Entering Link 1 = C:\G09W\l1.exe PID= 1736. 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 04-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Physical start\hex15diene _optim.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; -------------------------- Hex-1,5-diene optimisation -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.42323 -1.56407 0.07071 H -2.90889 -0.97224 0.79878 H -4.4687 -1.57988 0.29796 C -3.21109 -0.95575 -1.32805 H -3.72543 -1.54759 -2.05612 H -2.16562 -0.93994 -1.5553 C -3.76338 0.48161 -1.35188 H -4.58786 0.74842 -0.72423 C -2.87094 -3.00143 0.09454 H -2.04646 -3.26824 -0.53312 C -3.42916 -3.92839 0.91045 H -4.25364 -3.66158 1.5381 H -3.04542 -4.92707 0.927 C -3.20516 1.40856 -2.16779 H -2.38068 1.14175 -2.79544 H -3.5889 2.40725 -2.18434 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(1,9) 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) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 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(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 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(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) -150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) 30.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0001 estimate D2E/DX2 ! ! D23 D(4,7,14,16) 179.9998 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -179.9999 estimate D2E/DX2 ! ! D25 D(8,7,14,16) -0.0002 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0001 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9999 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.423229 -1.564070 0.070712 2 1 0 -2.908888 -0.972237 0.798783 3 1 0 -4.468699 -1.579881 0.297959 4 6 0 -3.211091 -0.955752 -1.328054 5 1 0 -3.725432 -1.547586 -2.056125 6 1 0 -2.165620 -0.939942 -1.555301 7 6 0 -3.763384 0.481608 -1.351877 8 1 0 -4.587864 0.748416 -0.724226 9 6 0 -2.870936 -3.001431 0.094535 10 1 0 -2.046456 -3.268238 -0.533116 11 6 0 -3.429157 -3.928385 0.910447 12 1 0 -4.253637 -3.661578 1.538099 13 1 0 -3.045422 -4.927071 0.926998 14 6 0 -3.205162 1.408563 -2.167789 15 1 0 -2.380683 1.141755 -2.795441 16 1 0 -3.588900 2.407248 -2.184343 --------------------------------------------------------------------- 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 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.845902 2.545589 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 2.790944 3.067328 2.708485 2.845902 11 C 2.509019 3.003658 2.640315 3.727598 3.815302 12 H 2.691159 3.096367 2.432624 4.077159 4.203143 13 H 3.490808 3.959267 3.691218 4.569910 4.558767 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.077159 4.203143 4.619116 2.691159 3.096367 16 H 4.569911 4.558769 4.778395 3.490808 3.959266 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.067328 1.070000 0.000000 9 C 2.732978 3.875582 4.204707 0.000000 10 H 2.545589 4.204707 4.756972 1.070000 0.000000 11 C 4.075197 4.967682 5.087949 1.355200 2.105120 12 H 4.619116 5.075264 4.967682 2.105120 3.052261 13 H 4.778395 5.912914 6.108749 2.105120 2.425200 14 C 2.640315 1.355200 2.105120 4.967682 5.087949 15 H 2.432624 2.105120 3.052261 5.075264 4.967682 16 H 3.691219 2.105120 2.425200 5.912915 6.108750 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 6.165121 6.367042 7.052906 0.000000 15 H 6.367042 6.734948 7.150461 1.070000 0.000000 16 H 7.052906 7.150461 7.985490 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604112 0.413094 0.239379 2 1 0 -0.453884 0.707971 1.256915 3 1 0 -0.705598 1.284486 -0.373219 4 6 0 0.604112 -0.413094 -0.239378 5 1 0 0.453884 -0.707971 -1.256914 6 1 0 0.705598 -1.284486 0.373219 7 6 0 1.882488 0.439273 -0.135328 8 1 0 1.827576 1.501943 -0.247648 9 6 0 -1.882488 -0.439272 0.135328 10 1 0 -1.827576 -1.501943 0.247649 11 6 0 -3.077006 0.156562 -0.098496 12 1 0 -3.131918 1.219232 -0.210816 13 1 0 -3.965228 -0.435667 -0.170793 14 6 0 3.077006 -0.156562 0.098497 15 1 0 3.131918 -1.219232 0.210816 16 1 0 3.965229 0.435667 0.170789 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753049 1.3077883 1.2564106 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458800884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.680294539 A.U. after 11 cycles Convg = 0.5231D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -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 -0.046820 -0.044334 2 H 0.382889 0.492632 -0.022753 -0.046820 0.003303 -0.001510 3 H 0.392744 -0.022753 0.490198 -0.044334 -0.001510 0.003005 4 C 0.235494 -0.046820 -0.044334 5.451121 0.382889 0.392744 5 H -0.046820 0.003303 -0.001510 0.382889 0.492632 -0.022753 6 H -0.044334 -0.001510 0.003005 0.392744 -0.022753 0.490198 7 C -0.079870 0.000297 -0.001007 0.277539 -0.045504 -0.045351 8 H -0.002282 0.000477 0.001669 -0.032422 0.001060 0.001724 9 C 0.277539 -0.045504 -0.045351 -0.079870 0.000297 -0.001007 10 H -0.032422 0.001060 0.001724 -0.002282 0.000477 0.001669 11 C -0.085311 -0.001327 -0.000133 0.002974 0.000133 0.000064 12 H -0.001583 0.000271 0.001584 0.000020 0.000007 0.000001 13 H 0.002666 -0.000059 0.000062 -0.000074 -0.000003 0.000001 14 C 0.002974 0.000133 0.000064 -0.085311 -0.001327 -0.000133 15 H 0.000020 0.000007 0.000001 -0.001583 0.000271 0.001584 16 H -0.000074 -0.000003 0.000001 0.002666 -0.000059 0.000062 7 8 9 10 11 12 1 C -0.079870 -0.002282 0.277539 -0.032422 -0.085311 -0.001583 2 H 0.000297 0.000477 -0.045504 0.001060 -0.001327 0.000271 3 H -0.001007 0.001669 -0.045351 0.001724 -0.000133 0.001584 4 C 0.277539 -0.032422 -0.079870 -0.002282 0.002974 0.000020 5 H -0.045504 0.001060 0.000297 0.000477 0.000133 0.000007 6 H -0.045351 0.001724 -0.001007 0.001669 0.000064 0.000001 7 C 5.278820 0.398196 0.004563 0.000020 -0.000074 0.000000 8 H 0.398196 0.446657 0.000020 0.000001 0.000000 0.000000 9 C 0.004563 0.000020 5.278820 0.398196 0.540405 -0.054113 10 H 0.000020 0.000001 0.398196 0.446657 -0.038773 0.001977 11 C -0.000074 0.000000 0.540405 -0.038773 5.213514 0.400332 12 H 0.000000 0.000000 -0.054113 0.001977 0.400332 0.463262 13 H 0.000000 0.000000 -0.051049 -0.001300 0.393662 -0.018968 14 C 0.540405 -0.038773 -0.000074 0.000000 0.000000 0.000000 15 H -0.054113 0.001977 0.000000 0.000000 0.000000 0.000000 16 H -0.051049 -0.001300 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002666 0.002974 0.000020 -0.000074 2 H -0.000059 0.000133 0.000007 -0.000003 3 H 0.000062 0.000064 0.000001 0.000001 4 C -0.000074 -0.085311 -0.001583 0.002666 5 H -0.000003 -0.001327 0.000271 -0.000059 6 H 0.000001 -0.000133 0.001584 0.000062 7 C 0.000000 0.540405 -0.054113 -0.051049 8 H 0.000000 -0.038773 0.001977 -0.001300 9 C -0.051049 -0.000074 0.000000 0.000000 10 H -0.001300 0.000000 0.000000 0.000000 11 C 0.393662 0.000000 0.000000 0.000000 12 H -0.018968 0.000000 0.000000 0.000000 13 H 0.465117 0.000000 0.000000 0.000000 14 C 0.000000 5.213514 0.400332 0.393662 15 H 0.000000 0.400332 0.463262 -0.018968 16 H 0.000000 0.393662 -0.018968 0.465117 Mulliken atomic charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.236906 6 H 0.224036 7 C -0.222873 8 H 0.222995 9 C -0.222873 10 H 0.222995 11 C -0.425466 12 H 0.207209 13 H 0.209944 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.008191 7 C 0.000122 9 C 0.000122 11 C -0.008312 14 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= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3570 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9089 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= 1.0083 ZZXY= -1.4117 N-N= 2.109458800884D+02 E-N=-9.599511006021D+02 KE= 2.311246842361D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020352531 -0.023974618 -0.020029738 2 1 0.004400966 0.007096292 0.007186249 3 1 -0.008393884 -0.000381135 0.004381485 4 6 -0.020352473 0.023974636 0.020029809 5 1 -0.004400970 -0.007096271 -0.007186250 6 1 0.008393888 0.000381132 -0.004381487 7 6 0.037835674 0.021832043 -0.042869405 8 1 -0.003004142 -0.003243753 0.002310827 9 6 -0.037835640 -0.021832037 0.042869445 10 1 0.003004096 0.003243735 -0.002310879 11 6 0.027265901 0.030814349 -0.035693360 12 1 -0.002105526 -0.004073595 0.002560788 13 1 -0.002677190 -0.003263395 0.004031388 14 6 -0.027266065 -0.030814423 0.035693164 15 1 0.002105526 0.004073597 -0.002560784 16 1 0.002677308 0.003263443 -0.004031252 ------------------------------------------------------------------- Cartesian Forces: Max 0.042869445 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042840190 RMS 0.009138564 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=-1.52786275D-02 EMin= 2.36824081D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012023 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00011743 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 0.01093 0.00000 0.02820 0.02820 2.05021 R6 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R9 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R10 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R11 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R12 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R13 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 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 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A8 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 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 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A12 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A13 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A14 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A15 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A16 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A17 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A18 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A19 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A20 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A21 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D3 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D4 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D7 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D8 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D11 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D12 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D13 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D14 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D15 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D16 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D17 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D18 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54207 D19 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D20 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D21 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D22 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D23 3.14159 -0.00041 0.00000 -0.01074 -0.01077 3.13082 D24 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D25 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00542 D26 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D27 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.119786 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.406284 -1.576174 0.074564 2 1 0 -2.868090 -0.973612 0.798667 3 1 0 -4.456051 -1.572789 0.338632 4 6 0 -3.228036 -0.943649 -1.331907 5 1 0 -3.766230 -1.546211 -2.056009 6 1 0 -2.178269 -0.947034 -1.595975 7 6 0 -3.734969 0.492561 -1.397857 8 1 0 -4.576122 0.737548 -0.776794 9 6 0 -2.899351 -3.012384 0.140514 10 1 0 -2.058199 -3.257371 -0.480549 11 6 0 -3.426711 -3.940587 0.907177 12 1 0 -4.272000 -3.724966 1.531728 13 1 0 -3.030732 -4.937538 0.929002 14 6 0 -3.207609 1.420764 -2.164520 15 1 0 -2.362320 1.205143 -2.789070 16 1 0 -3.603587 2.417715 -2.186345 --------------------------------------------------------------------- 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 2.160972 3.046917 2.492161 1.084924 0.000000 6 H 2.166689 2.492161 3.053288 1.082476 1.758484 7 C 2.560414 2.779542 2.793031 1.524476 2.142600 8 H 2.728853 2.885743 2.568316 2.225288 2.740050 9 C 1.524476 2.142600 2.129553 2.560414 2.779542 10 H 2.225288 2.740050 3.042790 2.728853 2.885743 11 C 2.506813 3.021056 2.643720 3.746279 3.824759 12 H 2.736804 3.174632 2.467634 4.126256 4.227840 13 H 3.488534 3.969402 3.701568 4.593668 4.577373 14 C 3.746279 3.824759 4.097040 2.506813 3.021056 15 H 4.126256 4.227840 4.677941 2.736803 3.174632 16 H 4.593668 4.577373 4.798575 3.488534 3.969402 6 7 8 9 10 6 H 0.000000 7 C 2.129553 0.000000 8 H 3.042790 1.073907 0.000000 9 C 2.793031 3.917841 4.208919 0.000000 10 H 2.568316 4.208919 4.731497 1.073907 0.000000 11 C 4.097040 5.006097 5.103122 1.314322 2.065283 12 H 4.677941 5.163177 5.033467 2.080243 3.028006 13 H 4.798575 5.949470 6.124097 2.084512 2.399087 14 C 2.643720 1.314322 2.065283 5.006097 5.103121 15 H 2.467634 2.080243 3.028006 5.163177 5.033466 16 H 3.701568 2.084512 2.399087 5.949470 6.124097 11 12 13 14 15 11 C 0.000000 12 H 1.072879 0.000000 13 H 1.072933 1.836941 0.000000 14 C 6.182833 6.424462 7.073130 0.000000 15 H 6.424462 6.828041 7.211335 1.072879 0.000000 16 H 7.073130 7.211336 8.008326 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.618239 0.396741 0.250762 2 1 0 -0.458293 0.672841 1.287703 3 1 0 -0.723619 1.302451 -0.332624 4 6 0 0.618239 -0.396741 -0.250762 5 1 0 0.458293 -0.672841 -1.287703 6 1 0 0.723619 -1.302451 0.332624 7 6 0 1.912591 0.400635 -0.137312 8 1 0 1.838847 1.463815 -0.269546 9 6 0 -1.912591 -0.400635 0.137312 10 1 0 -1.838846 -1.463815 0.269546 11 6 0 -3.086559 0.139233 -0.103073 12 1 0 -3.187526 1.197661 -0.246617 13 1 0 -3.974190 -0.460310 -0.165084 14 6 0 3.086559 -0.139233 0.103073 15 1 0 3.187526 -1.197661 0.246618 16 1 0 3.974190 0.460309 0.165084 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162841 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487308918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles Convg = 0.3017D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003692915 -0.004134344 -0.004484139 2 1 -0.000085476 0.001084759 0.000451089 3 1 -0.001097974 0.002472189 0.001790986 4 6 -0.003692930 0.004134340 0.004484111 5 1 0.000085481 -0.001084781 -0.000451086 6 1 0.001097969 -0.002472185 -0.001790982 7 6 0.002043930 -0.005962674 0.001607366 8 1 -0.002441052 -0.001510877 0.000749473 9 6 -0.002043900 0.005962693 -0.001607331 10 1 0.002441034 0.001510870 -0.000749496 11 6 0.000237069 0.000107080 -0.001686622 12 1 -0.001157553 -0.002624401 0.001622268 13 1 -0.001281687 -0.000485142 0.001697203 14 6 -0.000237029 -0.000107055 0.001686676 15 1 0.001157528 0.002624391 -0.001622297 16 1 0.001281675 0.000485137 -0.001697220 ------------------------------------------------------------------- Cartesian Forces: Max 0.005962693 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004843771 RMS 0.001850573 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. DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761842 trying DSYEV. 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=-2.53125110D-03 EMin= 2.34633987D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693783 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 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 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R6 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R9 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R10 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R11 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R12 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R13 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 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 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A8 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 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 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A12 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A13 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A14 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A15 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A16 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A17 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A18 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A19 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A20 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A21 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D3 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D4 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D7 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D8 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D11 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D12 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D13 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D14 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D15 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D16 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D17 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D18 1.54207 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D19 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D20 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D21 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D22 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D23 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D24 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D25 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.193055 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725015D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.363043 -1.546390 0.087344 2 1 0 -2.765930 -0.925035 0.750513 3 1 0 -4.392470 -1.496519 0.428698 4 6 0 -3.271277 -0.973433 -1.344686 5 1 0 -3.868390 -1.594788 -2.007855 6 1 0 -2.241849 -1.023304 -1.686040 7 6 0 -3.760211 0.457490 -1.419662 8 1 0 -4.653115 0.673765 -0.857349 9 6 0 -2.874109 -2.977313 0.162319 10 1 0 -1.981205 -3.193588 -0.399994 11 6 0 -3.445540 -3.928864 0.867423 12 1 0 -4.340710 -3.755233 1.436867 13 1 0 -3.041962 -4.922494 0.906896 14 6 0 -3.188780 1.409041 -2.124765 15 1 0 -2.293610 1.235409 -2.694210 16 1 0 -3.592358 2.402671 -2.164239 --------------------------------------------------------------------- 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 2.155824 3.045091 2.494214 1.087391 0.000000 6 H 2.162310 2.494214 3.053067 1.085693 1.753794 7 C 2.538571 2.758555 2.763030 1.514008 2.137644 8 H 2.736022 2.950059 2.536136 2.204595 2.661915 9 C 1.514008 2.137644 2.137552 2.538571 2.758555 10 H 2.204595 2.661916 3.062838 2.736022 2.950059 11 C 2.508289 3.081968 2.646783 3.695723 3.727457 12 H 2.766953 3.310745 2.474040 4.076657 4.093497 13 H 3.488960 4.010029 3.713469 4.551625 4.500265 14 C 3.695723 3.727457 4.051089 2.508289 3.081968 15 H 4.076657 4.093497 4.649860 2.766953 3.310745 16 H 4.551625 4.500265 4.750493 3.488960 4.010029 6 7 8 9 10 6 H 0.000000 7 C 2.137552 0.000000 8 H 3.062838 1.077149 0.000000 9 C 2.763030 3.884033 4.187477 0.000000 10 H 2.536135 4.187476 4.722785 1.077149 0.000000 11 C 4.051089 4.956801 5.061351 1.314973 2.071534 12 H 4.649859 5.122867 4.997704 2.092976 3.042493 13 H 4.750492 5.905335 6.084940 2.089569 2.412941 14 C 2.646783 1.314973 2.071534 4.956801 5.061351 15 H 2.474040 2.092976 3.042493 5.122867 4.997704 16 H 3.713469 2.089569 2.412941 5.905335 6.084940 11 12 13 14 15 11 C 0.000000 12 H 1.075055 0.000000 13 H 1.073188 1.824860 0.000000 14 C 6.124733 6.378236 7.021458 0.000000 15 H 6.378236 6.794330 7.172710 1.075055 0.000000 16 H 7.021458 7.172710 7.961963 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.598169 0.369612 0.320051 2 1 0 -0.391499 0.517551 1.377322 3 1 0 -0.699684 1.349983 -0.135250 4 6 0 0.598169 -0.369612 -0.320051 5 1 0 0.391499 -0.517551 -1.377322 6 1 0 0.699684 -1.349983 0.135250 7 6 0 1.893882 0.397624 -0.162899 8 1 0 1.827063 1.460702 -0.323060 9 6 0 -1.893882 -0.397624 0.162899 10 1 0 -1.827063 -1.460702 0.323060 11 6 0 -3.056347 0.145196 -0.125499 12 1 0 -3.163817 1.200779 -0.298532 13 1 0 -3.951279 -0.442459 -0.199600 14 6 0 3.056347 -0.145196 0.125498 15 1 0 3.163817 -1.200779 0.298532 16 1 0 3.951279 0.442459 0.199599 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869103 1.3081806 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260055164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690495143 A.U. after 12 cycles Convg = 0.2311D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396417 -0.001124003 0.000743071 2 1 0.000118852 -0.000144667 -0.000690372 3 1 0.000733745 0.000326071 0.000838664 4 6 0.000396430 0.001124005 -0.000743059 5 1 -0.000118855 0.000144676 0.000690372 6 1 -0.000733743 -0.000326071 -0.000838663 7 6 -0.000791682 -0.002612676 0.000189396 8 1 -0.000467551 -0.000199160 -0.000902703 9 6 0.000791654 0.002612664 -0.000189432 10 1 0.000467567 0.000199166 0.000902727 11 6 -0.001265335 -0.001301383 -0.000056554 12 1 0.000327235 -0.000008752 -0.000056389 13 1 -0.000238375 -0.000258621 -0.000235214 14 6 0.001265305 0.001301366 0.000056512 15 1 -0.000327216 0.000008760 0.000056413 16 1 0.000238386 0.000258625 0.000235231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612676 RMS 0.000816023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001459756 RMS 0.000504084 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=-1.38466798D-03 EMin= 1.23155010D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845469 RMS(Int)= 0.03608777 Iteration 2 RMS(Cart)= 0.04752572 RMS(Int)= 0.00079848 Iteration 3 RMS(Cart)= 0.00110401 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 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 0.01193 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R6 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R9 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R10 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R11 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R12 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R13 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 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 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A8 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 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 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A12 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A13 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A14 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A15 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A16 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A17 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A18 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A19 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A20 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A21 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D3 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D4 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D7 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D8 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D11 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D12 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D13 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D14 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D15 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D16 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D17 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D18 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D19 -1.74661 -0.00084 -0.13204 -0.16496 -0.29702 -2.04362 D20 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D21 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D22 -0.02779 0.00026 -0.01233 0.02983 0.01750 -0.01029 D23 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D24 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D25 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.366762 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280891 -1.494633 0.106470 2 1 0 -2.597576 -0.843289 0.647227 3 1 0 -4.257531 -1.386807 0.570299 4 6 0 -3.353429 -1.025190 -1.363813 5 1 0 -4.036744 -1.676534 -1.904570 6 1 0 -2.376789 -1.133016 -1.827642 7 6 0 -3.827031 0.399755 -1.474589 8 1 0 -4.788094 0.595592 -1.026225 9 6 0 -2.807289 -2.919578 0.217246 10 1 0 -1.846226 -3.115415 -0.231117 11 6 0 -3.468320 -3.899863 0.796040 12 1 0 -4.436047 -3.756701 1.242786 13 1 0 -3.078094 -4.898891 0.845827 14 6 0 -3.166000 1.380040 -2.053383 15 1 0 -2.198273 1.236878 -2.500128 16 1 0 -3.556225 2.379068 -2.103168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086550 1.748365 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.156080 3.045845 2.501533 1.087928 0.000000 6 H 2.165400 2.501533 3.058059 1.086550 1.748365 7 C 2.527196 2.749331 2.749309 1.505669 2.130690 8 H 2.814906 3.109532 2.600056 2.190699 2.549230 9 C 1.505669 2.130690 2.139447 2.527196 2.749331 10 H 2.190699 2.549230 3.073230 2.814906 3.109532 11 C 2.509137 3.181664 2.643721 3.597486 3.543951 12 H 2.782544 3.496089 2.469920 3.927794 3.793729 13 H 3.489520 4.088796 3.715067 4.468095 4.343648 14 C 3.597486 3.543951 3.966181 2.509137 3.181664 15 H 3.927794 3.793729 4.533408 2.782544 3.496089 16 H 4.468095 4.343647 4.671304 3.489520 4.088796 6 7 8 9 10 6 H 0.000000 7 C 2.139447 0.000000 8 H 3.073230 1.078436 0.000000 9 C 2.749309 3.862660 4.222111 0.000000 10 H 2.600056 4.222111 4.801911 1.078436 0.000000 11 C 3.966181 4.875565 5.027083 1.316405 2.074029 12 H 4.533409 5.003114 4.920854 2.098894 3.048083 13 H 4.671304 5.832742 6.051282 2.094309 2.420350 14 C 2.643721 1.316405 2.074029 4.875565 5.027083 15 H 2.469920 2.098894 3.048083 5.003114 4.920854 16 H 3.715067 2.094309 2.420350 5.832742 6.051282 11 12 13 14 15 11 C 0.000000 12 H 1.075441 0.000000 13 H 1.073691 1.818299 0.000000 14 C 6.007327 6.234088 6.916510 0.000000 15 H 6.234088 6.629696 7.043945 1.075441 0.000000 16 H 6.916510 7.043945 7.867266 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561943 0.265320 0.458985 2 1 0 -0.272919 0.100969 1.494862 3 1 0 -0.664555 1.338505 0.323578 4 6 0 0.561943 -0.265320 -0.458985 5 1 0 0.272919 -0.100969 -1.494862 6 1 0 0.664555 -1.338505 -0.323578 7 6 0 1.875335 0.420370 -0.190904 8 1 0 1.856757 1.493881 -0.292164 9 6 0 -1.875335 -0.420370 0.190904 10 1 0 -1.856757 -1.493881 0.292165 11 6 0 -2.994273 0.182665 -0.151509 12 1 0 -3.057961 1.248530 -0.279759 13 1 0 -3.903241 -0.360600 -0.328862 14 6 0 2.994273 -0.182665 0.151509 15 1 0 3.057961 -1.248530 0.279759 16 1 0 3.903240 0.360600 0.328863 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481220 1.3424843 1.3195703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512961516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 149 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.692174742 A.U. after 12 cycles Convg = 0.5181D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001636158 0.002192676 0.004686377 2 1 -0.000090519 -0.000224316 -0.001435496 3 1 0.000637024 -0.000873534 -0.000534718 4 6 0.001636137 -0.002192679 -0.004686409 5 1 0.000090523 0.000224312 0.001435496 6 1 -0.000637025 0.000873532 0.000534716 7 6 -0.001342557 0.002056680 0.000605239 8 1 0.000443496 0.000430407 -0.001276572 9 6 0.001342594 -0.002056665 -0.000605168 10 1 -0.000443515 -0.000430415 0.001276538 11 6 -0.001457244 -0.000942200 -0.000489165 12 1 0.000829499 0.001520405 0.000021308 13 1 0.000835075 0.000410985 -0.000613571 14 6 0.001457277 0.000942216 0.000489229 15 1 -0.000829515 -0.001520413 -0.000021339 16 1 -0.000835093 -0.000410994 0.000613536 ------------------------------------------------------------------- Cartesian Forces: Max 0.004686409 RMS 0.001427773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002317668 RMS 0.000813551 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=-1.11534245D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29899 -0.29899 Iteration 1 RMS(Cart)= 0.07699593 RMS(Int)= 0.00211502 Iteration 2 RMS(Cart)= 0.00283410 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 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 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R6 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R9 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R10 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R11 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R12 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R13 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 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 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A8 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 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 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A12 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A13 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A14 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A15 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A16 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A17 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A18 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A19 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A20 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A21 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D3 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D4 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D7 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D8 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.10445 0.00064 0.08085 0.07555 0.15644 -0.94802 D11 2.04362 0.00062 0.08881 0.06134 0.15015 2.19377 D12 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.01000 D13 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D14 0.99880 0.00015 0.07976 0.07028 0.15003 1.14883 D15 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D16 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D17 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D18 1.10445 -0.00064 -0.08085 -0.07555 -0.15644 0.94801 D19 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D20 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.00999 D21 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13178 D22 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D23 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D24 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D25 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.192710 0.001800 NO RMS Displacement 0.077210 0.001200 NO Predicted change in Energy=-3.346165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.239749 -1.469379 0.112773 2 1 0 -2.520726 -0.804511 0.583659 3 1 0 -4.187249 -1.339876 0.626442 4 6 0 -3.394571 -1.050444 -1.370115 5 1 0 -4.113594 -1.715312 -1.841001 6 1 0 -2.447071 -1.179947 -1.883784 7 6 0 -3.860895 0.377385 -1.493098 8 1 0 -4.854186 0.570550 -1.122371 9 6 0 -2.773425 -2.897208 0.235756 10 1 0 -1.780134 -3.090373 -0.134973 11 6 0 -3.479381 -3.882099 0.748296 12 1 0 -4.468594 -3.730671 1.140808 13 1 0 -3.094568 -4.882132 0.814065 14 6 0 -3.154939 1.362276 -2.005638 15 1 0 -2.165726 1.210848 -2.398151 16 1 0 -3.539752 2.362309 -2.071409 --------------------------------------------------------------------- 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 2.154372 3.040684 2.496928 1.086635 0.000000 6 H 2.167567 2.496928 3.058599 1.085533 1.750926 7 C 2.524912 2.739681 2.747351 1.507077 2.136416 8 H 2.879808 3.200994 2.674486 2.195330 2.508001 9 C 1.507077 2.136416 2.139350 2.524912 2.739681 10 H 2.195330 2.508001 3.072164 2.879807 3.200993 11 C 2.506498 3.227642 2.641747 3.537389 3.435353 12 H 2.771346 3.559075 2.461632 3.826470 3.616474 13 H 3.487087 4.124242 3.711702 4.420687 4.256353 14 C 3.537390 3.435353 3.910899 2.506498 3.227642 15 H 3.826470 3.616474 4.443074 2.771346 3.559075 16 H 4.420687 4.256354 4.626426 3.487087 4.124241 6 7 8 9 10 6 H 0.000000 7 C 2.139350 0.000000 8 H 3.072164 1.077673 0.000000 9 C 2.747351 3.859338 4.266078 0.000000 10 H 2.674485 4.266077 4.881301 1.077673 0.000000 11 C 3.910899 4.828313 5.021510 1.315706 2.072301 12 H 4.443073 4.917609 4.875568 2.094607 3.043914 13 H 4.626425 5.794202 6.047956 2.092247 2.416362 14 C 2.641747 1.315706 2.072301 4.828313 5.021510 15 H 2.461632 2.094607 3.043914 4.917610 4.875567 16 H 3.711702 2.092247 2.416362 5.794202 6.047956 11 12 13 14 15 11 C 0.000000 12 H 1.074960 0.000000 13 H 1.073532 1.822243 0.000000 14 C 5.932359 6.128941 6.851788 0.000000 15 H 6.128941 6.499695 6.950214 1.074960 0.000000 16 H 6.851789 6.950215 7.810638 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541624 0.153556 0.531669 2 1 0 -0.208072 -0.244943 1.485984 3 1 0 -0.642733 1.228348 0.645611 4 6 0 0.541624 -0.153556 -0.531669 5 1 0 0.208072 0.244943 -1.485984 6 1 0 0.642733 -1.228347 -0.645611 7 6 0 1.868335 0.456010 -0.158111 8 1 0 1.893088 1.533349 -0.147776 9 6 0 -1.868336 -0.456010 0.158111 10 1 0 -1.893087 -1.533349 0.147775 11 6 0 -2.954308 0.222505 -0.144155 12 1 0 -2.976736 1.297180 -0.133698 13 1 0 -3.875692 -0.265335 -0.400153 14 6 0 2.954308 -0.222505 0.144155 15 1 0 2.976736 -1.297180 0.133697 16 1 0 3.875693 0.265334 0.400152 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220224 1.3653889 1.3484931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938065381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692458174 A.U. after 12 cycles Convg = 0.5553D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581795 0.000846108 0.002169644 2 1 -0.000247031 -0.000478067 -0.000436211 3 1 0.000172714 -0.000457978 -0.000441064 4 6 0.000581845 -0.000846105 -0.002169561 5 1 0.000247020 0.000478094 0.000436206 6 1 -0.000172709 0.000457978 0.000441065 7 6 -0.001929831 0.000295091 -0.000973907 8 1 0.000691868 0.000309744 0.000395138 9 6 0.001929749 -0.000295136 0.000973738 10 1 -0.000691832 -0.000309725 -0.000395055 11 6 -0.000467005 -0.000562727 0.001295032 12 1 0.000052737 0.000466300 -0.000514084 13 1 0.000052011 0.000032186 -0.000766455 14 6 0.000466948 0.000562691 -0.001295166 15 1 -0.000052705 -0.000466284 0.000514156 16 1 -0.000051983 -0.000032171 0.000766525 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169644 RMS 0.000802432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002032708 RMS 0.000475290 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 0.03234 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=-4.48888926D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86285 0.14356 -0.00641 Iteration 1 RMS(Cart)= 0.00877894 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 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 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R6 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R9 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R10 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R11 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R12 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R13 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 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 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A8 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 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 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A12 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A13 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A14 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A15 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A16 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A17 2.18336 -0.00084 0.00077 -0.00571 -0.00505 2.17831 A18 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A19 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A20 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A21 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D3 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D4 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01051 0.00018 -0.00095 0.00518 0.00423 1.01475 D7 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D8 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.94802 -0.00027 -0.01972 0.00254 -0.01720 -0.96521 D11 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D12 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D13 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D14 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D15 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D16 -1.14883 0.00031 0.01887 -0.00047 0.01840 -1.13043 D17 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D18 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D19 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D20 3.00999 0.00039 0.01798 0.00427 0.02226 3.03225 D21 -0.13178 -0.00012 0.01695 -0.02347 -0.00654 -0.13832 D22 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D23 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D24 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D25 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02113 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.028414 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021192D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.239323 -1.465549 0.115388 2 1 0 -2.524725 -0.794625 0.582004 3 1 0 -4.189000 -1.341443 0.624971 4 6 0 -3.394997 -1.054274 -1.372731 5 1 0 -4.109595 -1.725198 -1.839347 6 1 0 -2.445320 -1.178380 -1.882313 7 6 0 -3.868491 0.372854 -1.501962 8 1 0 -4.855055 0.570876 -1.117824 9 6 0 -2.765829 -2.892677 0.244619 10 1 0 -1.779264 -3.090699 -0.139518 11 6 0 -3.476970 -3.877190 0.751932 12 1 0 -4.467311 -3.720701 1.139084 13 1 0 -3.101367 -4.881579 0.799031 14 6 0 -3.157350 1.357367 -2.009275 15 1 0 -2.167009 1.200879 -2.396426 16 1 0 -3.532952 2.361756 -2.056372 --------------------------------------------------------------------- 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 2.168805 0.000000 5 H 2.155407 3.039855 2.495282 1.085596 0.000000 6 H 2.168805 2.495282 3.058346 1.084879 1.752332 7 C 2.528122 2.740735 2.750524 1.509170 2.138641 8 H 2.877226 3.191308 2.671690 2.199514 2.519576 9 C 1.509170 2.138641 2.139255 2.528122 2.740735 10 H 2.199514 2.519576 3.074275 2.877226 3.191309 11 C 2.505530 3.230767 2.636877 3.534086 3.427245 12 H 2.764349 3.556108 2.450029 3.816923 3.602922 13 H 3.486497 4.133136 3.707534 4.410332 4.235599 14 C 3.534086 3.427245 3.909875 2.505530 3.230767 15 H 3.816923 3.602921 4.436292 2.764349 3.556108 16 H 4.410332 4.235599 4.618840 3.486497 4.133136 6 7 8 9 10 6 H 0.000000 7 C 2.139255 0.000000 8 H 3.074275 1.077072 0.000000 9 C 2.750524 3.863950 4.268175 0.000000 10 H 2.671690 4.268176 4.881056 1.077072 0.000000 11 C 3.909875 4.826614 5.018008 1.316189 2.072548 12 H 4.436292 4.908249 4.864321 2.093020 3.042585 13 H 4.618840 5.787238 6.039787 2.091815 2.415798 14 C 2.636877 1.316189 2.072548 4.826614 5.018008 15 H 2.450029 2.093020 3.042585 4.908249 4.864321 16 H 3.707534 2.091815 2.415798 5.787237 6.039787 11 12 13 14 15 11 C 0.000000 12 H 1.074779 0.000000 13 H 1.073356 1.824576 0.000000 14 C 5.926804 6.116775 6.842088 0.000000 15 H 6.116775 6.481757 6.933993 1.074779 0.000000 16 H 6.842088 6.933993 7.797788 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540491 0.154144 0.534863 2 1 0 -0.201469 -0.242373 1.486891 3 1 0 -0.643983 1.228586 0.643608 4 6 0 0.540491 -0.154144 -0.534863 5 1 0 0.201469 0.242372 -1.486891 6 1 0 0.643983 -1.228586 -0.643608 7 6 0 1.869413 0.458581 -0.165906 8 1 0 1.892253 1.535059 -0.138383 9 6 0 -1.869413 -0.458581 0.165906 10 1 0 -1.892253 -1.535059 0.138383 11 6 0 -2.951443 0.223958 -0.143457 12 1 0 -2.966315 1.298592 -0.133899 13 1 0 -3.867097 -0.261665 -0.422458 14 6 0 2.951443 -0.223958 0.143457 15 1 0 2.966315 -1.298592 0.133899 16 1 0 3.867096 0.261665 0.422459 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947168 1.3670197 1.3503301 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578641719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692520658 A.U. after 9 cycles Convg = 0.8054D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315461 0.000163113 0.001050318 2 1 -0.000068441 0.000045416 0.000010802 3 1 0.000054439 -0.000163992 -0.000031141 4 6 -0.000315491 -0.000163114 -0.001050366 5 1 0.000068445 -0.000045430 -0.000010800 6 1 -0.000054441 0.000163993 0.000031140 7 6 0.000446570 0.000140500 0.000842446 8 1 -0.000017283 -0.000116321 -0.000294140 9 6 -0.000446517 -0.000140478 -0.000842348 10 1 0.000017263 0.000116310 0.000294100 11 6 -0.000189156 -0.000050370 -0.000290841 12 1 0.000166375 0.000091525 0.000132357 13 1 0.000132217 0.000033573 0.000281326 14 6 0.000189178 0.000050386 0.000290893 15 1 -0.000166386 -0.000091532 -0.000132384 16 1 -0.000132232 -0.000033580 -0.000281362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001050366 RMS 0.000327263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552740 RMS 0.000150744 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 2.3427D-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=-5.94919766D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75797 0.28972 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253625 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001256 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 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R6 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R9 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R10 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R11 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R12 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R13 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 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 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A8 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 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 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A12 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A13 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A14 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A15 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A16 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A17 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A18 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A19 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A20 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A21 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D3 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D4 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D7 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D8 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D11 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D12 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D13 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D14 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D15 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D16 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D17 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D18 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D19 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D20 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D21 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D22 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D23 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D24 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D25 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00710 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.031252 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.245089 -1.470892 0.114978 2 1 0 -2.535703 -0.802702 0.593199 3 1 0 -4.199253 -1.353156 0.617352 4 6 0 -3.389231 -1.048931 -1.372320 5 1 0 -4.098617 -1.717121 -1.850542 6 1 0 -2.435067 -1.166667 -1.874695 7 6 0 -3.862705 0.378810 -1.495274 8 1 0 -4.847069 0.576463 -1.105865 9 6 0 -2.771615 -2.898633 0.237932 10 1 0 -1.787251 -3.096286 -0.151477 11 6 0 -3.476478 -3.881480 0.757263 12 1 0 -4.461917 -3.723071 1.155622 13 1 0 -3.098015 -4.884612 0.808665 14 6 0 -3.157842 1.361657 -2.014606 15 1 0 -2.172403 1.203248 -2.412964 16 1 0 -3.536305 2.364789 -2.066007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.156944 3.041502 2.496617 1.085543 0.000000 6 H 2.169674 2.496617 3.058991 1.084744 1.752422 7 C 2.528983 2.742011 2.752483 1.509219 2.138877 8 H 2.872013 3.182975 2.666941 2.199590 2.524926 9 C 1.509219 2.138877 2.137898 2.528983 2.742011 10 H 2.199590 2.524926 3.073655 2.872013 3.182975 11 C 2.505396 3.223484 2.633325 3.544865 3.445599 12 H 2.763317 3.543328 2.444427 3.833037 3.632195 13 H 3.486591 4.126089 3.704120 4.421984 4.255065 14 C 3.544865 3.445599 3.921983 2.505396 3.223484 15 H 3.833037 3.632195 4.452655 2.763317 3.543329 16 H 4.421984 4.255065 4.632821 3.486591 4.126089 6 7 8 9 10 6 H 0.000000 7 C 2.137898 0.000000 8 H 3.073655 1.076884 0.000000 9 C 2.752483 3.864727 4.264926 0.000000 10 H 2.666941 4.264926 4.874672 1.076884 0.000000 11 C 3.921983 4.834580 5.022253 1.316254 2.072638 12 H 4.452655 4.920542 4.873259 2.092600 3.042237 13 H 4.632821 5.796248 6.045490 2.091981 2.416213 14 C 2.633325 1.316254 2.072638 4.834580 5.022253 15 H 2.444427 2.092600 3.042237 4.920542 4.873259 16 H 3.704120 2.091981 2.416213 5.796248 6.045490 11 12 13 14 15 11 C 0.000000 12 H 1.074650 0.000000 13 H 1.073382 1.824770 0.000000 14 C 5.939299 6.132325 6.854948 0.000000 15 H 6.132325 6.499638 6.949654 1.074650 0.000000 16 H 6.854948 6.949654 7.810867 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.544782 0.175225 0.524623 2 1 0 -0.212950 -0.181114 1.494835 3 1 0 -0.651189 1.252883 0.587873 4 6 0 0.544782 -0.175225 -0.524623 5 1 0 0.212950 0.181114 -1.494835 6 1 0 0.651189 -1.252883 -0.587873 7 6 0 1.870761 0.452826 -0.170966 8 1 0 1.889698 1.529540 -0.173656 9 6 0 -1.870761 -0.452826 0.170966 10 1 0 -1.889698 -1.529540 0.173656 11 6 0 -2.958021 0.217310 -0.147325 12 1 0 -2.977737 1.291692 -0.161054 13 1 0 -3.874369 -0.278775 -0.404924 14 6 0 2.958021 -0.217310 0.147325 15 1 0 2.977737 -1.291692 0.161054 16 1 0 3.874369 0.278775 0.404924 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364476 1.3627372 1.3452941 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628361195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692534466 A.U. after 10 cycles Convg = 0.7711D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026368 -0.000236907 0.000071202 2 1 0.000043835 0.000038778 -0.000069855 3 1 -0.000026938 0.000028774 -0.000015505 4 6 -0.000026366 0.000236908 -0.000071201 5 1 -0.000043835 -0.000038777 0.000069855 6 1 0.000026938 -0.000028775 0.000015505 7 6 0.000186914 -0.000031124 -0.000073719 8 1 -0.000035504 -0.000026865 0.000007326 9 6 -0.000186917 0.000031125 0.000073715 10 1 0.000035503 0.000026864 -0.000007327 11 6 0.000075224 0.000082772 -0.000114967 12 1 0.000005745 -0.000011311 0.000006595 13 1 -0.000000077 0.000006071 0.000022674 14 6 -0.000075218 -0.000082770 0.000114981 15 1 -0.000005749 0.000011309 -0.000006601 16 1 0.000000075 -0.000006072 -0.000022677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236908 RMS 0.000076879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000151902 RMS 0.000044176 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 2.2685D-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=-3.18213227D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02054 0.00124 Iteration 1 RMS(Cart)= 0.00325353 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 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 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R6 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R9 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R10 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R11 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R12 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 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 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A8 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 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 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A12 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A13 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A14 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A15 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A16 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A17 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A18 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A19 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A20 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A21 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D3 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D4 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D7 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D8 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D11 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D12 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D13 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D14 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D15 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D16 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D17 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D18 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D19 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D20 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D21 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D22 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D23 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D24 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D25 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008460 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078631D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.243547 -1.469792 0.115164 2 1 0 -2.532374 -0.801104 0.590064 3 1 0 -4.196493 -1.350323 0.619490 4 6 0 -3.390773 -1.050031 -1.372506 5 1 0 -4.101946 -1.718719 -1.847406 6 1 0 -2.437827 -1.169500 -1.876832 7 6 0 -3.863671 0.377508 -1.496254 8 1 0 -4.849157 0.574757 -1.109375 9 6 0 -2.770648 -2.897331 0.238911 10 1 0 -1.785163 -3.094580 -0.147968 11 6 0 -3.476883 -3.880586 0.755286 12 1 0 -4.463394 -3.722611 1.151145 13 1 0 -3.098418 -4.883686 0.807245 14 6 0 -3.157437 1.360763 -2.012628 15 1 0 -2.170926 1.202788 -2.408488 16 1 0 -3.535902 2.363863 -2.064588 --------------------------------------------------------------------- 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 2.156500 3.040860 2.496043 1.085559 0.000000 6 H 2.169656 2.496043 3.058959 1.084769 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138749 8 H 2.873614 3.185681 2.668497 2.199104 2.522508 9 C 1.508912 2.138749 2.138014 2.528584 2.741204 10 H 2.199104 2.522508 3.073424 2.873614 3.185681 11 C 2.505221 3.225307 2.634105 3.542168 3.440694 12 H 2.763418 3.546667 2.445740 3.829101 3.624574 13 H 3.486361 4.127353 3.704818 4.419694 4.251030 14 C 3.542168 3.440694 3.918887 2.505221 3.225307 15 H 3.829101 3.624574 4.448589 2.763418 3.546667 16 H 4.419694 4.251030 4.629885 3.486361 4.127353 6 7 8 9 10 6 H 0.000000 7 C 2.138014 0.000000 8 H 3.073424 1.076924 0.000000 9 C 2.751825 3.863944 4.265380 0.000000 10 H 2.668497 4.265380 4.876105 1.076924 0.000000 11 C 3.918887 4.832225 5.020973 1.316131 2.072580 12 H 4.448589 4.917251 4.870948 2.092521 3.042209 13 H 4.629885 5.794125 6.044263 2.091899 2.416189 14 C 2.634105 1.316131 2.072580 4.832225 5.020973 15 H 2.445740 2.092521 3.042209 4.917251 4.870948 16 H 3.704818 2.091899 2.416189 5.794125 6.044263 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.128269 6.495071 6.945959 1.074646 0.000000 16 H 6.851884 6.945959 7.808059 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 0.169748 0.527397 2 1 0 -0.210047 -0.197588 1.492832 3 1 0 -0.649510 1.246741 0.602560 4 6 0 0.543872 -0.169748 -0.527397 5 1 0 0.210047 0.197588 -1.492832 6 1 0 0.649510 -1.246741 -0.602560 7 6 0 1.870200 0.454176 -0.169086 8 1 0 1.890260 1.530907 -0.165355 9 6 0 -1.870200 -0.454176 0.169086 10 1 0 -1.890260 -1.530907 0.165355 11 6 0 -2.956243 0.218950 -0.146530 12 1 0 -2.974881 1.293409 -0.153823 13 1 0 -3.872959 -0.274552 -0.407748 14 6 0 2.956243 -0.218950 0.146530 15 1 0 2.974881 -1.293409 0.153823 16 1 0 3.872959 0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053270 1.3639169 1.3466843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977088120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles Convg = 0.6060D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021574 -0.000039129 0.000066895 2 1 -0.000002529 0.000002753 -0.000000298 3 1 0.000001237 0.000014672 -0.000013360 4 6 -0.000021574 0.000039129 -0.000066896 5 1 0.000002529 -0.000002753 0.000000298 6 1 -0.000001237 -0.000014672 0.000013360 7 6 0.000003322 -0.000023301 0.000014745 8 1 -0.000009708 0.000000878 -0.000003301 9 6 -0.000003321 0.000023301 -0.000014743 10 1 0.000009708 -0.000000879 0.000003301 11 6 0.000003512 -0.000022944 0.000013711 12 1 -0.000004940 -0.000001066 0.000004162 13 1 -0.000004968 0.000000567 -0.000005688 14 6 -0.000003515 0.000022943 -0.000013718 15 1 0.000004941 0.000001067 -0.000004159 16 1 0.000004969 -0.000000566 0.000005690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066896 RMS 0.000018913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059789 RMS 0.000010276 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 0.08705 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23419 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 0.61287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52239748D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00090 0.00208 0.00116 -0.00141 Iteration 1 RMS(Cart)= 0.00017117 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 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 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R6 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R9 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R10 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R11 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R12 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R13 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 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 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A8 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 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 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A12 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A13 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A14 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A15 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A16 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A17 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A18 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A19 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A20 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A21 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D3 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D4 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D7 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D8 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.97417 0.00000 0.00023 0.00017 0.00039 -0.97377 D11 2.18560 0.00000 0.00024 0.00002 0.00027 2.18587 D12 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D13 0.11820 -0.00001 0.00023 -0.00006 0.00016 0.11836 D14 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D15 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D16 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D17 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D18 0.97417 0.00000 -0.00023 -0.00017 -0.00039 0.97377 D19 -2.18560 0.00000 -0.00024 -0.00002 -0.00027 -2.18587 D20 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D21 -0.11820 0.00001 -0.00023 0.00006 -0.00016 -0.11836 D22 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D23 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D24 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D25 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00016 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000525 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.037394D-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(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3161 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -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(2,1,9) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3445 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.4122 -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) 109.9726 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9612 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5065 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.8058 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6797 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.8058 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6797 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8227 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8675 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3095 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8228 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8228 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.2398 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.9374 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.2398 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -55.8156 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) 125.2258 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -174.2691 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) 6.7722 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 64.2899 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) -114.6688 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -64.2899 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 114.6688 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 55.8156 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) -125.2258 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 174.2691 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -6.7722 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) 1.0921 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) -179.1081 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.9897 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) -0.1899 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -1.0921 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 179.1081 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9897 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.243547 -1.469792 0.115164 2 1 0 -2.532374 -0.801104 0.590064 3 1 0 -4.196493 -1.350323 0.619490 4 6 0 -3.390773 -1.050031 -1.372506 5 1 0 -4.101946 -1.718719 -1.847406 6 1 0 -2.437827 -1.169500 -1.876832 7 6 0 -3.863671 0.377508 -1.496254 8 1 0 -4.849157 0.574757 -1.109375 9 6 0 -2.770648 -2.897331 0.238911 10 1 0 -1.785163 -3.094580 -0.147968 11 6 0 -3.476883 -3.880586 0.755286 12 1 0 -4.463394 -3.722611 1.151145 13 1 0 -3.098418 -4.883686 0.807245 14 6 0 -3.157437 1.360763 -2.012628 15 1 0 -2.170926 1.202788 -2.408488 16 1 0 -3.535902 2.363863 -2.064588 --------------------------------------------------------------------- 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 2.156500 3.040860 2.496043 1.085559 0.000000 6 H 2.169656 2.496043 3.058959 1.084769 1.752655 7 C 2.528584 2.741204 2.751825 1.508912 2.138749 8 H 2.873614 3.185681 2.668497 2.199104 2.522508 9 C 1.508912 2.138749 2.138014 2.528584 2.741204 10 H 2.199104 2.522508 3.073424 2.873614 3.185681 11 C 2.505221 3.225307 2.634105 3.542168 3.440694 12 H 2.763418 3.546667 2.445740 3.829101 3.624574 13 H 3.486361 4.127353 3.704818 4.419694 4.251030 14 C 3.542168 3.440694 3.918887 2.505221 3.225307 15 H 3.829101 3.624574 4.448589 2.763418 3.546667 16 H 4.419694 4.251030 4.629885 3.486361 4.127353 6 7 8 9 10 6 H 0.000000 7 C 2.138014 0.000000 8 H 3.073424 1.076924 0.000000 9 C 2.751825 3.863944 4.265380 0.000000 10 H 2.668497 4.265380 4.876105 1.076924 0.000000 11 C 3.918887 4.832225 5.020973 1.316131 2.072580 12 H 4.448589 4.917251 4.870948 2.092521 3.042209 13 H 4.629885 5.794125 6.044263 2.091899 2.416189 14 C 2.634105 1.316131 2.072580 4.832225 5.020973 15 H 2.445740 2.092521 3.042209 4.917251 4.870948 16 H 3.704818 2.091899 2.416189 5.794125 6.044263 11 12 13 14 15 11 C 0.000000 12 H 1.074646 0.000000 13 H 1.073380 1.824698 0.000000 14 C 5.935919 6.128269 6.851884 0.000000 15 H 6.128269 6.495071 6.945959 1.074646 0.000000 16 H 6.851884 6.945959 7.808059 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543872 0.169748 0.527397 2 1 0 -0.210047 -0.197588 1.492832 3 1 0 -0.649510 1.246741 0.602560 4 6 0 0.543872 -0.169748 -0.527397 5 1 0 0.210047 0.197588 -1.492832 6 1 0 0.649510 -1.246741 -0.602560 7 6 0 1.870200 0.454176 -0.169086 8 1 0 1.890260 1.530907 -0.165355 9 6 0 -1.870200 -0.454176 0.169086 10 1 0 -1.890260 -1.530907 0.165355 11 6 0 -2.956243 0.218950 -0.146530 12 1 0 -2.974881 1.293409 -0.153823 13 1 0 -3.872959 -0.274552 -0.407748 14 6 0 2.956243 -0.218950 0.146530 15 1 0 2.974881 -1.293409 0.153823 16 1 0 3.872959 0.274552 0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053270 1.3639169 1.3466843 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -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 -0.049134 -0.043498 2 H 0.382656 0.500985 -0.022574 -0.049134 0.003368 -0.001045 3 H 0.391661 -0.022574 0.499274 -0.043498 -0.001045 0.002813 4 C 0.234554 -0.049134 -0.043498 5.462989 0.382656 0.391661 5 H -0.049134 0.003368 -0.001045 0.382656 0.500985 -0.022574 6 H -0.043498 -0.001045 0.002813 0.391661 -0.022574 0.499274 7 C -0.082180 0.000959 -0.000107 0.273842 -0.045509 -0.049643 8 H -0.000137 0.000209 0.001403 -0.040147 -0.000553 0.002211 9 C 0.273842 -0.045509 -0.049643 -0.082180 0.000959 -0.000107 10 H -0.040147 -0.000553 0.002211 -0.000137 0.000209 0.001403 11 C -0.080102 0.000950 0.001785 0.000763 0.000918 0.000182 12 H -0.001951 0.000058 0.002263 0.000056 0.000062 0.000003 13 H 0.002628 -0.000059 0.000055 -0.000070 -0.000010 0.000000 14 C 0.000763 0.000918 0.000182 -0.080102 0.000950 0.001785 15 H 0.000056 0.000062 0.000003 -0.001951 0.000058 0.002263 16 H -0.000070 -0.000010 0.000000 0.002628 -0.000059 0.000055 7 8 9 10 11 12 1 C -0.082180 -0.000137 0.273842 -0.040147 -0.080102 -0.001951 2 H 0.000959 0.000209 -0.045509 -0.000553 0.000950 0.000058 3 H -0.000107 0.001403 -0.049643 0.002211 0.001785 0.002263 4 C 0.273842 -0.040147 -0.082180 -0.000137 0.000763 0.000056 5 H -0.045509 -0.000553 0.000959 0.000209 0.000918 0.000062 6 H -0.049643 0.002211 -0.000107 0.001403 0.000182 0.000003 7 C 5.268853 0.398238 0.004460 -0.000032 -0.000055 -0.000001 8 H 0.398238 0.459301 -0.000032 0.000000 0.000002 0.000000 9 C 0.004460 -0.000032 5.268853 0.398238 0.544571 -0.054808 10 H -0.000032 0.000000 0.398238 0.459301 -0.040980 0.002310 11 C -0.000055 0.000002 0.544571 -0.040980 5.195556 0.399805 12 H -0.000001 0.000000 -0.054808 0.002310 0.399805 0.469531 13 H 0.000001 0.000000 -0.051141 -0.002115 0.396010 -0.021668 14 C 0.544571 -0.040980 -0.000055 0.000002 0.000000 0.000000 15 H -0.054808 0.002310 -0.000001 0.000000 0.000000 0.000000 16 H -0.051141 -0.002115 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002628 0.000763 0.000056 -0.000070 2 H -0.000059 0.000918 0.000062 -0.000010 3 H 0.000055 0.000182 0.000003 0.000000 4 C -0.000070 -0.080102 -0.001951 0.002628 5 H -0.000010 0.000950 0.000058 -0.000059 6 H 0.000000 0.001785 0.002263 0.000055 7 C 0.000001 0.544571 -0.054808 -0.051141 8 H 0.000000 -0.040980 0.002310 -0.002115 9 C -0.051141 -0.000055 -0.000001 0.000001 10 H -0.002115 0.000002 0.000000 0.000000 11 C 0.396010 0.000000 0.000000 0.000000 12 H -0.021668 0.000000 0.000000 0.000000 13 H 0.466151 0.000000 0.000000 0.000000 14 C 0.000000 5.195556 0.399805 0.396010 15 H 0.000000 0.399805 0.469531 -0.021668 16 H 0.000000 0.396010 -0.021668 0.466151 Mulliken atomic charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.228721 6 H 0.215216 7 C -0.207448 8 H 0.220290 9 C -0.207448 10 H 0.220290 11 C -0.419405 12 H 0.204339 13 H 0.210218 14 C -0.419405 15 H 0.204339 16 H 0.210218 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 9 C 0.012842 11 C -0.004848 14 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 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= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= 36.2173 YYYX= -1.7141 YYYZ= -0.1251 ZZZX= 1.0228 ZZZY= -1.3288 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.6187 ZZXY= -0.2038 N-N= 2.130977088120D+02 E-N=-9.643706298619D+02 KE= 2.312831656814D+02 1|1|UNPC-CHWS-146|FOpt|RHF|3-21G|C6H10|CIF110|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||Hex-1,5-diene optimisation||0,1|C,-3.24354656 91,-1.4697915673,0.1151637399|H,-2.5323744246,-0.8011042438,0.59006360 78|H,-4.1964932242,-1.3503231887,0.6194896873|C,-3.3907733669,-1.05003 14222,-1.3725062818|H,-4.1019455058,-1.7187187494,-1.8474061518|H,-2.4 378267101,-1.1694997922,-1.8768322282|C,-3.8636714965,0.3775076658,-1. 4962540104|H,-4.8491568731,0.5747570054,-1.1093748009|C,-2.7706484496, -2.8973306588,0.2389114689|H,-1.785163067,-3.0945799994,-0.1479677245| C,-3.476883279,-3.8805858747,0.7552859086|H,-4.4633940762,-3.722610868 3,1.1511449169|H,-3.0984179212,-4.8836859332,0.8072452355|C,-3.1574366 784,1.3607628827,-2.0126284621|H,-2.1709259058,1.2027878703,-2.4084875 299|H,-3.5359020526,2.3638629337,-2.0645878151||Version=EM64W-G09RevC. 01|State=1-A|HF=-231.6925353|RMSD=6.060e-009|RMSF=1.891e-005|Dipole=0. ,0.,0.|Quadrupole=1.5245433,0.6144621,-2.1390053,-0.2440933,-1.6032747 ,-0.2123969|PG=C01 [X(C6H10)]||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:52:22 2013.