Entering Link 1 = C:\G09W\l1.exe PID= 5168. 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=H:\3rdyearlabsmod3\1_5_hexadiene\1_5_hexadiene_app2_HF_3_21G_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------------- 1-5 hexadiene HF app2 3-21G optimisation ---------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.5547 2.90036 -5.81071 H -3.58826 2.76073 -6.04979 H -2.14394 3.88748 -5.76859 C -2.35709 0.40627 -5.62189 C -2.20076 -0.27379 -4.24905 H -3.39496 0.46239 -5.876 H -1.8386 -0.16444 -6.36374 H -1.16197 -0.34546 -4.00275 H -2.70472 0.3061 -3.50431 C -2.8142 -1.68532 -4.3026 C -2.04014 -2.7703 -4.05722 H -3.85159 -1.80942 -4.53354 H -1.00276 -2.64621 -3.82628 H -2.46636 -3.75104 -4.09442 C -1.7659 1.82698 -5.56127 H -0.73234 1.96662 -5.32219 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(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 179.01 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -60.99 estimate D2E/DX2 ! ! D7 D(6,4,5,10) 59.01 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 59.01 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 179.01 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -60.99 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -60.99 estimate D2E/DX2 ! ! D12 D(15,4,5,9) 59.01 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 179.01 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -119.84 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 60.16 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 0.16 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -179.84 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 120.16 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -59.84 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 119.84 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -60.16 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -0.16 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 179.84 estimate D2E/DX2 ! ! D24 D(9,5,10,11) -120.16 estimate D2E/DX2 ! ! D25 D(9,5,10,12) 59.84 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554701 2.900361 -5.810714 2 1 0 -3.588261 2.760730 -6.049789 3 1 0 -2.143939 3.887479 -5.768593 4 6 0 -2.357092 0.406274 -5.621888 5 6 0 -2.200765 -0.273791 -4.249054 6 1 0 -3.394963 0.462386 -5.876005 7 1 0 -1.838600 -0.164441 -6.363744 8 1 0 -1.161969 -0.345458 -4.002749 9 1 0 -2.704723 0.306102 -3.504307 10 6 0 -2.814204 -1.685324 -4.302597 11 6 0 -2.040140 -2.770304 -4.057219 12 1 0 -3.851589 -1.809418 -4.533537 13 1 0 -1.002755 -2.646210 -3.826276 14 1 0 -2.466361 -3.751044 -4.094420 15 6 0 -1.765901 1.826985 -5.561266 16 1 0 -0.732341 1.966616 -5.322194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 3.555179 3.791584 4.430394 1.540000 0.000000 6 H 2.579540 2.312996 3.647994 1.070000 2.148263 7 H 3.195568 3.422938 4.106761 1.070000 2.148263 8 H 3.967844 4.441360 4.690440 2.148263 1.070000 9 H 3.474507 3.644903 4.274076 2.148263 1.070000 10 C 4.834281 4.839343 5.801253 2.514809 1.540000 11 C 5.957849 6.079420 6.875001 3.555179 2.509019 12 H 5.049269 4.822304 6.074213 2.885710 2.272510 13 H 6.091879 6.392484 6.911149 3.791584 2.691159 14 H 6.869837 6.890960 7.826483 4.430394 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 2.885710 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 3.024560 2.462701 0.000000 9 H 2.475037 3.024560 1.747303 0.000000 10 C 2.724987 2.741025 2.148263 2.148263 0.000000 11 C 3.948900 3.485857 2.579540 3.195568 1.355200 12 H 2.678025 3.179266 3.107889 2.617258 1.070000 13 H 4.425767 3.646444 2.312996 3.422939 2.105120 14 H 4.667905 4.290412 3.647994 4.106761 2.105120 15 C 2.148263 2.148263 2.741025 2.724987 3.875500 16 H 3.107889 2.617258 2.696517 3.154728 4.325552 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 4.844835 4.316219 4.858195 5.810051 0.000000 16 H 5.074338 4.960859 4.856857 6.099663 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964107 0.240356 -0.150327 2 1 0 -2.906209 1.308490 -0.175591 3 1 0 -3.886502 -0.251008 -0.379779 4 6 0 -0.541625 0.217051 0.502525 5 6 0 0.542401 -0.234909 -0.493577 6 1 0 -0.673947 1.276311 0.429323 7 1 0 -0.240096 -0.036822 1.497275 8 1 0 0.686950 -1.291658 -0.408208 9 1 0 0.233073 0.003441 -1.489772 10 6 0 1.863588 0.491012 -0.178769 11 6 0 2.968228 -0.223255 0.147052 12 1 0 1.909385 1.559338 -0.217292 13 1 0 2.922431 -1.291580 0.185573 14 1 0 3.886195 0.281119 0.365782 15 6 0 -1.869185 -0.490147 0.172285 16 1 0 -1.927083 -1.558280 0.197552 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5217733 1.3646162 1.3372896 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 212.0443198003 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) = -231.684131069 A.U. after 11 cycles Convg = 0.5336D-08 -V/T = 2.0025 ********************************************************************** 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 -- -11.17803 -11.17783 -11.16592 -11.16571 -11.16068 Alpha occ. eigenvalues -- -11.16065 -1.09406 -1.04197 -0.96996 -0.85846 Alpha occ. eigenvalues -- -0.76809 -0.75479 -0.65819 -0.63472 -0.60911 Alpha occ. eigenvalues -- -0.56080 -0.55899 -0.52882 -0.50935 -0.49086 Alpha occ. eigenvalues -- -0.45742 -0.36151 -0.34598 Alpha virt. eigenvalues -- 0.17973 0.18581 0.28507 0.28766 0.30287 Alpha virt. eigenvalues -- 0.32242 0.33155 0.34449 0.37114 0.37615 Alpha virt. eigenvalues -- 0.38823 0.39051 0.43608 0.49955 0.51798 Alpha virt. eigenvalues -- 0.57633 0.58745 0.86387 0.91627 0.93888 Alpha virt. eigenvalues -- 0.95179 0.98269 0.99415 1.00039 1.02483 Alpha virt. eigenvalues -- 1.09283 1.09436 1.10265 1.10295 1.11907 Alpha virt. eigenvalues -- 1.19367 1.22523 1.27009 1.30747 1.33043 Alpha virt. eigenvalues -- 1.37094 1.38284 1.39307 1.40097 1.41133 Alpha virt. eigenvalues -- 1.43191 1.46812 1.62234 1.66780 1.73890 Alpha virt. eigenvalues -- 1.77111 1.78607 1.99073 2.14203 2.21473 Alpha virt. eigenvalues -- 2.51399 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212453 0.399775 0.393395 -0.084556 0.001575 0.001024 2 H 0.399775 0.463241 -0.018924 -0.002087 0.000082 0.002135 3 H 0.393395 -0.018924 0.465704 0.002714 -0.000081 0.000095 4 C -0.084556 -0.002087 0.002714 5.461651 0.225275 0.393826 5 C 0.001575 0.000082 -0.000081 0.225275 5.461705 -0.045517 6 H 0.001024 0.002135 0.000095 0.393826 -0.045517 0.491196 7 H 0.000807 0.000095 -0.000060 0.382345 -0.048235 -0.021544 8 H 0.000130 0.000002 0.000001 -0.045386 0.393580 0.002967 9 H 0.000813 0.000052 -0.000009 -0.048452 0.382434 -0.000907 10 C -0.000076 -0.000002 0.000001 -0.086626 0.282001 -0.000583 11 C 0.000000 0.000000 0.000000 0.001658 -0.084654 0.000143 12 H 0.000002 0.000000 0.000000 -0.000454 -0.031735 0.001227 13 H 0.000000 0.000000 0.000000 0.000080 -0.002085 0.000002 14 H 0.000000 0.000000 0.000000 -0.000080 0.002714 0.000000 15 C 0.536099 -0.053574 -0.051480 0.281591 -0.086863 -0.046138 16 H -0.038649 0.001981 -0.001236 -0.031739 -0.000405 0.001699 7 8 9 10 11 12 1 C 0.000807 0.000130 0.000813 -0.000076 0.000000 0.000002 2 H 0.000095 0.000002 0.000052 -0.000002 0.000000 0.000000 3 H -0.000060 0.000001 -0.000009 0.000001 0.000000 0.000000 4 C 0.382345 -0.045386 -0.048452 -0.086626 0.001658 -0.000454 5 C -0.048235 0.393580 0.382434 0.282001 -0.084654 -0.031735 6 H -0.021544 0.002967 -0.000907 -0.000583 0.000143 0.001227 7 H 0.494600 -0.001070 0.003387 0.000891 0.000777 0.000229 8 H -0.001070 0.491348 -0.021565 -0.046015 0.001010 0.001699 9 H 0.003387 -0.021565 0.494418 -0.044866 0.000798 0.000026 10 C 0.000891 -0.046015 -0.044866 5.283322 0.535938 0.397009 11 C 0.000777 0.001010 0.000798 0.535938 5.212648 -0.038655 12 H 0.000229 0.001699 0.000026 0.397009 -0.038655 0.446749 13 H 0.000049 0.002136 0.000095 -0.053560 0.399772 0.001980 14 H -0.000008 0.000095 -0.000060 -0.051468 0.393370 -0.001236 15 C -0.044863 -0.000390 0.000806 0.004843 -0.000074 -0.000025 16 H 0.000023 0.001171 0.000248 -0.000025 0.000001 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.536099 -0.038649 2 H 0.000000 0.000000 -0.053574 0.001981 3 H 0.000000 0.000000 -0.051480 -0.001236 4 C 0.000080 -0.000080 0.281591 -0.031739 5 C -0.002085 0.002714 -0.086863 -0.000405 6 H 0.000002 0.000000 -0.046138 0.001699 7 H 0.000049 -0.000008 -0.044863 0.000023 8 H 0.002136 0.000095 -0.000390 0.001171 9 H 0.000095 -0.000060 0.000806 0.000248 10 C -0.053560 -0.051468 0.004843 -0.000025 11 C 0.399772 0.393370 -0.000074 0.000001 12 H 0.001980 -0.001236 -0.000025 0.000000 13 H 0.463206 -0.018922 -0.000002 0.000000 14 H -0.018922 0.465704 0.000001 0.000000 15 C -0.000002 0.000001 5.283826 0.397001 16 H 0.000000 0.000000 0.397001 0.446768 Mulliken atomic charges: 1 1 C -0.422793 2 H 0.207225 3 H 0.209881 4 C -0.449759 5 C -0.449788 6 H 0.220375 7 H 0.232577 8 H 0.220288 9 H 0.232783 10 C -0.220783 11 C -0.422732 12 H 0.223184 13 H 0.207250 14 H 0.209889 15 C -0.220758 16 H 0.223162 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005687 4 C 0.003193 5 C 0.003283 10 C 0.002401 11 C -0.005593 15 C 0.002403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 912.9458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.0042 Z= 0.0008 Tot= 0.0043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4812 YY= -35.7907 ZZ= -42.2776 XY= 0.3286 XZ= 1.4868 YZ= -0.4647 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2980 YY= 3.3925 ZZ= -3.0945 XY= 0.3286 XZ= 1.4868 YZ= -0.4647 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0483 YYY= 0.0269 ZZZ= 0.0259 XYY= 0.0114 XXY= 0.0067 XXZ= -0.0715 XZZ= -0.0262 YZZ= -0.0387 YYZ= 0.0061 XYZ= -0.0746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1031.5461 YYYY= -96.1295 ZZZZ= -83.6791 XXXY= 9.9944 XXXZ= 33.2321 YYYX= -0.4931 YYYZ= -1.2797 ZZZX= 0.6387 ZZZY= -0.9236 XXYY= -183.2918 XXZZ= -219.9626 YYZZ= -34.0299 XXYZ= -0.1300 YYXZ= 0.5387 ZZXY= -0.1497 N-N= 2.120443198003D+02 E-N=-9.621502877870D+02 KE= 2.311171808972D+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 0.037102884 -0.037588167 0.011861527 2 1 -0.002216199 0.004487318 -0.001141191 3 1 -0.004089328 0.004121411 -0.000772515 4 6 0.020787803 0.023797678 0.014627260 5 6 -0.021161936 -0.023485313 -0.014398708 6 1 -0.008195179 0.001168722 -0.004485190 7 1 0.003571573 -0.007476341 -0.007052143 8 1 0.008217672 -0.001171537 0.004477874 9 1 -0.003553772 0.007448243 0.007034108 10 6 0.049154670 -0.027244397 0.017597065 11 6 -0.036616411 0.038120431 -0.011652135 12 1 -0.003348176 0.004030613 -0.000973378 13 1 0.002155535 -0.004520770 0.001117679 14 1 0.004029956 -0.004185441 0.000765068 15 6 -0.049249553 0.026447782 -0.018005837 16 1 0.003410461 -0.003950231 0.001000515 ------------------------------------------------------------------- Cartesian Forces: Max 0.049249553 RMS 0.018135984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042709763 RMS 0.009075555 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=-1.46148271D-02 EMin= 2.36824046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03428907 RMS(Int)= 0.00097992 Iteration 2 RMS(Cart)= 0.00135310 RMS(Int)= 0.00012866 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00181 0.00000 0.00468 0.00468 2.02669 R2 2.02201 0.00220 0.00000 0.00569 0.00569 2.02770 R3 2.56096 -0.04271 0.00000 -0.07711 -0.07711 2.48385 R4 2.91018 0.00828 0.00000 0.02763 0.02763 2.93781 R5 2.02201 0.00908 0.00000 0.02346 0.02346 2.04546 R6 2.02201 0.01061 0.00000 0.02742 0.02742 2.04942 R7 2.91018 -0.01203 0.00000 -0.04013 -0.04013 2.87005 R8 2.02201 0.00909 0.00000 0.02349 0.02349 2.04549 R9 2.02201 0.01061 0.00000 0.02741 0.02741 2.04942 R10 2.91018 -0.01205 0.00000 -0.04018 -0.04018 2.87000 R11 2.56096 -0.04270 0.00000 -0.07709 -0.07709 2.48387 R12 2.02201 0.00299 0.00000 0.00772 0.00772 2.02973 R13 2.02201 0.00181 0.00000 0.00467 0.00467 2.02668 R14 2.02201 0.00220 0.00000 0.00570 0.00570 2.02770 R15 2.02201 0.00300 0.00000 0.00776 0.00776 2.02977 A1 2.09440 -0.00688 0.00000 -0.03938 -0.03938 2.05502 A2 2.09440 0.00281 0.00000 0.01610 0.01610 2.11050 A3 2.09440 0.00406 0.00000 0.02328 0.02328 2.11767 A4 1.91063 -0.00026 0.00000 0.00568 0.00568 1.91631 A5 1.91063 -0.00348 0.00000 -0.01644 -0.01667 1.89396 A6 1.91063 0.00803 0.00000 0.03962 0.03948 1.95012 A7 1.91063 0.00013 0.00000 -0.01717 -0.01725 1.89338 A8 1.91063 -0.00372 0.00000 -0.01747 -0.01773 1.89291 A9 1.91063 -0.00070 0.00000 0.00578 0.00579 1.91642 A10 1.91063 -0.00026 0.00000 0.00549 0.00550 1.91614 A11 1.91063 -0.00346 0.00000 -0.01613 -0.01637 1.89427 A12 1.91063 0.00798 0.00000 0.03937 0.03923 1.94986 A13 1.91063 0.00014 0.00000 -0.01694 -0.01701 1.89362 A14 1.91063 -0.00374 0.00000 -0.01784 -0.01809 1.89255 A15 1.91063 -0.00067 0.00000 0.00605 0.00605 1.91669 A16 2.09440 0.01564 0.00000 0.06666 0.06661 2.16100 A17 2.09440 -0.01228 0.00000 -0.05888 -0.05893 2.03546 A18 2.09440 -0.00336 0.00000 -0.00778 -0.00784 2.08655 A19 2.09440 0.00281 0.00000 0.01609 0.01609 2.11048 A20 2.09440 0.00407 0.00000 0.02330 0.02330 2.11770 A21 2.09440 -0.00688 0.00000 -0.03939 -0.03939 2.05500 A22 2.09440 0.01559 0.00000 0.06646 0.06641 2.16080 A23 2.09440 -0.00336 0.00000 -0.00785 -0.00791 2.08649 A24 2.09440 -0.01223 0.00000 -0.05862 -0.05867 2.03573 D1 0.00000 -0.00057 0.00000 -0.01745 -0.01761 -0.01762 D2 3.14159 -0.00003 0.00000 0.00281 0.00297 -3.13863 D3 3.14159 -0.00064 0.00000 -0.01913 -0.01930 3.12230 D4 0.00000 -0.00010 0.00000 0.00112 0.00129 0.00129 D5 3.12431 0.00003 0.00000 0.00301 0.00301 3.12732 D6 -1.06448 -0.00207 0.00000 -0.02424 -0.02426 -1.08874 D7 1.02992 -0.00012 0.00000 -0.00261 -0.00284 1.02708 D8 1.02992 0.00216 0.00000 0.03063 0.03065 1.06056 D9 3.12431 0.00006 0.00000 0.00338 0.00337 3.12769 D10 -1.06448 0.00201 0.00000 0.02501 0.02480 -1.03968 D11 -1.06448 0.00023 0.00000 0.00936 0.00959 -1.05489 D12 1.02992 -0.00187 0.00000 -0.01790 -0.01768 1.01223 D13 3.12431 0.00008 0.00000 0.00374 0.00374 3.12806 D14 -2.09160 -0.00018 0.00000 0.02046 0.02056 -2.07105 D15 1.04999 -0.00072 0.00000 0.00020 0.00052 1.05051 D16 0.00279 0.00214 0.00000 0.04098 0.04077 0.04356 D17 -3.13880 0.00160 0.00000 0.02073 0.02074 -3.11806 D18 2.09719 -0.00040 0.00000 0.01279 0.01257 2.10976 D19 -1.04441 -0.00095 0.00000 -0.00746 -0.00746 -1.05186 D20 2.09160 0.00016 0.00000 -0.02111 -0.02122 2.07039 D21 -1.04999 0.00069 0.00000 -0.00112 -0.00144 -1.05143 D22 -0.00279 -0.00213 0.00000 -0.04102 -0.04081 -0.04360 D23 3.13880 -0.00159 0.00000 -0.02103 -0.02104 3.11776 D24 -2.09719 0.00040 0.00000 -0.01306 -0.01284 -2.11003 D25 1.04441 0.00094 0.00000 0.00693 0.00693 1.05134 D26 0.00000 0.00056 0.00000 0.01702 0.01718 0.01718 D27 3.14159 0.00063 0.00000 0.01867 0.01883 -3.12276 D28 -3.14159 0.00002 0.00000 -0.00298 -0.00314 3.13845 D29 0.00000 0.00009 0.00000 -0.00133 -0.00149 -0.00149 Item Value Threshold Converged? Maximum Force 0.042710 0.000450 NO RMS Force 0.009076 0.000300 NO Maximum Displacement 0.113531 0.001800 NO RMS Displacement 0.033982 0.001200 NO Predicted change in Energy=-7.699939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545097 2.907040 -5.814133 2 1 0 -3.586116 2.820808 -6.057131 3 1 0 -2.124416 3.892747 -5.761573 4 6 0 -2.355754 0.420452 -5.622797 5 6 0 -2.206472 -0.287435 -4.246767 6 1 0 -3.400423 0.459799 -5.903394 7 1 0 -1.821222 -0.158664 -6.367819 8 1 0 -1.160517 -0.339517 -3.973054 9 1 0 -2.729018 0.298966 -3.498948 10 6 0 -2.765776 -1.699103 -4.277352 11 6 0 -2.045984 -2.776104 -4.054561 12 1 0 -3.808647 -1.798615 -4.514378 13 1 0 -1.002303 -2.702440 -3.818981 14 1 0 -2.479101 -3.756623 -4.103070 15 6 0 -1.813693 1.838745 -5.587347 16 1 0 -0.773767 1.950887 -5.343044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072476 0.000000 3 H 1.073012 1.836566 0.000000 4 C 2.501116 2.732058 3.482759 0.000000 5 C 3.574350 3.852533 4.446943 1.554622 0.000000 6 H 2.593943 2.373284 3.665166 1.082413 2.174464 7 H 3.198297 3.476870 4.107724 1.084508 2.159598 8 H 3.980800 4.496061 4.694674 2.174350 1.082428 9 H 3.492271 3.693048 4.289554 2.159819 1.084506 10 C 4.860757 4.926476 5.820915 2.543788 1.518738 11 C 5.970204 6.140661 6.884302 3.573975 2.501234 12 H 5.042729 4.875313 6.064960 2.874674 2.218614 13 H 6.150376 6.495512 6.966298 3.852018 2.732265 14 H 6.880153 6.950283 7.835133 4.446656 3.482850 15 C 1.314397 2.080055 2.084666 1.518763 2.544027 16 H 2.067308 3.029189 2.402132 2.218822 2.874814 6 7 8 9 10 6 H 0.000000 7 H 1.758427 0.000000 8 H 3.063054 2.490810 0.000000 9 H 2.501602 3.043672 1.758588 0.000000 10 C 2.776266 2.763184 2.125541 2.144656 0.000000 11 C 3.965319 3.500382 2.593771 3.198640 1.314407 12 H 2.682620 3.174042 3.071578 2.568374 1.074088 13 H 4.482802 3.692966 2.373220 3.477414 2.080054 14 H 4.676347 4.302000 3.664994 4.107947 2.084693 15 C 2.125815 2.144489 2.788800 2.751390 3.890876 16 H 3.071914 2.568565 2.696739 3.154764 4.292578 11 12 13 14 15 11 C 0.000000 12 H 2.067340 0.000000 13 H 1.072471 3.029198 0.000000 14 H 1.073015 2.402221 1.836556 0.000000 15 C 4.868287 4.285031 4.940428 5.827005 0.000000 16 H 5.061933 4.894482 4.901882 6.084519 1.074106 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.972550 0.214058 -0.153759 2 1 0 -2.972103 1.285305 -0.205087 3 1 0 -3.887206 -0.296757 -0.385759 4 6 0 -0.557355 0.216955 0.496171 5 6 0 0.558033 -0.230973 -0.489791 6 1 0 -0.687907 1.289946 0.439044 7 1 0 -0.249148 -0.038715 1.504039 8 1 0 0.698410 -1.302125 -0.422114 9 1 0 0.243865 0.011766 -1.499014 10 6 0 1.882511 0.447142 -0.185683 11 6 0 2.975407 -0.200469 0.151725 12 1 0 1.897450 1.519809 -0.238851 13 1 0 2.984460 -1.271067 0.214431 14 1 0 3.886436 0.320672 0.374883 15 6 0 -1.886569 -0.446585 0.180662 16 1 0 -1.911112 -1.519597 0.222480 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2257543 1.3501660 1.3290023 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 212.6843110732 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) = -231.691935127 A.U. after 11 cycles Convg = 0.2139D-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 0.001574850 0.000021259 0.000777103 2 1 -0.001586983 0.002744489 -0.000446703 3 1 -0.001902293 0.000937411 -0.000901918 4 6 0.004632105 0.004978143 0.002364157 5 6 -0.004634812 -0.004936709 -0.002353256 6 1 -0.001368144 -0.002598534 -0.000644373 7 1 -0.000487641 -0.000761068 -0.000615380 8 1 0.001387854 0.002706684 0.000692834 9 1 0.000387130 0.000673789 0.000585742 10 6 0.002391064 0.005727035 -0.001183590 11 6 -0.001584178 0.000014189 -0.000774789 12 1 -0.002030688 0.001578753 -0.000200660 13 1 0.001558540 -0.002762402 0.000444292 14 1 0.001897347 -0.000955495 0.000879703 15 6 -0.002274221 -0.005806844 0.001157772 16 1 0.002040072 -0.001560699 0.000219066 ------------------------------------------------------------------- Cartesian Forces: Max 0.005806844 RMS 0.002304358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004173701 RMS 0.001713370 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= -7.80D-03 DEPred=-7.70D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9554D-01 Trust test= 1.01D+00 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01256 Eigenvalues --- 0.02681 0.02681 0.02681 0.02689 0.04083 Eigenvalues --- 0.04087 0.05297 0.05345 0.09036 0.09053 Eigenvalues --- 0.12645 0.12795 0.14604 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16027 0.20846 0.21993 Eigenvalues --- 0.22000 0.22793 0.27658 0.28519 0.28867 Eigenvalues --- 0.36683 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37427 Eigenvalues --- 0.53930 0.61174 RFO step: Lambda=-1.11805812D-03 EMin= 2.36823985D-03 Quartic linear search produced a step of 0.04633. Iteration 1 RMS(Cart)= 0.03032596 RMS(Int)= 0.00046529 Iteration 2 RMS(Cart)= 0.00056212 RMS(Int)= 0.00003913 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02669 0.00142 0.00022 0.00406 0.00428 2.03096 R2 2.02770 0.00007 0.00026 0.00030 0.00056 2.02826 R3 2.48385 0.00417 -0.00357 0.00664 0.00307 2.48692 R4 2.93781 -0.00268 0.00128 -0.00935 -0.00807 2.92974 R5 2.04546 0.00139 0.00109 0.00431 0.00539 2.05086 R6 2.04942 0.00059 0.00127 0.00212 0.00339 2.05282 R7 2.87005 -0.00417 -0.00186 -0.01587 -0.01773 2.85232 R8 2.04549 0.00139 0.00109 0.00429 0.00537 2.05087 R9 2.04942 0.00058 0.00127 0.00210 0.00337 2.05279 R10 2.87000 -0.00415 -0.00186 -0.01581 -0.01767 2.85233 R11 2.48387 0.00415 -0.00357 0.00660 0.00303 2.48690 R12 2.02973 0.00187 0.00036 0.00537 0.00573 2.03546 R13 2.02668 0.00142 0.00022 0.00407 0.00429 2.03096 R14 2.02770 0.00007 0.00026 0.00029 0.00055 2.02826 R15 2.02977 0.00186 0.00036 0.00535 0.00571 2.03547 A1 2.05502 -0.00347 -0.00182 -0.02299 -0.02483 2.03018 A2 2.11050 0.00234 0.00075 0.01539 0.01612 2.12661 A3 2.11767 0.00113 0.00108 0.00762 0.00868 2.12636 A4 1.91631 -0.00075 0.00026 -0.00748 -0.00724 1.90907 A5 1.89396 0.00071 -0.00077 -0.00176 -0.00256 1.89140 A6 1.95012 -0.00204 0.00183 -0.00697 -0.00513 1.94498 A7 1.89338 -0.00091 -0.00080 -0.01133 -0.01223 1.88115 A8 1.89291 0.00248 -0.00082 0.02476 0.02393 1.91684 A9 1.91642 0.00052 0.00027 0.00244 0.00269 1.91911 A10 1.91614 -0.00075 0.00026 -0.00746 -0.00722 1.90892 A11 1.89427 0.00072 -0.00076 -0.00175 -0.00254 1.89173 A12 1.94986 -0.00204 0.00182 -0.00698 -0.00516 1.94471 A13 1.89362 -0.00091 -0.00079 -0.01132 -0.01221 1.88141 A14 1.89255 0.00249 -0.00084 0.02496 0.02411 1.91666 A15 1.91669 0.00050 0.00028 0.00221 0.00247 1.91916 A16 2.16100 0.00285 0.00309 0.01452 0.01755 2.17856 A17 2.03546 -0.00319 -0.00273 -0.01886 -0.02163 2.01383 A18 2.08655 0.00034 -0.00036 0.00466 0.00425 2.09080 A19 2.11048 0.00234 0.00075 0.01540 0.01613 2.12661 A20 2.11770 0.00113 0.00108 0.00759 0.00866 2.12636 A21 2.05500 -0.00347 -0.00182 -0.02298 -0.02482 2.03018 A22 2.16080 0.00287 0.00308 0.01460 0.01762 2.17842 A23 2.08649 0.00034 -0.00037 0.00466 0.00425 2.09073 A24 2.03573 -0.00320 -0.00272 -0.01893 -0.02170 2.01403 D1 -0.01762 0.00016 -0.00082 0.01197 0.01122 -0.00640 D2 -3.13863 -0.00005 0.00014 -0.00746 -0.00739 3.13717 D3 3.12230 0.00045 -0.00089 0.02275 0.02192 -3.13897 D4 0.00129 0.00024 0.00006 0.00332 0.00331 0.00460 D5 3.12732 0.00004 0.00014 0.01074 0.01088 3.13820 D6 -1.08874 -0.00107 -0.00112 -0.00827 -0.00936 -1.09810 D7 1.02708 -0.00125 -0.00013 -0.01110 -0.01121 1.01587 D8 1.06056 0.00116 0.00142 0.02977 0.03116 1.09172 D9 3.12769 0.00005 0.00016 0.01077 0.01092 3.13861 D10 -1.03968 -0.00014 0.00115 0.00794 0.00907 -1.03061 D11 -1.05489 0.00133 0.00044 0.03232 0.03274 -1.02215 D12 1.01223 0.00022 -0.00082 0.01331 0.01251 1.02474 D13 3.12806 0.00003 0.00017 0.01048 0.01065 3.13871 D14 -2.07105 0.00020 0.00095 0.03108 0.03208 -2.03897 D15 1.05051 0.00044 0.00002 0.05023 0.05021 1.10073 D16 0.04356 -0.00036 0.00189 0.03388 0.03579 0.07936 D17 -3.11806 -0.00012 0.00096 0.05303 0.05393 -3.06413 D18 2.10976 0.00030 0.00058 0.03619 0.03684 2.14659 D19 -1.05186 0.00054 -0.00035 0.05535 0.05497 -0.99689 D20 2.07039 -0.00021 -0.00098 -0.03219 -0.03322 2.03717 D21 -1.05143 -0.00044 -0.00007 -0.05094 -0.05096 -1.10240 D22 -0.04360 0.00036 -0.00189 -0.03514 -0.03705 -0.08066 D23 3.11776 0.00012 -0.00097 -0.05388 -0.05480 3.06296 D24 -2.11003 -0.00030 -0.00059 -0.03746 -0.03811 -2.14814 D25 1.05134 -0.00054 0.00032 -0.05620 -0.05585 0.99548 D26 0.01718 -0.00015 0.00080 -0.01159 -0.01086 0.00632 D27 -3.12276 -0.00043 0.00087 -0.02223 -0.02142 3.13900 D28 3.13845 0.00005 -0.00015 0.00743 0.00735 -3.13738 D29 -0.00149 -0.00023 -0.00007 -0.00321 -0.00321 -0.00470 Item Value Threshold Converged? Maximum Force 0.004174 0.000450 NO RMS Force 0.001713 0.000300 NO Maximum Displacement 0.097236 0.001800 NO RMS Displacement 0.030390 0.001200 NO Predicted change in Energy=-6.052984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.541654 2.904254 -5.798822 2 1 0 -3.591547 2.850497 -6.022195 3 1 0 -2.112200 3.887290 -5.764139 4 6 0 -2.352364 0.411834 -5.624784 5 6 0 -2.221719 -0.278019 -4.242530 6 1 0 -3.394766 0.418891 -5.926696 7 1 0 -1.799862 -0.174411 -6.353558 8 1 0 -1.178840 -0.288062 -3.942332 9 1 0 -2.771595 0.309638 -3.512925 10 6 0 -2.757736 -1.688589 -4.277493 11 6 0 -2.038558 -2.771129 -4.070668 12 1 0 -3.809491 -1.777691 -4.492096 13 1 0 -0.987871 -2.720390 -3.850340 14 1 0 -2.470783 -3.752966 -4.104807 15 6 0 -1.820118 1.823810 -5.589198 16 1 0 -0.769200 1.915987 -5.371768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074738 0.000000 3 H 1.073309 1.824828 0.000000 4 C 2.505649 2.764161 3.486530 0.000000 5 C 3.556862 3.851136 4.435886 1.550352 0.000000 6 H 2.630815 2.441424 3.701512 1.085266 2.167519 7 H 3.214991 3.531290 4.116113 1.086303 2.155259 8 H 3.936331 4.471861 4.650130 2.167408 1.085273 9 H 3.465578 3.663977 4.278126 2.155492 1.086291 10 C 4.843072 4.933815 5.806657 2.528102 1.509386 11 C 5.953957 6.150034 6.870794 3.555982 2.505730 12 H 5.023501 4.879429 6.049041 2.863603 2.198254 13 H 6.152028 6.521570 6.970522 3.849847 2.764303 14 H 6.869737 6.966937 7.826588 4.435077 3.486583 15 C 1.316022 2.092734 2.091378 1.509380 2.528336 16 H 2.073798 3.043355 2.417362 2.198386 2.863329 6 7 8 9 10 6 H 0.000000 7 H 1.754405 0.000000 8 H 3.057419 2.492508 0.000000 9 H 2.495309 3.041014 1.754567 0.000000 10 C 2.750845 2.742318 2.136989 2.139549 0.000000 11 C 3.931967 3.465763 2.630819 3.215516 1.316011 12 H 2.656134 3.173982 3.072713 2.528429 1.077118 13 H 4.467604 3.661617 2.441546 3.532222 2.092725 14 H 4.645149 4.279377 3.701496 4.116499 2.091367 15 C 2.137106 2.139520 2.753799 2.740244 3.864796 16 H 3.072920 2.529020 2.658745 3.169423 4.259658 11 12 13 14 15 11 C 0.000000 12 H 2.073819 0.000000 13 H 1.074739 3.043366 0.000000 14 H 1.073307 2.417404 1.824828 0.000000 15 C 4.844287 4.258175 4.936195 5.807514 0.000000 16 H 5.027245 4.864201 4.884522 6.052900 1.077126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.965624 0.212157 -0.148671 2 1 0 -2.990260 1.286003 -0.184873 3 1 0 -3.883897 -0.293012 -0.380122 4 6 0 -0.548633 0.193371 0.511691 5 6 0 0.548999 -0.196661 -0.511378 6 1 0 -0.656053 1.273143 0.530575 7 1 0 -0.225433 -0.125178 1.498668 8 1 0 0.658699 -1.276252 -0.527642 9 1 0 0.224739 0.119034 -1.498910 10 6 0 1.871687 0.447034 -0.173148 11 6 0 2.965923 -0.208945 0.149691 12 1 0 1.883334 1.523560 -0.206889 13 1 0 2.992442 -1.282607 0.189821 14 1 0 3.883226 0.298686 0.379590 15 6 0 -1.872466 -0.446928 0.171526 16 1 0 -1.886120 -1.523550 0.201512 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1429103 1.3582619 1.3395349 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 213.0006806669 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) = -231.692496968 A.U. after 11 cycles Convg = 0.2589D-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 0.000098676 0.000111334 -0.000097188 2 1 0.000098772 -0.000019693 0.000008827 3 1 -0.000129694 0.000108685 0.000461337 4 6 -0.000579453 0.000627310 -0.000317355 5 6 0.000613387 -0.000660974 0.000291145 6 1 0.000351722 -0.000195858 -0.000163304 7 1 -0.000236955 0.000402866 0.000203506 8 1 -0.000361773 0.000241391 0.000192527 9 1 0.000221471 -0.000409330 -0.000212933 10 6 -0.000474306 0.000729397 0.001257799 11 6 -0.000087425 -0.000112048 0.000092749 12 1 0.000177597 -0.000295521 -0.000158223 13 1 -0.000100084 0.000020754 0.000001948 14 1 0.000128507 -0.000109655 -0.000465055 15 6 0.000464119 -0.000718635 -0.001257957 16 1 -0.000184559 0.000279978 0.000162175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257957 RMS 0.000412512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001166622 RMS 0.000252413 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 1 2 3 DE= -5.62D-04 DEPred=-6.05D-04 R= 9.28D-01 SS= 1.41D+00 RLast= 1.87D-01 DXNew= 8.4853D-01 5.6087D-01 Trust test= 9.28D-01 RLast= 1.87D-01 DXMaxT set to 5.61D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01262 0.01332 Eigenvalues --- 0.02681 0.02682 0.02682 0.02770 0.04002 Eigenvalues --- 0.04085 0.05243 0.05368 0.08974 0.09089 Eigenvalues --- 0.12526 0.12628 0.14715 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16131 0.20665 0.21960 Eigenvalues --- 0.22000 0.22761 0.27397 0.28519 0.29449 Eigenvalues --- 0.37017 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37271 0.37455 Eigenvalues --- 0.53930 0.61102 RFO step: Lambda=-1.01318478D-04 EMin= 2.36802957D-03 Quartic linear search produced a step of -0.03266. Iteration 1 RMS(Cart)= 0.01556524 RMS(Int)= 0.00011574 Iteration 2 RMS(Cart)= 0.00020184 RMS(Int)= 0.00003172 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03096 -0.00010 -0.00014 0.00019 0.00005 2.03101 R2 2.02826 0.00006 -0.00002 0.00020 0.00019 2.02844 R3 2.48692 0.00007 -0.00010 0.00072 0.00062 2.48754 R4 2.92974 0.00117 0.00026 0.00300 0.00327 2.93301 R5 2.05086 -0.00029 -0.00018 -0.00026 -0.00044 2.05042 R6 2.05282 -0.00047 -0.00011 -0.00096 -0.00108 2.05174 R7 2.85232 -0.00012 0.00058 -0.00218 -0.00160 2.85072 R8 2.05087 -0.00030 -0.00018 -0.00027 -0.00045 2.05042 R9 2.05279 -0.00048 -0.00011 -0.00097 -0.00108 2.05171 R10 2.85233 -0.00011 0.00058 -0.00214 -0.00156 2.85077 R11 2.48690 0.00007 -0.00010 0.00073 0.00063 2.48753 R12 2.03546 -0.00012 -0.00019 0.00029 0.00010 2.03556 R13 2.03096 -0.00010 -0.00014 0.00020 0.00006 2.03102 R14 2.02826 0.00006 -0.00002 0.00021 0.00019 2.02844 R15 2.03547 -0.00012 -0.00019 0.00027 0.00008 2.03555 A1 2.03018 -0.00003 0.00081 -0.00267 -0.00189 2.02830 A2 2.12661 -0.00007 -0.00053 0.00126 0.00071 2.12732 A3 2.12636 0.00010 -0.00028 0.00151 0.00120 2.12756 A4 1.90907 0.00000 0.00024 0.00049 0.00073 1.90980 A5 1.89140 0.00012 0.00008 0.00012 0.00021 1.89161 A6 1.94498 0.00010 0.00017 0.00016 0.00032 1.94530 A7 1.88115 -0.00010 0.00040 -0.00316 -0.00275 1.87840 A8 1.91684 0.00011 -0.00078 0.00463 0.00385 1.92068 A9 1.91911 -0.00023 -0.00009 -0.00242 -0.00251 1.91660 A10 1.90892 0.00000 0.00024 0.00060 0.00083 1.90975 A11 1.89173 0.00010 0.00008 -0.00008 0.00000 1.89173 A12 1.94471 0.00012 0.00017 0.00029 0.00046 1.94516 A13 1.88141 -0.00011 0.00040 -0.00334 -0.00293 1.87848 A14 1.91666 0.00011 -0.00079 0.00483 0.00404 1.92070 A15 1.91916 -0.00023 -0.00008 -0.00249 -0.00257 1.91658 A16 2.17856 0.00003 -0.00057 0.00180 0.00112 2.17968 A17 2.01383 0.00028 0.00071 -0.00040 0.00020 2.01403 A18 2.09080 -0.00032 -0.00014 -0.00144 -0.00168 2.08911 A19 2.12661 -0.00007 -0.00053 0.00126 0.00071 2.12732 A20 2.12636 0.00010 -0.00028 0.00151 0.00120 2.12755 A21 2.03018 -0.00003 0.00081 -0.00267 -0.00189 2.02830 A22 2.17842 0.00006 -0.00058 0.00192 0.00124 2.17966 A23 2.09073 -0.00032 -0.00014 -0.00140 -0.00164 2.08909 A24 2.01403 0.00026 0.00071 -0.00056 0.00005 2.01407 D1 -0.00640 -0.00021 -0.00037 -0.01400 -0.01436 -0.02075 D2 3.13717 0.00018 0.00024 0.01367 0.01390 -3.13211 D3 -3.13897 -0.00061 -0.00072 -0.02744 -0.02815 3.11607 D4 0.00460 -0.00022 -0.00011 0.00023 0.00011 0.00471 D5 3.13820 0.00002 -0.00036 0.00506 0.00470 -3.14028 D6 -1.09810 -0.00005 0.00031 0.00135 0.00165 -1.09645 D7 1.01587 -0.00019 0.00037 -0.00162 -0.00126 1.01461 D8 1.09172 0.00007 -0.00102 0.00849 0.00747 1.09919 D9 3.13861 0.00000 -0.00036 0.00478 0.00442 -3.14015 D10 -1.03061 -0.00014 -0.00030 0.00181 0.00151 -1.02909 D11 -1.02215 0.00022 -0.00107 0.01132 0.01025 -1.01190 D12 1.02474 0.00015 -0.00041 0.00761 0.00720 1.03194 D13 3.13871 0.00000 -0.00035 0.00464 0.00429 -3.14018 D14 -2.03897 0.00021 -0.00105 0.03460 0.03355 -2.00542 D15 1.10073 -0.00017 -0.00164 0.00802 0.00637 1.10710 D16 0.07936 0.00035 -0.00117 0.03847 0.03731 0.11666 D17 -3.06413 -0.00003 -0.00176 0.01189 0.01013 -3.05400 D18 2.14659 0.00015 -0.00120 0.03595 0.03475 2.18134 D19 -0.99689 -0.00023 -0.00180 0.00937 0.00757 -0.98932 D20 2.03717 -0.00020 0.00108 -0.03372 -0.03264 2.00453 D21 -1.10240 0.00018 0.00166 -0.00718 -0.00551 -1.10790 D22 -0.08066 -0.00035 0.00121 -0.03795 -0.03675 -0.11741 D23 3.06296 0.00002 0.00179 -0.01141 -0.00962 3.05334 D24 -2.14814 -0.00015 0.00124 -0.03529 -0.03405 -2.18219 D25 0.99548 0.00023 0.00182 -0.00875 -0.00692 0.98856 D26 0.00632 0.00022 0.00035 0.01433 0.01468 0.02100 D27 3.13900 0.00061 0.00070 0.02756 0.02825 -3.11593 D28 -3.13738 -0.00017 -0.00024 -0.01330 -0.01354 3.13227 D29 -0.00470 0.00022 0.00010 -0.00007 0.00004 -0.00466 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.035952 0.001800 NO RMS Displacement 0.015620 0.001200 NO Predicted change in Energy=-5.181064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538472 2.898637 -5.795481 2 1 0 -3.591455 2.848466 -6.004839 3 1 0 -2.111329 3.882127 -5.745506 4 6 0 -2.349976 0.405281 -5.629465 5 6 0 -2.228897 -0.271270 -4.237858 6 1 0 -3.389445 0.407070 -5.940587 7 1 0 -1.792742 -0.187837 -6.348158 8 1 0 -1.189588 -0.271845 -3.926189 9 1 0 -2.787305 0.320958 -3.519367 10 6 0 -2.762307 -1.682170 -4.262109 11 6 0 -2.037305 -2.764513 -4.073257 12 1 0 -3.813443 -1.774988 -4.478427 13 1 0 -0.984390 -2.713160 -3.863833 14 1 0 -2.463227 -3.748500 -4.123832 15 6 0 -1.814825 1.815507 -5.605902 16 1 0 -0.763599 1.907180 -5.389540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074766 0.000000 3 H 1.073407 1.823865 0.000000 4 C 2.505975 2.766104 3.486958 0.000000 5 C 3.545467 3.835563 4.420128 1.552080 0.000000 6 H 2.636876 2.450582 3.707783 1.085033 2.169402 7 H 3.223024 3.545755 4.126657 1.085734 2.156515 8 H 3.919910 4.452651 4.627635 2.169366 1.085035 9 H 3.447759 3.634904 4.253770 2.156590 1.085718 10 C 4.835816 4.924557 5.795312 2.529255 1.508560 11 C 5.940411 6.136116 6.854175 3.545016 2.506005 12 H 5.020254 4.873966 6.041989 2.867089 2.197687 13 H 6.135038 6.504797 6.950431 3.834965 2.766138 14 H 6.854524 6.952054 7.808978 4.419690 3.486982 15 C 1.316349 2.093459 2.092444 1.508535 2.529356 16 H 2.073150 3.043253 2.417334 2.197694 2.866900 6 7 8 9 10 6 H 0.000000 7 H 1.751997 0.000000 8 H 3.059101 2.497355 0.000000 9 H 2.496457 3.041396 1.752033 0.000000 10 C 2.752366 2.743116 2.138996 2.136542 0.000000 11 C 3.920987 3.445902 2.636976 3.223263 1.316343 12 H 2.660651 3.177763 3.073926 2.523043 1.077170 13 H 4.453430 3.633532 2.450717 3.546129 2.093455 14 H 4.628957 4.251529 3.707877 4.126851 2.092437 15 C 2.138957 2.136544 2.751254 2.744636 3.864874 16 H 3.073932 2.523328 2.659138 3.179471 4.260208 11 12 13 14 15 11 C 0.000000 12 H 2.073159 0.000000 13 H 1.074768 3.043260 0.000000 14 H 1.073406 2.417348 1.823867 0.000000 15 C 4.834778 4.261142 4.922728 5.794406 0.000000 16 H 5.017932 4.867242 4.870737 6.039659 1.077169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958906 0.215723 -0.146641 2 1 0 -2.981548 1.290105 -0.164338 3 1 0 -3.872771 -0.282168 -0.409617 4 6 0 -0.544514 0.176985 0.523528 5 6 0 0.544576 -0.175576 -0.524583 6 1 0 -0.649094 1.255127 0.586519 7 1 0 -0.213113 -0.178431 1.494441 8 1 0 0.648182 -1.253761 -0.588494 9 1 0 0.213949 0.181091 -1.495283 10 6 0 1.871079 0.451550 -0.174077 11 6 0 2.958412 -0.217058 0.147528 12 1 0 1.886574 1.528606 -0.171547 13 1 0 2.979956 -1.291472 0.164777 14 1 0 3.872558 0.279799 0.411477 15 6 0 -1.870597 -0.451653 0.174246 16 1 0 -1.884993 -1.528724 0.172054 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9408270 1.3624278 1.3451563 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 213.0647589584 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) = -231.692514914 A.U. after 10 cycles Convg = 0.7508D-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 -0.000108510 -0.000080834 0.000437588 2 1 0.000132182 -0.000201682 -0.000215121 3 1 0.000206357 -0.000084452 -0.000303843 4 6 -0.000197542 -0.000399258 -0.001227725 5 6 0.000198431 0.000375734 0.001212078 6 1 0.000137553 0.000165656 0.000099874 7 1 -0.000052279 -0.000240818 0.000153853 8 1 -0.000139997 -0.000174850 -0.000098050 9 1 0.000063998 0.000259807 -0.000148378 10 6 0.000206313 -0.000394722 -0.001326207 11 6 0.000111983 0.000079688 -0.000425368 12 1 0.000057155 -0.000126505 0.000488623 13 1 -0.000132164 0.000200992 0.000209379 14 1 -0.000206478 0.000083224 0.000303918 15 6 -0.000221410 0.000417913 0.001334040 16 1 -0.000055593 0.000120108 -0.000494661 ------------------------------------------------------------------- Cartesian Forces: Max 0.001334040 RMS 0.000433734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000484893 RMS 0.000213959 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 1 2 3 4 DE= -1.79D-05 DEPred=-5.18D-05 R= 3.46D-01 Trust test= 3.46D-01 RLast= 1.02D-01 DXMaxT set to 5.61D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00204 0.00237 0.00237 0.01262 0.01734 Eigenvalues --- 0.02614 0.02681 0.02681 0.03510 0.04074 Eigenvalues --- 0.04359 0.05280 0.05365 0.08982 0.09142 Eigenvalues --- 0.12635 0.13079 0.14762 0.15996 0.16000 Eigenvalues --- 0.16000 0.16009 0.16103 0.20309 0.21954 Eigenvalues --- 0.22001 0.23279 0.27254 0.28519 0.29388 Eigenvalues --- 0.36976 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37259 0.37377 Eigenvalues --- 0.53930 0.60998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.75118529D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60647 0.39353 Iteration 1 RMS(Cart)= 0.00401585 RMS(Int)= 0.00001971 Iteration 2 RMS(Cart)= 0.00002275 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03101 -0.00008 -0.00002 -0.00020 -0.00022 2.03079 R2 2.02844 -0.00001 -0.00007 0.00007 0.00000 2.02844 R3 2.48754 -0.00042 -0.00024 -0.00029 -0.00053 2.48701 R4 2.93301 0.00007 -0.00129 0.00206 0.00078 2.93379 R5 2.05042 -0.00016 0.00017 -0.00060 -0.00043 2.04999 R6 2.05174 0.00000 0.00042 -0.00061 -0.00019 2.05155 R7 2.85072 0.00016 0.00063 -0.00008 0.00055 2.85127 R8 2.05042 -0.00016 0.00018 -0.00061 -0.00043 2.04999 R9 2.05171 0.00001 0.00043 -0.00060 -0.00018 2.05153 R10 2.85077 0.00015 0.00061 -0.00008 0.00054 2.85130 R11 2.48753 -0.00041 -0.00025 -0.00027 -0.00052 2.48701 R12 2.03556 -0.00014 -0.00004 -0.00032 -0.00036 2.03520 R13 2.03102 -0.00008 -0.00002 -0.00020 -0.00023 2.03079 R14 2.02844 -0.00001 -0.00007 0.00007 0.00000 2.02844 R15 2.03555 -0.00014 -0.00003 -0.00033 -0.00036 2.03520 A1 2.02830 0.00024 0.00074 0.00052 0.00126 2.02955 A2 2.12732 -0.00016 -0.00028 -0.00062 -0.00090 2.12642 A3 2.12756 -0.00008 -0.00047 0.00012 -0.00036 2.12720 A4 1.90980 0.00019 -0.00029 0.00047 0.00019 1.90999 A5 1.89161 -0.00006 -0.00008 -0.00009 -0.00017 1.89144 A6 1.94530 -0.00048 -0.00013 -0.00118 -0.00131 1.94400 A7 1.87840 -0.00001 0.00108 -0.00044 0.00065 1.87905 A8 1.92068 -0.00001 -0.00151 0.00041 -0.00110 1.91958 A9 1.91660 0.00040 0.00099 0.00084 0.00183 1.91843 A10 1.90975 0.00019 -0.00033 0.00057 0.00024 1.90999 A11 1.89173 -0.00008 0.00000 -0.00028 -0.00028 1.89145 A12 1.94516 -0.00047 -0.00018 -0.00104 -0.00122 1.94394 A13 1.87848 -0.00002 0.00115 -0.00058 0.00057 1.87905 A14 1.92070 -0.00002 -0.00159 0.00052 -0.00107 1.91964 A15 1.91658 0.00040 0.00101 0.00081 0.00182 1.91841 A16 2.17968 -0.00021 -0.00044 -0.00031 -0.00073 2.17895 A17 2.01403 0.00027 -0.00008 0.00157 0.00151 2.01554 A18 2.08911 -0.00006 0.00066 -0.00123 -0.00055 2.08857 A19 2.12732 -0.00016 -0.00028 -0.00062 -0.00090 2.12642 A20 2.12755 -0.00008 -0.00047 0.00012 -0.00035 2.12720 A21 2.02830 0.00024 0.00074 0.00052 0.00126 2.02956 A22 2.17966 -0.00020 -0.00049 -0.00023 -0.00070 2.17897 A23 2.08909 -0.00006 0.00065 -0.00120 -0.00053 2.08856 A24 2.01407 0.00026 -0.00002 0.00146 0.00146 2.01553 D1 -0.02075 -0.00003 0.00565 -0.00423 0.00141 -0.01934 D2 -3.13211 -0.00039 -0.00547 -0.00545 -0.01091 3.14016 D3 3.11607 0.00047 0.01108 -0.00047 0.01060 3.12667 D4 0.00471 0.00012 -0.00004 -0.00169 -0.00173 0.00299 D5 -3.14028 0.00000 -0.00185 0.00122 -0.00063 -3.14091 D6 -1.09645 0.00004 -0.00065 0.00069 0.00004 -1.09641 D7 1.01461 0.00020 0.00049 0.00086 0.00136 1.01597 D8 1.09919 -0.00005 -0.00294 0.00153 -0.00141 1.09779 D9 -3.14015 -0.00001 -0.00174 0.00100 -0.00074 -3.14090 D10 -1.02909 0.00015 -0.00060 0.00117 0.00058 -1.02852 D11 -1.01190 -0.00021 -0.00403 0.00129 -0.00275 -1.01464 D12 1.03194 -0.00017 -0.00283 0.00075 -0.00208 1.02986 D13 -3.14018 -0.00001 -0.00169 0.00093 -0.00076 -3.14095 D14 -2.00542 -0.00015 -0.01320 0.01602 0.00281 -2.00261 D15 1.10710 0.00018 -0.00251 0.01714 0.01464 1.12174 D16 0.11666 -0.00025 -0.01468 0.01611 0.00142 0.11808 D17 -3.05400 0.00009 -0.00399 0.01723 0.01325 -3.04075 D18 2.18134 -0.00003 -0.01367 0.01633 0.00266 2.18400 D19 -0.98932 0.00031 -0.00298 0.01746 0.01449 -0.97484 D20 2.00453 0.00016 0.01284 -0.01496 -0.00212 2.00241 D21 -1.10790 -0.00018 0.00217 -0.01611 -0.01395 -1.12186 D22 -0.11741 0.00024 0.01446 -0.01535 -0.00088 -0.11829 D23 3.05334 -0.00009 0.00379 -0.01650 -0.01271 3.04063 D24 -2.18219 0.00003 0.01340 -0.01545 -0.00204 -2.18423 D25 0.98856 -0.00030 0.00272 -0.01660 -0.01388 0.97469 D26 0.02100 0.00003 -0.00578 0.00428 -0.00149 0.01951 D27 -3.11593 -0.00047 -0.01112 0.00052 -0.01059 -3.12652 D28 3.13227 0.00038 0.00533 0.00552 0.01084 -3.14008 D29 -0.00466 -0.00012 -0.00002 0.00176 0.00174 -0.00293 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.012911 0.001800 NO RMS Displacement 0.004019 0.001200 NO Predicted change in Energy=-1.980384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539324 2.898182 -5.791217 2 1 0 -3.592045 2.845559 -6.000681 3 1 0 -2.111824 3.881843 -5.748140 4 6 0 -2.347623 0.405182 -5.630127 5 6 0 -2.230388 -0.271263 -4.237679 6 1 0 -3.386023 0.407462 -5.944020 7 1 0 -1.788165 -0.187998 -6.346888 8 1 0 -1.192083 -0.272926 -3.923471 9 1 0 -2.790424 0.321516 -3.521051 10 6 0 -2.763150 -1.682651 -4.265211 11 6 0 -2.037275 -2.764183 -4.076991 12 1 0 -3.815922 -1.776564 -4.471949 13 1 0 -0.984637 -2.710972 -3.867249 14 1 0 -2.464169 -3.748092 -4.120409 15 6 0 -1.814058 1.816255 -5.602897 16 1 0 -0.761195 1.909593 -5.396372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074647 0.000000 3 H 1.073406 1.824477 0.000000 4 C 2.505543 2.764296 3.486645 0.000000 5 C 3.543205 3.831039 4.420841 1.552493 0.000000 6 H 2.635134 2.447441 3.705843 1.084808 2.169737 7 H 3.224518 3.546309 4.126362 1.085635 2.156678 8 H 3.919114 4.449670 4.630058 2.169741 1.084808 9 H 3.443241 3.627940 4.253980 2.156681 1.085625 10 C 4.833510 4.919716 5.795420 2.528776 1.508844 11 C 5.937424 6.130832 6.853317 3.543081 2.505547 12 H 5.022292 4.873516 6.045674 2.873551 2.198802 13 H 6.130360 6.498088 6.947914 3.830912 2.764290 14 H 6.853481 6.948651 7.809581 4.420692 3.486652 15 C 1.316070 2.092590 2.091987 1.508827 2.528811 16 H 2.072426 3.042191 2.416135 2.198782 2.873540 6 7 8 9 10 6 H 0.000000 7 H 1.752149 0.000000 8 H 3.059235 2.497094 0.000000 9 H 2.496578 3.041296 1.752141 0.000000 10 C 2.752262 2.741891 2.138309 2.138037 0.000000 11 C 3.919726 3.442560 2.635201 3.224569 1.316068 12 H 2.668665 3.186022 3.073481 2.521466 1.076981 13 H 4.450198 3.627625 2.447502 3.546365 2.092589 14 H 4.630766 4.253052 3.705909 4.126425 2.091985 15 C 2.138255 2.138043 2.751727 2.742556 3.864263 16 H 3.073440 2.521514 2.668049 3.186939 4.265157 11 12 13 14 15 11 C 0.000000 12 H 2.072431 0.000000 13 H 1.074648 3.042196 0.000000 14 H 1.073405 2.416141 1.824478 0.000000 15 C 4.833077 4.265542 4.918964 5.795030 0.000000 16 H 5.021287 4.875824 4.872142 6.044633 1.076979 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.957116 0.218166 -0.146672 2 1 0 -2.977007 1.292596 -0.155106 3 1 0 -3.873780 -0.276281 -0.406381 4 6 0 -0.544141 0.170992 0.526434 5 6 0 0.544149 -0.170326 -0.526827 6 1 0 -0.649548 1.248124 0.600490 7 1 0 -0.211467 -0.194628 1.493002 8 1 0 0.649074 -1.247470 -0.601388 9 1 0 0.211811 0.195913 -1.493265 10 6 0 1.870608 0.453531 -0.169169 11 6 0 2.956923 -0.218808 0.146921 12 1 0 1.890692 1.530323 -0.167180 13 1 0 2.976348 -1.293252 0.154896 14 1 0 3.873714 0.275130 0.407150 15 6 0 -1.870397 -0.453569 0.169322 16 1 0 -1.890004 -1.530369 0.167730 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9203214 1.3633193 1.3460854 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 213.0856070899 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) = -231.692534535 A.U. after 9 cycles Convg = 0.6745D-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 -0.000099976 0.000091375 -0.000097137 2 1 -0.000021997 -0.000033998 0.000049695 3 1 0.000028319 -0.000035308 0.000020178 4 6 -0.000037746 0.000001347 -0.000342184 5 6 0.000029813 -0.000008734 0.000338769 6 1 -0.000009178 0.000037822 0.000093010 7 1 0.000015719 -0.000060034 0.000091778 8 1 0.000009002 -0.000047585 -0.000095361 9 1 -0.000012580 0.000070063 -0.000086912 10 6 -0.000138935 0.000016069 -0.000077979 11 6 0.000100609 -0.000093263 0.000101356 12 1 0.000029082 -0.000006945 -0.000039657 13 1 0.000021844 0.000033667 -0.000054140 14 1 -0.000028945 0.000035037 -0.000016745 15 6 0.000142104 -0.000006520 0.000077843 16 1 -0.000027134 0.000007007 0.000037486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342184 RMS 0.000092158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000105706 RMS 0.000045652 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 1 2 3 4 5 DE= -1.96D-05 DEPred=-1.98D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 4.11D-02 DXNew= 9.4327D-01 1.2335D-01 Trust test= 9.91D-01 RLast= 4.11D-02 DXMaxT set to 5.61D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00206 0.00237 0.00237 0.01260 0.01753 Eigenvalues --- 0.02681 0.02681 0.02733 0.03881 0.04084 Eigenvalues --- 0.04326 0.05313 0.05366 0.08903 0.08970 Eigenvalues --- 0.12626 0.12796 0.14823 0.15977 0.15999 Eigenvalues --- 0.16000 0.16000 0.16063 0.20806 0.21950 Eigenvalues --- 0.22000 0.22317 0.27409 0.28519 0.29220 Eigenvalues --- 0.36771 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37253 0.37365 Eigenvalues --- 0.53930 0.61943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.28316057D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93934 0.02976 0.03090 Iteration 1 RMS(Cart)= 0.00121054 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03079 0.00001 0.00001 0.00000 0.00001 2.03080 R2 2.02844 -0.00002 -0.00001 -0.00005 -0.00005 2.02839 R3 2.48701 0.00007 0.00001 0.00011 0.00013 2.48714 R4 2.93379 0.00006 -0.00015 0.00042 0.00027 2.93406 R5 2.04999 -0.00002 0.00004 -0.00013 -0.00009 2.04989 R6 2.05155 -0.00002 0.00004 -0.00013 -0.00008 2.05147 R7 2.85127 0.00003 0.00002 0.00017 0.00019 2.85146 R8 2.04999 -0.00002 0.00004 -0.00014 -0.00010 2.04989 R9 2.05153 -0.00001 0.00004 -0.00011 -0.00006 2.05147 R10 2.85130 0.00002 0.00002 0.00014 0.00016 2.85146 R11 2.48701 0.00008 0.00001 0.00012 0.00013 2.48714 R12 2.03520 -0.00002 0.00002 -0.00011 -0.00009 2.03511 R13 2.03079 0.00001 0.00001 -0.00001 0.00001 2.03080 R14 2.02844 -0.00002 -0.00001 -0.00005 -0.00005 2.02839 R15 2.03520 -0.00002 0.00002 -0.00010 -0.00009 2.03511 A1 2.02955 0.00005 -0.00002 0.00047 0.00045 2.03001 A2 2.12642 -0.00002 0.00003 -0.00024 -0.00020 2.12622 A3 2.12720 -0.00003 -0.00002 -0.00023 -0.00025 2.12695 A4 1.90999 -0.00001 -0.00003 -0.00044 -0.00047 1.90952 A5 1.89144 -0.00006 0.00000 -0.00044 -0.00043 1.89101 A6 1.94400 -0.00007 0.00007 -0.00063 -0.00056 1.94343 A7 1.87905 0.00004 0.00005 0.00080 0.00085 1.87990 A8 1.91958 0.00000 -0.00005 -0.00030 -0.00035 1.91923 A9 1.91843 0.00010 -0.00003 0.00104 0.00101 1.91944 A10 1.90999 -0.00001 -0.00004 -0.00042 -0.00046 1.90953 A11 1.89145 -0.00006 0.00002 -0.00048 -0.00046 1.89099 A12 1.94394 -0.00006 0.00006 -0.00057 -0.00051 1.94342 A13 1.87905 0.00004 0.00006 0.00078 0.00084 1.87988 A14 1.91964 0.00000 -0.00006 -0.00034 -0.00040 1.91924 A15 1.91841 0.00010 -0.00003 0.00107 0.00104 1.91945 A16 2.17895 -0.00010 0.00001 -0.00056 -0.00055 2.17840 A17 2.01554 0.00006 -0.00010 0.00051 0.00041 2.01595 A18 2.08857 0.00004 0.00009 0.00004 0.00013 2.08870 A19 2.12642 -0.00002 0.00003 -0.00024 -0.00020 2.12622 A20 2.12720 -0.00003 -0.00002 -0.00023 -0.00025 2.12696 A21 2.02956 0.00005 -0.00002 0.00047 0.00045 2.03001 A22 2.17897 -0.00011 0.00000 -0.00056 -0.00056 2.17841 A23 2.08856 0.00005 0.00008 0.00005 0.00013 2.08869 A24 2.01553 0.00006 -0.00009 0.00050 0.00041 2.01595 D1 -0.01934 0.00004 0.00036 0.00053 0.00089 -0.01845 D2 3.14016 0.00005 0.00023 0.00139 0.00163 -3.14140 D3 3.12667 -0.00002 0.00023 -0.00079 -0.00056 3.12611 D4 0.00299 0.00000 0.00010 0.00007 0.00018 0.00316 D5 -3.14091 0.00000 -0.00011 -0.00067 -0.00078 3.14150 D6 -1.09641 0.00001 -0.00005 -0.00024 -0.00029 -1.09670 D7 1.01597 0.00005 -0.00004 0.00042 0.00037 1.01635 D8 1.09779 -0.00001 -0.00015 -0.00114 -0.00129 1.09650 D9 -3.14090 0.00000 -0.00009 -0.00071 -0.00080 3.14149 D10 -1.02852 0.00004 -0.00008 -0.00005 -0.00013 -1.02865 D11 -1.01464 -0.00005 -0.00015 -0.00176 -0.00191 -1.01655 D12 1.02986 -0.00004 -0.00010 -0.00132 -0.00142 1.02844 D13 -3.14095 0.00000 -0.00009 -0.00067 -0.00076 3.14149 D14 -2.00261 0.00001 -0.00121 0.00273 0.00153 -2.00109 D15 1.12174 -0.00001 -0.00108 0.00190 0.00082 1.12256 D16 0.11808 -0.00005 -0.00124 0.00156 0.00032 0.11840 D17 -3.04075 -0.00006 -0.00112 0.00073 -0.00039 -3.04114 D18 2.18400 0.00006 -0.00123 0.00300 0.00176 2.18576 D19 -0.97484 0.00005 -0.00111 0.00217 0.00105 -0.97378 D20 2.00241 -0.00001 0.00114 -0.00243 -0.00129 2.00112 D21 -1.12186 0.00001 0.00102 -0.00171 -0.00069 -1.12255 D22 -0.11829 0.00005 0.00119 -0.00129 -0.00010 -0.11839 D23 3.04063 0.00006 0.00107 -0.00056 0.00051 3.04113 D24 -2.18423 -0.00006 0.00118 -0.00269 -0.00152 -2.18574 D25 0.97469 -0.00005 0.00106 -0.00197 -0.00091 0.97378 D26 0.01951 -0.00004 -0.00036 -0.00072 -0.00108 0.01843 D27 -3.12652 0.00002 -0.00023 0.00063 0.00040 -3.12612 D28 -3.14008 -0.00006 -0.00024 -0.00147 -0.00171 3.14140 D29 -0.00293 0.00000 -0.00011 -0.00012 -0.00023 -0.00315 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.003585 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-7.744929D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539712 2.897375 -5.790968 2 1 0 -3.592630 2.843767 -5.999214 3 1 0 -2.112855 3.881258 -5.747308 4 6 0 -2.346725 0.404645 -5.630622 5 6 0 -2.230439 -0.270787 -4.237442 6 1 0 -3.385089 0.407108 -5.944455 7 1 0 -1.786864 -0.189489 -6.346212 8 1 0 -1.192068 -0.273343 -3.923637 9 1 0 -2.790215 0.323414 -3.521841 10 6 0 -2.763835 -1.682027 -4.264885 11 6 0 -2.037688 -2.763530 -4.077065 12 1 0 -3.816554 -1.775945 -4.471642 13 1 0 -0.984758 -2.710014 -3.868856 14 1 0 -2.464636 -3.747375 -4.120690 15 6 0 -1.813469 1.815936 -5.603154 16 1 0 -0.760766 1.909952 -5.396359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073377 1.824713 0.000000 4 C 2.505326 2.763595 3.486423 0.000000 5 C 3.542082 3.828818 4.419615 1.552637 0.000000 6 H 2.634322 2.446094 3.705019 1.084758 2.169482 7 H 3.225494 3.547089 4.127461 1.085591 2.156451 8 H 3.918740 4.448268 4.629722 2.169492 1.084756 9 H 3.440489 3.624007 4.250856 2.156442 1.085591 10 C 4.832192 4.917073 5.794091 2.528521 1.508928 11 C 5.935937 6.128155 6.851902 3.542086 2.505323 12 H 5.021043 4.870868 6.044324 2.873779 2.199116 13 H 6.128231 6.494914 6.945938 3.828821 2.763586 14 H 6.851873 6.945816 7.808051 4.419623 3.486423 15 C 1.316136 2.092537 2.091881 1.508926 2.528526 16 H 2.072528 3.042186 2.416062 2.199112 2.873787 6 7 8 9 10 6 H 0.000000 7 H 1.752616 0.000000 8 H 3.058768 2.495933 0.000000 9 H 2.495985 3.040865 1.752608 0.000000 10 C 2.751617 2.741180 2.138059 2.138832 0.000000 11 C 3.918620 3.440585 2.634321 3.225491 1.316137 12 H 2.668532 3.185985 3.073443 2.522459 1.076934 13 H 4.448163 3.624047 2.446088 3.547080 2.092537 14 H 4.629587 4.250985 3.705018 4.127462 2.091883 15 C 2.138054 2.138825 2.751727 2.741080 3.863923 16 H 3.073438 2.522449 2.668652 3.185841 4.265540 11 12 13 14 15 11 C 0.000000 12 H 2.072530 0.000000 13 H 1.074651 3.042188 0.000000 14 H 1.073377 2.416068 1.824713 0.000000 15 C 4.832259 4.265475 4.917192 5.794147 0.000000 16 H 5.021205 4.876349 4.871090 6.044489 1.076934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956238 0.219127 -0.146379 2 1 0 -2.974700 1.293596 -0.153554 3 1 0 -3.872967 -0.274217 -0.407830 4 6 0 -0.543777 0.169255 0.527571 5 6 0 0.543783 -0.169373 -0.527524 6 1 0 -0.649236 1.246191 0.603643 7 1 0 -0.209886 -0.198860 1.492722 8 1 0 0.649319 -1.246304 -0.603539 9 1 0 0.209832 0.198652 -1.492689 10 6 0 1.870179 0.454240 -0.168859 11 6 0 2.956264 -0.219019 0.146353 12 1 0 1.890368 1.530976 -0.164715 13 1 0 2.974802 -1.293486 0.153594 14 1 0 3.872969 0.274405 0.407741 15 6 0 -1.870215 -0.454229 0.168838 16 1 0 -1.890483 -1.530964 0.164624 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052208 1.3639194 1.3466990 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 213.0980883825 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. DSYEVD returned Info= 112 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.692535230 A.U. after 8 cycles Convg = 0.6217D-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 -0.000019416 0.000004474 0.000036371 2 1 0.000003080 0.000002054 -0.000028131 3 1 -0.000004564 0.000001063 0.000002292 4 6 -0.000011616 0.000063821 -0.000104075 5 6 0.000009954 -0.000062037 0.000102636 6 1 -0.000007615 -0.000002862 0.000000166 7 1 -0.000005146 0.000018969 0.000016023 8 1 0.000008835 0.000002674 -0.000001147 9 1 0.000003222 -0.000020661 -0.000015492 10 6 -0.000023262 0.000022252 0.000025512 11 6 0.000018514 -0.000004532 -0.000037694 12 1 -0.000004911 0.000006784 0.000006676 13 1 -0.000003192 -0.000002048 0.000028516 14 1 0.000004581 -0.000000880 -0.000002482 15 6 0.000026373 -0.000022625 -0.000022068 16 1 0.000005162 -0.000006447 -0.000007104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104075 RMS 0.000028796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000122046 RMS 0.000017640 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 1 2 3 4 5 6 DE= -6.96D-07 DEPred=-7.74D-07 R= 8.98D-01 Trust test= 8.98D-01 RLast= 6.12D-03 DXMaxT set to 5.61D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00208 0.00237 0.00238 0.01260 0.01743 Eigenvalues --- 0.02680 0.02681 0.02877 0.04089 0.04243 Eigenvalues --- 0.04307 0.05195 0.05370 0.08742 0.08961 Eigenvalues --- 0.12621 0.12835 0.14904 0.15998 0.16000 Eigenvalues --- 0.16000 0.16020 0.16160 0.20308 0.21721 Eigenvalues --- 0.21972 0.22001 0.27579 0.28517 0.29749 Eigenvalues --- 0.36916 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37327 0.37443 Eigenvalues --- 0.53930 0.61641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.84936776D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94183 0.08587 -0.01232 -0.01537 Iteration 1 RMS(Cart)= 0.00029117 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03080 0.00000 -0.00001 0.00002 0.00001 2.03081 R2 2.02839 0.00000 0.00001 -0.00001 -0.00001 2.02838 R3 2.48714 0.00002 -0.00001 0.00006 0.00005 2.48718 R4 2.93406 0.00012 0.00006 0.00037 0.00043 2.93449 R5 2.04989 0.00001 -0.00001 0.00002 0.00001 2.04991 R6 2.05147 -0.00002 -0.00002 -0.00005 -0.00007 2.05140 R7 2.85146 -0.00002 -0.00002 -0.00004 -0.00006 2.85140 R8 2.04989 0.00001 -0.00001 0.00003 0.00001 2.04990 R9 2.05147 -0.00002 -0.00002 -0.00005 -0.00006 2.05141 R10 2.85146 -0.00002 -0.00002 -0.00004 -0.00006 2.85140 R11 2.48714 0.00002 -0.00001 0.00006 0.00005 2.48718 R12 2.03511 0.00000 0.00000 0.00001 0.00000 2.03511 R13 2.03080 0.00000 -0.00001 0.00002 0.00001 2.03081 R14 2.02839 0.00000 0.00001 -0.00001 -0.00001 2.02838 R15 2.03511 0.00000 0.00000 0.00001 0.00000 2.03511 A1 2.03001 0.00000 -0.00002 0.00002 -0.00001 2.03000 A2 2.12622 0.00000 0.00000 0.00001 0.00000 2.12622 A3 2.12695 0.00000 0.00002 -0.00002 0.00000 2.12695 A4 1.90952 0.00000 0.00004 -0.00008 -0.00004 1.90948 A5 1.89101 0.00000 0.00002 -0.00011 -0.00009 1.89092 A6 1.94343 0.00000 0.00000 -0.00007 -0.00007 1.94336 A7 1.87990 0.00000 -0.00007 0.00019 0.00011 1.88001 A8 1.91923 0.00000 0.00005 0.00001 0.00006 1.91929 A9 1.91944 -0.00001 -0.00005 0.00007 0.00002 1.91946 A10 1.90953 0.00000 0.00005 -0.00010 -0.00005 1.90948 A11 1.89099 0.00000 0.00002 -0.00010 -0.00008 1.89092 A12 1.94342 0.00001 0.00000 -0.00006 -0.00006 1.94337 A13 1.87988 0.00000 -0.00008 0.00020 0.00012 1.88001 A14 1.91924 0.00000 0.00006 -0.00001 0.00004 1.91929 A15 1.91945 -0.00001 -0.00005 0.00007 0.00002 1.91947 A16 2.17840 -0.00001 0.00003 -0.00013 -0.00010 2.17829 A17 2.01595 0.00000 0.00002 0.00000 0.00002 2.01597 A18 2.08870 0.00001 -0.00005 0.00013 0.00008 2.08878 A19 2.12622 0.00000 0.00000 0.00001 0.00000 2.12622 A20 2.12696 0.00000 0.00002 -0.00002 0.00000 2.12696 A21 2.03001 0.00000 -0.00002 0.00002 -0.00001 2.03000 A22 2.17841 -0.00002 0.00003 -0.00014 -0.00011 2.17829 A23 2.08869 0.00001 -0.00005 0.00014 0.00009 2.08878 A24 2.01595 0.00000 0.00002 0.00000 0.00002 2.01597 D1 -0.01845 -0.00003 -0.00023 -0.00063 -0.00087 -0.01932 D2 -3.14140 -0.00002 -0.00018 -0.00042 -0.00061 3.14118 D3 3.12611 0.00000 -0.00011 -0.00010 -0.00021 3.12590 D4 0.00316 0.00000 -0.00006 0.00011 0.00005 0.00321 D5 3.14150 0.00000 0.00010 -0.00005 0.00005 3.14155 D6 -1.09670 0.00000 0.00004 0.00008 0.00012 -1.09658 D7 1.01635 -0.00001 0.00000 0.00007 0.00006 1.01641 D8 1.09650 0.00000 0.00015 -0.00017 -0.00002 1.09648 D9 3.14149 0.00000 0.00009 -0.00003 0.00006 3.14155 D10 -1.02865 -0.00001 0.00005 -0.00005 0.00000 -1.02865 D11 -1.01655 0.00001 0.00019 -0.00014 0.00005 -1.01649 D12 1.02844 0.00001 0.00014 0.00000 0.00013 1.02857 D13 3.14149 0.00000 0.00009 -0.00002 0.00007 3.14155 D14 -2.00109 0.00000 0.00050 -0.00066 -0.00015 -2.00124 D15 1.12256 0.00000 0.00046 -0.00086 -0.00040 1.12215 D16 0.11840 0.00000 0.00059 -0.00080 -0.00021 0.11820 D17 -3.04114 0.00000 0.00055 -0.00100 -0.00045 -3.04160 D18 2.18576 0.00000 0.00051 -0.00052 -0.00001 2.18575 D19 -0.97378 0.00000 0.00046 -0.00072 -0.00026 -0.97405 D20 2.00112 0.00000 -0.00049 0.00061 0.00013 2.00125 D21 -1.12255 0.00000 -0.00043 0.00084 0.00041 -1.12213 D22 -0.11839 0.00000 -0.00058 0.00078 0.00020 -0.11819 D23 3.04113 0.00000 -0.00053 0.00101 0.00048 3.04162 D24 -2.18574 0.00000 -0.00049 0.00050 0.00001 -2.18574 D25 0.97378 0.00000 -0.00044 0.00073 0.00029 0.97407 D26 0.01843 0.00003 0.00025 0.00063 0.00088 0.01931 D27 -3.12612 0.00001 0.00012 0.00010 0.00022 -3.12590 D28 3.14140 0.00002 0.00019 0.00039 0.00059 -3.14120 D29 -0.00315 0.00000 0.00006 -0.00013 -0.00007 -0.00323 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-7.407311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5526 -DE/DX = 0.0001 ! ! R5 R(4,6) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5089 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0848 -DE/DX = 0.0 ! ! R9 R(5,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5089 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0769 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0747 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0734 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3109 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.8234 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8655 -DE/DX = 0.0 ! ! A4 A(5,4,6) 109.4072 -DE/DX = 0.0 ! ! A5 A(5,4,7) 108.3466 -DE/DX = 0.0 ! ! A6 A(5,4,15) 111.3505 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.7101 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.964 -DE/DX = 0.0 ! ! A9 A(7,4,15) 109.9757 -DE/DX = 0.0 ! ! A10 A(4,5,8) 109.408 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.3459 -DE/DX = 0.0 ! ! A12 A(4,5,10) 111.35 -DE/DX = 0.0 ! ! A13 A(8,5,9) 107.7095 -DE/DX = 0.0 ! ! A14 A(8,5,10) 109.9644 -DE/DX = 0.0 ! ! A15 A(9,5,10) 109.9762 -DE/DX = 0.0 ! ! A16 A(5,10,11) 124.813 -DE/DX = 0.0 ! ! A17 A(5,10,12) 115.5056 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.6735 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8234 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.8656 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3109 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.8135 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.6733 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.5054 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -1.0571 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 180.0113 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 179.1128 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.1812 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 179.9947 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -62.8363 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) 58.2324 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 62.825 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 179.994 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -58.9373 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -58.2439 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) 58.9251 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 179.9938 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -114.6538 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 64.3177 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 6.7839 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -174.2447 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 125.235 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -55.7936 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 114.6557 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -64.3171 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -6.7831 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 174.2442 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) -125.2339 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) 55.7933 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) 1.0558 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) -179.1137 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -180.0113 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.1808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539712 2.897375 -5.790968 2 1 0 -3.592630 2.843767 -5.999214 3 1 0 -2.112855 3.881258 -5.747308 4 6 0 -2.346725 0.404645 -5.630622 5 6 0 -2.230439 -0.270787 -4.237442 6 1 0 -3.385089 0.407108 -5.944455 7 1 0 -1.786864 -0.189489 -6.346212 8 1 0 -1.192068 -0.273343 -3.923637 9 1 0 -2.790215 0.323414 -3.521841 10 6 0 -2.763835 -1.682027 -4.264885 11 6 0 -2.037688 -2.763530 -4.077065 12 1 0 -3.816554 -1.775945 -4.471642 13 1 0 -0.984758 -2.710014 -3.868856 14 1 0 -2.464636 -3.747375 -4.120690 15 6 0 -1.813469 1.815936 -5.603154 16 1 0 -0.760766 1.909952 -5.396359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073377 1.824713 0.000000 4 C 2.505326 2.763595 3.486423 0.000000 5 C 3.542082 3.828818 4.419615 1.552637 0.000000 6 H 2.634322 2.446094 3.705019 1.084758 2.169482 7 H 3.225494 3.547089 4.127461 1.085591 2.156451 8 H 3.918740 4.448268 4.629722 2.169492 1.084756 9 H 3.440489 3.624007 4.250856 2.156442 1.085591 10 C 4.832192 4.917073 5.794091 2.528521 1.508928 11 C 5.935937 6.128155 6.851902 3.542086 2.505323 12 H 5.021043 4.870868 6.044324 2.873779 2.199116 13 H 6.128231 6.494914 6.945938 3.828821 2.763586 14 H 6.851873 6.945816 7.808051 4.419623 3.486423 15 C 1.316136 2.092537 2.091881 1.508926 2.528526 16 H 2.072528 3.042186 2.416062 2.199112 2.873787 6 7 8 9 10 6 H 0.000000 7 H 1.752616 0.000000 8 H 3.058768 2.495933 0.000000 9 H 2.495985 3.040865 1.752608 0.000000 10 C 2.751617 2.741180 2.138059 2.138832 0.000000 11 C 3.918620 3.440585 2.634321 3.225491 1.316137 12 H 2.668532 3.185985 3.073443 2.522459 1.076934 13 H 4.448163 3.624047 2.446088 3.547080 2.092537 14 H 4.629587 4.250985 3.705018 4.127462 2.091883 15 C 2.138054 2.138825 2.751727 2.741080 3.863923 16 H 3.073438 2.522449 2.668652 3.185841 4.265540 11 12 13 14 15 11 C 0.000000 12 H 2.072530 0.000000 13 H 1.074651 3.042188 0.000000 14 H 1.073377 2.416068 1.824713 0.000000 15 C 4.832259 4.265475 4.917192 5.794147 0.000000 16 H 5.021205 4.876349 4.871090 6.044489 1.076934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956238 0.219127 -0.146379 2 1 0 -2.974700 1.293596 -0.153554 3 1 0 -3.872967 -0.274217 -0.407830 4 6 0 -0.543777 0.169255 0.527571 5 6 0 0.543783 -0.169373 -0.527524 6 1 0 -0.649236 1.246191 0.603643 7 1 0 -0.209886 -0.198860 1.492722 8 1 0 0.649319 -1.246304 -0.603539 9 1 0 0.209832 0.198652 -1.492689 10 6 0 1.870179 0.454240 -0.168859 11 6 0 2.956264 -0.219019 0.146353 12 1 0 1.890368 1.530976 -0.164715 13 1 0 2.974802 -1.293486 0.153594 14 1 0 3.872969 0.274405 0.407741 15 6 0 -1.870215 -0.454229 0.168838 16 1 0 -1.890483 -1.530964 0.164624 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9052208 1.3639194 1.3466990 ********************************************************************** 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 -11.17255 -11.16817 -11.16796 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09912 -1.05402 -0.97646 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65916 -0.63806 -0.61330 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52800 -0.49668 -0.48255 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19658 0.28202 0.28623 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34210 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43792 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85536 0.90357 0.92876 Alpha virt. eigenvalues -- 0.94066 0.98690 0.99997 1.01565 1.01846 Alpha virt. eigenvalues -- 1.09455 1.10515 1.11893 1.12370 1.12463 Alpha virt. eigenvalues -- 1.19321 1.21508 1.27297 1.30305 1.33137 Alpha virt. eigenvalues -- 1.36148 1.36846 1.39495 1.39596 1.42240 Alpha virt. eigenvalues -- 1.43030 1.46178 1.62116 1.66275 1.72142 Alpha virt. eigenvalues -- 1.76266 1.81101 1.98568 2.16370 2.22791 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195551 0.399799 0.396015 -0.080071 0.000763 0.001784 2 H 0.399799 0.469531 -0.021666 -0.001949 0.000056 0.002262 3 H 0.396015 -0.021666 0.466145 0.002627 -0.000070 0.000055 4 C -0.080071 -0.001949 0.002627 5.463046 0.234490 0.391658 5 C 0.000763 0.000056 -0.000070 0.234490 5.463045 -0.043519 6 H 0.001784 0.002262 0.000055 0.391658 -0.043519 0.499287 7 H 0.000949 0.000057 -0.000059 0.382671 -0.049137 -0.022579 8 H 0.000182 0.000003 0.000000 -0.043516 0.391657 0.002816 9 H 0.000918 0.000062 -0.000010 -0.049139 0.382671 -0.001047 10 C -0.000055 -0.000001 0.000001 -0.082195 0.273852 -0.000108 11 C 0.000000 0.000000 0.000000 0.000763 -0.080073 0.000182 12 H 0.000002 0.000000 0.000000 -0.000135 -0.040148 0.001403 13 H 0.000000 0.000000 0.000000 0.000056 -0.001949 0.000003 14 H 0.000000 0.000000 0.000000 -0.000070 0.002627 0.000000 15 C 0.544570 -0.054804 -0.051145 0.273849 -0.082195 -0.049635 16 H -0.040994 0.002310 -0.002116 -0.040149 -0.000135 0.002211 7 8 9 10 11 12 1 C 0.000949 0.000182 0.000918 -0.000055 0.000000 0.000002 2 H 0.000057 0.000003 0.000062 -0.000001 0.000000 0.000000 3 H -0.000059 0.000000 -0.000010 0.000001 0.000000 0.000000 4 C 0.382671 -0.043516 -0.049139 -0.082195 0.000763 -0.000135 5 C -0.049137 0.391657 0.382671 0.273852 -0.080073 -0.040148 6 H -0.022579 0.002816 -0.001047 -0.000108 0.000182 0.001403 7 H 0.500976 -0.001048 0.003368 0.000958 0.000918 0.000209 8 H -0.001048 0.499285 -0.022580 -0.049634 0.001784 0.002211 9 H 0.003368 -0.022580 0.500976 -0.045494 0.000949 -0.000554 10 C 0.000958 -0.049634 -0.045494 5.268828 0.544568 0.398239 11 C 0.000918 0.001784 0.000949 0.544568 5.195552 -0.040993 12 H 0.000209 0.002211 -0.000554 0.398239 -0.040993 0.459323 13 H 0.000062 0.002262 0.000057 -0.054804 0.399800 0.002310 14 H -0.000010 0.000055 -0.000059 -0.051144 0.396014 -0.002116 15 C -0.045495 -0.000107 0.000958 0.004462 -0.000055 -0.000033 16 H -0.000554 0.001403 0.000209 -0.000033 0.000002 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.544570 -0.040994 2 H 0.000000 0.000000 -0.054804 0.002310 3 H 0.000000 0.000000 -0.051145 -0.002116 4 C 0.000056 -0.000070 0.273849 -0.040149 5 C -0.001949 0.002627 -0.082195 -0.000135 6 H 0.000003 0.000000 -0.049635 0.002211 7 H 0.000062 -0.000010 -0.045495 -0.000554 8 H 0.002262 0.000055 -0.000107 0.001403 9 H 0.000057 -0.000059 0.000958 0.000209 10 C -0.054804 -0.051144 0.004462 -0.000033 11 C 0.399800 0.396014 -0.000055 0.000002 12 H 0.002310 -0.002116 -0.000033 0.000000 13 H 0.469530 -0.021666 -0.000001 0.000000 14 H -0.021666 0.466145 0.000001 0.000000 15 C -0.000001 0.000001 5.268831 0.398239 16 H 0.000000 0.000000 0.398239 0.459326 Mulliken atomic charges: 1 1 C -0.419413 2 H 0.204340 3 H 0.210223 4 C -0.451935 5 C -0.451935 6 H 0.215227 7 H 0.228713 8 H 0.215226 9 H 0.228715 10 C -0.207440 11 C -0.419412 12 H 0.220283 13 H 0.204340 14 H 0.210223 15 C -0.207439 16 H 0.220282 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004850 4 C -0.007995 5 C -0.007994 10 C 0.012843 11 C -0.004848 15 C 0.012843 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 910.2328 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= -38.8997 YY= -36.1948 ZZ= -42.0928 XY= -0.0379 XZ= 1.6291 YZ= -0.2365 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0304 XY= -0.0379 XZ= 1.6291 YZ= -0.2365 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= 0.0002 ZZZ= 0.0001 XYY= 0.0001 XXY= 0.0001 XXZ= -0.0005 XZZ= -0.0003 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0895 YYYY= -93.2253 ZZZZ= -87.8297 XXXY= 3.8972 XXXZ= 36.2348 YYYX= -1.7135 YYYZ= -0.1178 ZZZX= 1.0258 ZZZY= -1.3299 XXYY= -183.2004 XXZZ= -217.8839 YYZZ= -33.4050 XXYZ= 1.2442 YYXZ= 0.6224 ZZXY= -0.2047 N-N= 2.130980883825D+02 E-N=-9.643713436384D+02 KE= 2.312831583801D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|04-Mar-2013|0||# opt hf/ 3-21g geom=connectivity||1-5 hexadiene HF app2 3-21G optimisation||0,1 |C,-2.5397122735,2.8973752423,-5.7909678876|H,-3.5926298673,2.84376652 64,-5.9992141884|H,-2.1128552589,3.881257701,-5.747307706|C,-2.3467245 225,0.4046446444,-5.6306223196|C,-2.2304394226,-0.2707869639,-4.237441 7097|H,-3.3850894577,0.4071079769,-5.9444553466|H,-1.7868637405,-0.189 4892869,-6.346212435|H,-1.192067561,-0.2733425132,-3.9236374211|H,-2.7 902151964,0.3234136154,-3.521840784|C,-2.7638354034,-1.682026794,-4.26 48846664|C,-2.0376875472,-2.7635303152,-4.077065305|H,-3.8165541676,-1 .7759451233,-4.4716420781|H,-0.9847580422,-2.7100141556,-3.8688558231| H,-2.4646362539,-3.7473748335,-4.1206904383|C,-1.813469046,1.815935708 1,-5.6031539496|H,-0.7607661992,1.909951711,-5.3963586813||Version=EM6 4W-G09RevC.01|State=1-A|HF=-231.6925352|RMSD=6.217e-009|RMSF=2.880e-00 5|Dipole=0.0000082,-0.0000014,0.0000067|Quadrupole=2.0179036,0.6054039 ,-2.6233075,-0.0269501,0.770371,0.2501032|PG=C01 [X(C6H10)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:11:10 2013.