Entering Link 1 = C:\G09W\l1.exe PID= 2296. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\react_anti.chk -------------------------------- # 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; ---------------------- 1,5-hexadiene HF/3-21G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.46555 0.64382 -0.00631 H 0.83209 -0.36139 -0.01668 H -0.60439 0.6334 -0.01202 C 0.96517 1.35935 1.26255 H 2.0351 1.36977 1.26826 H 0.59863 2.36455 1.27291 C 0.45243 0.61312 2.50827 C 0.21379 1.29389 3.65552 H 0.28458 -0.44287 2.468 H -0.14247 0.7754 4.52106 H 0.38163 2.34987 3.69579 C 0.97829 1.39005 -1.25204 C 0.25207 1.37746 -2.39616 H 1.90794 1.91847 -1.21424 H 0.60833 1.89594 -3.2617 H -0.67757 0.84904 -2.43397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 150.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) -179.9999 estimate D2E/DX2 ! ! D23 D(4,7,8,11) -0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.9999 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.9999 estimate D2E/DX2 ! ! D27 D(1,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 0.465548 0.643823 -0.006313 2 1 0 0.832086 -0.361385 -0.016675 3 1 0 -0.604386 0.633398 -0.012024 4 6 0 0.965168 1.359346 1.262547 5 1 0 2.035102 1.369771 1.268258 6 1 0 0.598630 2.364553 1.272909 7 6 0 0.452425 0.613117 2.508274 8 6 0 0.213788 1.293887 3.655519 9 1 0 0.284585 -0.442870 2.468004 10 1 0 -0.142466 0.775404 4.521058 11 1 0 0.381629 2.349874 3.695790 12 6 0 0.978291 1.390051 -1.252041 13 6 0 0.252070 1.377462 -2.396162 14 1 0 1.907935 1.918475 -1.214237 15 1 0 0.608328 1.895943 -3.261701 16 1 0 -0.677573 0.849036 -2.433967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 C 3.727598 4.075197 3.815302 2.509019 3.003658 9 H 2.708485 2.545589 2.845902 2.272510 2.790944 10 H 4.569911 4.778395 4.558768 3.490808 3.959266 11 H 4.077159 4.619116 4.203142 2.691159 3.096368 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 C 2.509019 3.003658 2.640315 3.727598 4.075197 14 H 2.272510 2.790944 3.067328 2.708485 2.545589 15 H 3.490808 3.959266 3.691219 4.569911 4.778395 16 H 2.691159 3.096367 2.432625 4.077159 4.619117 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 2.640315 1.355200 0.000000 9 H 3.067328 1.070000 2.105120 0.000000 10 H 3.691219 2.105120 1.070000 2.425200 0.000000 11 H 2.432624 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912915 13 C 3.815302 4.967682 6.052379 5.193724 6.954572 14 H 2.845902 4.204707 5.193724 4.665845 6.197126 15 H 4.558768 5.912915 6.954572 6.197126 7.898774 16 H 4.203143 5.075264 6.170434 5.159853 6.975968 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 6.170434 1.355200 0.000000 14 H 5.159853 1.070000 2.105120 0.000000 15 H 6.975968 2.105120 1.070000 2.425200 0.000000 16 H 6.399089 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189132 0.746411 0.204111 2 1 0 0.765689 0.968256 1.077762 3 1 0 0.765689 0.968256 -0.669541 4 6 0 -0.189132 -0.746411 0.204111 5 1 0 -0.765689 -0.968256 1.077762 6 1 0 -0.765689 -0.968256 -0.669541 7 6 0 1.092225 -1.600649 0.204111 8 6 0 1.092225 -2.822210 -0.382708 9 1 0 1.982519 -1.229693 0.667434 10 1 0 1.982518 -3.415740 -0.382706 11 1 0 0.201931 -3.193166 -0.846031 12 6 0 -1.092225 1.600649 0.204111 13 6 0 -1.092225 2.822210 -0.382708 14 1 0 -1.982519 1.229693 0.667434 15 1 0 -1.982518 3.415740 -0.382706 16 1 0 -0.201931 3.193166 -0.846031 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999541 1.3136140 1.2848887 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.0228513946 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.680423478 A.U. after 11 cycles Convg = 0.7195D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.385055 0.390349 0.235495 -0.047788 -0.043420 2 H 0.385055 0.500974 -0.022764 -0.047788 -0.001736 0.003161 3 H 0.390349 -0.022764 0.482023 -0.043420 0.003161 -0.001327 4 C 0.235495 -0.047788 -0.043420 5.451894 0.385055 0.390349 5 H -0.047788 -0.001736 0.003161 0.385055 0.500974 -0.022764 6 H -0.043420 0.003161 -0.001327 0.390349 -0.022764 0.482023 7 C -0.079922 -0.000954 0.000213 0.277474 -0.046700 -0.044267 8 C 0.002988 0.000064 0.000156 -0.085221 -0.001315 -0.000123 9 H -0.002079 0.001798 0.000480 -0.032732 0.001077 0.001708 10 H -0.000073 0.000001 -0.000003 0.002660 -0.000060 0.000062 11 H 0.000022 0.000001 0.000007 -0.001515 0.000265 0.001594 12 C 0.277474 -0.046700 -0.044267 -0.079922 -0.000954 0.000213 13 C -0.085221 -0.001315 -0.000123 0.002988 0.000064 0.000156 14 H -0.032732 0.001077 0.001708 -0.002079 0.001798 0.000480 15 H 0.002660 -0.000060 0.000062 -0.000073 0.000001 -0.000003 16 H -0.001515 0.000265 0.001594 0.000022 0.000001 0.000007 7 8 9 10 11 12 1 C -0.079922 0.002988 -0.002079 -0.000073 0.000022 0.277474 2 H -0.000954 0.000064 0.001798 0.000001 0.000001 -0.046700 3 H 0.000213 0.000156 0.000480 -0.000003 0.000007 -0.044267 4 C 0.277474 -0.085221 -0.032732 0.002660 -0.001515 -0.079922 5 H -0.046700 -0.001315 0.001077 -0.000060 0.000265 -0.000954 6 H -0.044267 -0.000123 0.001708 0.000062 0.001594 0.000213 7 C 5.279350 0.540279 0.398170 -0.051098 -0.054058 0.004623 8 C 0.540279 5.213507 -0.038747 0.393695 0.400240 -0.000070 9 H 0.398170 -0.038747 0.446715 -0.001298 0.001977 0.000011 10 H -0.051098 0.393695 -0.001298 0.465166 -0.018942 0.000000 11 H -0.054058 0.400240 0.001977 -0.018942 0.462601 0.000000 12 C 0.004623 -0.000070 0.000011 0.000000 0.000000 5.279350 13 C -0.000070 0.000000 -0.000001 0.000000 0.000000 0.540279 14 H 0.000011 -0.000001 0.000002 0.000000 0.000000 0.398170 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051098 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054058 13 14 15 16 1 C -0.085221 -0.032732 0.002660 -0.001515 2 H -0.001315 0.001077 -0.000060 0.000265 3 H -0.000123 0.001708 0.000062 0.001594 4 C 0.002988 -0.002079 -0.000073 0.000022 5 H 0.000064 0.001798 0.000001 0.000001 6 H 0.000156 0.000480 -0.000003 0.000007 7 C -0.000070 0.000011 0.000000 0.000000 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540279 0.398170 -0.051098 -0.054058 13 C 5.213507 -0.038747 0.393695 0.400240 14 H -0.038747 0.446715 -0.001298 0.001977 15 H 0.393695 -0.001298 0.465166 -0.018942 16 H 0.400240 0.001977 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.453186 2 H 0.228921 3 H 0.232151 4 C -0.453186 5 H 0.228921 6 H 0.232151 7 C -0.223050 8 C -0.425453 9 H 0.222919 10 H 0.209889 11 H 0.207809 12 C -0.223050 13 C -0.425453 14 H 0.222919 15 H 0.209889 16 H 0.207809 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 4 C 0.007886 7 C -0.000132 8 C -0.007755 12 C -0.000132 13 C -0.007755 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9842 YY= -39.7306 ZZ= -40.8261 XY= 0.3277 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1961 YY= -0.5503 ZZ= -1.6458 XY= 0.3277 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4852 XYY= 0.0000 XXY= 0.0000 XXZ= 3.8291 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.9979 XYZ= -1.4381 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -252.6428 YYYY= -950.3652 ZZZZ= -82.5186 XXXY= 168.0896 XXXZ= 0.0000 YYYX= 170.5994 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -185.6427 XXZZ= -60.8939 YYZZ= -185.7033 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 71.7660 N-N= 2.110228513946D+02 E-N=-9.601092177881D+02 KE= 2.311245366256D+02 Symmetry A KE= 1.168878140731D+02 Symmetry B KE= 1.142367225525D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022677354 0.027561751 -0.010563729 2 1 0.003168760 -0.010797576 0.000461735 3 1 -0.008864004 -0.002061005 -0.001137552 4 6 -0.017777947 -0.030954676 0.010547865 5 1 0.011220048 0.000833073 -0.000508322 6 1 -0.001183419 0.009019022 0.001170084 7 6 -0.001377054 0.048094861 0.037462007 8 6 0.006424514 -0.034052048 -0.041986171 9 1 0.001706460 -0.003082222 -0.003611843 10 1 -0.000421924 0.003539656 0.004603090 11 1 -0.001591831 0.002211816 0.004479689 12 6 -0.045669573 -0.015514243 -0.037309680 13 6 0.034319309 0.005836233 0.041854252 14 1 0.003501259 -0.000524215 0.003594982 15 1 -0.003481995 -0.000836124 -0.004590450 16 1 -0.002649958 0.000725698 -0.004465955 ------------------------------------------------------------------- Cartesian Forces: Max 0.048094861 RMS 0.018669689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847562 RMS 0.009129285 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52241113D-02 EMin= 2.36823903D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859801 RMS(Int)= 0.00198805 Iteration 2 RMS(Cart)= 0.00257178 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 ClnCor: largest displacement from symmetrization is 3.22D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R2 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R3 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R8 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R9 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A2 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A3 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A4 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A6 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A11 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A12 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A13 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A14 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A17 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D2 -3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D3 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D4 -3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D5 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D6 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D7 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D8 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D9 -3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D10 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D11 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D12 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D13 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D14 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D15 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D16 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D17 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D18 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D19 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D20 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D21 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D22 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D23 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D24 0.00000 0.00027 0.00000 0.00582 0.00580 0.00580 D25 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D26 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D28 0.00000 0.00027 0.00000 0.00582 0.00580 0.00580 D29 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.164434 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470463 0.649258 -0.018667 2 1 0 0.833764 -0.373448 -0.023190 3 1 0 -0.611470 0.628436 -0.022013 4 6 0 0.961863 1.352795 1.274896 5 1 0 2.047013 1.372423 1.274729 6 1 0 0.600826 2.372899 1.282914 7 6 0 0.477516 0.656130 2.541217 8 6 0 0.201472 1.284367 3.662168 9 1 0 0.365623 -0.410934 2.493546 10 1 0 -0.128717 0.752058 4.533265 11 1 0 0.296453 2.350591 3.734253 12 6 0 0.946707 1.351534 -1.284963 13 6 0 0.256621 1.392359 -2.402785 14 1 0 1.906432 1.831460 -1.240036 15 1 0 0.634964 1.891321 -3.274038 16 1 0 -0.708372 0.928635 -2.472053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085328 0.000000 3 H 1.082139 1.758544 0.000000 4 C 1.552335 2.163643 2.163804 0.000000 5 H 2.163643 2.490910 3.050015 1.085328 0.000000 6 H 2.163804 3.050015 2.493120 1.082139 1.758544 7 C 2.559903 2.786239 2.785105 1.524304 2.140184 8 C 3.744899 4.090233 3.829401 2.506381 3.018881 9 H 2.728775 2.560180 2.891892 2.225163 2.737326 10 H 4.592349 4.791077 4.582455 3.488154 3.966953 11 H 4.124224 4.671988 4.230801 2.736203 3.173411 12 C 1.524304 2.140184 2.132095 2.559903 2.786239 13 C 2.506381 3.018881 2.646741 3.744899 4.090233 14 H 2.225163 2.737326 3.044779 2.728775 2.560180 15 H 3.488154 3.966953 3.704611 4.592349 4.791077 16 H 2.736203 3.173411 2.470264 4.124224 4.671988 6 7 8 9 10 6 H 0.000000 7 C 2.132095 0.000000 8 C 2.646741 1.314311 0.000000 9 H 3.044779 1.073974 2.065592 0.000000 10 H 3.704611 2.084460 1.072934 2.399454 0.000000 11 H 2.470264 2.080220 1.072870 3.028227 1.836980 12 C 2.785105 3.917062 5.003398 4.209641 5.947073 13 C 3.829401 5.003398 6.066165 5.218985 6.976193 14 H 2.891892 4.209641 5.218985 4.619747 6.215943 15 H 4.582455 5.947073 6.976193 6.215943 7.926860 16 H 4.230801 5.158824 6.211524 5.254054 7.031477 11 12 13 14 15 11 H 0.000000 12 C 5.158824 0.000000 13 C 6.211524 1.314311 0.000000 14 H 5.254054 1.073974 2.065592 0.000000 15 H 7.031477 2.084460 1.072934 2.399454 0.000000 16 H 6.445919 2.080220 1.072870 3.028227 1.836980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550246 0.547417 0.206762 2 1 0 1.171704 0.422216 1.087699 3 1 0 1.171576 0.425819 -0.670841 4 6 0 -0.550246 -0.547417 0.206762 5 1 0 -1.171704 -0.422216 1.087699 6 1 0 -1.171576 -0.425819 -0.670841 7 6 0 0.026595 -1.958351 0.201834 8 6 0 -0.550246 -2.982754 -0.385759 9 1 0 0.957668 -2.101996 0.717479 10 1 0 -0.112380 -3.961837 -0.356471 11 1 0 -1.476105 -2.865062 -0.914893 12 6 0 -0.026595 1.958351 0.201834 13 6 0 0.550246 2.982754 -0.385759 14 1 0 -0.957668 2.101996 0.717479 15 1 0 0.112380 3.961837 -0.356471 16 1 0 1.476105 2.865062 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799321 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 211.3483112630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.688587657 A.U. after 13 cycles Convg = 0.2136D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003341354 0.006154728 -0.001283320 2 1 -0.000066986 -0.001072948 0.000825364 3 1 -0.001333435 -0.002745179 0.000912592 4 6 -0.004580546 -0.005296566 0.001287332 5 1 0.000977207 0.000442604 -0.000828311 6 1 0.002096747 0.002216572 -0.000915063 7 6 0.001232063 0.002233183 -0.006036053 8 6 -0.000972649 -0.001007663 -0.001001904 9 1 0.001615940 -0.002137833 -0.001340023 10 1 0.000202930 0.001807869 0.001209768 11 1 -0.000959733 0.001203649 0.002886698 12 6 -0.001630703 -0.001957117 0.006037344 13 6 0.000605547 0.001261888 0.001003093 14 1 0.002575442 -0.000764772 0.001326452 15 1 -0.001626253 -0.000822193 -0.001205159 16 1 -0.001476923 0.000483778 -0.002878809 ------------------------------------------------------------------- Cartesian Forces: Max 0.006154728 RMS 0.002354371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871718 RMS 0.001852891 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.60771 RFO step: Lambda=-2.57020762D-03 EMin= 2.34630817D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253911 RMS(Int)= 0.00755738 Iteration 2 RMS(Cart)= 0.00997607 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 ClnCor: largest displacement from symmetrization is 8.99D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R2 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R3 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R4 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R5 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R6 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R8 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R9 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R10 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R11 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A2 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A3 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A4 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A8 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A11 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A12 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A13 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A14 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A16 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A17 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A18 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D2 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D3 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D4 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D5 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D6 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D7 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D8 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D9 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D10 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D11 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D12 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D13 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D14 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42858 D15 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D16 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42858 D17 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D18 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D19 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D20 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D21 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D22 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D23 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D24 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D25 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 D26 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D29 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.468205 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.483398 0.621187 -0.003604 2 1 0 0.841552 -0.405985 0.017282 3 1 0 -0.601218 0.591277 0.013099 4 6 0 0.992624 1.350606 1.259691 5 1 0 2.080033 1.376700 1.234124 6 1 0 0.639063 2.376479 1.247644 7 6 0 0.541236 0.668031 2.533160 8 6 0 0.123291 1.293855 3.611481 9 1 0 0.595245 -0.407855 2.527935 10 1 0 -0.161124 0.761593 4.498937 11 1 0 0.048689 2.365437 3.654029 12 6 0 0.958014 1.287676 -1.277149 13 6 0 0.220464 1.462053 -2.351728 14 1 0 1.984163 1.615534 -1.275421 15 1 0 0.614790 1.918199 -3.239540 16 1 0 -0.809063 1.155099 -2.390701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088022 0.000000 3 H 1.085157 1.753891 0.000000 4 C 1.545082 2.156853 2.161227 0.000000 5 H 2.156853 2.488474 3.049081 1.088022 0.000000 6 H 2.161227 3.049081 2.499868 1.085157 1.753891 7 C 2.537856 2.751971 2.767996 1.513732 2.134854 8 C 3.694726 4.040249 3.737228 2.507962 3.080183 9 H 2.734983 2.522707 2.958748 2.204210 2.657665 10 H 4.550604 4.738547 4.510591 3.488665 4.007511 11 H 4.075495 4.640618 4.101998 2.766541 3.310573 12 C 1.513732 2.134854 2.140307 2.537856 2.751971 13 C 2.507962 3.080183 2.650626 3.694726 4.040249 14 H 2.204210 2.657665 3.064895 2.734983 2.522707 15 H 3.488665 4.007511 3.717399 4.550604 4.738547 16 H 2.766541 3.310573 2.477771 4.075495 4.640618 6 7 8 9 10 6 H 0.000000 7 C 2.140307 0.000000 8 C 2.650626 1.314955 0.000000 9 H 3.064895 1.077254 2.071866 0.000000 10 H 3.717399 2.089579 1.073207 2.413411 0.000000 11 H 2.477771 2.092878 1.075018 3.042690 1.824885 12 C 2.767996 3.882798 4.959385 4.181518 5.906979 13 C 3.737228 4.959385 5.966371 5.239096 6.896946 14 H 2.958748 4.181518 5.239096 4.526446 6.218897 15 H 4.510591 5.906979 6.896946 6.218897 7.862811 16 H 4.101998 5.128836 6.075749 5.348634 6.931218 11 12 13 14 15 11 H 0.000000 12 C 5.128836 0.000000 13 C 6.075749 1.314955 0.000000 14 H 5.348634 1.077254 2.071866 0.000000 15 H 6.931218 2.089579 1.073207 2.413411 0.000000 16 H 6.224100 2.092878 1.075018 3.042690 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273628 0.722459 0.232758 2 1 0 0.899804 0.859348 1.111938 3 1 0 0.899100 0.868306 -0.641930 4 6 0 -0.273628 -0.722459 0.232758 5 1 0 -0.899804 -0.859348 1.111938 6 1 0 -0.899100 -0.868306 -0.641930 7 6 0 0.835664 -1.752340 0.246885 8 6 0 0.835664 -2.863750 -0.455878 9 1 0 1.661697 -1.536536 0.903829 10 1 0 1.637180 -3.574296 -0.389031 11 1 0 0.033691 -3.111868 -1.127400 12 6 0 -0.835664 1.752340 0.246885 13 6 0 -0.835664 2.863750 -0.455878 14 1 0 -1.661697 1.536536 0.903829 15 1 0 -1.637180 3.574296 -0.389031 16 1 0 -0.033691 3.111868 -1.127400 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937567 1.3154422 1.3105109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 212.0453764596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.690652111 A.U. after 12 cycles Convg = 0.6187D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001512908 0.000887728 -0.001268068 2 1 0.000302136 0.000389013 0.000144797 3 1 0.000608319 -0.000933344 -0.000218916 4 6 -0.001357574 0.001100131 0.001277362 5 1 -0.000258518 -0.000419220 -0.000144939 6 1 0.001088616 -0.000241813 0.000213422 7 6 0.001921029 -0.000194071 -0.002042940 8 6 -0.001457523 0.000707861 0.000833092 9 1 0.000899626 0.000146131 0.000416931 10 1 -0.000434149 -0.000009616 0.000017930 11 1 0.000146732 -0.000300448 0.000008362 12 6 0.000866284 -0.001736192 0.002033915 13 6 -0.001178917 0.001117920 -0.000824556 14 1 0.000177804 -0.000892270 -0.000420419 15 1 -0.000143778 0.000409841 -0.000016059 16 1 0.000332820 -0.000031651 -0.000009915 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042940 RMS 0.000884214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001448666 RMS 0.000506110 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35697431D-03 EMin= 1.28324111D-03 Quartic linear search produced a step of 0.82902. Iteration 1 RMS(Cart)= 0.15709855 RMS(Int)= 0.03593779 Iteration 2 RMS(Cart)= 0.06572432 RMS(Int)= 0.00202362 Iteration 3 RMS(Cart)= 0.00318520 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000604 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R2 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R3 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R4 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R5 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R6 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R8 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R9 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809 R10 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R11 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R13 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A2 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A3 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A4 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A7 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A8 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A11 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A12 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A13 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A14 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A16 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A17 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A18 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D2 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D3 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D4 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D5 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D6 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D7 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D8 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D9 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D10 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D11 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D12 -0.30544 0.00091 0.13065 0.16492 0.29558 -0.00986 D13 2.85557 0.00060 0.14350 0.12330 0.26680 3.12237 D14 -2.42858 0.00088 0.12096 0.16630 0.28726 -2.14132 D15 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D16 -2.42858 0.00088 0.12096 0.16630 0.28726 -2.14132 D17 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D18 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D19 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D20 -0.30544 0.00091 0.13065 0.16492 0.29558 -0.00986 D21 2.85557 0.00060 0.14350 0.12330 0.26680 3.12237 D22 -3.11234 -0.00051 0.01611 -0.04588 -0.02976 3.14108 D23 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D24 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D25 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 D26 -3.11234 -0.00051 0.01611 -0.04588 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.742961 0.001800 NO RMS Displacement 0.217011 0.001200 NO Predicted change in Energy=-1.876754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.513260 0.560775 0.020449 2 1 0 0.864514 -0.468289 0.079284 3 1 0 -0.570676 0.530640 0.069135 4 6 0 1.059573 1.343975 1.235324 5 1 0 2.146160 1.377309 1.171834 6 1 0 0.706322 2.369387 1.191291 7 6 0 0.661852 0.704230 2.539061 8 6 0 -0.009517 1.296309 3.504288 9 1 0 0.961975 -0.325640 2.650768 10 1 0 -0.265954 0.787972 4.414582 11 1 0 -0.344469 2.315455 3.430380 12 6 0 0.966527 1.162054 -1.283468 13 6 0 0.171924 1.585185 -2.243948 14 1 0 2.035652 1.243694 -1.399608 15 1 0 0.553595 2.006795 -3.154648 16 1 0 -0.899579 1.540034 -2.165486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088951 0.000000 3 H 1.085447 1.748637 0.000000 4 C 1.545245 2.158420 2.163151 0.000000 5 H 2.158420 2.498502 3.051883 1.088951 0.000000 6 H 2.163151 3.051883 2.504186 1.085447 1.748637 7 C 2.527066 2.732467 2.765826 1.505718 2.127326 8 C 3.598811 3.950745 3.563906 2.508669 3.177081 9 H 2.811699 2.577281 3.122028 2.191032 2.547464 10 H 4.468467 4.653059 4.363712 3.489103 4.084241 11 H 3.929660 4.521140 3.812440 2.780895 3.490613 12 C 1.505718 2.127326 2.142711 2.527066 2.732467 13 C 2.508669 3.177081 2.648372 3.598811 3.950745 14 H 2.191032 2.547464 3.075484 2.811699 2.577281 15 H 3.489103 4.084241 3.719650 4.468467 4.653059 16 H 2.780895 3.490613 2.473982 3.929660 4.521140 6 7 8 9 10 6 H 0.000000 7 C 2.142711 0.000000 8 C 2.648372 1.316418 0.000000 9 H 3.075484 1.078510 2.074370 0.000000 10 H 3.719650 2.094138 1.073686 2.420534 0.000000 11 H 2.473982 2.098375 1.075320 3.047945 1.818797 12 C 2.765826 3.861885 4.888076 4.206122 5.841808 13 C 3.563906 4.888076 5.758349 5.313537 6.720365 14 H 3.122028 4.206122 5.313537 4.474498 6.269759 15 H 4.363712 5.841808 6.720365 6.269759 7.710410 16 H 3.812440 5.026868 5.744384 5.490212 6.653148 11 12 13 14 15 11 H 0.000000 12 C 5.026868 0.000000 13 C 5.744384 1.316418 0.000000 14 H 5.490212 1.078510 2.074370 0.000000 15 H 6.653148 2.094138 1.073686 2.420534 0.000000 16 H 5.676543 2.098375 1.075320 3.047945 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409107 0.655421 0.285742 2 1 0 1.057962 0.664338 1.160226 3 1 0 1.052249 0.678608 -0.588344 4 6 0 -0.409107 -0.655421 0.285742 5 1 0 -1.057962 -0.664338 1.160226 6 1 0 -1.052249 -0.678608 -0.588344 7 6 0 0.479590 -1.870436 0.319525 8 6 0 0.479590 -2.838951 -0.572068 9 1 0 1.163737 -1.910759 1.152291 10 1 0 1.138468 -3.683273 -0.495902 11 1 0 -0.172007 -2.833054 -1.427463 12 6 0 -0.479590 1.870436 0.319525 13 6 0 -0.479590 2.838951 -0.572068 14 1 0 -1.163737 1.910759 1.152291 15 1 0 -1.138468 3.683273 -0.495902 16 1 0 0.172007 2.833054 -1.427463 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129673 1.3832615 1.3538264 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 212.9139628150 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692267167 A.U. after 12 cycles Convg = 0.8883D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003411839 -0.003834286 -0.000508168 2 1 0.000336294 0.000903814 0.000443657 3 1 0.000896988 0.000838704 -0.000298611 4 6 0.002391445 0.004540927 0.000511471 5 1 -0.000729713 -0.000631365 -0.000442383 6 1 -0.000468305 -0.001135575 0.000297223 7 6 -0.000652844 -0.001935334 0.001488046 8 6 -0.001647180 0.000408619 0.000042987 9 1 0.000179779 0.001016039 0.000977613 10 1 0.000482138 -0.000821884 -0.000452608 11 1 0.001345391 -0.000147676 -0.000950545 12 6 0.001575519 0.001296366 -0.001491033 13 6 -0.000962047 0.001398317 -0.000034539 14 1 -0.000892153 -0.000522707 -0.000975307 15 1 0.000940921 -0.000163609 0.000448000 16 1 0.000615606 -0.001210349 0.000944196 ------------------------------------------------------------------- Cartesian Forces: Max 0.004540927 RMS 0.001361085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002131308 RMS 0.000775746 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04503805D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28167 -0.28167 Iteration 1 RMS(Cart)= 0.10734184 RMS(Int)= 0.00574898 Iteration 2 RMS(Cart)= 0.00786916 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002588 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R2 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R3 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R4 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R5 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R6 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R8 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R9 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R10 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R11 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A2 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A3 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A4 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A8 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A11 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A12 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A13 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A14 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A16 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A17 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A18 2.01816 0.00166 -0.00334 0.01138 0.00792 2.02609 A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01138 0.00792 2.02609 D1 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D2 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D3 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D4 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D5 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D6 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D7 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D8 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D9 -3.09325 -0.00043 0.00794 0.00731 0.01528 -3.07797 D10 2.04018 0.00046 0.08178 0.05812 0.13989 2.18007 D11 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D12 -0.00986 -0.00018 0.08326 0.04490 0.12814 0.11827 D13 3.12237 -0.00010 0.07515 0.06362 0.13878 -3.02203 D14 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00183 D15 0.99092 0.00038 0.07280 0.07732 0.15013 1.14104 D16 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00183 D17 0.99092 0.00038 0.07280 0.07732 0.15013 1.14104 D18 2.04018 0.00046 0.08178 0.05812 0.13989 2.18007 D19 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D20 -0.00986 -0.00018 0.08326 0.04490 0.12814 0.11827 D21 3.12237 -0.00010 0.07515 0.06362 0.13878 -3.02203 D22 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D23 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D24 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D25 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.364809 0.001800 NO RMS Displacement 0.106919 0.001200 NO Predicted change in Energy=-3.231092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517801 0.535494 0.032911 2 1 0 0.860372 -0.493710 0.117277 3 1 0 -0.564556 0.523703 0.094587 4 6 0 1.084781 1.348654 1.222766 5 1 0 2.168333 1.390242 1.133783 6 1 0 0.714856 2.366175 1.165792 7 6 0 0.711783 0.725491 2.543497 8 6 0 -0.072145 1.277566 3.444368 9 1 0 1.138556 -0.246040 2.731702 10 1 0 -0.301113 0.789695 4.372817 11 1 0 -0.507097 2.250031 3.301626 12 6 0 0.964166 1.107849 -1.288058 13 6 0 0.167703 1.650223 -2.183812 14 1 0 2.022893 1.050645 -1.481073 15 1 0 0.539799 2.038975 -3.112724 16 1 0 -0.894974 1.714891 -2.036221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087995 0.000000 3 H 1.084177 1.751018 0.000000 4 C 1.548692 2.160270 2.161861 0.000000 5 H 2.160270 2.508649 3.049508 1.087995 0.000000 6 H 2.161861 3.049508 2.485776 1.084177 1.751018 7 C 2.525227 2.719389 2.768921 1.507246 2.133243 8 C 3.540726 3.882852 3.468690 2.505803 3.220442 9 H 2.877430 2.640823 3.232255 2.196094 2.508228 10 H 4.423801 4.594104 4.294579 3.486539 4.117057 11 H 3.830738 4.420200 3.642611 2.769155 3.549184 12 C 1.507246 2.133243 2.142411 2.525227 2.719389 13 C 2.505803 3.220442 2.645061 3.540726 3.882852 14 H 2.196094 2.508228 3.074941 2.877430 2.640823 15 H 3.486539 4.117057 3.715170 4.423801 4.594104 16 H 2.769155 3.549184 2.463422 3.830738 4.420200 6 7 8 9 10 6 H 0.000000 7 C 2.142411 0.000000 8 C 2.645061 1.315636 0.000000 9 H 3.074941 1.077696 2.072454 0.000000 10 H 3.715170 2.092006 1.073527 2.416330 0.000000 11 H 2.463422 2.093956 1.074824 3.043577 1.822762 12 C 2.768921 3.858848 4.847535 4.245220 5.809273 13 C 3.468690 4.847535 5.645600 5.357298 6.629455 14 H 3.232255 4.245220 5.357298 4.495655 6.303738 15 H 4.294579 5.809273 6.629455 6.303738 7.635519 16 H 3.642611 4.953221 5.559241 5.541984 6.502648 11 12 13 14 15 11 H 0.000000 12 C 4.953221 0.000000 13 C 5.559241 1.315636 0.000000 14 H 5.541984 1.077696 2.072454 0.000000 15 H 6.502648 2.092006 1.073527 2.416330 0.000000 16 H 5.378610 2.093956 1.074824 3.043577 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430052 0.643946 0.302451 2 1 0 1.086650 0.626515 1.169808 3 1 0 1.058726 0.651053 -0.580816 4 6 0 -0.430052 -0.643946 0.302451 5 1 0 -1.086650 -0.626515 1.169808 6 1 0 -1.058726 -0.651053 -0.580816 7 6 0 0.430052 -1.880886 0.347072 8 6 0 0.517407 -2.774976 -0.614110 9 1 0 1.002808 -2.011742 1.250542 10 1 0 1.143951 -3.642343 -0.527060 11 1 0 -0.046684 -2.688900 -1.524956 12 6 0 -0.430052 1.880886 0.347072 13 6 0 -0.517407 2.774976 -0.614110 14 1 0 -1.002808 2.011742 1.250542 15 1 0 -1.143951 3.642343 -0.527060 16 1 0 0.046684 2.688900 -1.524956 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002027 1.4220091 1.3773750 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.3721965712 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692525842 A.U. after 12 cycles Convg = 0.3285D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001291247 -0.001503009 -0.000342149 2 1 -0.000026627 0.000681199 -0.000149803 3 1 0.000292362 0.000460144 -0.000067933 4 6 0.000954290 0.001736357 0.000343240 5 1 -0.000646375 -0.000215133 0.000151982 6 1 -0.000327609 -0.000435735 0.000068047 7 6 0.001782103 -0.000572179 0.001155739 8 6 0.000067313 0.001034478 0.001045243 9 1 -0.000850505 0.000028781 -0.000182432 10 1 -0.000360377 -0.000518942 -0.000429184 11 1 -0.000051593 -0.000245822 -0.000590772 12 6 0.001157364 -0.001463454 -0.001165257 13 6 -0.000949267 -0.000423709 -0.001042387 14 1 -0.000325287 0.000785475 0.000186239 15 1 0.000360903 0.000518578 0.000429182 16 1 0.000214551 0.000132970 0.000590245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001782103 RMS 0.000752540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001833892 RMS 0.000448568 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4985D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23041590D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81102 0.22211 -0.03312 Iteration 1 RMS(Cart)= 0.01280053 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 ClnCor: largest displacement from symmetrization is 5.74D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R2 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R3 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R4 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R5 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R6 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R8 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R9 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R10 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R11 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A2 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A3 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A4 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A8 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A11 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A12 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A13 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A14 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A16 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A17 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A18 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A19 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D2 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D3 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D4 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D5 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D6 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D7 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D8 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D9 -3.07797 -0.00012 -0.00195 -0.00167 -0.00363 -3.08160 D10 2.18007 0.00023 -0.01682 0.02732 0.01050 2.19057 D11 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D12 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D13 -3.02203 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D14 -2.00183 0.00026 -0.01685 0.02758 0.01075 -1.99108 D15 1.14104 -0.00029 -0.01981 0.00250 -0.01732 1.12373 D16 -2.00183 0.00026 -0.01685 0.02758 0.01075 -1.99108 D17 1.14104 -0.00029 -0.01981 0.00250 -0.01732 1.12373 D18 2.18007 0.00023 -0.01682 0.02732 0.01050 2.19057 D19 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D20 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D21 -3.02203 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D22 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D23 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D24 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D25 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 D26 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.042044 0.001800 NO RMS Displacement 0.012896 0.001200 NO Predicted change in Energy=-8.919159D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.522607 0.527890 0.034133 2 1 0 0.865620 -0.499880 0.121173 3 1 0 -0.559095 0.519845 0.099106 4 6 0 1.093584 1.346834 1.221500 5 1 0 2.175938 1.387512 1.129845 6 1 0 0.720369 2.362434 1.161238 7 6 0 0.720657 0.728103 2.546458 8 6 0 -0.071739 1.284502 3.437908 9 1 0 1.130689 -0.250134 2.734089 10 1 0 -0.323361 0.792023 4.357828 11 1 0 -0.504492 2.256075 3.283791 12 6 0 0.964830 1.098632 -1.291049 13 6 0 0.161382 1.647384 -2.177333 14 1 0 2.023948 1.059456 -1.483437 15 1 0 0.529860 2.058937 -3.097631 16 1 0 -0.899637 1.710273 -2.018379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086990 0.000000 3 H 1.083681 1.752181 0.000000 4 C 1.551297 2.161721 2.162181 0.000000 5 H 2.161721 2.509303 3.048881 1.086990 0.000000 6 H 2.162181 3.048881 2.481993 1.083681 1.752181 7 C 2.528059 2.722308 2.769597 1.509111 2.135288 8 C 3.537145 3.881159 3.459742 2.504861 3.223325 9 H 2.874865 2.638174 3.223565 2.199911 2.519529 10 H 4.413589 4.586059 4.273917 3.485987 4.125649 11 H 3.821234 4.413009 3.627629 2.762899 3.546631 12 C 1.509111 2.135288 2.142399 2.528059 2.722308 13 C 2.504861 3.223325 2.640569 3.537145 3.881159 14 H 2.199911 2.519529 3.076968 2.874865 2.638174 15 H 3.485987 4.125649 3.711301 4.413589 4.586059 16 H 2.762899 3.546631 2.452923 3.821234 4.413009 6 7 8 9 10 6 H 0.000000 7 C 2.142399 0.000000 8 C 2.640569 1.316114 0.000000 9 H 3.076968 1.077163 2.072753 0.000000 10 H 3.711301 2.091679 1.073360 2.415964 0.000000 11 H 2.452923 2.092689 1.074700 3.042544 1.824778 12 C 2.769597 3.863078 4.844797 4.248343 5.802005 13 C 3.459742 4.844797 5.631781 5.353708 6.608703 14 H 3.223565 4.248343 5.353708 4.505603 6.300934 15 H 4.273917 5.802005 6.608703 6.300934 7.610318 16 H 3.627629 4.942443 5.535139 5.527329 6.467712 11 12 13 14 15 11 H 0.000000 12 C 4.942443 0.000000 13 C 5.535139 1.316114 0.000000 14 H 5.527329 1.077163 2.072753 0.000000 15 H 6.467712 2.091679 1.073360 2.415964 0.000000 16 H 5.344815 2.092689 1.074700 3.042544 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431012 0.644872 0.308449 2 1 0 1.086548 0.627347 1.175347 3 1 0 1.056580 0.650931 -0.576419 4 6 0 -0.431012 -0.644872 0.308449 5 1 0 -1.086548 -0.627347 1.175347 6 1 0 -1.056580 -0.650931 -0.576419 7 6 0 0.431012 -1.882836 0.350595 8 6 0 0.522291 -2.767030 -0.619985 9 1 0 1.019191 -2.009071 1.244121 10 1 0 1.168068 -3.621443 -0.548914 11 1 0 -0.043914 -2.672047 -1.528485 12 6 0 -0.431012 1.882836 0.350595 13 6 0 -0.522291 2.767030 -0.619985 14 1 0 -1.019191 2.009071 1.244121 15 1 0 -1.168068 3.621443 -0.548914 16 1 0 0.043914 2.672047 -1.528485 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517523 1.4261404 1.3802676 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.3581621568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692591467 A.U. after 10 cycles Convg = 0.3571D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000217135 -0.000855955 -0.000501748 2 1 -0.000057521 0.000048424 0.000002150 3 1 0.000035607 0.000059111 -0.000089399 4 6 0.000727078 0.000502810 0.000500097 5 1 -0.000065570 0.000036819 -0.000001752 6 1 -0.000042418 -0.000054394 0.000089421 7 6 -0.000591698 -0.000288872 -0.000403176 8 6 -0.000256667 -0.000044098 -0.000115683 9 1 0.000159132 0.000190268 0.000041529 10 1 0.000187916 0.000097480 0.000135933 11 1 0.000187501 -0.000000507 0.000033720 12 6 0.000064061 0.000654270 0.000404884 13 6 -0.000048490 0.000255425 0.000116671 14 1 -0.000122320 -0.000215761 -0.000041648 15 1 -0.000025751 -0.000209782 -0.000136458 16 1 0.000066276 -0.000175237 -0.000034541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855955 RMS 0.000280633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000558760 RMS 0.000130253 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 4 5 6 DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5201D+00 2.2774D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20921154D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80239 0.21937 -0.10374 0.08198 Iteration 1 RMS(Cart)= 0.01599668 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R2 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R3 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R4 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R5 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R6 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R8 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R9 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R10 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R11 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A2 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A3 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A4 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A7 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A8 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A11 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A12 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A13 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A14 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A16 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A17 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A18 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 1.13852 -0.00003 -0.00083 -0.00650 -0.00733 1.13119 D2 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D3 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D4 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D5 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D6 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D7 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D8 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D9 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D10 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D11 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D12 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D13 -3.04403 0.00007 -0.01451 0.00074 -0.01377 -3.05780 D14 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D15 1.12373 0.00009 -0.01450 0.00123 -0.01328 1.11045 D16 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D17 1.12373 0.00009 -0.01450 0.00123 -0.01328 1.11045 D18 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D19 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D20 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D21 -3.04403 0.00007 -0.01451 0.00074 -0.01377 -3.05780 D22 3.11759 0.00033 0.00839 0.00071 0.00910 3.12669 D23 -0.02134 -0.00003 0.00261 0.00116 0.00378 -0.01756 D24 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D25 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083 D26 3.11759 0.00033 0.00839 0.00071 0.00910 3.12669 D27 -0.02134 -0.00003 0.00261 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.054755 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525020 0.530257 0.030723 2 1 0 0.870380 -0.497113 0.111155 3 1 0 -0.556762 0.519370 0.092991 4 6 0 1.092232 1.343731 1.224906 5 1 0 2.175066 1.382052 1.139850 6 1 0 0.721662 2.360398 1.167341 7 6 0 0.709650 0.721687 2.545557 8 6 0 -0.066850 1.288411 3.444604 9 1 0 1.104796 -0.263663 2.726794 10 1 0 -0.320284 0.797268 4.364773 11 1 0 -0.479951 2.269589 3.298414 12 6 0 0.966968 1.111190 -1.290120 13 6 0 0.159413 1.641451 -2.184038 14 1 0 2.027537 1.088431 -1.476071 15 1 0 0.526002 2.054233 -3.104574 16 1 0 -0.903719 1.682592 -2.033068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086845 0.000000 3 H 1.083627 1.752227 0.000000 4 C 1.552270 2.162953 2.163327 0.000000 5 H 2.162953 2.508322 3.050085 1.086845 0.000000 6 H 2.163327 3.050085 2.485555 1.083627 1.752227 7 C 2.528858 2.727199 2.767637 1.509114 2.135308 8 C 3.546786 3.895943 3.473435 2.504713 3.216651 9 H 2.869712 2.636478 3.211049 2.199896 2.524332 10 H 4.423779 4.602865 4.287339 3.486056 4.119330 11 H 3.835758 4.431326 3.652931 2.761957 3.535001 12 C 1.509114 2.135308 2.141261 2.528858 2.727199 13 C 2.504713 3.216651 2.637581 3.546786 3.895943 14 H 2.199896 2.524332 3.076424 2.869712 2.636478 15 H 3.486056 4.119330 3.708450 4.423779 4.602865 16 H 2.761957 3.535001 2.448181 3.835758 4.431326 6 7 8 9 10 6 H 0.000000 7 C 2.141261 0.000000 8 C 2.637581 1.316212 0.000000 9 H 3.076424 1.076987 2.072905 0.000000 10 H 3.708450 2.091895 1.073389 2.416485 0.000000 11 H 2.448181 2.092354 1.074585 3.042291 1.824923 12 C 2.767637 3.863980 4.849515 4.247919 5.808045 13 C 3.473435 4.849515 5.644239 5.351587 6.620399 14 H 3.211049 4.247919 5.351587 4.510397 6.301785 15 H 4.287339 5.808045 6.620399 6.301785 7.621503 16 H 3.652931 4.948748 5.555233 5.520718 6.485103 11 12 13 14 15 11 H 0.000000 12 C 4.948748 0.000000 13 C 5.555233 1.316212 0.000000 14 H 5.520718 1.076987 2.072905 0.000000 15 H 6.485103 2.091895 1.073389 2.416485 0.000000 16 H 5.380413 2.092354 1.074585 3.042291 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431185 0.645341 0.309741 2 1 0 1.084264 0.630310 1.178357 3 1 0 1.058867 0.650612 -0.573568 4 6 0 -0.431185 -0.645341 0.309741 5 1 0 -1.084264 -0.630310 1.178357 6 1 0 -1.058867 -0.650612 -0.573568 7 6 0 0.431185 -1.883259 0.345847 8 6 0 0.500548 -2.777375 -0.617563 9 1 0 1.032182 -2.005124 1.231201 10 1 0 1.141190 -3.635865 -0.548743 11 1 0 -0.083236 -2.688918 -1.515397 12 6 0 -0.431185 1.883259 0.345847 13 6 0 -0.500548 2.777375 -0.617563 14 1 0 -1.032182 2.005124 1.231201 15 1 0 -1.141190 3.635865 -0.548743 16 1 0 0.083236 2.688918 -1.515397 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161104 1.4212904 1.3769493 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2745554767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles Convg = 0.2828D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012973 0.000060313 -0.000217618 2 1 0.000061718 -0.000009252 0.000051243 3 1 0.000000028 0.000019673 0.000049130 4 6 -0.000060069 -0.000009730 0.000217854 5 1 0.000030144 -0.000054364 -0.000051541 6 1 -0.000018621 -0.000006797 -0.000049070 7 6 -0.000064709 0.000139320 -0.000018104 8 6 0.000060040 -0.000088928 -0.000097040 9 1 0.000026974 -0.000023037 -0.000011352 10 1 0.000007599 0.000013679 0.000004468 11 1 -0.000004364 -0.000003386 0.000009459 12 6 -0.000153097 0.000011514 0.000018809 13 6 0.000104787 -0.000025217 0.000096507 14 1 0.000031102 -0.000017181 0.000011164 15 1 -0.000010152 -0.000011911 -0.000004460 16 1 0.000001593 0.000005305 -0.000009450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217854 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127958 RMS 0.000038805 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5201D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42028104D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80762 0.14674 0.05658 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331403 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 ClnCor: largest displacement from symmetrization is 3.07D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R2 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R3 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R4 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R5 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R6 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R8 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R9 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R10 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R11 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A2 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A3 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A4 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A8 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A11 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A12 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A13 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A14 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A16 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A17 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A18 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D2 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D3 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D4 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D5 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D6 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D7 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D8 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D9 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D10 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D11 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D12 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D13 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05449 D14 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D15 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D16 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D17 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D18 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D19 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D20 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D21 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05449 D22 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D23 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D24 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D25 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.012281 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523791 0.530335 0.031235 2 1 0 0.868641 -0.497113 0.113369 3 1 0 -0.557983 0.520449 0.093848 4 6 0 1.091724 1.344856 1.224400 5 1 0 2.174444 1.383687 1.137644 6 1 0 0.720218 2.361165 1.166492 7 6 0 0.711474 0.722822 2.545459 8 6 0 -0.067568 1.286987 3.443745 9 1 0 1.110656 -0.260776 2.727581 10 1 0 -0.319055 0.795685 4.364363 11 1 0 -0.484707 2.266325 3.296705 12 6 0 0.966548 1.109083 -1.290026 13 6 0 0.160497 1.642622 -2.183180 14 1 0 2.026892 1.081933 -1.476874 15 1 0 0.527918 2.053638 -3.104173 16 1 0 -0.902329 1.688186 -2.031349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086884 0.000000 3 H 1.083630 1.752447 0.000000 4 C 1.552300 2.162639 2.163176 0.000000 5 H 2.162639 2.508320 3.049729 1.086884 0.000000 6 H 2.163176 3.049729 2.484471 1.083630 1.752447 7 C 2.528556 2.725436 2.768189 1.508878 2.135174 8 C 3.545060 3.892416 3.471296 2.504555 3.217774 9 H 2.870636 2.636006 3.214221 2.199537 2.522658 10 H 4.422307 4.599228 4.286039 3.485864 4.120073 11 H 3.833278 4.427388 3.648526 2.762007 3.537185 12 C 1.508878 2.135174 2.141446 2.528556 2.725436 13 C 2.504555 3.217774 2.638246 3.545060 3.892416 14 H 2.199537 2.522658 3.076363 2.870636 2.636006 15 H 3.485864 4.120073 3.709069 4.422307 4.599228 16 H 2.762007 3.537185 2.449213 3.833278 4.427388 6 7 8 9 10 6 H 0.000000 7 C 2.141446 0.000000 8 C 2.638246 1.316095 0.000000 9 H 3.076363 1.077023 2.072842 0.000000 10 H 3.709069 2.091820 1.073388 2.416451 0.000000 11 H 2.449213 2.092276 1.074583 3.042256 1.824860 12 C 2.768189 3.863315 4.848673 4.247169 5.807160 13 C 3.471296 4.848673 5.642763 5.351756 6.619485 14 H 3.214221 4.247169 5.351756 4.507748 6.301226 15 H 4.286039 5.807160 6.619485 6.301226 7.620947 16 H 3.648526 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431192 0.645354 0.308680 2 1 0 1.084818 0.629355 1.176917 3 1 0 1.058082 0.650855 -0.575194 4 6 0 -0.431192 -0.645354 0.308680 5 1 0 -1.084818 -0.629355 1.176917 6 1 0 -1.058082 -0.650855 -0.575194 7 6 0 0.431192 -1.882916 0.346696 8 6 0 0.504946 -2.775828 -0.617345 9 1 0 1.028693 -2.005427 1.234369 10 1 0 1.145564 -3.634197 -0.546835 11 1 0 -0.075230 -2.686735 -1.517448 12 6 0 -0.431192 1.882916 0.346696 13 6 0 -0.504946 2.775828 -0.617345 14 1 0 -1.028693 2.005427 1.234369 15 1 0 -1.145564 3.634197 -0.546835 16 1 0 0.075230 2.686735 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2979183222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles Convg = 0.3078D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015099 -0.000021915 -0.000072999 2 1 0.000002305 0.000001045 0.000008606 3 1 0.000007043 -0.000001947 0.000010572 4 6 0.000015523 0.000021621 0.000072998 5 1 -0.000000206 -0.000002499 -0.000008613 6 1 0.000004253 -0.000005876 -0.000010609 7 6 0.000003151 0.000010229 -0.000028036 8 6 -0.000009165 -0.000002036 0.000024090 9 1 0.000007927 -0.000004396 0.000000013 10 1 -0.000003743 0.000001258 -0.000002908 11 1 -0.000001708 0.000004620 0.000002405 12 6 -0.000008344 -0.000006633 0.000028053 13 6 -0.000001423 0.000009368 -0.000024056 14 1 0.000006903 -0.000005874 -0.000000061 15 1 -0.000002481 0.000003052 0.000002928 16 1 -0.000004936 -0.000000019 -0.000002383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072999 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055815 RMS 0.000009843 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 4 5 6 7 8 DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08671 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37397079D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04958 -0.05063 0.00187 0.00093 -0.00174 Iteration 1 RMS(Cart)= 0.00045939 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.04D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R2 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R3 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R4 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R5 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R8 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R9 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R10 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A2 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A3 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A4 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A8 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A11 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A12 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A13 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A14 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A17 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A18 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 1.13321 0.00001 0.00015 -0.00027 -0.00012 1.13309 D2 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D3 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D4 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D5 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D6 1.06759 0.00000 0.00016 -0.00040 -0.00023 1.06736 D7 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D8 1.06759 0.00000 0.00016 -0.00040 -0.00023 1.06736 D9 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D10 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D11 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D12 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D13 -3.05449 0.00000 0.00040 0.00017 0.00057 -3.05391 D14 -2.00986 0.00000 0.00046 0.00015 0.00060 -2.00925 D15 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D16 -2.00986 0.00000 0.00046 0.00015 0.00060 -2.00925 D17 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D18 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D19 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D20 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D21 -3.05449 0.00000 0.00040 0.00017 0.00057 -3.05391 D22 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D23 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D24 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D25 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001421 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.091164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0836 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5523 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6829 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.7752 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.6125 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.0027 -DE/DX = 0.0 ! ! A5 A(3,1,12) 110.3056 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3737 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7752 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0027 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3737 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6829 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.6125 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.3056 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.7526 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.5396 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6999 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8621 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8069 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3308 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.9284 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -177.9177 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -55.9854 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -177.9177 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -60.7638 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 61.1685 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -55.9854 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 61.1685 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) -176.8993 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 124.4214 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -56.6059 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 6.0181 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -175.0091 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -115.1563 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 63.8164 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -115.1563 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 63.8164 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 124.4214 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -56.6059 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 6.0181 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -175.0091 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.1468 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -1.0232 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2138 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9562 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) -1.0232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.523791 0.530335 0.031235 2 1 0 0.868641 -0.497113 0.113369 3 1 0 -0.557983 0.520449 0.093848 4 6 0 1.091724 1.344856 1.224400 5 1 0 2.174444 1.383687 1.137644 6 1 0 0.720218 2.361165 1.166492 7 6 0 0.711474 0.722822 2.545459 8 6 0 -0.067568 1.286987 3.443745 9 1 0 1.110656 -0.260776 2.727581 10 1 0 -0.319055 0.795685 4.364363 11 1 0 -0.484707 2.266325 3.296705 12 6 0 0.966548 1.109083 -1.290026 13 6 0 0.160497 1.642622 -2.183180 14 1 0 2.026892 1.081933 -1.476874 15 1 0 0.527918 2.053638 -3.104173 16 1 0 -0.902329 1.688186 -2.031349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086884 0.000000 3 H 1.083630 1.752447 0.000000 4 C 1.552300 2.162639 2.163176 0.000000 5 H 2.162639 2.508320 3.049729 1.086884 0.000000 6 H 2.163176 3.049729 2.484471 1.083630 1.752447 7 C 2.528556 2.725436 2.768189 1.508878 2.135174 8 C 3.545060 3.892416 3.471296 2.504555 3.217774 9 H 2.870636 2.636006 3.214221 2.199537 2.522658 10 H 4.422307 4.599228 4.286039 3.485864 4.120073 11 H 3.833278 4.427388 3.648526 2.762007 3.537185 12 C 1.508878 2.135174 2.141446 2.528556 2.725436 13 C 2.504555 3.217774 2.638246 3.545060 3.892416 14 H 2.199537 2.522658 3.076363 2.870636 2.636006 15 H 3.485864 4.120073 3.709069 4.422307 4.599228 16 H 2.762007 3.537185 2.449213 3.833278 4.427388 6 7 8 9 10 6 H 0.000000 7 C 2.141446 0.000000 8 C 2.638246 1.316095 0.000000 9 H 3.076363 1.077023 2.072842 0.000000 10 H 3.709069 2.091820 1.073388 2.416451 0.000000 11 H 2.449213 2.092276 1.074583 3.042256 1.824860 12 C 2.768189 3.863315 4.848673 4.247169 5.807160 13 C 3.471296 4.848673 5.642763 5.351756 6.619485 14 H 3.214221 4.247169 5.351756 4.507748 6.301226 15 H 4.286039 5.807160 6.619485 6.301226 7.620947 16 H 3.648526 4.948075 5.552876 5.522496 6.483971 11 12 13 14 15 11 H 0.000000 12 C 4.948075 0.000000 13 C 5.552876 1.316095 0.000000 14 H 5.522496 1.077023 2.072842 0.000000 15 H 6.483971 2.091820 1.073388 2.416451 0.000000 16 H 5.375575 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431192 0.645354 0.308680 2 1 0 1.084818 0.629355 1.176917 3 1 0 1.058082 0.650855 -0.575194 4 6 0 -0.431192 -0.645354 0.308680 5 1 0 -1.084818 -0.629355 1.176917 6 1 0 -1.058082 -0.650855 -0.575194 7 6 0 0.431192 -1.882916 0.346696 8 6 0 0.504946 -2.775828 -0.617345 9 1 0 1.028693 -2.005427 1.234369 10 1 0 1.145564 -3.634197 -0.546835 11 1 0 -0.075230 -2.686735 -1.517448 12 6 0 -0.431192 1.882916 0.346696 13 6 0 -0.504946 2.775828 -0.617345 14 1 0 -1.028693 2.005427 1.234369 15 1 0 -1.145564 3.634197 -0.546835 16 1 0 0.075230 2.686735 -1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171207 1.4219922 1.3774987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464907 0.385503 0.389223 0.233633 -0.050094 -0.042666 2 H 0.385503 0.512173 -0.022514 -0.050094 -0.000965 0.003074 3 H 0.389223 -0.022514 0.488041 -0.042666 0.003074 -0.001121 4 C 0.233633 -0.050094 -0.042666 5.464907 0.385503 0.389223 5 H -0.050094 -0.000965 0.003074 0.385503 0.512173 -0.022514 6 H -0.042666 0.003074 -0.001121 0.389223 -0.022514 0.488041 7 C -0.081859 0.000337 0.000413 0.272591 -0.048110 -0.047386 8 C 0.000823 0.000192 0.000842 -0.079776 0.000964 0.001737 9 H -0.000070 0.001577 0.000191 -0.040288 -0.000486 0.002134 10 H -0.000068 0.000000 -0.000009 0.002631 -0.000062 0.000057 11 H 0.000055 0.000004 0.000054 -0.001871 0.000058 0.002201 12 C 0.272591 -0.048110 -0.047386 -0.081859 0.000337 0.000413 13 C -0.079776 0.000964 0.001737 0.000823 0.000192 0.000842 14 H -0.040288 -0.000486 0.002134 -0.000070 0.001577 0.000191 15 H 0.002631 -0.000062 0.000057 -0.000068 0.000000 -0.000009 16 H -0.001871 0.000058 0.002201 0.000055 0.000004 0.000054 7 8 9 10 11 12 1 C -0.081859 0.000823 -0.000070 -0.000068 0.000055 0.272591 2 H 0.000337 0.000192 0.001577 0.000000 0.000004 -0.048110 3 H 0.000413 0.000842 0.000191 -0.000009 0.000054 -0.047386 4 C 0.272591 -0.079776 -0.040288 0.002631 -0.001871 -0.081859 5 H -0.048110 0.000964 -0.000486 -0.000062 0.000058 0.000337 6 H -0.047386 0.001737 0.002134 0.000057 0.002201 0.000413 7 C 5.269494 0.545288 0.397885 -0.051328 -0.054735 0.004570 8 C 0.545288 5.194367 -0.040748 0.396082 0.399774 -0.000035 9 H 0.397885 -0.040748 0.460062 -0.002132 0.002314 -0.000063 10 H -0.051328 0.396082 -0.002132 0.466465 -0.021613 0.000001 11 H -0.054735 0.399774 0.002314 -0.021613 0.468200 -0.000002 12 C 0.004570 -0.000035 -0.000063 0.000001 -0.000002 5.269494 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397885 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735 13 14 15 16 1 C -0.079776 -0.040288 0.002631 -0.001871 2 H 0.000964 -0.000486 -0.000062 0.000058 3 H 0.001737 0.002134 0.000057 0.002201 4 C 0.000823 -0.000070 -0.000068 0.000055 5 H 0.000192 0.001577 0.000000 0.000004 6 H 0.000842 0.000191 -0.000009 0.000054 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545288 0.397885 -0.051328 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken atomic charges: 1 1 C -0.452674 2 H 0.218349 3 H 0.225730 4 C -0.452674 5 H 0.218349 6 H 0.225730 7 C -0.207061 8 C -0.419508 9 H 0.219624 10 H 0.209976 11 H 0.205563 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008595 4 C -0.008595 7 C 0.012563 8 C -0.003969 12 C 0.012563 13 C -0.003969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9996 YY= -39.8971 ZZ= -37.1324 XY= -2.0148 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9899 YY= -0.8874 ZZ= 1.8773 XY= -2.0148 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3111 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.3963 XYZ= -3.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.8893 YYYY= -989.6785 ZZZZ= -120.6280 XXXY= 82.4533 XXXZ= 0.0000 YYYX= 33.8176 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0416 XXZZ= -39.1379 YYZZ= -179.7619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 28.4121 N-N= 2.132979183222D+02 E-N=-9.647767089712D+02 KE= 2.312831322234D+02 Symmetry A KE= 1.169401543926D+02 Symmetry B KE= 1.143429778309D+02 1|1|UNPC-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|JT2010|30-Oct-2012|0||# opt h f/3-21g geom=connectivity||1,5-hexadiene HF/3-21G||0,1|C,0.5237907712, 0.5303354892,0.031234747|H,0.8686407373,-0.4971128445,0.1133689158|H,- 0.5579833702,0.5204492939,0.0938482388|C,1.0917239304,1.3448562194,1.2 244002384|H,2.1744441646,1.3836870469,1.1376439105|H,0.7202175179,2.36 11647936,1.1664921504|C,0.7114735283,0.7228217771,2.5454586557|C,-0.06 75679411,1.286987128,3.4437448659|H,1.1106558667,-0.2607755662,2.72758 06365|H,-0.3190553569,0.795684791,4.3643625038|H,-0.4847065869,2.26632 48715,3.2967051121|C,0.9665477757,1.1090830085,-1.2900260529|C,0.16049 67909,1.6426220988,-2.1831800814|H,2.0268918316,1.0819326184,-1.476873 66|H,0.5279180563,2.0536382033,-3.1041730877|H,-0.9023291013,1.6881858 632,-2.0313485271||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6926024| RMSD=3.078e-009|RMSF=1.824e-005|Dipole=0.0653731,-0.045272,-0.0002117| Quadrupole=0.6001597,-0.2519575,-0.3482022,-1.1449317,-0.833357,-1.195 2194|PG=C02 [X(C6H10)]||@ BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 0 hours 2 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 15:12:34 2012.