,0.8296977083,1.3467876384,0.4065189458 \H,-1.7232724178,-3.1173229964,0.8878367191\H,-1.6921266088,-3.1938212 78,-0.9347695131\H,-2.8803514979,-1.0949913066,-1.0681408912\H,-0.6180 134563,0.2757720021,2.0164293317\H,-2.9690186695,1.2770904777,1.891816 0284\H,-2.8640806487,1.2227878208,0.1447274416\H,-2.772182515,-1.20838 96397,2.0011204286\H,-4.1746039438,-0.6749368919,1.0983903475\H,-0.615 3580942,1.8458955539,-0.5891820849\\Version=EM64L-G09RevC.01\State=1-A \HF=-231.691667\RMSD=8.620e-09\RMSF=3.019e-06\Dipole=-0.1236196,0.0482 022,0.0692464\Quadrupole=-0.0837896,-1.2096724,1.293462,-1.2155847,0.1 121964,-1.1001616\PG=C01 [X(C6H10)]\\@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 22 14:43:46 2012.