Entering Link 1 = C:\G09W\l1.exe PID= 3596. 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_anti2.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; ----------- react_anti2 ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.10513 -1.87182 -0.0706 H 1.72238 -1.35695 -0.77686 H 0.07893 -1.77803 -0.35872 C 1.30378 -1.25838 1.32791 H 2.32998 -1.35217 1.61604 H 0.68653 -1.77325 2.03418 C 0.91384 0.23107 1.29524 C 1.52425 1.10972 2.12706 H 0.16095 0.57222 0.61577 H 1.25332 2.14461 2.10436 H 2.27714 0.76858 2.80654 C 1.49507 -3.36128 -0.03792 C 0.88465 -4.23993 -0.86974 H 2.24796 -3.70242 0.64155 H 1.15558 -5.27481 -0.84704 H 0.13177 -3.89878 -1.54922 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) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) -90.0 estimate D2E/DX2 ! ! D22 D(4,7,8,10) 179.9998 estimate D2E/DX2 ! ! D23 D(4,7,8,11) -0.0001 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.0002 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 1.105130 -1.871822 -0.070595 2 1 0 1.722376 -1.356951 -0.776863 3 1 0 0.078930 -1.778031 -0.358723 4 6 0 1.303777 -1.258382 1.327915 5 1 0 2.329977 -1.352172 1.616043 6 1 0 0.686530 -1.773253 2.034183 7 6 0 0.913838 0.231074 1.295239 8 6 0 1.524255 1.109724 2.127064 9 1 0 0.160950 0.572217 0.615767 10 1 0 1.253325 2.144606 2.104359 11 1 0 2.277140 0.768580 2.806538 12 6 0 1.495069 -3.361278 -0.037920 13 6 0 0.884652 -4.239927 -0.869745 14 1 0 2.247956 -3.702421 0.641552 15 1 0 1.155582 -5.274810 -0.847040 16 1 0 0.131766 -3.898784 -1.549218 --------------------------------------------------------------------- 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 3.815302 4.075197 2.509019 2.640315 9 H 2.708485 2.845902 2.545589 2.272510 3.067328 10 H 4.569910 4.558767 4.778395 3.490808 3.691218 11 H 4.077159 4.203143 4.619117 2.691159 2.432625 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 3.959267 3.691218 4.569910 4.778395 16 H 2.691159 3.096367 2.432624 4.077159 4.619116 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 C 3.003658 1.355200 0.000000 9 H 2.790944 1.070000 2.105120 0.000000 10 H 3.959268 2.105120 1.070000 2.425200 0.000000 11 H 3.096367 2.105120 1.070000 3.052261 1.853294 12 C 2.732978 3.875582 4.967682 4.204707 5.912914 13 C 3.815302 4.967682 6.165121 5.087949 7.052906 14 H 2.845902 4.204707 5.087949 4.756972 6.108749 15 H 4.558767 5.912914 7.052906 6.108749 7.985489 16 H 4.203143 5.075264 6.367042 4.967682 7.150460 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 6.367042 1.355200 0.000000 14 H 4.967682 1.070000 2.105120 0.000000 15 H 7.150461 2.105120 1.070000 2.425200 0.000000 16 H 6.734949 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099324 -0.306720 -0.699255 2 1 0 0.517923 0.208151 -1.405523 3 1 0 -1.125523 -0.212930 -0.987383 4 6 0 0.099324 0.306720 0.699255 5 1 0 1.125523 0.212930 0.987383 6 1 0 -0.517923 -0.208151 1.405523 7 6 0 -0.290616 1.796176 0.666579 8 6 0 0.319801 2.674826 1.498405 9 1 0 -1.043503 2.137319 -0.012893 10 1 0 0.048871 3.709708 1.475699 11 1 0 1.072687 2.333682 2.177878 12 6 0 0.290616 -1.796176 -0.666579 13 6 0 -0.319801 -2.674826 -1.498405 14 1 0 1.043503 -2.137319 0.012893 15 1 0 -0.048871 -3.709708 -1.475699 16 1 0 -1.072687 -2.333682 -2.177878 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753029 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 210.9458804047 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. 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) = -231.680294534 A.U. after 11 cycles Convg = 0.5237D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.382889 0.392744 0.235494 -0.044334 -0.046820 2 H 0.382889 0.492632 -0.022753 -0.046820 -0.001510 0.003303 3 H 0.392744 -0.022753 0.490198 -0.044334 0.003005 -0.001510 4 C 0.235494 -0.046820 -0.044334 5.451121 0.392744 0.382889 5 H -0.044334 -0.001510 0.003005 0.392744 0.490198 -0.022753 6 H -0.046820 0.003303 -0.001510 0.382889 -0.022753 0.492632 7 C -0.079870 0.000297 -0.001007 0.277539 -0.045351 -0.045504 8 C 0.002974 0.000133 0.000064 -0.085311 -0.000133 -0.001327 9 H -0.002282 0.000477 0.001669 -0.032422 0.001724 0.001060 10 H -0.000074 -0.000003 0.000001 0.002666 0.000062 -0.000059 11 H 0.000020 0.000007 0.000001 -0.001583 0.001584 0.000271 12 C 0.277539 -0.045504 -0.045351 -0.079870 -0.001007 0.000297 13 C -0.085311 -0.001327 -0.000133 0.002974 0.000064 0.000133 14 H -0.032422 0.001060 0.001724 -0.002282 0.001669 0.000477 15 H 0.002666 -0.000059 0.000062 -0.000074 0.000001 -0.000003 16 H -0.001583 0.000271 0.001584 0.000020 0.000001 0.000007 7 8 9 10 11 12 1 C -0.079870 0.002974 -0.002282 -0.000074 0.000020 0.277539 2 H 0.000297 0.000133 0.000477 -0.000003 0.000007 -0.045504 3 H -0.001007 0.000064 0.001669 0.000001 0.000001 -0.045351 4 C 0.277539 -0.085311 -0.032422 0.002666 -0.001583 -0.079870 5 H -0.045351 -0.000133 0.001724 0.000062 0.001584 -0.001007 6 H -0.045504 -0.001327 0.001060 -0.000059 0.000271 0.000297 7 C 5.278820 0.540405 0.398196 -0.051049 -0.054113 0.004563 8 C 0.540405 5.213514 -0.038773 0.393662 0.400332 -0.000074 9 H 0.398196 -0.038773 0.446657 -0.001300 0.001977 0.000020 10 H -0.051049 0.393662 -0.001300 0.465117 -0.018968 0.000000 11 H -0.054113 0.400332 0.001977 -0.018968 0.463262 0.000000 12 C 0.004563 -0.000074 0.000020 0.000000 0.000000 5.278820 13 C -0.000074 0.000000 0.000000 0.000000 0.000000 0.540405 14 H 0.000020 0.000000 0.000001 0.000000 0.000000 0.398196 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051049 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054113 13 14 15 16 1 C -0.085311 -0.032422 0.002666 -0.001583 2 H -0.001327 0.001060 -0.000059 0.000271 3 H -0.000133 0.001724 0.000062 0.001584 4 C 0.002974 -0.002282 -0.000074 0.000020 5 H 0.000064 0.001669 0.000001 0.000001 6 H 0.000133 0.000477 -0.000003 0.000007 7 C -0.000074 0.000020 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000001 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 0.540405 0.398196 -0.051049 -0.054113 13 C 5.213514 -0.038773 0.393662 0.400332 14 H -0.038773 0.446657 -0.001300 0.001977 15 H 0.393662 -0.001300 0.465117 -0.018968 16 H 0.400332 0.001977 -0.018968 0.463262 Mulliken atomic charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.224036 6 H 0.236906 7 C -0.222873 8 C -0.425466 9 H 0.222995 10 H 0.209944 11 H 0.207209 12 C -0.222873 13 C -0.425466 14 H 0.222995 15 H 0.209944 16 H 0.207209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.008190 7 C 0.000122 8 C -0.008312 12 C 0.000122 13 C -0.008312 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0501 YY= -38.6990 ZZ= -39.8861 XY= -1.0772 XZ= 3.0678 YZ= -0.5093 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1616 YY= 0.5127 ZZ= -0.6743 XY= -1.0772 XZ= 3.0678 YZ= -0.5093 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -82.6351 YYYY= -851.5152 ZZZZ= -337.1268 XXXY= -17.2195 XXXZ= -18.1705 YYYX= -33.2928 YYYZ= -197.5263 ZZZX= -8.8422 ZZZY= -226.4845 XXYY= -173.2240 XXZZ= -65.5936 YYZZ= -207.2777 XXYZ= -75.5547 YYXZ= 4.2944 ZZXY= 10.1266 N-N= 2.109458804047D+02 E-N=-9.599511011661D+02 KE= 2.311246842468D+02 Symmetry AG KE= 1.171338530598D+02 Symmetry AU KE= 1.139908311870D+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 0.016399722 -0.025595342 0.021589878 2 1 0.005561090 0.006402905 -0.007031734 3 1 -0.008122379 0.000441490 -0.004861257 4 6 -0.016399722 0.025595342 -0.021589878 5 1 0.008122379 -0.000441490 0.004861257 6 1 -0.005561090 -0.006402905 0.007031734 7 6 0.037531753 0.018530019 0.044653862 8 6 -0.028447248 -0.028450268 -0.036719268 9 1 -0.003209394 -0.002946834 -0.002429500 10 1 0.002789642 0.003041895 0.004127227 11 1 0.002395725 0.003875850 0.002612155 12 6 -0.037531753 -0.018530019 -0.044653862 13 6 0.028447248 0.028450268 0.036719268 14 1 0.003209394 0.002946834 0.002429500 15 1 -0.002789642 -0.003041895 -0.004127227 16 1 -0.002395725 -0.003875850 -0.002612155 ------------------------------------------------------------------- Cartesian Forces: Max 0.044653862 RMS 0.018709216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840180 RMS 0.009138561 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=-1.52786276D-02 EMin= 2.36823964D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012031 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151542 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R9 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R11 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R12 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R13 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01261 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A13 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A14 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A17 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A18 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A23 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D6 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D7 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D8 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D11 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D12 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D13 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D14 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D15 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D16 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D17 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D18 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D19 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D20 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D21 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D22 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D23 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D24 0.00000 0.00027 0.00000 0.00547 0.00543 0.00542 D25 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D26 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D27 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D28 0.00000 -0.00027 0.00000 -0.00547 -0.00543 -0.00542 D29 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.114945 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120818 -1.885798 -0.073241 2 1 0 1.762698 -1.362792 -0.774322 3 1 0 0.094572 -1.773310 -0.398694 4 6 0 1.288088 -1.244406 1.330561 5 1 0 2.314334 -1.356894 1.656013 6 1 0 0.646209 -1.767412 2.031642 7 6 0 0.940640 0.239899 1.342623 8 6 0 1.523366 1.122042 2.123453 9 1 0 0.168416 0.561341 0.669108 10 1 0 1.239796 2.156665 2.105320 11 1 0 2.302752 0.829407 2.800204 12 6 0 1.468267 -3.370103 -0.085303 13 6 0 0.885541 -4.252246 -0.866134 14 1 0 2.240490 -3.691544 0.588212 15 1 0 1.169111 -5.286868 -0.848001 16 1 0 0.106155 -3.959610 -1.542884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166688 0.000000 5 H 2.166688 2.492161 3.053288 1.082476 0.000000 6 H 2.160972 3.046917 2.492161 1.084924 1.758484 7 C 2.560414 2.779542 2.793031 1.524476 2.129553 8 C 3.746279 3.824759 4.097040 2.506813 2.643720 9 H 2.728853 2.885743 2.568316 2.225288 3.042790 10 H 4.593668 4.577373 4.798575 3.488534 3.701568 11 H 4.126256 4.227840 4.677941 2.736804 2.467634 12 C 1.524476 2.142600 2.129553 2.560414 2.793031 13 C 2.506813 3.021056 2.643720 3.746279 4.097040 14 H 2.225288 2.740050 3.042790 2.728853 2.568316 15 H 3.488534 3.969402 3.701568 4.593668 4.798575 16 H 2.736804 3.174632 2.467634 4.126256 4.677941 6 7 8 9 10 6 H 0.000000 7 C 2.142600 0.000000 8 C 3.021056 1.314322 0.000000 9 H 2.740050 1.073907 2.065283 0.000000 10 H 3.969402 2.084512 1.072933 2.399087 0.000000 11 H 3.174632 2.080243 1.072879 3.028006 1.836941 12 C 2.779542 3.917841 5.006097 4.208919 5.949470 13 C 3.824759 5.006097 6.182832 5.103121 7.073130 14 H 2.885743 4.208919 5.103121 4.731497 6.124097 15 H 4.577373 5.949470 7.073130 6.124097 8.008326 16 H 4.227840 5.163177 6.424462 5.033467 7.211335 11 12 13 14 15 11 H 0.000000 12 C 5.163177 0.000000 13 C 6.424462 1.314322 0.000000 14 H 5.033467 1.073907 2.065283 0.000000 15 H 7.211335 2.084512 1.072933 2.399087 0.000000 16 H 6.828041 2.080243 1.072879 3.028006 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083635 -0.320696 -0.701901 2 1 0 0.558245 0.202310 -1.402982 3 1 0 -1.109881 -0.208208 -1.027353 4 6 0 0.083635 0.320696 0.701901 5 1 0 1.109881 0.208208 1.027353 6 1 0 -0.558245 -0.202310 1.402982 7 6 0 -0.263813 1.805001 0.713963 8 6 0 0.318913 2.687144 1.494793 9 1 0 -1.036037 2.126443 0.040448 10 1 0 0.035342 3.721767 1.476660 11 1 0 1.098299 2.394509 2.171544 12 6 0 0.263813 -1.805001 -0.713963 13 6 0 -0.318913 -2.687144 -1.494793 14 1 0 1.036037 -2.126443 -0.040448 15 1 0 -0.035342 -3.721767 -1.476660 16 1 0 -1.098299 -2.394509 -2.171544 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162840 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.2487326697 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.688455770 A.U. after 11 cycles Convg = 0.3106D-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 0.002951441 -0.004410227 0.004762054 2 1 0.000061066 0.001076888 -0.000473334 3 1 -0.000713724 0.002535816 -0.001893449 4 6 -0.002951441 0.004410227 -0.004762054 5 1 0.000713724 -0.002535816 0.001893449 6 1 -0.000061066 -0.001076888 0.000473334 7 6 0.001457834 -0.006186447 -0.001384652 8 6 -0.000151495 -0.000119264 -0.001695624 9 1 -0.002547081 -0.001250712 -0.000866705 10 1 0.001229292 0.000380539 0.001761423 11 1 0.001347625 0.002518201 0.001643696 12 6 -0.001457834 0.006186447 0.001384652 13 6 0.000151495 0.000119264 0.001695624 14 1 0.002547081 0.001250712 0.000866705 15 1 -0.001229292 -0.000380539 -0.001761423 16 1 -0.001347625 -0.002518201 -0.001643696 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186447 RMS 0.002348745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843770 RMS 0.001850569 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=-8.21D-03 R= 9.94D-01 SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-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 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124677D-03 EMin= 2.34633958D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693808 RMS(Int)= 0.00282822 Iteration 2 RMS(Cart)= 0.00384259 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R9 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R10 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R11 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R12 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R13 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R14 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R15 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A4 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A13 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A14 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A15 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A16 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A17 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A18 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A22 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A23 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D6 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D7 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D8 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D11 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D12 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D13 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D14 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D15 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D16 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D17 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D18 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D19 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D20 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D21 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D22 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D23 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D24 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D25 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D26 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D27 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D28 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D29 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.196574 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.167750 -1.861241 -0.083946 2 1 0 1.866720 -1.324623 -0.721051 3 1 0 0.171223 -1.706574 -0.486116 4 6 0 1.241156 -1.268962 1.341265 5 1 0 2.237684 -1.423629 1.743435 6 1 0 0.542186 -1.805580 1.978370 7 6 0 0.910468 0.208323 1.363484 8 6 0 1.543002 1.107410 2.085078 9 1 0 0.080382 0.508268 0.746040 10 1 0 1.250523 2.139974 2.084168 11 1 0 2.379662 0.849755 2.709063 12 6 0 1.498438 -3.338526 -0.106165 13 6 0 0.865905 -4.237613 -0.827758 14 1 0 2.328525 -3.638471 0.511280 15 1 0 1.158384 -5.270178 -0.826848 16 1 0 0.029245 -3.979959 -1.451744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.085693 1.753794 0.000000 4 C 1.545124 2.155824 2.162310 0.000000 5 H 2.162310 2.494214 3.053067 1.085693 0.000000 6 H 2.155824 3.045091 2.494214 1.087391 1.753794 7 C 2.538571 2.758555 2.763030 1.514008 2.137552 8 C 3.695723 3.727457 4.051089 2.508289 2.646783 9 H 2.736022 2.950059 2.536135 2.204595 3.062838 10 H 4.551625 4.500265 4.750492 3.488960 3.713469 11 H 4.076657 4.093496 4.649859 2.766953 2.474040 12 C 1.514008 2.137644 2.137552 2.538571 2.763030 13 C 2.508289 3.081969 2.646783 3.695723 4.051089 14 H 2.204595 2.661916 3.062838 2.736022 2.536135 15 H 3.488960 4.010029 3.713469 4.551625 4.750492 16 H 2.766953 3.310745 2.474040 4.076657 4.649859 6 7 8 9 10 6 H 0.000000 7 C 2.137644 0.000000 8 C 3.081969 1.314973 0.000000 9 H 2.661916 1.077149 2.071534 0.000000 10 H 4.010029 2.089569 1.073188 2.412941 0.000000 11 H 3.310745 2.092976 1.075055 3.042493 1.824860 12 C 2.758555 3.884033 4.956801 4.187476 5.905335 13 C 3.727457 4.956801 6.124732 5.061351 7.021457 14 H 2.950059 4.187476 5.061351 4.722785 6.084940 15 H 4.500265 5.905335 7.021457 6.084940 7.961963 16 H 4.093496 5.122867 6.378235 4.997704 7.172710 11 12 13 14 15 11 H 0.000000 12 C 5.122867 0.000000 13 C 6.378235 1.314973 0.000000 14 H 4.997704 1.077149 2.071534 0.000000 15 H 7.172710 2.089569 1.073188 2.412941 0.000000 16 H 6.794329 2.092976 1.075055 3.042493 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036703 -0.296139 -0.712606 2 1 0 0.662267 0.240479 -1.349710 3 1 0 -1.033231 -0.141473 -1.114775 4 6 0 0.036703 0.296139 0.712606 5 1 0 1.033231 0.141473 1.114775 6 1 0 -0.662267 -0.240479 1.349710 7 6 0 -0.293985 1.773424 0.734825 8 6 0 0.338548 2.672512 1.456418 9 1 0 -1.124071 2.073369 0.117380 10 1 0 0.046069 3.705076 1.455508 11 1 0 1.175208 2.414857 2.080404 12 6 0 0.293985 -1.773424 -0.734825 13 6 0 -0.338548 -2.672512 -1.456418 14 1 0 1.124071 -2.073369 -0.117380 15 1 0 -0.046069 -3.705076 -1.455508 16 1 0 -1.175208 -2.414857 -2.080404 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869071 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 211.9260056930 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) 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) = -231.690495146 A.U. after 11 cycles Convg = 0.3797D-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 -0.000475851 -0.001090540 -0.000746303 2 1 0.000062746 -0.000140881 0.000698483 3 1 0.000811737 0.000224155 -0.000799311 4 6 0.000475851 0.001090540 0.000746303 5 1 -0.000811737 -0.000224155 0.000799311 6 1 -0.000062746 0.000140881 -0.000698483 7 6 -0.001064464 -0.002513646 -0.000192198 8 6 0.001403006 0.001152983 -0.000003628 9 1 -0.000537198 -0.000125789 0.000876824 10 1 0.000278531 0.000225406 -0.000225036 11 1 -0.000320528 0.000043307 -0.000075691 12 6 0.001064464 0.002513646 0.000192198 13 6 -0.001403006 -0.001152983 0.000003628 14 1 0.000537198 0.000125789 -0.000876824 15 1 -0.000278531 -0.000225406 0.000225036 16 1 0.000320528 -0.000043307 0.000075691 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513646 RMS 0.000816018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459721 RMS 0.000504080 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= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38464622D-03 EMin= 1.23155076D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845450 RMS(Int)= 0.03608767 Iteration 2 RMS(Cart)= 0.04752556 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003915 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 ClnCor: largest displacement from symmetrization is 2.51D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R9 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R10 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R11 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R12 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R13 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R14 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R15 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A4 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A13 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A14 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A17 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A18 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A23 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D6 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D7 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D8 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D11 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D12 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D13 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D14 2.42967 -0.00079 -0.12850 -0.16485 -0.29335 2.13632 D15 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D16 -2.42967 0.00079 0.12850 0.16485 0.29335 -2.13632 D17 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D18 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D19 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D20 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D21 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D22 -3.11217 -0.00048 0.01617 -0.04392 -0.02775 -3.13992 D23 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D24 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D25 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D26 3.11217 0.00048 -0.01617 0.04392 0.02775 3.13992 D27 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D28 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D29 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.355509 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256087 -1.819268 -0.099060 2 1 0 2.036973 -1.259489 -0.609405 3 1 0 0.325306 -1.615629 -0.621331 4 6 0 1.152820 -1.310936 1.356379 5 1 0 2.083601 -1.514575 1.878651 6 1 0 0.371934 -1.870714 1.866725 7 6 0 0.834652 0.159551 1.415334 8 6 0 1.566435 1.074446 2.015653 9 1 0 -0.071790 0.449294 0.907952 10 1 0 1.287218 2.111147 2.025733 11 1 0 2.485422 0.836278 2.520936 12 6 0 1.574254 -3.289755 -0.158015 13 6 0 0.842471 -4.204650 -0.758334 14 1 0 2.480696 -3.579497 0.349368 15 1 0 1.121688 -5.241351 -0.768414 16 1 0 -0.076516 -3.966482 -1.263617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086549 1.748366 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.165400 2.501533 3.058059 1.086549 0.000000 6 H 2.156080 3.045845 2.501533 1.087928 1.748366 7 C 2.527196 2.749331 2.749310 1.505669 2.139447 8 C 3.597486 3.543951 3.966181 2.509137 2.643721 9 H 2.814906 3.109532 2.600057 2.190699 3.073230 10 H 4.468095 4.343648 4.671304 3.489520 3.715067 11 H 3.927794 3.793730 4.533409 2.782544 2.469919 12 C 1.505669 2.130690 2.139447 2.527196 2.749310 13 C 2.509137 3.181664 2.643721 3.597486 3.966181 14 H 2.190699 2.549230 3.073230 2.814906 2.600057 15 H 3.489520 4.088796 3.715067 4.468095 4.671304 16 H 2.782544 3.496088 2.469919 3.927794 4.533409 6 7 8 9 10 6 H 0.000000 7 C 2.130690 0.000000 8 C 3.181664 1.316405 0.000000 9 H 2.549230 1.078436 2.074029 0.000000 10 H 4.088796 2.094309 1.073691 2.420350 0.000000 11 H 3.496088 2.098894 1.075440 3.048083 1.818299 12 C 2.749331 3.862661 4.875566 4.222112 5.832742 13 C 3.543951 4.875566 6.007327 5.027083 6.916511 14 H 3.109532 4.222112 5.027083 4.801912 6.051283 15 H 4.343648 5.832742 6.916511 6.051283 7.867267 16 H 3.793730 5.003114 6.234088 4.920854 7.043945 11 12 13 14 15 11 H 0.000000 12 C 5.003114 0.000000 13 C 6.234088 1.316405 0.000000 14 H 4.920854 1.078436 2.074029 0.000000 15 H 7.043945 2.094309 1.073691 2.420350 0.000000 16 H 6.629696 2.098894 1.075440 3.048083 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051633 -0.254166 -0.727720 2 1 0 0.832520 0.305613 -1.238065 3 1 0 -0.879148 -0.050527 -1.249991 4 6 0 -0.051633 0.254166 0.727720 5 1 0 0.879148 0.050527 1.249991 6 1 0 -0.832520 -0.305613 1.238065 7 6 0 -0.369801 1.724653 0.786674 8 6 0 0.361982 2.639548 1.386993 9 1 0 -1.276243 2.014395 0.279292 10 1 0 0.082765 3.676249 1.397073 11 1 0 1.280969 2.401380 1.892277 12 6 0 0.369801 -1.724653 -0.786674 13 6 0 -0.361982 -2.639548 -1.386993 14 1 0 1.276243 -2.014395 -0.279292 15 1 0 -0.082765 -3.676249 -1.397073 16 1 0 -1.280969 -2.401380 -1.892277 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481245 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 212.7512929570 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692174746 A.U. after 12 cycles Convg = 0.4318D-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 -0.001114553 0.002250379 -0.004810423 2 1 -0.000196074 -0.000179872 0.001431203 3 1 0.000504870 -0.000925594 0.000585773 4 6 0.001114553 -0.002250379 0.004810423 5 1 -0.000504870 0.000925594 -0.000585773 6 1 0.000196074 0.000179872 -0.001431203 7 6 -0.001069764 0.002177042 -0.000717375 8 6 0.001578125 0.000765072 -0.000418078 9 1 0.000415411 0.000408440 0.001293084 10 1 -0.000839352 -0.000330887 -0.000654755 11 1 -0.000992841 -0.001419269 -0.000002276 12 6 0.001069764 -0.002177042 0.000717375 13 6 -0.001578125 -0.000765072 0.000418078 14 1 -0.000415411 -0.000408440 -0.001293084 15 1 0.000839352 0.000330887 0.000654755 16 1 0.000992841 0.001419269 0.000002276 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810423 RMS 0.001427758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317623 RMS 0.000813539 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= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11531255D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699593 RMS(Int)= 0.00211501 Iteration 2 RMS(Cart)= 0.00283410 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R9 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R10 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R11 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R12 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R13 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R14 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R15 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A13 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A14 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A17 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A18 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A23 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D6 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D7 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D8 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D11 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94802 D12 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13178 D13 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D14 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D15 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D16 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D17 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D18 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13178 D19 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D20 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D21 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94802 D22 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D23 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D24 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D25 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D26 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D27 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D28 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D29 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.187908 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300067 -1.798833 -0.103348 2 1 0 2.113921 -1.227925 -0.542075 3 1 0 0.403429 -1.578000 -0.674010 4 6 0 1.108840 -1.331370 1.360667 5 1 0 2.005478 -1.552204 1.931330 6 1 0 0.294986 -1.902279 1.799395 7 6 0 0.797521 0.141465 1.432187 8 6 0 1.578147 1.054480 1.968945 9 1 0 -0.145594 0.433879 1.000440 10 1 0 1.303506 2.091953 1.995280 11 1 0 2.520611 0.804490 2.421500 12 6 0 1.611385 -3.271669 -0.174868 13 6 0 0.830760 -4.184684 -0.711626 14 1 0 2.554501 -3.564083 0.256879 15 1 0 1.105401 -5.222157 -0.737961 16 1 0 -0.111704 -3.934693 -1.164180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085533 1.750926 0.000000 4 C 1.548687 2.154372 2.167567 0.000000 5 H 2.167567 2.496928 3.058599 1.085533 0.000000 6 H 2.154372 3.040684 2.496928 1.086635 1.750926 7 C 2.524912 2.739681 2.747351 1.507077 2.139350 8 C 3.537390 3.435353 3.910899 2.506498 2.641747 9 H 2.879807 3.200993 2.674485 2.195330 3.072164 10 H 4.420687 4.256353 4.626425 3.487087 3.711702 11 H 3.826470 3.616474 4.443073 2.771346 2.461632 12 C 1.507077 2.136416 2.139350 2.524912 2.747351 13 C 2.506498 3.227642 2.641747 3.537390 3.910899 14 H 2.195330 2.508001 3.072164 2.879807 2.674485 15 H 3.487087 4.124242 3.711702 4.420687 4.626425 16 H 2.771346 3.559075 2.461632 3.826470 4.443073 6 7 8 9 10 6 H 0.000000 7 C 2.136416 0.000000 8 C 3.227642 1.315706 0.000000 9 H 2.508001 1.077673 2.072301 0.000000 10 H 4.124242 2.092247 1.073532 2.416363 0.000000 11 H 3.559075 2.094607 1.074960 3.043914 1.822243 12 C 2.739681 3.859338 4.828313 4.266077 5.794202 13 C 3.435353 4.828313 5.932359 5.021510 6.851788 14 H 3.200993 4.266077 5.021510 4.881301 6.047956 15 H 4.256353 5.794202 6.851788 6.047956 7.810638 16 H 3.616474 4.917609 6.128941 4.875567 6.950214 11 12 13 14 15 11 H 0.000000 12 C 4.917609 0.000000 13 C 6.128941 1.315706 0.000000 14 H 4.875567 1.077673 2.072301 0.000000 15 H 6.950214 2.092247 1.073532 2.416363 0.000000 16 H 6.499695 2.094607 1.074960 3.043914 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095614 -0.233731 -0.732008 2 1 0 0.909467 0.337177 -1.170735 3 1 0 -0.801025 -0.012898 -1.302670 4 6 0 -0.095614 0.233731 0.732008 5 1 0 0.801025 0.012898 1.302670 6 1 0 -0.909467 -0.337177 1.170735 7 6 0 -0.406932 1.706567 0.803527 8 6 0 0.373694 2.619582 1.340286 9 1 0 -1.350048 1.998981 0.371781 10 1 0 0.099052 3.657055 1.366621 11 1 0 1.316158 2.369591 1.792840 12 6 0 0.406932 -1.706567 -0.803527 13 6 0 -0.373694 -2.619582 -1.340286 14 1 0 1.350048 -1.998981 -0.371781 15 1 0 -0.099052 -3.657055 -1.366621 16 1 0 -1.316158 -2.369591 -1.792840 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220221 1.3653890 1.3484931 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1938077228 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692458179 A.U. after 11 cycles Convg = 0.3239D-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 -0.000360433 0.000854623 -0.002213909 2 1 -0.000322855 -0.000437891 0.000428793 3 1 0.000095582 -0.000463886 0.000458023 4 6 0.000360433 -0.000854623 0.002213909 5 1 -0.000095582 0.000463886 -0.000458023 6 1 0.000322855 0.000437891 -0.000428793 7 6 -0.001937174 0.000527518 0.000853388 8 6 0.000452346 0.000537752 0.001310700 9 1 0.000743197 0.000222738 -0.000358715 10 1 -0.000011724 -0.000043936 -0.000767545 11 1 -0.000074911 -0.000469424 -0.000508453 12 6 0.001937174 -0.000527518 -0.000853388 13 6 -0.000452346 -0.000537752 -0.001310700 14 1 -0.000743197 -0.000222738 0.000358715 15 1 0.000011724 0.000043936 0.000767545 16 1 0.000074911 0.000469424 0.000508453 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213909 RMS 0.000802415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032728 RMS 0.000475283 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= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48866924D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86288 0.14352 -0.00640 Iteration 1 RMS(Cart)= 0.00877883 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R9 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R10 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R11 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R12 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R13 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R14 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R15 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A13 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A14 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A17 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A18 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A23 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D6 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D7 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D8 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D11 0.94802 0.00027 0.01972 -0.00253 0.01720 0.96522 D12 -0.13178 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D13 3.01000 0.00039 0.01798 0.00427 0.02226 3.03226 D14 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D15 -1.14883 0.00031 0.01887 -0.00047 0.01840 -1.13043 D16 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D17 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D18 0.13178 0.00012 -0.01695 0.02347 0.00653 0.13832 D19 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03226 D20 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D21 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96522 D22 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D23 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D24 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D25 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D26 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D27 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D28 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D29 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.027584 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301062 -1.795134 -0.105998 2 1 0 2.110956 -1.217624 -0.540824 3 1 0 0.401434 -1.579331 -0.672620 4 6 0 1.107844 -1.335069 1.363317 5 1 0 2.007472 -1.550872 1.929939 6 1 0 0.297951 -1.912579 1.798144 7 6 0 0.788980 0.138001 1.440662 8 6 0 1.575004 1.049951 1.972515 9 1 0 -0.146164 0.434194 0.995846 10 1 0 1.311044 2.090312 1.980683 11 1 0 2.518330 0.794684 2.419870 12 6 0 1.619927 -3.268205 -0.183343 13 6 0 0.833902 -4.180154 -0.715195 14 1 0 2.555070 -3.564398 0.261473 15 1 0 1.097863 -5.220515 -0.723364 16 1 0 -0.109424 -3.924888 -1.162550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084879 1.752332 0.000000 4 C 1.551734 2.155407 2.168806 0.000000 5 H 2.168806 2.495282 3.058346 1.084879 0.000000 6 H 2.155407 3.039855 2.495282 1.085596 1.752332 7 C 2.528122 2.740735 2.750524 1.509170 2.139255 8 C 3.534086 3.427246 3.909876 2.505530 2.636877 9 H 2.877226 3.191308 2.671690 2.199514 3.074275 10 H 4.410332 4.235599 4.618840 3.486497 3.707534 11 H 3.816924 3.602922 4.436292 2.764349 2.450029 12 C 1.509170 2.138641 2.139255 2.528122 2.750524 13 C 2.505530 3.230767 2.636877 3.534086 3.909876 14 H 2.199514 2.519576 3.074275 2.877226 2.671690 15 H 3.486497 4.133136 3.707534 4.410332 4.618840 16 H 2.764349 3.556108 2.450029 3.816924 4.436292 6 7 8 9 10 6 H 0.000000 7 C 2.138641 0.000000 8 C 3.230767 1.316189 0.000000 9 H 2.519576 1.077072 2.072548 0.000000 10 H 4.133136 2.091815 1.073356 2.415798 0.000000 11 H 3.556108 2.093020 1.074779 3.042585 1.824576 12 C 2.740735 3.863950 4.826615 4.268175 5.787238 13 C 3.427246 4.826615 5.926805 5.018008 6.842088 14 H 3.191308 4.268175 5.018008 4.881055 6.039787 15 H 4.235599 5.787238 6.842088 6.039787 7.797788 16 H 3.602922 4.908249 6.116776 4.864321 6.933993 11 12 13 14 15 11 H 0.000000 12 C 4.908249 0.000000 13 C 6.116776 1.316189 0.000000 14 H 4.864321 1.077072 2.072548 0.000000 15 H 6.933993 2.091815 1.073356 2.415798 0.000000 16 H 6.481757 2.093020 1.074779 3.042585 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096609 -0.230033 -0.734657 2 1 0 0.906502 0.347478 -1.169484 3 1 0 -0.803019 -0.014230 -1.301279 4 6 0 -0.096609 0.230033 0.734657 5 1 0 0.803019 0.014230 1.301279 6 1 0 -0.906502 -0.347478 1.169484 7 6 0 -0.415473 1.703103 0.812003 8 6 0 0.370551 2.615052 1.343855 9 1 0 -1.350617 1.999296 0.367187 10 1 0 0.106590 3.655413 1.352024 11 1 0 1.313877 2.359786 1.791210 12 6 0 0.415473 -1.703103 -0.812003 13 6 0 -0.370551 -2.615052 -1.343855 14 1 0 1.350617 -1.999296 -0.367187 15 1 0 -0.106590 -3.655413 -1.352024 16 1 0 -1.313877 -2.359786 -1.791210 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.1578597921 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692520656 A.U. after 9 cycles Convg = 0.6841D-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 0.000390662 0.000103257 -0.001032506 2 1 -0.000062259 0.000052415 -0.000015560 3 1 0.000034061 -0.000168209 0.000037016 4 6 -0.000390662 -0.000103257 0.001032506 5 1 -0.000034061 0.000168209 -0.000037016 6 1 0.000062259 -0.000052415 0.000015560 7 6 0.000506456 0.000071186 -0.000816919 8 6 0.000209780 0.000022585 -0.000280072 9 1 -0.000046737 -0.000106908 0.000294522 10 1 -0.000150881 -0.000012370 0.000273611 11 1 -0.000182744 -0.000069640 0.000123864 12 6 -0.000506456 -0.000071186 0.000816919 13 6 -0.000209780 -0.000022585 0.000280072 14 1 0.000046737 0.000106908 -0.000294522 15 1 0.000150881 0.000012370 -0.000273611 16 1 0.000182744 0.000069640 -0.000123864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032506 RMS 0.000327277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552683 RMS 0.000150749 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= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3426D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94978422D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28977 -0.14797 0.10025 Iteration 1 RMS(Cart)= 0.01253538 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008710 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 ClnCor: largest displacement from symmetrization is 4.80D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R9 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R10 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R11 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R12 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R13 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R14 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R15 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A4 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A13 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A14 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A17 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A18 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A19 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A23 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D6 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D7 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D8 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D11 0.96522 -0.00012 0.01548 -0.00034 0.01515 0.98036 D12 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D13 3.03226 -0.00009 0.01540 -0.00068 0.01471 3.04697 D14 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D15 -1.13043 -0.00012 0.01513 -0.00144 0.01369 -1.11674 D16 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D17 1.13043 0.00012 -0.01513 0.00144 -0.01369 1.11674 D18 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D19 -3.03226 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D20 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D21 -0.96522 0.00012 -0.01548 0.00034 -0.01515 -0.98036 D22 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D23 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D24 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D25 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D26 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D27 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D28 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D29 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030516 0.001800 NO RMS Displacement 0.012524 0.001200 NO Predicted change in Energy=-1.468054D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294725 -1.799801 -0.105839 2 1 0 2.099803 -1.224703 -0.552509 3 1 0 0.389531 -1.589669 -0.665425 4 6 0 1.114181 -1.330402 1.363158 5 1 0 2.019376 -1.540534 1.922744 6 1 0 0.309103 -1.905500 1.809829 7 6 0 0.795760 0.143130 1.434229 8 6 0 1.574690 1.054390 1.977735 9 1 0 -0.136943 0.438593 0.984288 10 1 0 1.307507 2.093915 1.990052 11 1 0 2.512304 0.798012 2.436018 12 6 0 1.613147 -3.273334 -0.176909 13 6 0 0.834217 -4.184594 -0.720416 14 1 0 2.545849 -3.568797 0.273031 15 1 0 1.101399 -5.224118 -0.732732 16 1 0 -0.103397 -3.928215 -1.178699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085542 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.169674 2.496617 3.058991 1.084744 0.000000 6 H 2.156944 3.041502 2.496617 1.085542 1.752422 7 C 2.528983 2.742011 2.752483 1.509219 2.137898 8 C 3.544865 3.445598 3.921982 2.505396 2.633325 9 H 2.872013 3.182976 2.666941 2.199591 3.073655 10 H 4.421984 4.255064 4.632821 3.486591 3.704120 11 H 3.833036 3.632193 4.452655 2.763317 2.444427 12 C 1.509219 2.138877 2.137898 2.528983 2.752483 13 C 2.505396 3.223484 2.633325 3.544865 3.921982 14 H 2.199591 2.524926 3.073655 2.872013 2.666941 15 H 3.486591 4.126089 3.704120 4.421984 4.632821 16 H 2.763317 3.543329 2.444427 3.833036 4.452655 6 7 8 9 10 6 H 0.000000 7 C 2.138877 0.000000 8 C 3.223484 1.316254 0.000000 9 H 2.524926 1.076884 2.072638 0.000000 10 H 4.126089 2.091981 1.073382 2.416213 0.000000 11 H 3.543329 2.092600 1.074650 3.042237 1.824770 12 C 2.742011 3.864727 4.834580 4.264926 5.796248 13 C 3.445598 4.834580 5.939299 5.022253 6.854947 14 H 3.182976 4.264926 5.022253 4.874673 6.045490 15 H 4.255064 5.796248 6.854947 6.045490 7.810867 16 H 3.632193 4.920541 6.132325 4.873259 6.949653 11 12 13 14 15 11 H 0.000000 12 C 4.920541 0.000000 13 C 6.132325 1.316254 0.000000 14 H 4.873259 1.076884 2.072638 0.000000 15 H 6.949653 2.091981 1.073382 2.416213 0.000000 16 H 6.499637 2.092600 1.074650 3.042237 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090272 -0.234699 -0.734498 2 1 0 0.895350 0.340399 -1.181169 3 1 0 -0.814923 -0.024568 -1.294084 4 6 0 -0.090272 0.234699 0.734498 5 1 0 0.814923 0.024568 1.294084 6 1 0 -0.895350 -0.340399 1.181169 7 6 0 -0.408693 1.708232 0.805569 8 6 0 0.370237 2.619492 1.349075 9 1 0 -1.341396 2.003695 0.355629 10 1 0 0.103054 3.659016 1.361392 11 1 0 1.307850 2.363113 1.807358 12 6 0 0.408693 -1.708232 -0.805569 13 6 0 -0.370237 -2.619492 -1.349075 14 1 0 1.341396 -2.003695 -0.355629 15 1 0 -0.103054 -3.659016 -1.361392 16 1 0 -1.307850 -2.363113 -1.807358 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364404 1.3627374 1.3452943 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0628392165 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692534467 A.U. after 9 cycles Convg = 0.9642D-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 0.000003934 -0.000239944 -0.000065583 2 1 0.000043832 0.000035338 0.000071659 3 1 -0.000024419 0.000031906 0.000013408 4 6 -0.000003934 0.000239944 0.000065583 5 1 0.000024419 -0.000031906 -0.000013408 6 1 -0.000043832 -0.000035338 -0.000071659 7 6 0.000177838 -0.000049732 0.000085096 8 6 -0.000077304 -0.000076653 -0.000117801 9 1 -0.000037786 -0.000022967 -0.000008961 10 1 -0.000001880 -0.000005519 0.000022731 11 1 -0.000004824 0.000012024 0.000006058 12 6 -0.000177838 0.000049732 -0.000085096 13 6 0.000077304 0.000076653 0.000117801 14 1 0.000037786 0.000022967 0.000008961 15 1 0.000001880 0.000005519 -0.000022731 16 1 0.000004824 -0.000012024 -0.000006058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239944 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151901 RMS 0.000044177 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= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2683D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18202459D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83866 0.11383 0.06681 -0.02055 0.00125 Iteration 1 RMS(Cart)= 0.00325284 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.87D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R9 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R12 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R13 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R14 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R15 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A13 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A14 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A17 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A18 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A23 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D6 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D7 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D8 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D11 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D12 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D13 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D14 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D15 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D16 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D17 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D18 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D19 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D20 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D21 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D22 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D23 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D24 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D25 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D26 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D27 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D28 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D29 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008263 0.001800 NO RMS Displacement 0.003253 0.001200 NO Predicted change in Energy=-8.076897D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296388 -1.798882 -0.105952 2 1 0 2.103104 -1.223409 -0.549211 3 1 0 0.392703 -1.587207 -0.667442 4 6 0 1.112518 -1.331322 1.363271 5 1 0 2.016203 -1.542997 1.924762 6 1 0 0.305802 -1.906795 1.806531 7 6 0 0.794601 0.141965 1.435171 8 6 0 1.575105 1.053412 1.975801 9 1 0 -0.139402 0.437208 0.987696 10 1 0 1.307885 2.092918 1.988674 11 1 0 2.513971 0.797289 2.431646 12 6 0 1.614305 -3.272168 -0.177852 13 6 0 0.833802 -4.183615 -0.718481 14 1 0 2.548308 -3.567412 0.269624 15 1 0 1.101022 -5.223121 -0.731355 16 1 0 -0.105065 -3.927493 -1.174326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138014 8 C 3.542168 3.440694 3.918887 2.505221 2.634105 9 H 2.873614 3.185681 2.668497 2.199104 3.073424 10 H 4.419694 4.251030 4.629885 3.486361 3.704818 11 H 3.829101 3.624574 4.448589 2.763418 2.445740 12 C 1.508912 2.138749 2.138014 2.528584 2.751825 13 C 2.505221 3.225307 2.634105 3.542168 3.918887 14 H 2.199104 2.522508 3.073424 2.873614 2.668497 15 H 3.486361 4.127353 3.704818 4.419694 4.629885 16 H 2.763418 3.546667 2.445740 3.829101 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072580 0.000000 10 H 4.127353 2.091899 1.073380 2.416189 0.000000 11 H 3.546667 2.092521 1.074646 3.042209 1.824698 12 C 2.741204 3.863944 4.832225 4.265380 5.794125 13 C 3.440694 4.832225 5.935919 5.020973 6.851884 14 H 3.185681 4.265380 5.020973 4.876104 6.044263 15 H 4.251030 5.794125 6.851884 6.044263 7.808059 16 H 3.624574 4.917251 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917251 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072580 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091935 -0.233780 -0.734611 2 1 0 0.898651 0.341693 -1.177871 3 1 0 -0.811750 -0.022105 -1.296102 4 6 0 -0.091935 0.233780 0.734611 5 1 0 0.811750 0.022105 1.296102 6 1 0 -0.898651 -0.341693 1.177871 7 6 0 -0.409852 1.707067 0.806512 8 6 0 0.370651 2.618513 1.347141 9 1 0 -1.343855 2.002310 0.359036 10 1 0 0.103432 3.658020 1.360014 11 1 0 1.309518 2.362391 1.802986 12 6 0 0.409852 -1.707067 -0.806512 13 6 0 -0.370651 -2.618513 -1.347141 14 1 0 1.343855 -2.002310 -0.359036 15 1 0 -0.103432 -3.658020 -1.360014 16 1 0 -1.309518 -2.362391 -1.802986 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053273 1.3639169 1.3466843 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 213.0977085510 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) 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) = -231.692535279 A.U. after 9 cycles Convg = 0.3298D-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 0.000020844 -0.000042806 -0.000064828 2 1 -0.000002212 0.000003014 0.000000104 3 1 0.000002100 0.000014753 0.000013164 4 6 -0.000020844 0.000042806 0.000064828 5 1 -0.000002100 -0.000014753 -0.000013164 6 1 0.000002212 -0.000003014 -0.000000104 7 6 0.000001558 -0.000023862 -0.000014139 8 6 -0.000001724 0.000023503 0.000013105 9 1 -0.000009728 0.000002011 0.000002713 10 1 0.000005181 -0.000001242 -0.000005358 11 1 0.000004787 0.000000616 0.000004417 12 6 -0.000001558 0.000023862 0.000014139 13 6 0.000001724 -0.000023503 -0.000013105 14 1 0.000009728 -0.000002011 -0.000002713 15 1 -0.000005181 0.000001242 0.000005358 16 1 -0.000004787 -0.000000616 -0.000004417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064828 RMS 0.000018912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059777 RMS 0.000010275 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= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12756 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52205188D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99731 0.00086 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017123 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 2.00D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R9 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R10 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R11 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R12 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R13 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R14 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R15 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A13 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A14 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A17 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A18 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A23 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D6 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D7 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D8 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D11 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D12 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D13 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D14 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D15 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D16 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D17 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D18 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D19 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D20 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D21 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D22 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D23 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D24 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D25 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D26 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D27 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D28 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D29 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000511 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -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) 1.0769 -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) 1.0769 -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) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,12) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9726 -DE/DX = 0.0 ! ! A13 A(4,7,8) 124.8058 -DE/DX = 0.0 ! ! A14 A(4,7,9) 115.5065 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6797 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8675 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8227 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3095 -DE/DX = 0.0 ! ! A19 A(1,12,13) 124.8058 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8227 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8228 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8228 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.2398 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 58.2398 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -58.9374 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -125.2258 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 55.8156 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -6.7722 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 174.2691 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 114.6688 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -64.2899 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -114.6688 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 64.2899 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 6.7722 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) -174.2691 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 125.2258 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -55.8156 -DE/DX = 0.0 ! ! D22 D(4,7,8,10) 179.1081 -DE/DX = 0.0 ! ! D23 D(4,7,8,11) -1.0921 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.1899 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.9897 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.1081 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 1.0921 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1899 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9897 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296388 -1.798882 -0.105952 2 1 0 2.103104 -1.223409 -0.549211 3 1 0 0.392703 -1.587207 -0.667442 4 6 0 1.112518 -1.331322 1.363271 5 1 0 2.016203 -1.542997 1.924762 6 1 0 0.305802 -1.906795 1.806531 7 6 0 0.794601 0.141965 1.435171 8 6 0 1.575105 1.053412 1.975801 9 1 0 -0.139402 0.437208 0.987696 10 1 0 1.307885 2.092918 1.988674 11 1 0 2.513971 0.797289 2.431646 12 6 0 1.614305 -3.272168 -0.177852 13 6 0 0.833802 -4.183615 -0.718481 14 1 0 2.548308 -3.567412 0.269624 15 1 0 1.101022 -5.223121 -0.731355 16 1 0 -0.105065 -3.927493 -1.174326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138014 8 C 3.542168 3.440694 3.918887 2.505221 2.634105 9 H 2.873614 3.185681 2.668497 2.199104 3.073424 10 H 4.419694 4.251030 4.629885 3.486361 3.704818 11 H 3.829101 3.624574 4.448589 2.763418 2.445740 12 C 1.508912 2.138749 2.138014 2.528584 2.751825 13 C 2.505221 3.225307 2.634105 3.542168 3.918887 14 H 2.199104 2.522508 3.073424 2.873614 2.668497 15 H 3.486361 4.127353 3.704818 4.419694 4.629885 16 H 2.763418 3.546667 2.445740 3.829101 4.448589 6 7 8 9 10 6 H 0.000000 7 C 2.138749 0.000000 8 C 3.225307 1.316131 0.000000 9 H 2.522508 1.076924 2.072580 0.000000 10 H 4.127353 2.091899 1.073380 2.416189 0.000000 11 H 3.546667 2.092521 1.074646 3.042209 1.824698 12 C 2.741204 3.863944 4.832225 4.265380 5.794125 13 C 3.440694 4.832225 5.935919 5.020973 6.851884 14 H 3.185681 4.265380 5.020973 4.876104 6.044263 15 H 4.251030 5.794125 6.851884 6.044263 7.808059 16 H 3.624574 4.917251 6.128269 4.870948 6.945959 11 12 13 14 15 11 H 0.000000 12 C 4.917251 0.000000 13 C 6.128269 1.316131 0.000000 14 H 4.870948 1.076924 2.072580 0.000000 15 H 6.945959 2.091899 1.073380 2.416189 0.000000 16 H 6.495071 2.092521 1.074646 3.042209 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091935 -0.233780 -0.734611 2 1 0 0.898651 0.341693 -1.177871 3 1 0 -0.811750 -0.022105 -1.296102 4 6 0 -0.091935 0.233780 0.734611 5 1 0 0.811750 0.022105 1.296102 6 1 0 -0.898651 -0.341693 1.177871 7 6 0 -0.409852 1.707067 0.806512 8 6 0 0.370651 2.618513 1.347141 9 1 0 -1.343855 2.002310 0.359036 10 1 0 0.103432 3.658020 1.360014 11 1 0 1.309518 2.362391 1.802986 12 6 0 0.409852 -1.707067 -0.806512 13 6 0 -0.370651 -2.618513 -1.347141 14 1 0 1.343855 -2.002310 -0.359036 15 1 0 -0.103432 -3.658020 -1.360014 16 1 0 -1.309518 -2.362391 -1.802986 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053273 1.3639169 1.3466843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.043498 -0.049134 2 H 0.382656 0.500985 -0.022574 -0.049134 -0.001045 0.003368 3 H 0.391661 -0.022574 0.499274 -0.043498 0.002813 -0.001045 4 C 0.234554 -0.049134 -0.043498 5.462989 0.391661 0.382656 5 H -0.043498 -0.001045 0.002813 0.391661 0.499274 -0.022574 6 H -0.049134 0.003368 -0.001045 0.382656 -0.022574 0.500985 7 C -0.082180 0.000959 -0.000107 0.273842 -0.049643 -0.045509 8 C 0.000763 0.000918 0.000182 -0.080102 0.001785 0.000950 9 H -0.000137 0.000209 0.001403 -0.040147 0.002211 -0.000553 10 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 11 H 0.000056 0.000062 0.000003 -0.001951 0.002263 0.000058 12 C 0.273842 -0.045509 -0.049643 -0.082180 -0.000107 0.000959 13 C -0.080102 0.000950 0.001785 0.000763 0.000182 0.000918 14 H -0.040147 -0.000553 0.002211 -0.000137 0.001403 0.000209 15 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 16 H -0.001951 0.000058 0.002263 0.000056 0.000003 0.000062 7 8 9 10 11 12 1 C -0.082180 0.000763 -0.000137 -0.000070 0.000056 0.273842 2 H 0.000959 0.000918 0.000209 -0.000010 0.000062 -0.045509 3 H -0.000107 0.000182 0.001403 0.000000 0.000003 -0.049643 4 C 0.273842 -0.080102 -0.040147 0.002628 -0.001951 -0.082180 5 H -0.049643 0.001785 0.002211 0.000055 0.002263 -0.000107 6 H -0.045509 0.000950 -0.000553 -0.000059 0.000058 0.000959 7 C 5.268853 0.544571 0.398238 -0.051141 -0.054808 0.004460 8 C 0.544571 5.195556 -0.040980 0.396010 0.399805 -0.000055 9 H 0.398238 -0.040980 0.459301 -0.002115 0.002310 -0.000032 10 H -0.051141 0.396010 -0.002115 0.466151 -0.021668 0.000001 11 H -0.054808 0.399805 0.002310 -0.021668 0.469531 -0.000001 12 C 0.004460 -0.000055 -0.000032 0.000001 -0.000001 5.268853 13 C -0.000055 0.000000 0.000002 0.000000 0.000000 0.544571 14 H -0.000032 0.000002 0.000000 0.000000 0.000000 0.398238 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051141 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054808 13 14 15 16 1 C -0.080102 -0.040147 0.002628 -0.001951 2 H 0.000950 -0.000553 -0.000059 0.000058 3 H 0.001785 0.002211 0.000055 0.002263 4 C 0.000763 -0.000137 -0.000070 0.000056 5 H 0.000182 0.001403 0.000000 0.000003 6 H 0.000918 0.000209 -0.000010 0.000062 7 C -0.000055 -0.000032 0.000001 -0.000001 8 C 0.000000 0.000002 0.000000 0.000000 9 H 0.000002 0.000000 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 0.544571 0.398238 -0.051141 -0.054808 13 C 5.195556 -0.040980 0.396010 0.399805 14 H -0.040980 0.459301 -0.002115 0.002310 15 H 0.396010 -0.002115 0.466151 -0.021668 16 H 0.399805 0.002310 -0.021668 0.469531 Mulliken atomic charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.215216 6 H 0.228721 7 C -0.207448 8 C -0.419405 9 H 0.220290 10 H 0.210218 11 H 0.204339 12 C -0.207448 13 C -0.419405 14 H 0.220290 15 H 0.210218 16 H 0.204339 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C 0.012842 8 C -0.004848 12 C 0.012842 13 C -0.004848 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3611 YY= -38.1493 ZZ= -41.6766 XY= -0.4008 XZ= 2.4447 YZ= -0.0630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7012 YY= 0.9130 ZZ= -2.6142 XY= -0.4008 XZ= 2.4447 YZ= -0.0630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.7521 YYYY= -797.9349 ZZZZ= -328.9574 XXXY= -13.9570 XXXZ= -6.8461 YYYX= -19.8751 YYYZ= -178.0533 ZZZX= -1.1491 ZZZY= -221.9245 XXYY= -157.8810 XXZZ= -63.3510 YYZZ= -201.5097 XXYZ= -65.9048 YYXZ= 7.0520 ZZXY= 7.8948 N-N= 2.130977085510D+02 E-N=-9.643706289866D+02 KE= 2.312831655233D+02 Symmetry AG KE= 1.171603307369D+02 Symmetry AU KE= 1.141228347864D+02 1|1|UNPC-CHWS-LAP60|FOpt|RHF|3-21G|C6H10|JT2010|30-Oct-2012|0||# opt h f/3-21g geom=connectivity||react_anti2||0,1|C,1.2963884404,-1.79888187 5,-0.1059516768|H,2.1031041721,-1.2234088161,-0.5492111019|H,0.3927033 539,-1.5872070171,-0.6674422866|C,1.1125181549,-1.331321705,1.36327112 89|H,2.0162032414,-1.5429965629,1.9247617388|H,0.3058024231,-1.9067947 639,1.8065305541|C,0.7946011959,0.1419648243,1.4351713287|C,1.57510475 49,1.0534115904,1.9758005882|H,-0.1394016414,0.4372082557,0.9876958978 |H,1.3078848574,2.0929178767,1.9886741985|H,2.5139714347,0.7972891911, 2.4316456091|C,1.6143053993,-3.2721684043,-0.1778518766|C,0.8338018403 ,-4.1836151704,-0.718481136|H,2.5483082366,-3.5674118357,0.2696235544| H,1.1010217378,-5.2231214567,-0.7313547463|H,-0.1050648394,-3.92749277 11,-1.1743261569||Version=EM64W-G09RevC.01|State=1-AG|HF=-231.6925353| RMSD=3.298e-009|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=1.2648094,0 .6788191,-1.9436285,-0.2979781,1.817596,-0.0468316|PG=CI [X(C6H10)]||@ POCKETA-POCKETA BARON VON RICHTOFEN SLAUGHTERED THE ALLIES WITH HARDLY A CARE. KILLED EIGHTY-ONE WITH HIS BLOOD-COLORED TRIPLANE, THEN UN-AEROBATICALLY PLUNGED FROM THE AIR. -- TONY HOFFMAN Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 21:27:37 2012.