Entering Link 1 = C:\G09W\l1.exe PID= 4212. 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 29-Nov-2012 ****************************************** %mem=250MW %chk=H:\3rd year labs\computational\week 3\day 1\heaxadiene\gauche\1_5_hexadiene _gauche_3.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.22951 1.62295 0. C -1.51288 0.57749 0.82164 C -0.87815 -0.45015 0.29859 C -5.10342 -0.39822 0.1035 C -4.35351 0.42544 0.80274 C -3.76598 1.72159 0.2962 H -1.78014 2.59606 0.17708 H -1.53658 0.70585 1.89041 H -4.11252 0.17718 1.82113 H -4.2733 2.0291 -0.61119 H -3.93554 2.49533 1.03883 H -2.09194 1.38816 -1.04915 H -0.37559 -1.17847 0.90624 H -0.83836 -0.60703 -0.76383 H -5.36939 -0.19911 -0.91876 H -5.48119 -1.31051 0.52474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5105 estimate D2E/DX2 ! ! R2 R(1,6) 1.5679 estimate D2E/DX2 ! ! R3 R(1,7) 1.0864 estimate D2E/DX2 ! ! R4 R(1,12) 1.0839 estimate D2E/DX2 ! ! R5 R(2,3) 1.3162 estimate D2E/DX2 ! ! R6 R(2,8) 1.0767 estimate D2E/DX2 ! ! R7 R(3,13) 1.0734 estimate D2E/DX2 ! ! R8 R(3,14) 1.0747 estimate D2E/DX2 ! ! R9 R(4,5) 1.3152 estimate D2E/DX2 ! ! R10 R(4,15) 1.0749 estimate D2E/DX2 ! ! R11 R(4,16) 1.0735 estimate D2E/DX2 ! ! R12 R(5,6) 1.5106 estimate D2E/DX2 ! ! R13 R(5,9) 1.0756 estimate D2E/DX2 ! ! R14 R(6,10) 1.0841 estimate D2E/DX2 ! ! R15 R(6,11) 1.0858 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.9357 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.5758 estimate D2E/DX2 ! ! A3 A(2,1,12) 108.444 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.5547 estimate D2E/DX2 ! ! A5 A(6,1,12) 108.7159 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.4166 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5728 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.5503 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.8767 estimate D2E/DX2 ! ! A10 A(2,3,13) 122.0427 estimate D2E/DX2 ! ! A11 A(2,3,14) 121.6462 estimate D2E/DX2 ! ! A12 A(13,3,14) 116.3107 estimate D2E/DX2 ! ! A13 A(5,4,15) 122.0536 estimate D2E/DX2 ! ! A14 A(5,4,16) 121.617 estimate D2E/DX2 ! ! A15 A(15,4,16) 116.3291 estimate D2E/DX2 ! ! A16 A(4,5,6) 125.5117 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.1181 estimate D2E/DX2 ! ! A18 A(6,5,9) 115.367 estimate D2E/DX2 ! ! A19 A(1,6,5) 112.9876 estimate D2E/DX2 ! ! A20 A(1,6,10) 108.5611 estimate D2E/DX2 ! ! A21 A(1,6,11) 109.0917 estimate D2E/DX2 ! ! A22 A(5,6,10) 110.0016 estimate D2E/DX2 ! ! A23 A(5,6,11) 108.7458 estimate D2E/DX2 ! ! A24 A(10,6,11) 107.2926 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 119.276 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -60.875 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -118.897 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 60.952 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -1.9299 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.9191 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -26.9266 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -149.2286 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 94.1538 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -149.3159 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 88.382 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -28.2355 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 94.128 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -28.174 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -144.7916 estimate D2E/DX2 ! ! D16 D(1,2,3,13) 179.922 estimate D2E/DX2 ! ! D17 D(1,2,3,14) -0.2974 estimate D2E/DX2 ! ! D18 D(8,2,3,13) 0.0778 estimate D2E/DX2 ! ! D19 D(8,2,3,14) 179.8584 estimate D2E/DX2 ! ! D20 D(15,4,5,6) -0.4087 estimate D2E/DX2 ! ! D21 D(15,4,5,9) -179.7219 estimate D2E/DX2 ! ! D22 D(16,4,5,6) 179.3898 estimate D2E/DX2 ! ! D23 D(16,4,5,9) 0.0766 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -104.8528 estimate D2E/DX2 ! ! D25 D(4,5,6,10) 16.6396 estimate D2E/DX2 ! ! D26 D(4,5,6,11) 133.8709 estimate D2E/DX2 ! ! D27 D(9,5,6,1) 74.4832 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -164.0244 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -46.7931 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 -2.229508 1.622951 0.000000 2 6 0 -1.512879 0.577495 0.821637 3 6 0 -0.878150 -0.450148 0.298590 4 6 0 -5.103419 -0.398215 0.103498 5 6 0 -4.353512 0.425438 0.802735 6 6 0 -3.765979 1.721588 0.296199 7 1 0 -1.780140 2.596058 0.177078 8 1 0 -1.536584 0.705851 1.890409 9 1 0 -4.112517 0.177176 1.821128 10 1 0 -4.273302 2.029101 -0.611187 11 1 0 -3.935540 2.495327 1.038831 12 1 0 -2.091942 1.388157 -1.049145 13 1 0 -0.375586 -1.178469 0.906237 14 1 0 -0.838363 -0.607033 -0.763830 15 1 0 -5.369385 -0.199109 -0.918762 16 1 0 -5.481189 -1.310506 0.524744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510504 0.000000 3 C 2.492602 1.316248 0.000000 4 C 3.514995 3.789421 4.230089 0.000000 5 C 2.567063 2.844763 3.619248 1.315180 0.000000 6 C 1.567867 2.580987 3.613309 2.513850 1.510556 7 H 1.086382 2.135762 3.179264 4.473843 3.424220 8 H 2.212434 1.076713 2.074550 4.139363 3.032614 9 H 2.992072 2.813780 3.629433 2.064755 1.075564 10 H 2.171544 3.432212 4.301329 2.663031 2.139473 11 H 2.179623 3.097505 4.309456 3.257510 2.124825 12 H 1.083862 2.119508 2.582450 3.686286 3.077497 13 H 3.479403 2.093801 1.073432 4.858559 4.290353 14 H 2.737069 2.090881 1.074678 4.357358 3.984519 15 H 3.744710 4.301714 4.660060 1.074894 2.094185 16 H 4.410664 4.404563 4.688212 1.073514 2.088645 6 7 8 9 10 6 C 0.000000 7 H 2.173119 0.000000 8 H 2.922915 2.562753 0.000000 9 H 2.197887 3.740839 2.630538 0.000000 10 H 1.084108 2.675567 3.936826 3.061313 0.000000 11 H 1.085783 2.323470 3.111655 2.452985 1.747572 12 H 2.173368 1.749248 3.068378 3.713175 2.315372 13 H 4.503026 4.092859 2.422225 4.079148 5.270984 14 H 3.888068 3.468724 3.042394 4.244653 4.332587 15 H 2.781388 4.679370 4.837433 3.037812 2.502183 16 H 3.491099 5.392576 4.635800 2.401473 3.728580 11 12 13 14 15 11 H 0.000000 12 H 2.997386 0.000000 13 H 5.117385 3.654718 0.000000 14 H 4.739908 2.373531 1.824781 0.000000 15 H 3.626026 3.643905 5.406274 4.551985 0.000000 16 H 4.139768 4.609436 5.121538 4.869408 1.825216 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727392 1.063474 -0.317539 2 6 0 1.474810 -0.029443 0.409456 3 6 0 2.101227 -1.013073 -0.200941 4 6 0 -2.128183 -0.985617 -0.271637 5 6 0 -1.364050 -0.205209 0.461003 6 6 0 -0.800487 1.127832 0.028365 7 1 0 1.174931 2.026115 -0.086764 8 1 0 1.481232 0.025073 1.484768 9 1 0 -1.091889 -0.520589 1.452619 10 1 0 -1.336049 1.492327 -0.840892 11 1 0 -0.953806 1.847256 0.827019 12 1 0 0.836090 0.902446 -1.383846 13 1 0 2.626261 -1.776847 0.340580 14 1 0 2.111263 -1.096341 -1.272341 15 1 0 -2.425074 -0.719233 -1.269781 16 1 0 -2.487219 -1.927995 0.096398 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5467362 2.2987985 1.8408646 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5048304583 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) = -231.685925940 A.U. after 12 cycles Convg = 0.3019D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17082 -11.16894 -11.16869 -11.16835 -11.15524 Alpha occ. eigenvalues -- -11.15309 -1.09657 -1.04725 -0.97449 -0.86657 Alpha occ. eigenvalues -- -0.77283 -0.73496 -0.65891 -0.62574 -0.60697 Alpha occ. eigenvalues -- -0.58479 -0.55962 -0.52441 -0.49493 -0.48054 Alpha occ. eigenvalues -- -0.45792 -0.35926 -0.35730 Alpha virt. eigenvalues -- 0.18215 0.20540 0.27611 0.28304 0.31244 Alpha virt. eigenvalues -- 0.31890 0.32829 0.33858 0.35994 0.37685 Alpha virt. eigenvalues -- 0.40308 0.41981 0.45518 0.47522 0.56182 Alpha virt. eigenvalues -- 0.59541 0.61988 0.84034 0.92778 0.93382 Alpha virt. eigenvalues -- 0.95364 0.96867 1.01525 1.02786 1.05437 Alpha virt. eigenvalues -- 1.09100 1.09795 1.10888 1.12274 1.13486 Alpha virt. eigenvalues -- 1.19227 1.19768 1.28354 1.30673 1.34460 Alpha virt. eigenvalues -- 1.34735 1.36278 1.38155 1.40522 1.41539 Alpha virt. eigenvalues -- 1.42859 1.45760 1.60120 1.65634 1.71871 Alpha virt. eigenvalues -- 1.75720 1.81892 1.96439 2.18846 2.25541 Alpha virt. eigenvalues -- 2.59243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439005 0.274411 -0.082124 0.001561 -0.076196 0.231923 2 C 0.274411 5.278925 0.548010 -0.000528 -0.014478 -0.071271 3 C -0.082124 0.548010 5.185740 -0.000188 0.000873 0.000667 4 C 0.001561 -0.000528 -0.000188 5.192871 0.546367 -0.078537 5 C -0.076196 -0.014478 0.000873 0.546367 5.267795 0.270358 6 C 0.231923 -0.071271 0.000667 -0.078537 0.270358 5.452042 7 H 0.384943 -0.048948 0.000933 -0.000038 0.003704 -0.045101 8 H -0.039580 0.398659 -0.040355 -0.000010 -0.000285 0.000547 9 H -0.000250 0.001379 0.000085 -0.041922 0.400293 -0.040958 10 H -0.038526 0.003204 -0.000053 0.000691 -0.048035 0.392454 11 H -0.045740 0.001554 -0.000018 0.001802 -0.049170 0.387924 12 H 0.393844 -0.053035 0.001386 0.000410 0.001757 -0.040917 13 H 0.002736 -0.051124 0.395498 0.000007 0.000030 -0.000072 14 H -0.001952 -0.054992 0.400353 -0.000004 0.000036 0.000029 15 H 0.000006 0.000018 -0.000008 0.399848 -0.054963 -0.001773 16 H -0.000068 0.000005 0.000004 0.396788 -0.051147 0.002567 7 8 9 10 11 12 1 C 0.384943 -0.039580 -0.000250 -0.038526 -0.045740 0.393844 2 C -0.048948 0.398659 0.001379 0.003204 0.001554 -0.053035 3 C 0.000933 -0.040355 0.000085 -0.000053 -0.000018 0.001386 4 C -0.000038 -0.000010 -0.041922 0.000691 0.001802 0.000410 5 C 0.003704 -0.000285 0.400293 -0.048035 -0.049170 0.001757 6 C -0.045101 0.000547 -0.040958 0.392454 0.387924 -0.040917 7 H 0.509022 -0.000447 -0.000010 0.000760 -0.003076 -0.023453 8 H -0.000447 0.460690 0.000550 -0.000016 0.000407 0.002260 9 H -0.000010 0.000550 0.459197 0.002188 -0.001201 -0.000002 10 H 0.000760 -0.000016 0.002188 0.490050 -0.023800 -0.003934 11 H -0.003076 0.000407 -0.001201 -0.023800 0.511276 0.002652 12 H -0.023453 0.002260 -0.000002 -0.003934 0.002652 0.496147 13 H -0.000065 -0.001969 0.000001 0.000001 0.000001 0.000087 14 H 0.000082 0.002287 0.000002 -0.000003 0.000000 0.002565 15 H -0.000001 0.000001 0.002361 0.002112 0.000036 0.000012 16 H 0.000000 -0.000001 -0.002242 0.000036 -0.000063 -0.000001 13 14 15 16 1 C 0.002736 -0.001952 0.000006 -0.000068 2 C -0.051124 -0.054992 0.000018 0.000005 3 C 0.395498 0.400353 -0.000008 0.000004 4 C 0.000007 -0.000004 0.399848 0.396788 5 C 0.000030 0.000036 -0.054963 -0.051147 6 C -0.000072 0.000029 -0.001773 0.002567 7 H -0.000065 0.000082 -0.000001 0.000000 8 H -0.001969 0.002287 0.000001 -0.000001 9 H 0.000001 0.000002 0.002361 -0.002242 10 H 0.000001 -0.000003 0.002112 0.000036 11 H 0.000001 0.000000 0.000036 -0.000063 12 H 0.000087 0.002565 0.000012 -0.000001 13 H 0.468535 -0.021714 0.000000 0.000000 14 H -0.021714 0.468389 0.000000 0.000000 15 H 0.000000 0.000000 0.473311 -0.021906 16 H 0.000000 0.000000 -0.021906 0.467410 Mulliken atomic charges: 1 1 C -0.443994 2 C -0.211789 3 C -0.410804 4 C -0.419121 5 C -0.196939 6 C -0.459882 7 H 0.221695 8 H 0.217260 9 H 0.220531 10 H 0.222871 11 H 0.217416 12 H 0.220223 13 H 0.208049 14 H 0.204923 15 H 0.200945 16 H 0.208616 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002076 2 C 0.005471 3 C 0.002168 4 C -0.009559 5 C 0.023591 6 C -0.019595 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 719.1245 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0701 Y= 0.3268 Z= 0.0738 Tot= 0.3422 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7916 YY= -38.0752 ZZ= -36.5938 XY= -0.2850 XZ= 0.9854 YZ= -0.2642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9714 YY= 0.7450 ZZ= 2.2264 XY= -0.2850 XZ= 0.9854 YZ= -0.2642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3156 YYY= 0.0145 ZZZ= -0.1956 XYY= 0.0810 XXY= -6.9329 XXZ= -3.3573 XZZ= 0.6218 YZZ= -0.4238 YYZ= 1.3290 XYZ= 0.6273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -678.0583 YYYY= -258.4427 ZZZZ= -94.8437 XXXY= -3.9991 XXXZ= 11.5332 YYYX= 2.5218 YYYZ= -1.1577 ZZZX= 1.9532 ZZZY= -0.0934 XXYY= -133.7886 XXZZ= -116.0920 YYZZ= -60.3334 XXYZ= -0.8266 YYXZ= -0.0293 ZZXY= -2.0743 N-N= 2.195048304583D+02 E-N=-9.772734958856D+02 KE= 2.312683942373D+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 -0.000722953 -0.000969209 -0.001888587 2 6 0.000908164 0.001191784 -0.000187788 3 6 0.000362402 0.000058356 0.001328121 4 6 -0.000831329 0.000931871 -0.001262112 5 6 0.000233883 -0.000995974 -0.000238649 6 6 0.000117316 0.000255842 0.001994756 7 1 -0.000162594 -0.000332866 -0.000555703 8 1 0.000207388 0.000322910 -0.000228487 9 1 0.000100777 -0.000259330 -0.000272435 10 1 0.000012995 0.000180220 0.000609058 11 1 0.000317607 -0.000380589 0.000171441 12 1 -0.000353775 -0.000319488 0.000233414 13 1 0.000091806 0.000202540 0.000126850 14 1 -0.000114618 -0.000194886 0.000323600 15 1 -0.000148405 0.000259236 0.000129554 16 1 -0.000018664 0.000049582 -0.000283034 ------------------------------------------------------------------- Cartesian Forces: Max 0.001994756 RMS 0.000640475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003640907 RMS 0.001170657 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 --- 0.00230 0.00626 0.00627 0.01694 0.01702 Eigenvalues --- 0.03197 0.03197 0.03211 0.03211 0.03934 Eigenvalues --- 0.04020 0.05372 0.05387 0.09366 0.09510 Eigenvalues --- 0.12855 0.12950 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21976 0.22000 Eigenvalues --- 0.22000 0.22003 0.26186 0.31295 0.31300 Eigenvalues --- 0.35234 0.35305 0.35503 0.35532 0.36394 Eigenvalues --- 0.36536 0.36618 0.36645 0.36789 0.36800 Eigenvalues --- 0.62875 0.63148 RFO step: Lambda=-3.72797891D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.16210912 RMS(Int)= 0.01611459 Iteration 2 RMS(Cart)= 0.03781505 RMS(Int)= 0.00038163 Iteration 3 RMS(Cart)= 0.00072546 RMS(Int)= 0.00007642 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00007642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85444 0.00034 0.00000 0.00107 0.00107 2.85550 R2 2.96284 0.00037 0.00000 0.00141 0.00141 2.96425 R3 2.05296 -0.00046 0.00000 -0.00128 -0.00128 2.05168 R4 2.04820 -0.00020 0.00000 -0.00056 -0.00056 2.04764 R5 2.48735 -0.00059 0.00000 -0.00094 -0.00094 2.48641 R6 2.03469 -0.00019 0.00000 -0.00052 -0.00052 2.03417 R7 2.02849 -0.00002 0.00000 -0.00006 -0.00006 2.02843 R8 2.03085 -0.00030 0.00000 -0.00080 -0.00080 2.03005 R9 2.48533 0.00054 0.00000 0.00086 0.00086 2.48619 R10 2.03125 -0.00004 0.00000 -0.00010 -0.00010 2.03115 R11 2.02865 -0.00015 0.00000 -0.00039 -0.00039 2.02825 R12 2.85454 -0.00038 0.00000 -0.00119 -0.00119 2.85335 R13 2.03252 -0.00018 0.00000 -0.00048 -0.00048 2.03204 R14 2.04867 -0.00046 0.00000 -0.00130 -0.00130 2.04737 R15 2.05183 -0.00020 0.00000 -0.00057 -0.00057 2.05126 A1 1.98855 0.00108 0.00000 0.00520 0.00498 1.99353 A2 1.91246 -0.00177 0.00000 -0.02347 -0.02348 1.88897 A3 1.89270 0.00127 0.00000 0.02286 0.02273 1.91543 A4 1.89464 -0.00016 0.00000 -0.01040 -0.01050 1.88413 A5 1.89745 -0.00060 0.00000 0.00650 0.00625 1.90370 A6 1.87477 0.00014 0.00000 -0.00074 -0.00057 1.87420 A7 2.15675 0.00337 0.00000 0.01507 0.01504 2.17180 A8 2.03419 -0.00187 0.00000 -0.00868 -0.00871 2.02548 A9 2.09224 -0.00150 0.00000 -0.00642 -0.00644 2.08580 A10 2.13005 -0.00034 0.00000 -0.00208 -0.00208 2.12796 A11 2.12313 0.00032 0.00000 0.00194 0.00194 2.12507 A12 2.03001 0.00002 0.00000 0.00014 0.00014 2.03015 A13 2.13024 -0.00037 0.00000 -0.00223 -0.00223 2.12800 A14 2.12262 0.00043 0.00000 0.00263 0.00262 2.12524 A15 2.03033 -0.00006 0.00000 -0.00038 -0.00039 2.02994 A16 2.19059 -0.00364 0.00000 -0.01625 -0.01627 2.17432 A17 2.07900 0.00164 0.00000 0.00707 0.00704 2.08605 A18 2.01353 0.00201 0.00000 0.00931 0.00928 2.02282 A19 1.97200 0.00253 0.00000 0.01225 0.01213 1.98414 A20 1.89475 0.00000 0.00000 -0.00470 -0.00468 1.89007 A21 1.90401 -0.00138 0.00000 -0.00053 -0.00078 1.90323 A22 1.91989 -0.00240 0.00000 -0.02367 -0.02360 1.89629 A23 1.89797 0.00082 0.00000 0.01777 0.01767 1.91564 A24 1.87261 0.00033 0.00000 -0.00170 -0.00161 1.87100 D1 2.08176 0.00059 0.00000 0.01601 0.01606 2.09782 D2 -1.06247 0.00031 0.00000 0.00231 0.00236 -1.06011 D3 -2.07514 -0.00018 0.00000 -0.01129 -0.01119 -2.08633 D4 1.06381 -0.00046 0.00000 -0.02498 -0.02488 1.03893 D5 -0.03368 -0.00027 0.00000 -0.01220 -0.01235 -0.04603 D6 3.10527 -0.00055 0.00000 -0.02589 -0.02604 3.07923 D7 -0.46996 -0.00362 0.00000 -0.27483 -0.27485 -0.74481 D8 -2.60453 -0.00226 0.00000 -0.24947 -0.24947 -2.85401 D9 1.64329 -0.00189 0.00000 -0.24454 -0.24455 1.39874 D10 -2.60605 -0.00196 0.00000 -0.24047 -0.24049 -2.84655 D11 1.54256 -0.00060 0.00000 -0.21511 -0.21512 1.32744 D12 -0.49280 -0.00023 0.00000 -0.21018 -0.21019 -0.70300 D13 1.64284 -0.00172 0.00000 -0.23745 -0.23744 1.40540 D14 -0.49173 -0.00035 0.00000 -0.21210 -0.21207 -0.70380 D15 -2.52709 0.00002 0.00000 -0.20716 -0.20714 -2.73423 D16 3.14023 -0.00030 0.00000 -0.01143 -0.01143 3.12880 D17 -0.00519 -0.00033 0.00000 -0.01234 -0.01234 -0.01753 D18 0.00136 -0.00001 0.00000 0.00271 0.00271 0.00407 D19 3.13912 -0.00004 0.00000 0.00180 0.00180 3.14092 D20 -0.00713 -0.00011 0.00000 -0.00007 -0.00008 -0.00721 D21 -3.13674 -0.00039 0.00000 -0.01372 -0.01372 3.13273 D22 3.13094 0.00010 0.00000 0.00565 0.00565 3.13659 D23 0.00134 -0.00018 0.00000 -0.00799 -0.00799 -0.00665 D24 -1.83003 -0.00050 0.00000 -0.04694 -0.04684 -1.87687 D25 0.29042 -0.00049 0.00000 -0.06162 -0.06158 0.22884 D26 2.33649 -0.00098 0.00000 -0.06677 -0.06690 2.26959 D27 1.29998 -0.00023 0.00000 -0.03375 -0.03366 1.26632 D28 -2.86277 -0.00022 0.00000 -0.04843 -0.04839 -2.91116 D29 -0.81669 -0.00070 0.00000 -0.05358 -0.05371 -0.87040 Item Value Threshold Converged? Maximum Force 0.003641 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.474047 0.001800 NO RMS Displacement 0.194793 0.001200 NO Predicted change in Energy=-2.820760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249594 1.557456 -0.057935 2 6 0 -1.418348 0.656014 0.825104 3 6 0 -0.774298 -0.410830 0.402917 4 6 0 -5.243836 -0.322896 0.021853 5 6 0 -4.370296 0.336719 0.751736 6 6 0 -3.756538 1.660987 0.365087 7 1 0 -1.822760 2.555108 -0.022499 8 1 0 -1.354733 0.937961 1.862010 9 1 0 -4.053334 -0.070230 1.695252 10 1 0 -4.315752 2.072330 -0.466707 11 1 0 -3.845725 2.361428 1.189525 12 1 0 -2.192735 1.217302 -1.085153 13 1 0 -0.185184 -1.017013 1.064487 14 1 0 -0.813098 -0.725376 -0.623523 15 1 0 -5.593295 0.051746 -0.923028 16 1 0 -5.648472 -1.265048 0.339036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511068 0.000000 3 C 2.502605 1.315751 0.000000 4 C 3.536605 4.029620 4.486614 0.000000 5 C 2.577430 2.970073 3.689405 1.315633 0.000000 6 C 1.568613 2.586256 3.631475 2.503130 1.509928 7 H 1.085704 2.118617 3.174436 4.470865 3.465636 8 H 2.206975 1.076435 2.070047 4.483420 3.269223 9 H 2.996081 2.868403 3.540934 2.069154 1.075312 10 H 2.168225 3.474144 4.411828 2.614792 2.121302 11 H 2.179487 2.988879 4.211631 3.244036 2.136886 12 H 1.083565 2.136306 2.622429 3.592615 2.981838 13 H 3.485615 2.092133 1.073400 5.211414 4.409713 14 H 2.755854 2.091193 1.074255 4.495546 3.958919 15 H 3.767742 4.566321 5.019445 1.074839 2.093267 16 H 4.435818 4.671262 4.948872 1.073306 2.090385 6 7 8 9 10 6 C 0.000000 7 H 2.165450 0.000000 8 H 2.920995 2.526972 0.000000 9 H 2.203302 3.849484 2.885602 0.000000 10 H 1.083423 2.577869 3.934126 3.055077 0.000000 11 H 1.085481 2.366200 2.946784 2.492353 1.745740 12 H 2.178424 1.748096 3.076694 3.584720 2.370811 13 H 4.518342 4.077161 2.413672 4.031978 5.380538 14 H 3.916109 3.484569 3.039396 4.037953 4.485569 15 H 2.760901 4.614619 5.148516 3.040024 2.433743 16 H 3.484505 5.418521 5.060522 2.410680 3.682860 11 12 13 14 15 11 H 0.000000 12 H 3.035714 0.000000 13 H 4.982877 3.693694 0.000000 14 H 4.691730 2.427035 1.824474 0.000000 15 H 3.584900 3.598418 5.860044 4.852205 0.000000 16 H 4.138183 4.486924 5.516821 4.959698 1.824773 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.698962 0.999419 -0.396669 2 6 0 1.580491 0.032360 0.358995 3 6 0 2.188811 -1.000144 -0.184222 4 6 0 -2.295437 -0.877624 -0.263052 5 6 0 -1.371888 -0.276557 0.455744 6 6 0 -0.776402 1.072468 0.131071 7 1 0 1.133479 1.990928 -0.313854 8 1 0 1.713569 0.234572 1.407858 9 1 0 -0.996459 -0.754478 1.342840 10 1 0 -1.386223 1.546594 -0.628617 11 1 0 -0.807056 1.708317 1.010290 12 1 0 0.686364 0.738274 -1.448220 13 1 0 2.816105 -1.655643 0.389372 14 1 0 2.080972 -1.235688 -1.226773 15 1 0 -2.703585 -0.431769 -1.151819 16 1 0 -2.684389 -1.840631 0.007721 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0015928 2.1100227 1.7542540 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1153040650 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) = -231.689147801 A.U. after 13 cycles Convg = 0.3573D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002619464 -0.000394461 0.001102742 2 6 -0.001386629 0.000844460 0.000048967 3 6 -0.000229772 -0.000612669 0.000096632 4 6 -0.000545462 0.000292526 -0.000424499 5 6 0.001958112 -0.000273421 0.000665625 6 6 0.002390716 -0.000272614 -0.001267524 7 1 -0.000883431 0.001346685 -0.001410020 8 1 -0.000540516 0.000581144 0.000466814 9 1 0.000839541 -0.000670869 -0.000781519 10 1 0.000899571 0.002219420 -0.000463456 11 1 0.000626913 -0.001142516 0.001371531 12 1 -0.000619000 -0.001955442 0.000730766 13 1 0.000092842 0.000135113 0.000076843 14 1 0.000012467 -0.000048875 -0.000047174 15 1 0.000109564 -0.000055472 -0.000110733 16 1 -0.000105452 0.000006991 -0.000054995 ------------------------------------------------------------------- Cartesian Forces: Max 0.002619464 RMS 0.000970027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006211291 RMS 0.001297906 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= -3.22D-03 DEPred=-2.82D-03 R= 1.14D+00 SS= 1.41D+00 RLast= 7.16D-01 DXNew= 5.0454D-01 2.1475D+00 Trust test= 1.14D+00 RLast= 7.16D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00598 0.00627 0.01697 0.01750 Eigenvalues --- 0.03194 0.03197 0.03211 0.03217 0.03906 Eigenvalues --- 0.04283 0.05375 0.05594 0.09515 0.09687 Eigenvalues --- 0.12957 0.13014 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20756 0.22000 Eigenvalues --- 0.22001 0.24381 0.31006 0.31288 0.34388 Eigenvalues --- 0.35296 0.35400 0.35530 0.36260 0.36534 Eigenvalues --- 0.36616 0.36628 0.36785 0.36799 0.38766 Eigenvalues --- 0.62955 0.63137 RFO step: Lambda=-2.20494948D-03 EMin= 9.16919690D-04 Quartic linear search produced a step of 0.93520. Iteration 1 RMS(Cart)= 0.16503523 RMS(Int)= 0.06160207 Iteration 2 RMS(Cart)= 0.11989910 RMS(Int)= 0.00397928 Iteration 3 RMS(Cart)= 0.00674299 RMS(Int)= 0.00010169 Iteration 4 RMS(Cart)= 0.00002365 RMS(Int)= 0.00010100 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85550 -0.00129 0.00100 -0.00566 -0.00466 2.85084 R2 2.96425 -0.00621 0.00132 -0.03217 -0.03085 2.93340 R3 2.05168 0.00084 -0.00120 0.00334 0.00214 2.05383 R4 2.04764 -0.00011 -0.00053 -0.00038 -0.00091 2.04673 R5 2.48641 0.00033 -0.00088 0.00077 -0.00011 2.48630 R6 2.03417 0.00057 -0.00049 0.00216 0.00167 2.03584 R7 2.02843 0.00002 -0.00006 0.00009 0.00003 2.02846 R8 2.03005 0.00006 -0.00075 0.00028 -0.00047 2.02958 R9 2.48619 0.00056 0.00080 0.00115 0.00196 2.48814 R10 2.03115 0.00004 -0.00010 0.00016 0.00007 2.03122 R11 2.02825 0.00002 -0.00037 0.00009 -0.00028 2.02798 R12 2.85335 -0.00048 -0.00111 -0.00200 -0.00311 2.85024 R13 2.03204 -0.00018 -0.00044 -0.00065 -0.00109 2.03095 R14 2.04737 0.00073 -0.00121 0.00290 0.00169 2.04906 R15 2.05126 0.00025 -0.00053 0.00101 0.00048 2.05174 A1 1.99353 -0.00413 0.00466 -0.02934 -0.02503 1.96850 A2 1.88897 0.00166 -0.02196 0.01627 -0.00613 1.88284 A3 1.91543 0.00153 0.02125 0.00524 0.02643 1.94186 A4 1.88413 0.00058 -0.00982 0.00182 -0.00841 1.87572 A5 1.90370 0.00072 0.00584 -0.00301 0.00278 1.90648 A6 1.87420 -0.00017 -0.00053 0.01152 0.01112 1.88533 A7 2.17180 0.00095 0.01407 0.00463 0.01867 2.19047 A8 2.02548 -0.00118 -0.00814 -0.00805 -0.01622 2.00926 A9 2.08580 0.00023 -0.00603 0.00366 -0.00239 2.08341 A10 2.12796 -0.00018 -0.00195 -0.00135 -0.00330 2.12466 A11 2.12507 0.00013 0.00181 0.00091 0.00272 2.12778 A12 2.03015 0.00006 0.00013 0.00047 0.00060 2.03074 A13 2.12800 -0.00008 -0.00209 -0.00047 -0.00256 2.12544 A14 2.12524 0.00014 0.00245 0.00098 0.00343 2.12867 A15 2.02994 -0.00007 -0.00036 -0.00051 -0.00088 2.02906 A16 2.17432 -0.00118 -0.01522 -0.00591 -0.02119 2.15313 A17 2.08605 0.00045 0.00659 0.00187 0.00840 2.09445 A18 2.02282 0.00074 0.00868 0.00408 0.01270 2.03551 A19 1.98414 -0.00415 0.01135 -0.02949 -0.01828 1.96586 A20 1.89007 0.00062 -0.00438 0.00320 -0.00122 1.88885 A21 1.90323 0.00062 -0.00073 -0.00556 -0.00641 1.89682 A22 1.89629 0.00192 -0.02207 0.02174 -0.00039 1.89590 A23 1.91564 0.00147 0.01652 0.00354 0.01992 1.93556 A24 1.87100 -0.00030 -0.00151 0.00881 0.00732 1.87832 D1 2.09782 -0.00022 0.01502 -0.02263 -0.00770 2.09011 D2 -1.06011 -0.00002 0.00221 -0.00494 -0.00283 -1.06294 D3 -2.08633 -0.00096 -0.01046 -0.02761 -0.03794 -2.12427 D4 1.03893 -0.00076 -0.02327 -0.00992 -0.03306 1.00587 D5 -0.04603 0.00063 -0.01155 -0.00166 -0.01325 -0.05928 D6 3.07923 0.00083 -0.02435 0.01603 -0.00837 3.07086 D7 -0.74481 -0.00087 -0.25704 -0.12924 -0.38622 -1.13103 D8 -2.85401 -0.00107 -0.23331 -0.14002 -0.37328 3.05590 D9 1.39874 -0.00139 -0.22870 -0.14924 -0.37784 1.02090 D10 -2.84655 -0.00075 -0.22491 -0.13241 -0.35744 3.07920 D11 1.32744 -0.00095 -0.20118 -0.14320 -0.34450 0.98294 D12 -0.70300 -0.00127 -0.19657 -0.15242 -0.34906 -1.05206 D13 1.40540 -0.00125 -0.22206 -0.14545 -0.36748 1.03792 D14 -0.70380 -0.00145 -0.19832 -0.15624 -0.35454 -1.05834 D15 -2.73423 -0.00177 -0.19372 -0.16546 -0.35911 -3.09334 D16 3.12880 -0.00002 -0.01069 0.00522 -0.00546 3.12334 D17 -0.01753 0.00009 -0.01154 0.00974 -0.00179 -0.01932 D18 0.00407 -0.00021 0.00253 -0.01294 -0.01042 -0.00635 D19 3.14092 -0.00010 0.00168 -0.00842 -0.00675 3.13417 D20 -0.00721 -0.00004 -0.00007 -0.00791 -0.00798 -0.01519 D21 3.13273 0.00032 -0.01283 0.02131 0.00847 3.14120 D22 3.13659 -0.00013 0.00529 -0.01246 -0.00717 3.12942 D23 -0.00665 0.00023 -0.00747 0.01675 0.00928 0.00262 D24 -1.87687 -0.00042 -0.04381 -0.03700 -0.08078 -1.95765 D25 0.22884 -0.00097 -0.05759 -0.03672 -0.09430 0.13454 D26 2.26959 0.00061 -0.06256 -0.01166 -0.07425 2.19534 D27 1.26632 -0.00077 -0.03147 -0.06526 -0.09672 1.16961 D28 -2.91116 -0.00132 -0.04525 -0.06498 -0.11023 -3.02139 D29 -0.87040 0.00026 -0.05023 -0.03992 -0.09018 -0.96059 Item Value Threshold Converged? Maximum Force 0.006211 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.680322 0.001800 NO RMS Displacement 0.275113 0.001200 NO Predicted change in Energy=-3.995342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.287931 1.456198 -0.129198 2 6 0 -1.328936 0.770604 0.812164 3 6 0 -0.665392 -0.335978 0.554806 4 6 0 -5.403441 -0.201493 -0.062931 5 6 0 -4.373514 0.215296 0.643577 6 6 0 -3.724688 1.562871 0.448683 7 1 0 -1.926936 2.467853 -0.294896 8 1 0 -1.191687 1.260240 1.761920 9 1 0 -3.944523 -0.421613 1.395485 10 1 0 -4.326795 2.140221 -0.244047 11 1 0 -3.683226 2.111759 1.384537 12 1 0 -2.325230 0.952595 -1.087355 13 1 0 0.016264 -0.763722 1.265159 14 1 0 -0.776150 -0.861068 -0.375518 15 1 0 -5.854914 0.411757 -0.821516 16 1 0 -5.840899 -1.169860 0.087292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508600 0.000000 3 C 2.512447 1.315693 0.000000 4 C 3.529693 4.279293 4.780041 0.000000 5 C 2.546895 3.099394 3.749927 1.316668 0.000000 6 C 1.552287 2.549399 3.602247 2.488562 1.508283 7 H 1.086839 2.112780 3.189820 4.389226 3.455501 8 H 2.194648 1.077319 2.069304 4.817220 3.530810 9 H 2.931745 2.933077 3.386263 2.074577 1.074734 10 H 2.153612 3.461010 4.491726 2.583717 2.120234 11 H 2.160556 2.769294 3.973310 3.225746 2.149905 12 H 1.083085 2.152649 2.666867 3.443362 2.781223 13 H 3.490214 2.090197 1.073415 5.608308 4.540373 14 H 2.777748 2.092490 1.074007 4.684503 3.890777 15 H 3.780678 4.825159 5.420748 1.074874 2.092759 16 H 4.423419 4.964741 5.263061 1.073160 2.093163 6 7 8 9 10 6 C 0.000000 7 H 2.145650 0.000000 8 H 2.869194 2.495879 0.000000 9 H 2.209738 3.908588 3.246692 0.000000 10 H 1.084315 2.422654 3.824549 3.065484 0.000000 11 H 1.085735 2.455983 2.659938 2.546836 1.751364 12 H 2.165717 1.755744 3.081872 3.267270 2.475457 13 H 4.480445 4.080793 2.408804 3.977669 5.438083 14 H 3.904954 3.523141 3.039944 3.656250 4.651033 15 H 2.734288 4.464736 5.398125 3.042892 2.378278 16 H 3.475166 5.357064 5.506809 2.422289 3.654987 11 12 13 14 15 11 H 0.000000 12 H 3.049273 0.000000 13 H 4.687096 3.736664 0.000000 14 H 4.515151 2.489124 1.824614 0.000000 15 H 3.531701 3.580760 6.340874 5.254792 0.000000 16 H 4.136113 4.271363 5.988212 5.095217 1.824182 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641569 0.904724 -0.482783 2 6 0 1.681936 0.125995 0.283436 3 6 0 2.291347 -0.959401 -0.142688 4 6 0 -2.481913 -0.719187 -0.226838 5 6 0 -1.373813 -0.379504 0.397939 6 6 0 -0.722365 0.973326 0.255169 7 1 0 1.003206 1.923421 -0.595441 8 1 0 1.930305 0.525414 1.252660 9 1 0 -0.879626 -1.086876 1.038607 10 1 0 -1.383490 1.617812 -0.313419 11 1 0 -0.569496 1.434025 1.226358 12 1 0 0.491365 0.491110 -1.472448 13 1 0 3.036481 -1.457361 0.448100 14 1 0 2.070675 -1.396177 -1.098732 15 1 0 -2.999646 -0.034528 -0.873792 16 1 0 -2.920336 -1.692562 -0.117305 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8470574 1.9409287 1.6758574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6184139447 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) = -231.692122750 A.U. after 13 cycles Convg = 0.4609D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000653236 0.001968631 0.001747808 2 6 -0.000582823 -0.000350986 0.000487532 3 6 -0.000378748 -0.000877694 -0.000251306 4 6 -0.000081656 -0.000891602 0.000742523 5 6 -0.000492268 0.000659852 -0.000257841 6 6 0.000078925 0.000246141 -0.002427794 7 1 -0.000041929 0.000324519 -0.001981041 8 1 -0.000166629 0.000359207 0.000016570 9 1 0.000888654 0.000062811 -0.000367284 10 1 0.000003834 0.001568191 0.000717695 11 1 -0.000649276 -0.001175925 0.001204777 12 1 0.000820668 -0.001417496 0.000696582 13 1 -0.000213621 -0.000273730 0.000116850 14 1 0.000220705 0.000194746 -0.000493832 15 1 -0.000108026 -0.000125579 0.000041027 16 1 0.000048956 -0.000271087 0.000007733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002427794 RMS 0.000818764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003265986 RMS 0.001001737 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.97D-03 DEPred=-4.00D-03 R= 7.45D-01 SS= 1.41D+00 RLast= 1.12D+00 DXNew= 8.4853D-01 3.3512D+00 Trust test= 7.45D-01 RLast= 1.12D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00268 0.00584 0.00627 0.01702 0.01746 Eigenvalues --- 0.03196 0.03205 0.03211 0.03222 0.04041 Eigenvalues --- 0.04783 0.05447 0.05580 0.09279 0.09538 Eigenvalues --- 0.12822 0.12912 0.15933 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16029 0.20538 0.21996 Eigenvalues --- 0.22093 0.24864 0.30680 0.31294 0.32621 Eigenvalues --- 0.35293 0.35366 0.35529 0.35913 0.36524 Eigenvalues --- 0.36537 0.36620 0.36718 0.36799 0.36813 Eigenvalues --- 0.62939 0.63118 RFO step: Lambda=-6.35687355D-04 EMin= 2.67892187D-03 Quartic linear search produced a step of 0.10005. Iteration 1 RMS(Cart)= 0.05339576 RMS(Int)= 0.00154321 Iteration 2 RMS(Cart)= 0.00193480 RMS(Int)= 0.00005209 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00005207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85084 -0.00036 -0.00047 0.00018 -0.00029 2.85055 R2 2.93340 0.00017 -0.00309 0.00769 0.00460 2.93800 R3 2.05383 0.00059 0.00021 0.00082 0.00104 2.05486 R4 2.04673 0.00001 -0.00009 0.00000 -0.00009 2.04664 R5 2.48630 0.00074 -0.00001 0.00090 0.00089 2.48719 R6 2.03584 0.00016 0.00017 -0.00010 0.00006 2.03590 R7 2.02846 0.00005 0.00000 0.00012 0.00012 2.02858 R8 2.02958 0.00031 -0.00005 0.00067 0.00063 2.03020 R9 2.48814 0.00009 0.00020 0.00011 0.00031 2.48845 R10 2.03122 -0.00006 0.00001 -0.00022 -0.00021 2.03101 R11 2.02798 0.00023 -0.00003 0.00055 0.00052 2.02850 R12 2.85024 0.00042 -0.00031 0.00158 0.00127 2.85151 R13 2.03095 0.00006 -0.00011 0.00021 0.00010 2.03105 R14 2.04906 0.00037 0.00017 0.00024 0.00041 2.04947 R15 2.05174 0.00042 0.00005 0.00094 0.00099 2.05273 A1 1.96850 -0.00270 -0.00250 -0.00671 -0.00935 1.95915 A2 1.88284 0.00173 -0.00061 0.01499 0.01436 1.89721 A3 1.94186 -0.00059 0.00264 -0.01811 -0.01556 1.92630 A4 1.87572 0.00119 -0.00084 0.01683 0.01594 1.89166 A5 1.90648 0.00112 0.00028 -0.00203 -0.00193 1.90455 A6 1.88533 -0.00061 0.00111 -0.00337 -0.00220 1.88313 A7 2.19047 -0.00133 0.00187 -0.00406 -0.00221 2.18825 A8 2.00926 0.00030 -0.00162 0.00061 -0.00103 2.00823 A9 2.08341 0.00103 -0.00024 0.00356 0.00330 2.08671 A10 2.12466 0.00021 -0.00033 0.00124 0.00091 2.12556 A11 2.12778 -0.00025 0.00027 -0.00142 -0.00115 2.12663 A12 2.03074 0.00004 0.00006 0.00019 0.00025 2.03099 A13 2.12544 0.00027 -0.00026 0.00141 0.00115 2.12660 A14 2.12867 -0.00023 0.00034 -0.00113 -0.00079 2.12788 A15 2.02906 -0.00004 -0.00009 -0.00027 -0.00036 2.02870 A16 2.15313 0.00322 -0.00212 0.01332 0.01119 2.16432 A17 2.09445 -0.00103 0.00084 -0.00282 -0.00199 2.09246 A18 2.03551 -0.00220 0.00127 -0.01058 -0.00933 2.02619 A19 1.96586 -0.00327 -0.00183 -0.00800 -0.00995 1.95591 A20 1.88885 0.00131 -0.00012 0.01739 0.01725 1.90610 A21 1.89682 0.00133 -0.00064 -0.00134 -0.00218 1.89464 A22 1.89590 0.00190 -0.00004 0.01352 0.01350 1.90939 A23 1.93556 -0.00047 0.00199 -0.01803 -0.01616 1.91940 A24 1.87832 -0.00067 0.00073 -0.00246 -0.00168 1.87664 D1 2.09011 -0.00086 -0.00077 -0.02942 -0.03013 2.05998 D2 -1.06294 -0.00056 -0.00028 -0.01813 -0.01837 -1.08131 D3 -2.12427 0.00013 -0.00380 -0.00280 -0.00655 -2.13082 D4 1.00587 0.00044 -0.00331 0.00849 0.00521 1.01108 D5 -0.05928 0.00011 -0.00133 -0.00810 -0.00950 -0.06877 D6 3.07086 0.00041 -0.00084 0.00319 0.00226 3.07312 D7 -1.13103 0.00188 -0.03864 -0.00258 -0.04123 -1.17226 D8 3.05590 0.00066 -0.03735 -0.02621 -0.06355 2.99234 D9 1.02090 0.00003 -0.03780 -0.03202 -0.06982 0.95108 D10 3.07920 0.00056 -0.03576 -0.02811 -0.06388 3.01531 D11 0.98294 -0.00066 -0.03447 -0.05173 -0.08621 0.89673 D12 -1.05206 -0.00129 -0.03492 -0.05755 -0.09247 -1.14453 D13 1.03792 0.00003 -0.03677 -0.03232 -0.06909 0.96883 D14 -1.05834 -0.00118 -0.03547 -0.05594 -0.09141 -1.14975 D15 -3.09334 -0.00182 -0.03593 -0.06176 -0.09767 3.09218 D16 3.12334 0.00046 -0.00055 0.01584 0.01530 3.13864 D17 -0.01932 0.00055 -0.00018 0.01775 0.01758 -0.00175 D18 -0.00635 0.00015 -0.00104 0.00414 0.00309 -0.00326 D19 3.13417 0.00024 -0.00068 0.00605 0.00536 3.13953 D20 -0.01519 -0.00018 -0.00080 -0.00783 -0.00864 -0.02383 D21 3.14120 0.00010 0.00085 -0.00090 -0.00004 3.14116 D22 3.12942 -0.00025 -0.00072 -0.00790 -0.00863 3.12079 D23 0.00262 0.00003 0.00093 -0.00096 -0.00003 0.00260 D24 -1.95765 -0.00075 -0.00808 -0.05321 -0.06124 -2.01889 D25 0.13454 0.00011 -0.00943 -0.02733 -0.03674 0.09780 D26 2.19534 0.00018 -0.00743 -0.03261 -0.04013 2.15521 D27 1.16961 -0.00102 -0.00968 -0.05988 -0.06949 1.10011 D28 -3.02139 -0.00016 -0.01103 -0.03400 -0.04500 -3.06638 D29 -0.96059 -0.00008 -0.00902 -0.03928 -0.04838 -1.00897 Item Value Threshold Converged? Maximum Force 0.003266 0.000450 NO RMS Force 0.001002 0.000300 NO Maximum Displacement 0.202833 0.001800 NO RMS Displacement 0.053459 0.001200 NO Predicted change in Energy=-3.932515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.280693 1.458147 -0.140466 2 6 0 -1.319813 0.794760 0.814543 3 6 0 -0.672134 -0.328091 0.586507 4 6 0 -5.428841 -0.190914 -0.060825 5 6 0 -4.359665 0.199473 0.601374 6 6 0 -3.718071 1.556127 0.443915 7 1 0 -1.925914 2.464658 -0.348985 8 1 0 -1.176901 1.310265 1.749701 9 1 0 -3.879612 -0.473617 1.288150 10 1 0 -4.328191 2.169433 -0.210166 11 1 0 -3.666378 2.056152 1.406857 12 1 0 -2.314901 0.916505 -1.077706 13 1 0 0.002190 -0.748503 1.308239 14 1 0 -0.788468 -0.873136 -0.331967 15 1 0 -5.933770 0.456154 -0.754701 16 1 0 -5.846836 -1.171752 0.063693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508448 0.000000 3 C 2.511294 1.316162 0.000000 4 C 3.554797 4.315314 4.802512 0.000000 5 C 2.541006 3.104916 3.725108 1.316832 0.000000 6 C 1.554721 2.543361 3.584458 2.496727 1.508955 7 H 1.087387 2.123609 3.201024 4.405178 3.457946 8 H 2.193845 1.077354 2.071719 4.859068 3.561250 9 H 2.886036 2.895800 3.286548 2.073588 1.074785 10 H 2.168648 3.462671 4.498785 2.608633 2.130805 11 H 2.161468 2.729160 3.914471 3.210868 2.139324 12 H 1.083036 2.141408 2.649020 3.457896 2.741259 13 H 3.489929 2.091193 1.073479 5.628618 4.519302 14 H 2.774579 2.092532 1.074338 4.698086 3.843835 15 H 3.837479 4.885261 5.486227 1.074762 2.093474 16 H 4.435699 4.992482 5.269026 1.073438 2.093092 6 7 8 9 10 6 C 0.000000 7 H 2.160080 0.000000 8 H 2.867590 2.509607 0.000000 9 H 2.204244 3.889808 3.271072 0.000000 10 H 1.084533 2.424327 3.809184 3.071138 0.000000 11 H 1.086258 2.505808 2.621333 2.541514 1.750884 12 H 2.166410 1.754743 3.073162 3.158803 2.525032 13 H 4.460798 4.097363 2.413229 3.891575 5.438024 14 H 3.884055 3.526322 3.041622 3.512772 4.669229 15 H 2.748807 4.501289 5.443284 3.042578 2.410338 16 H 3.481024 5.363525 5.550795 2.420053 3.680326 11 12 13 14 15 11 H 0.000000 12 H 3.049318 0.000000 13 H 4.618897 3.719395 0.000000 14 H 4.459440 2.467578 1.825088 0.000000 15 H 3.517584 3.662303 6.398636 5.331027 0.000000 16 H 4.120419 4.258893 5.994926 5.082598 1.824117 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.647677 0.906618 -0.488886 2 6 0 1.694232 0.136903 0.277714 3 6 0 2.282668 -0.966153 -0.133738 4 6 0 -2.511796 -0.697906 -0.206381 5 6 0 -1.364261 -0.391300 0.362128 6 6 0 -0.710437 0.965218 0.265601 7 1 0 1.001875 1.923974 -0.637018 8 1 0 1.956312 0.553384 1.236124 9 1 0 -0.826151 -1.136886 0.918637 10 1 0 -1.375504 1.649850 -0.249352 11 1 0 -0.536164 1.364771 1.260559 12 1 0 0.492646 0.462827 -1.464581 13 1 0 3.024165 -1.466617 0.459620 14 1 0 2.048137 -1.414075 -1.081664 15 1 0 -3.076088 0.022856 -0.769577 16 1 0 -2.937728 -1.680365 -0.131378 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9322074 1.9336540 1.6670567 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5919007813 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) = -231.692566054 A.U. after 11 cycles Convg = 0.4211D-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 -0.000276877 0.000139193 -0.000382051 2 6 -0.000357619 0.000346965 0.001254268 3 6 -0.000326844 -0.000276721 -0.000285706 4 6 0.000137695 -0.000081415 0.000624646 5 6 -0.000298707 0.000037219 -0.001214464 6 6 0.000590206 0.000103630 0.000175919 7 1 -0.000549113 -0.000197959 -0.000227095 8 1 0.000119496 -0.000064489 0.000127491 9 1 0.000663167 0.000091143 -0.000170972 10 1 0.000499123 0.000221859 -0.000049442 11 1 -0.000228068 0.000035785 0.000549705 12 1 0.000015507 -0.000311475 -0.000281567 13 1 -0.000048066 -0.000025435 -0.000018304 14 1 0.000022262 0.000057625 -0.000149287 15 1 0.000064344 -0.000108157 -0.000227114 16 1 -0.000026507 0.000032233 0.000273974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254268 RMS 0.000371106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001710510 RMS 0.000509862 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 Update second derivatives using D2CorX and points 3 4 DE= -4.43D-04 DEPred=-3.93D-04 R= 1.13D+00 SS= 1.41D+00 RLast= 2.71D-01 DXNew= 1.4270D+00 8.1222D-01 Trust test= 1.13D+00 RLast= 2.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00539 0.00627 0.01700 0.01761 Eigenvalues --- 0.03174 0.03196 0.03213 0.03265 0.04104 Eigenvalues --- 0.04785 0.05415 0.05541 0.09223 0.09632 Eigenvalues --- 0.12748 0.12766 0.15822 0.15961 0.16000 Eigenvalues --- 0.16000 0.16003 0.16069 0.19993 0.21612 Eigenvalues --- 0.22065 0.22891 0.29831 0.31386 0.31758 Eigenvalues --- 0.35290 0.35361 0.35560 0.35800 0.36461 Eigenvalues --- 0.36535 0.36622 0.36654 0.36793 0.36802 Eigenvalues --- 0.62904 0.63185 RFO step: Lambda=-1.09428073D-04 EMin= 2.91776196D-03 Quartic linear search produced a step of 0.33298. Iteration 1 RMS(Cart)= 0.03224954 RMS(Int)= 0.00064777 Iteration 2 RMS(Cart)= 0.00102889 RMS(Int)= 0.00002617 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00002617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85055 0.00019 -0.00010 0.00135 0.00126 2.85181 R2 2.93800 -0.00129 0.00153 -0.00524 -0.00371 2.93429 R3 2.05486 -0.00032 0.00035 -0.00175 -0.00140 2.05346 R4 2.04664 0.00040 -0.00003 0.00144 0.00141 2.04805 R5 2.48719 0.00011 0.00030 -0.00008 0.00021 2.48740 R6 2.03590 0.00010 0.00002 0.00014 0.00016 2.03606 R7 2.02858 -0.00003 0.00004 -0.00015 -0.00011 2.02847 R8 2.03020 0.00010 0.00021 0.00011 0.00032 2.03052 R9 2.48845 -0.00043 0.00010 -0.00088 -0.00078 2.48767 R10 2.03101 0.00005 -0.00007 0.00019 0.00012 2.03113 R11 2.02850 0.00001 0.00017 -0.00010 0.00007 2.02858 R12 2.85151 -0.00028 0.00042 -0.00145 -0.00103 2.85048 R13 2.03105 0.00013 0.00003 0.00042 0.00045 2.03150 R14 2.04947 -0.00013 0.00014 -0.00090 -0.00076 2.04871 R15 2.05273 0.00049 0.00033 0.00157 0.00189 2.05462 A1 1.95915 -0.00159 -0.00311 -0.00655 -0.00971 1.94944 A2 1.89721 0.00091 0.00478 0.00311 0.00791 1.90512 A3 1.92630 0.00032 -0.00518 0.00460 -0.00064 1.92566 A4 1.89166 0.00016 0.00531 -0.00307 0.00225 1.89391 A5 1.90455 0.00046 -0.00064 0.00129 0.00056 1.90511 A6 1.88313 -0.00022 -0.00073 0.00074 0.00002 1.88314 A7 2.18825 -0.00119 -0.00074 -0.00469 -0.00544 2.18281 A8 2.00823 0.00076 -0.00034 0.00415 0.00380 2.01202 A9 2.08671 0.00043 0.00110 0.00054 0.00163 2.08834 A10 2.12556 0.00008 0.00030 0.00026 0.00056 2.12613 A11 2.12663 -0.00011 -0.00038 -0.00052 -0.00091 2.12573 A12 2.03099 0.00004 0.00008 0.00026 0.00034 2.03133 A13 2.12660 0.00021 0.00038 0.00126 0.00164 2.12824 A14 2.12788 -0.00026 -0.00026 -0.00171 -0.00197 2.12591 A15 2.02870 0.00005 -0.00012 0.00045 0.00033 2.02903 A16 2.16432 0.00141 0.00373 0.00458 0.00830 2.17262 A17 2.09246 -0.00021 -0.00066 0.00123 0.00056 2.09302 A18 2.02619 -0.00119 -0.00311 -0.00565 -0.00876 2.01743 A19 1.95591 -0.00171 -0.00331 -0.00631 -0.00968 1.94623 A20 1.90610 0.00020 0.00574 -0.00207 0.00368 1.90978 A21 1.89464 0.00063 -0.00073 0.00226 0.00143 1.89607 A22 1.90939 0.00096 0.00449 0.00268 0.00720 1.91659 A23 1.91940 0.00019 -0.00538 0.00216 -0.00327 1.91613 A24 1.87664 -0.00021 -0.00056 0.00155 0.00101 1.87764 D1 2.05998 -0.00012 -0.01003 -0.00598 -0.01597 2.04401 D2 -1.08131 -0.00002 -0.00612 -0.00412 -0.01021 -1.09151 D3 -2.13082 -0.00030 -0.00218 -0.01183 -0.01402 -2.14483 D4 1.01108 -0.00021 0.00173 -0.00998 -0.00825 1.00283 D5 -0.06877 0.00016 -0.00316 -0.00638 -0.00958 -0.07835 D6 3.07312 0.00025 0.00075 -0.00453 -0.00381 3.06931 D7 -1.17226 0.00040 -0.01373 -0.00145 -0.01519 -1.18745 D8 2.99234 0.00018 -0.02116 0.00073 -0.02043 2.97191 D9 0.95108 -0.00003 -0.02325 -0.00125 -0.02450 0.92658 D10 3.01531 0.00015 -0.02127 0.00079 -0.02049 2.99482 D11 0.89673 -0.00007 -0.02870 0.00296 -0.02573 0.87100 D12 -1.14453 -0.00028 -0.03079 0.00098 -0.02980 -1.17433 D13 0.96883 0.00006 -0.02300 0.00091 -0.02209 0.94674 D14 -1.14975 -0.00016 -0.03044 0.00309 -0.02734 -1.17708 D15 3.09218 -0.00036 -0.03252 0.00111 -0.03140 3.06077 D16 3.13864 0.00008 0.00510 0.00063 0.00572 -3.13882 D17 -0.00175 0.00014 0.00585 0.00216 0.00801 0.00626 D18 -0.00326 -0.00001 0.00103 -0.00130 -0.00028 -0.00354 D19 3.13953 0.00004 0.00179 0.00023 0.00201 3.14154 D20 -0.02383 0.00023 -0.00288 0.01210 0.00923 -0.01460 D21 3.14116 0.00019 -0.00001 0.00332 0.00331 -3.13872 D22 3.12079 0.00021 -0.00287 0.01284 0.00997 3.13077 D23 0.00260 0.00018 -0.00001 0.00407 0.00406 0.00665 D24 -2.01889 -0.00019 -0.02039 -0.03501 -0.05535 -2.07424 D25 0.09780 -0.00041 -0.01223 -0.03994 -0.05216 0.04563 D26 2.15521 0.00001 -0.01336 -0.03517 -0.04857 2.10663 D27 1.10011 -0.00015 -0.02314 -0.02646 -0.04956 1.05055 D28 -3.06638 -0.00037 -0.01498 -0.03139 -0.04637 -3.11276 D29 -1.00897 0.00005 -0.01611 -0.02662 -0.04278 -1.05175 Item Value Threshold Converged? Maximum Force 0.001711 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.142528 0.001800 NO RMS Displacement 0.032390 0.001200 NO Predicted change in Energy=-8.364994D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.274801 1.463155 -0.147167 2 6 0 -1.321800 0.805387 0.820588 3 6 0 -0.686145 -0.326765 0.604366 4 6 0 -5.438631 -0.188389 -0.051296 5 6 0 -4.341388 0.190532 0.569540 6 6 0 -3.711533 1.554494 0.434657 7 1 0 -1.925507 2.469158 -0.363388 8 1 0 -1.178705 1.327572 1.752103 9 1 0 -3.824110 -0.498239 1.212728 10 1 0 -4.321681 2.179073 -0.207963 11 1 0 -3.662043 2.034992 1.408725 12 1 0 -2.303365 0.912767 -1.080353 13 1 0 -0.020224 -0.749858 1.332220 14 1 0 -0.803429 -0.875860 -0.311770 15 1 0 -5.979974 0.472479 -0.703564 16 1 0 -5.844664 -1.174839 0.068735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509112 0.000000 3 C 2.508474 1.316274 0.000000 4 C 3.570239 4.323896 4.799496 0.000000 5 C 2.530616 3.091760 3.691830 1.316420 0.000000 6 C 1.552759 2.533955 3.566638 2.501332 1.508410 7 H 1.086646 2.129412 3.207764 4.416107 3.449489 8 H 2.197052 1.077438 2.072859 4.867993 3.562847 9 H 2.845476 2.848643 3.200989 2.073751 1.075022 10 H 2.169320 3.456040 4.489568 2.622403 2.135226 11 H 2.161535 2.708241 3.883407 3.198649 2.137235 12 H 1.083780 2.142096 2.643882 3.478706 2.719799 13 H 3.488429 2.091568 1.073421 5.620366 4.487591 14 H 2.768216 2.092256 1.074507 4.693140 3.798823 15 H 3.875476 4.912479 5.511269 1.074826 2.094099 16 H 4.444045 4.994284 5.255135 1.073477 2.091622 6 7 8 9 10 6 C 0.000000 7 H 2.159485 0.000000 8 H 2.863979 2.517188 0.000000 9 H 2.198131 3.859311 3.259245 0.000000 10 H 1.084130 2.418668 3.800685 3.071471 0.000000 11 H 1.087261 2.518817 2.604864 2.545965 1.752016 12 H 2.165642 1.754756 3.075667 3.092219 2.537360 13 H 4.443132 4.106977 2.415388 3.814071 5.427093 14 H 3.862751 3.528578 3.042288 3.404586 4.660631 15 H 2.759008 4.532234 5.460189 3.043389 2.430642 16 H 3.483303 5.368913 5.555804 2.418501 3.693881 11 12 13 14 15 11 H 0.000000 12 H 3.049738 0.000000 13 H 4.585204 3.714507 0.000000 14 H 4.427734 2.457582 1.825374 0.000000 15 H 3.503714 3.721999 6.415383 5.363593 0.000000 16 H 4.106388 4.268406 5.975040 5.064407 1.824393 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652874 0.913351 -0.489499 2 6 0 1.694453 0.138844 0.280354 3 6 0 2.267291 -0.972721 -0.130567 4 6 0 -2.523450 -0.688902 -0.188906 5 6 0 -1.350016 -0.397399 0.331709 6 6 0 -0.701673 0.963076 0.267991 7 1 0 1.002846 1.931355 -0.637785 8 1 0 1.961727 0.553746 1.238108 9 1 0 -0.780224 -1.160395 0.830554 10 1 0 -1.365418 1.663669 -0.225924 11 1 0 -0.523466 1.333364 1.274601 12 1 0 0.498271 0.468802 -1.465743 13 1 0 3.002266 -1.483255 0.462221 14 1 0 2.026685 -1.416455 -1.079132 15 1 0 -3.119003 0.047732 -0.696782 16 1 0 -2.940561 -1.676065 -0.126614 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9589587 1.9427166 1.6693932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8206088905 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) = -231.692647661 A.U. after 11 cycles Convg = 0.2763D-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 0.000114543 0.000076857 -0.000064144 2 6 0.000241251 0.000294349 0.000000823 3 6 0.000112807 -0.000162975 -0.000085767 4 6 -0.000030025 0.000091764 0.000224210 5 6 -0.000680590 0.000152962 0.000194086 6 6 0.000028053 -0.000332728 0.000174209 7 1 0.000144331 0.000011530 0.000079515 8 1 -0.000026936 -0.000036186 -0.000113530 9 1 0.000119574 -0.000048924 -0.000167063 10 1 -0.000039993 -0.000017048 -0.000166806 11 1 -0.000164064 -0.000007858 -0.000157695 12 1 0.000080279 0.000085772 0.000125210 13 1 0.000002073 -0.000067491 0.000005231 14 1 -0.000000746 0.000022873 0.000037224 15 1 0.000027830 -0.000024323 -0.000038391 16 1 0.000071614 -0.000038575 -0.000047116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000680590 RMS 0.000155212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000809392 RMS 0.000178647 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 3 4 5 DE= -8.16D-05 DEPred=-8.36D-05 R= 9.76D-01 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.4270D+00 4.4119D-01 Trust test= 9.76D-01 RLast= 1.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00288 0.00470 0.00628 0.01706 0.01781 Eigenvalues --- 0.03159 0.03197 0.03225 0.03269 0.04161 Eigenvalues --- 0.04764 0.05432 0.05609 0.09149 0.09516 Eigenvalues --- 0.12571 0.12713 0.15752 0.15966 0.16000 Eigenvalues --- 0.16001 0.16003 0.16093 0.19439 0.21808 Eigenvalues --- 0.22093 0.24366 0.31018 0.31431 0.33812 Eigenvalues --- 0.35357 0.35401 0.35790 0.35854 0.36534 Eigenvalues --- 0.36592 0.36628 0.36788 0.36800 0.36941 Eigenvalues --- 0.62873 0.63171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.48438063D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97030 0.02970 Iteration 1 RMS(Cart)= 0.00651065 RMS(Int)= 0.00001969 Iteration 2 RMS(Cart)= 0.00002830 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85181 0.00009 -0.00004 0.00027 0.00024 2.85204 R2 2.93429 0.00061 0.00011 0.00139 0.00150 2.93579 R3 2.05346 0.00004 0.00004 0.00006 0.00010 2.05357 R4 2.04805 -0.00015 -0.00004 -0.00027 -0.00031 2.04773 R5 2.48740 0.00024 -0.00001 0.00043 0.00042 2.48782 R6 2.03606 -0.00012 0.00000 -0.00026 -0.00026 2.03580 R7 2.02847 0.00003 0.00000 0.00007 0.00008 2.02855 R8 2.03052 -0.00004 -0.00001 -0.00006 -0.00007 2.03046 R9 2.48767 -0.00013 0.00002 -0.00029 -0.00027 2.48741 R10 2.03113 -0.00001 0.00000 0.00000 0.00000 2.03113 R11 2.02858 0.00000 0.00000 0.00003 0.00002 2.02860 R12 2.85048 0.00010 0.00003 0.00021 0.00024 2.85073 R13 2.03150 -0.00001 -0.00001 0.00002 0.00001 2.03150 R14 2.04871 0.00011 0.00002 0.00031 0.00033 2.04904 R15 2.05462 -0.00015 -0.00006 -0.00021 -0.00027 2.05436 A1 1.94944 0.00060 0.00029 0.00141 0.00170 1.95114 A2 1.90512 -0.00028 -0.00023 -0.00020 -0.00043 1.90468 A3 1.92566 -0.00022 0.00002 -0.00154 -0.00152 1.92414 A4 1.89391 -0.00009 -0.00007 0.00046 0.00040 1.89431 A5 1.90511 -0.00012 -0.00002 -0.00001 -0.00002 1.90509 A6 1.88314 0.00008 0.00000 -0.00015 -0.00015 1.88299 A7 2.18281 -0.00006 0.00016 -0.00119 -0.00102 2.18179 A8 2.01202 0.00000 -0.00011 0.00050 0.00039 2.01241 A9 2.08834 0.00006 -0.00005 0.00068 0.00063 2.08897 A10 2.12613 0.00007 -0.00002 0.00051 0.00050 2.12662 A11 2.12573 -0.00004 0.00003 -0.00036 -0.00033 2.12539 A12 2.03133 -0.00003 -0.00001 -0.00015 -0.00016 2.03116 A13 2.12824 0.00003 -0.00005 0.00040 0.00035 2.12859 A14 2.12591 -0.00005 0.00006 -0.00054 -0.00048 2.12542 A15 2.02903 0.00002 -0.00001 0.00015 0.00014 2.02917 A16 2.17262 0.00013 -0.00025 0.00170 0.00145 2.17407 A17 2.09302 -0.00005 -0.00002 -0.00034 -0.00036 2.09266 A18 2.01743 -0.00008 0.00026 -0.00142 -0.00117 2.01626 A19 1.94623 0.00081 0.00029 0.00226 0.00254 1.94877 A20 1.90978 -0.00025 -0.00011 -0.00080 -0.00091 1.90887 A21 1.89607 -0.00015 -0.00004 0.00023 0.00019 1.89627 A22 1.91659 -0.00027 -0.00021 0.00020 -0.00002 1.91657 A23 1.91613 -0.00027 0.00010 -0.00150 -0.00141 1.91472 A24 1.87764 0.00010 -0.00003 -0.00049 -0.00052 1.87713 D1 2.04401 0.00000 0.00047 -0.00267 -0.00220 2.04181 D2 -1.09151 0.00001 0.00030 -0.00094 -0.00064 -1.09215 D3 -2.14483 0.00009 0.00042 -0.00133 -0.00092 -2.14575 D4 1.00283 0.00010 0.00024 0.00040 0.00064 1.00347 D5 -0.07835 -0.00011 0.00028 -0.00255 -0.00227 -0.08062 D6 3.06931 -0.00010 0.00011 -0.00082 -0.00071 3.06860 D7 -1.18745 -0.00002 0.00045 0.00474 0.00519 -1.18226 D8 2.97191 -0.00005 0.00061 0.00355 0.00416 2.97607 D9 0.92658 0.00006 0.00073 0.00445 0.00518 0.93176 D10 2.99482 0.00000 0.00061 0.00380 0.00441 2.99923 D11 0.87100 -0.00002 0.00076 0.00261 0.00338 0.87437 D12 -1.17433 0.00008 0.00089 0.00351 0.00439 -1.16994 D13 0.94674 0.00002 0.00066 0.00373 0.00438 0.95112 D14 -1.17708 0.00000 0.00081 0.00253 0.00335 -1.17374 D15 3.06077 0.00010 0.00093 0.00343 0.00436 3.06514 D16 -3.13882 0.00003 -0.00017 0.00208 0.00191 -3.13690 D17 0.00626 0.00000 -0.00024 0.00138 0.00114 0.00741 D18 -0.00354 0.00003 0.00001 0.00028 0.00029 -0.00325 D19 3.14154 -0.00001 -0.00006 -0.00042 -0.00048 3.14106 D20 -0.01460 0.00001 -0.00027 -0.00002 -0.00030 -0.01490 D21 -3.13872 0.00008 -0.00010 0.00464 0.00455 -3.13417 D22 3.13077 -0.00011 -0.00030 -0.00386 -0.00416 3.12661 D23 0.00665 -0.00004 -0.00012 0.00080 0.00069 0.00734 D24 -2.07424 0.00000 0.00164 -0.01359 -0.01195 -2.08619 D25 0.04563 0.00004 0.00155 -0.01296 -0.01141 0.03422 D26 2.10663 -0.00016 0.00144 -0.01434 -0.01290 2.09374 D27 1.05055 -0.00007 0.00147 -0.01806 -0.01659 1.03396 D28 -3.11276 -0.00003 0.00138 -0.01744 -0.01606 -3.12882 D29 -1.05175 -0.00023 0.00127 -0.01881 -0.01754 -1.06930 Item Value Threshold Converged? Maximum Force 0.000809 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.020042 0.001800 NO RMS Displacement 0.006506 0.001200 NO Predicted change in Energy=-7.602180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271744 1.464835 -0.145945 2 6 0 -1.320657 0.805453 0.822788 3 6 0 -0.685271 -0.326795 0.604929 4 6 0 -5.443686 -0.188209 -0.046029 5 6 0 -4.342078 0.190302 0.566983 6 6 0 -3.711812 1.554012 0.430052 7 1 0 -1.921968 2.471393 -0.359058 8 1 0 -1.180173 1.325143 1.755934 9 1 0 -3.817781 -0.500632 1.202122 10 1 0 -4.319911 2.176647 -0.216681 11 1 0 -3.667729 2.036830 1.403074 12 1 0 -2.295786 0.916088 -1.080031 13 1 0 -0.021844 -0.753204 1.333187 14 1 0 -0.801014 -0.873001 -0.313086 15 1 0 -5.990324 0.472967 -0.693550 16 1 0 -5.846218 -1.176170 0.073472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509237 0.000000 3 C 2.508116 1.316496 0.000000 4 C 3.578233 4.329154 4.804733 0.000000 5 C 2.533572 3.093999 3.693381 1.316280 0.000000 6 C 1.553552 2.536179 3.567628 2.502274 1.508540 7 H 1.086701 2.129247 3.207577 4.424247 3.452226 8 H 2.197313 1.077300 2.073316 4.869789 3.563582 9 H 2.840876 2.843481 3.193662 2.073416 1.075025 10 H 2.169486 3.457773 4.489195 2.623839 2.135460 11 H 2.162270 2.713258 3.888291 3.194483 2.136226 12 H 1.083613 2.140990 2.641516 3.492550 2.725204 13 H 3.488492 2.092088 1.073462 5.622973 4.487950 14 H 2.767030 2.092234 1.074471 4.700495 3.800561 15 H 3.887353 4.920937 5.519896 1.074825 2.094172 16 H 4.449710 4.996899 5.257305 1.073490 2.091228 6 7 8 9 10 6 C 0.000000 7 H 2.160515 0.000000 8 H 2.866974 2.517407 0.000000 9 H 2.197473 3.855428 3.255325 0.000000 10 H 1.084307 2.420181 3.804501 3.071312 0.000000 11 H 1.087119 2.518260 2.611310 2.549826 1.751713 12 H 2.166202 1.754570 3.074836 3.087360 2.536033 13 H 4.444633 4.107577 2.416603 3.806588 5.427661 14 H 3.862045 3.527552 3.042440 3.396380 4.657497 15 H 2.760934 4.545010 5.464772 3.043256 2.433148 16 H 3.483781 5.375085 5.555108 2.417593 3.695291 11 12 13 14 15 11 H 0.000000 12 H 3.050262 0.000000 13 H 4.591476 3.712273 0.000000 14 H 4.430617 2.454259 1.825287 0.000000 15 H 3.497992 3.741034 6.421364 5.374506 0.000000 16 H 4.103294 4.279449 5.974036 5.069065 1.824483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656691 0.915641 -0.486335 2 6 0 1.695851 0.137308 0.283171 3 6 0 2.268017 -0.973405 -0.131684 4 6 0 -2.527926 -0.688028 -0.185981 5 6 0 -1.351212 -0.397741 0.327507 6 6 0 -0.702216 0.962629 0.265120 7 1 0 1.007933 1.934063 -0.629042 8 1 0 1.960395 0.547275 1.243650 9 1 0 -0.775935 -1.163450 0.815795 10 1 0 -1.364023 1.663089 -0.231961 11 1 0 -0.529726 1.333024 1.272534 12 1 0 0.506773 0.475074 -1.464927 13 1 0 3.000045 -1.488867 0.460562 14 1 0 2.029046 -1.411797 -1.083101 15 1 0 -3.127702 0.049847 -0.687039 16 1 0 -2.942033 -1.676687 -0.127264 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9640414 1.9394898 1.6660701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7499129970 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) = -231.692656391 A.U. after 9 cycles Convg = 0.6174D-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 -0.000044026 -0.000105809 0.000008164 2 6 0.000032772 -0.000023110 0.000015511 3 6 0.000006375 0.000042889 0.000043656 4 6 -0.000025065 0.000064161 -0.000054657 5 6 0.000137553 -0.000050556 -0.000221838 6 6 -0.000004500 -0.000069899 0.000178585 7 1 -0.000039669 0.000004358 0.000096526 8 1 0.000034393 -0.000018531 -0.000037260 9 1 -0.000025411 -0.000012541 0.000043521 10 1 0.000002483 -0.000072736 -0.000085652 11 1 -0.000011805 0.000106773 -0.000050865 12 1 -0.000019663 0.000068263 -0.000038270 13 1 0.000027557 0.000023254 -0.000020233 14 1 -0.000003217 -0.000000765 0.000013204 15 1 -0.000018422 0.000007862 0.000035759 16 1 -0.000049358 0.000036387 0.000073850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221838 RMS 0.000064005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000248509 RMS 0.000071681 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 3 4 5 6 DE= -8.73D-06 DEPred=-7.60D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.4270D+00 1.1738D-01 Trust test= 1.15D+00 RLast= 3.91D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.00345 0.00627 0.01706 0.02036 Eigenvalues --- 0.03176 0.03198 0.03254 0.03506 0.04156 Eigenvalues --- 0.05281 0.05430 0.05592 0.09177 0.09874 Eigenvalues --- 0.12661 0.12977 0.15869 0.15954 0.16000 Eigenvalues --- 0.16002 0.16003 0.16117 0.20464 0.22024 Eigenvalues --- 0.22078 0.23189 0.30848 0.31528 0.32708 Eigenvalues --- 0.35333 0.35389 0.35727 0.35956 0.36459 Eigenvalues --- 0.36580 0.36624 0.36673 0.36793 0.36823 Eigenvalues --- 0.63142 0.63261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.09546332D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18285 -0.16271 -0.02014 Iteration 1 RMS(Cart)= 0.00819120 RMS(Int)= 0.00002920 Iteration 2 RMS(Cart)= 0.00004810 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85204 0.00006 0.00007 0.00012 0.00019 2.85223 R2 2.93579 -0.00003 0.00020 -0.00032 -0.00012 2.93567 R3 2.05357 -0.00003 -0.00001 0.00006 0.00005 2.05362 R4 2.04773 0.00000 -0.00003 -0.00010 -0.00013 2.04761 R5 2.48782 -0.00005 0.00008 0.00005 0.00013 2.48795 R6 2.03580 -0.00004 -0.00004 -0.00012 -0.00017 2.03563 R7 2.02855 -0.00001 0.00001 0.00001 0.00002 2.02857 R8 2.03046 -0.00001 -0.00001 -0.00002 -0.00003 2.03043 R9 2.48741 0.00002 -0.00006 0.00001 -0.00005 2.48736 R10 2.03113 -0.00001 0.00000 -0.00003 -0.00002 2.03110 R11 2.02860 -0.00001 0.00001 0.00000 0.00001 2.02861 R12 2.85073 -0.00006 0.00002 -0.00015 -0.00012 2.85060 R13 2.03150 0.00002 0.00001 0.00006 0.00007 2.03157 R14 2.04904 0.00001 0.00005 0.00019 0.00024 2.04928 R15 2.05436 0.00000 -0.00001 -0.00003 -0.00004 2.05431 A1 1.95114 0.00025 0.00012 0.00103 0.00115 1.95229 A2 1.90468 -0.00010 0.00008 -0.00053 -0.00045 1.90423 A3 1.92414 -0.00001 -0.00029 0.00026 -0.00003 1.92410 A4 1.89431 -0.00013 0.00012 -0.00110 -0.00098 1.89332 A5 1.90509 -0.00006 0.00001 0.00022 0.00023 1.90532 A6 1.88299 0.00004 -0.00003 0.00007 0.00004 1.88303 A7 2.18179 0.00007 -0.00030 0.00011 -0.00019 2.18159 A8 2.01241 -0.00001 0.00015 -0.00007 0.00007 2.01248 A9 2.08897 -0.00006 0.00015 -0.00002 0.00013 2.08909 A10 2.12662 0.00000 0.00010 0.00010 0.00020 2.12683 A11 2.12539 0.00000 -0.00008 -0.00006 -0.00014 2.12525 A12 2.03116 0.00000 -0.00002 -0.00004 -0.00006 2.03110 A13 2.12859 0.00000 0.00010 0.00010 0.00019 2.12878 A14 2.12542 0.00000 -0.00013 -0.00011 -0.00024 2.12519 A15 2.02917 0.00000 0.00003 0.00001 0.00004 2.02921 A16 2.17407 -0.00014 0.00043 -0.00021 0.00022 2.17429 A17 2.09266 0.00005 -0.00005 0.00011 0.00006 2.09272 A18 2.01626 0.00009 -0.00039 0.00018 -0.00022 2.01604 A19 1.94877 0.00025 0.00027 0.00116 0.00143 1.95020 A20 1.90887 -0.00007 -0.00009 -0.00073 -0.00082 1.90805 A21 1.89627 -0.00010 0.00006 -0.00018 -0.00012 1.89615 A22 1.91657 -0.00014 0.00014 -0.00057 -0.00043 1.91614 A23 1.91472 0.00002 -0.00032 0.00047 0.00015 1.91487 A24 1.87713 0.00004 -0.00007 -0.00019 -0.00027 1.87686 D1 2.04181 0.00007 -0.00072 0.00139 0.00067 2.04248 D2 -1.09215 0.00003 -0.00032 -0.00024 -0.00057 -1.09272 D3 -2.14575 0.00000 -0.00045 0.00031 -0.00014 -2.14589 D4 1.00347 -0.00004 -0.00005 -0.00132 -0.00137 1.00210 D5 -0.08062 -0.00001 -0.00061 0.00023 -0.00038 -0.08100 D6 3.06860 -0.00005 -0.00021 -0.00140 -0.00161 3.06699 D7 -1.18226 -0.00011 0.00064 -0.00023 0.00042 -1.18184 D8 2.97607 -0.00005 0.00035 0.00023 0.00058 2.97665 D9 0.93176 0.00001 0.00045 0.00098 0.00143 0.93319 D10 2.99923 -0.00005 0.00039 0.00052 0.00091 3.00015 D11 0.87437 0.00001 0.00010 0.00098 0.00108 0.87545 D12 -1.16994 0.00006 0.00020 0.00172 0.00192 -1.16801 D13 0.95112 0.00000 0.00036 0.00094 0.00129 0.95241 D14 -1.17374 0.00006 0.00006 0.00140 0.00146 -1.17228 D15 3.06514 0.00011 0.00017 0.00214 0.00231 3.06744 D16 -3.13690 -0.00006 0.00047 -0.00172 -0.00125 -3.13816 D17 0.00741 -0.00003 0.00037 -0.00075 -0.00038 0.00703 D18 -0.00325 -0.00001 0.00005 -0.00002 0.00003 -0.00322 D19 3.14106 0.00001 -0.00005 0.00095 0.00090 -3.14122 D20 -0.01490 0.00002 0.00013 0.00156 0.00169 -0.01321 D21 -3.13417 -0.00009 0.00090 -0.00305 -0.00216 -3.13633 D22 3.12661 0.00013 -0.00056 0.00471 0.00416 3.13077 D23 0.00734 0.00003 0.00021 0.00010 0.00031 0.00765 D24 -2.08619 -0.00007 -0.00330 -0.01332 -0.01662 -2.10281 D25 0.03422 -0.00009 -0.00314 -0.01387 -0.01701 0.01721 D26 2.09374 -0.00012 -0.00334 -0.01416 -0.01750 2.07624 D27 1.03396 0.00003 -0.00403 -0.00889 -0.01292 1.02104 D28 -3.12882 0.00001 -0.00387 -0.00944 -0.01331 3.14106 D29 -1.06930 -0.00002 -0.00407 -0.00973 -0.01380 -1.08310 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.027383 0.001800 NO RMS Displacement 0.008181 0.001200 NO Predicted change in Energy=-3.347385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269266 1.464162 -0.145402 2 6 0 -1.319445 0.805484 0.825206 3 6 0 -0.680989 -0.325117 0.607349 4 6 0 -5.451028 -0.185933 -0.042290 5 6 0 -4.341950 0.187241 0.560376 6 6 0 -3.711467 1.550977 0.425426 7 1 0 -1.920807 2.471800 -0.355688 8 1 0 -1.181854 1.324682 1.758954 9 1 0 -3.812989 -0.507385 1.187631 10 1 0 -4.317580 2.172999 -0.223966 11 1 0 -3.671596 2.034438 1.398284 12 1 0 -2.289083 0.916913 -1.080388 13 1 0 -0.017756 -0.750824 1.336208 14 1 0 -0.793362 -0.870201 -0.311732 15 1 0 -6.003670 0.479519 -0.680243 16 1 0 -5.855155 -1.173098 0.078438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509337 0.000000 3 C 2.508142 1.316565 0.000000 4 C 3.585674 4.336524 4.816085 0.000000 5 C 2.534693 3.096433 3.696938 1.316253 0.000000 6 C 1.553488 2.537194 3.568840 2.502337 1.508475 7 H 1.086728 2.129027 3.207387 4.429924 3.452581 8 H 2.197383 1.077211 2.073378 4.873631 3.566029 9 H 2.836734 2.841257 3.190513 2.073453 1.075060 10 H 2.168919 3.458277 4.489595 2.623409 2.135187 11 H 2.162108 2.715025 3.890605 3.189308 2.136258 12 H 1.083546 2.141005 2.641412 3.505968 2.727415 13 H 3.488643 2.092274 1.073471 5.633809 4.492275 14 H 2.766805 2.092202 1.074456 4.715366 3.804107 15 H 3.898890 4.930983 5.535003 1.074813 2.094248 16 H 4.456888 5.004510 5.269802 1.073494 2.091071 6 7 8 9 10 6 C 0.000000 7 H 2.159749 0.000000 8 H 2.868526 2.516672 0.000000 9 H 2.197298 3.851978 3.256647 0.000000 10 H 1.084433 2.418916 3.805836 3.071104 0.000000 11 H 1.087095 2.516538 2.613933 2.554453 1.751625 12 H 2.166262 1.754563 3.074750 3.081368 2.534958 13 H 4.446494 4.107240 2.416933 3.805934 5.428754 14 H 3.862750 3.527327 3.042397 3.390852 4.657132 15 H 2.761290 4.554590 5.469358 3.043356 2.432892 16 H 3.483732 5.380785 5.559027 2.417421 3.694855 11 12 13 14 15 11 H 0.000000 12 H 3.050249 0.000000 13 H 4.594789 3.712170 0.000000 14 H 4.432303 2.453933 1.825246 0.000000 15 H 3.489501 3.761593 6.435136 5.394891 0.000000 16 H 4.098563 4.292772 5.986278 5.085836 1.824499 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659199 0.916415 -0.483388 2 6 0 1.697311 0.136254 0.285879 3 6 0 2.272351 -0.971785 -0.132359 4 6 0 -2.534919 -0.684882 -0.182529 5 6 0 -1.352061 -0.400462 0.319940 6 6 0 -0.702410 0.959772 0.263248 7 1 0 1.009643 1.935950 -0.620192 8 1 0 1.959215 0.542954 1.248368 9 1 0 -0.773257 -1.170473 0.797246 10 1 0 -1.362524 1.661401 -0.234708 11 1 0 -0.533927 1.328019 1.272101 12 1 0 0.513232 0.480159 -1.464431 13 1 0 3.004265 -1.488399 0.459040 14 1 0 2.036454 -1.406269 -1.086314 15 1 0 -3.139341 0.057745 -0.670793 16 1 0 -2.950589 -1.672963 -0.125064 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9916733 1.9333648 1.6615120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6857736595 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) = -231.692660466 A.U. after 9 cycles Convg = 0.7479D-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 -0.000031431 -0.000051844 0.000049751 2 6 -0.000005467 -0.000073557 -0.000071282 3 6 0.000003124 0.000124539 0.000040224 4 6 -0.000103061 0.000063121 0.000039625 5 6 0.000152445 -0.000006179 -0.000020865 6 6 0.000003771 0.000016302 -0.000024341 7 1 -0.000002828 -0.000032888 0.000041378 8 1 0.000012224 -0.000017456 0.000032733 9 1 -0.000009901 -0.000029426 0.000003758 10 1 0.000008894 -0.000082819 0.000008233 11 1 -0.000003418 0.000052382 0.000020484 12 1 -0.000018815 0.000034742 -0.000085573 13 1 -0.000005977 0.000028070 -0.000003717 14 1 -0.000018192 -0.000025057 0.000008523 15 1 0.000026847 -0.000009761 -0.000025939 16 1 -0.000008214 0.000009830 -0.000012991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152445 RMS 0.000046240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153837 RMS 0.000042651 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.08D-06 DEPred=-3.35D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 3.82D-02 DXNew= 1.4270D+00 1.1472D-01 Trust test= 1.22D+00 RLast= 3.82D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00326 0.00627 0.01706 0.02029 Eigenvalues --- 0.03186 0.03199 0.03247 0.03740 0.04161 Eigenvalues --- 0.04898 0.05437 0.05500 0.09197 0.09805 Eigenvalues --- 0.12775 0.12993 0.15924 0.15970 0.16000 Eigenvalues --- 0.16002 0.16012 0.16151 0.21126 0.21701 Eigenvalues --- 0.22081 0.22819 0.30755 0.31495 0.32970 Eigenvalues --- 0.35343 0.35394 0.35706 0.36212 0.36497 Eigenvalues --- 0.36618 0.36629 0.36758 0.36793 0.37179 Eigenvalues --- 0.63166 0.63887 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.10484704D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30813 -0.31766 -0.00841 0.01794 Iteration 1 RMS(Cart)= 0.00352809 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85223 -0.00002 0.00003 -0.00014 -0.00010 2.85213 R2 2.93567 -0.00007 0.00002 -0.00035 -0.00034 2.93533 R3 2.05362 -0.00004 0.00004 -0.00010 -0.00006 2.05356 R4 2.04761 0.00006 -0.00006 0.00018 0.00012 2.04773 R5 2.48795 -0.00013 0.00003 -0.00020 -0.00017 2.48778 R6 2.03563 0.00002 -0.00005 0.00009 0.00004 2.03567 R7 2.02857 -0.00002 0.00001 -0.00005 -0.00004 2.02852 R8 2.03043 0.00001 -0.00001 0.00003 0.00002 2.03045 R9 2.48736 0.00005 0.00000 0.00008 0.00009 2.48744 R10 2.03110 0.00000 -0.00001 -0.00001 -0.00002 2.03108 R11 2.02861 -0.00001 0.00000 -0.00002 -0.00002 2.02859 R12 2.85060 -0.00005 -0.00002 -0.00015 -0.00018 2.85043 R13 2.03157 0.00002 0.00001 0.00004 0.00006 2.03162 R14 2.04928 -0.00006 0.00008 -0.00017 -0.00009 2.04919 R15 2.05431 0.00004 -0.00005 0.00015 0.00010 2.05442 A1 1.95229 0.00001 0.00051 -0.00032 0.00020 1.95249 A2 1.90423 -0.00003 -0.00028 -0.00041 -0.00068 1.90355 A3 1.92410 0.00005 0.00002 0.00073 0.00074 1.92485 A4 1.89332 -0.00001 -0.00035 -0.00018 -0.00053 1.89280 A5 1.90532 0.00000 0.00006 0.00033 0.00039 1.90570 A6 1.88303 -0.00001 0.00001 -0.00016 -0.00015 1.88288 A7 2.18159 0.00009 0.00005 0.00033 0.00038 2.18198 A8 2.01248 -0.00001 -0.00005 -0.00001 -0.00006 2.01243 A9 2.08909 -0.00007 0.00000 -0.00033 -0.00032 2.08877 A10 2.12683 -0.00003 0.00005 -0.00022 -0.00018 2.12665 A11 2.12525 0.00003 -0.00002 0.00017 0.00014 2.12540 A12 2.03110 0.00001 -0.00002 0.00006 0.00004 2.03114 A13 2.12878 -0.00002 0.00003 -0.00012 -0.00010 2.12869 A14 2.12519 0.00003 -0.00003 0.00017 0.00014 2.12533 A15 2.02921 -0.00001 0.00001 -0.00004 -0.00004 2.02917 A16 2.17429 -0.00015 -0.00009 -0.00057 -0.00066 2.17363 A17 2.09272 0.00005 0.00001 0.00016 0.00017 2.09289 A18 2.01604 0.00010 0.00010 0.00041 0.00051 2.01655 A19 1.95020 0.00007 0.00059 0.00007 0.00066 1.95086 A20 1.90805 0.00000 -0.00031 0.00010 -0.00021 1.90784 A21 1.89615 -0.00003 -0.00006 0.00009 0.00003 1.89617 A22 1.91614 -0.00007 -0.00026 -0.00039 -0.00065 1.91549 A23 1.91487 0.00001 0.00012 0.00007 0.00019 1.91506 A24 1.87686 0.00001 -0.00009 0.00006 -0.00003 1.87683 D1 2.04248 0.00003 0.00051 0.00112 0.00164 2.04411 D2 -1.09272 0.00002 0.00001 0.00117 0.00118 -1.09154 D3 -2.14589 0.00000 0.00022 0.00043 0.00065 -2.14524 D4 1.00210 -0.00001 -0.00028 0.00047 0.00019 1.00229 D5 -0.08100 0.00000 0.00008 0.00041 0.00049 -0.08051 D6 3.06699 -0.00001 -0.00042 0.00046 0.00004 3.06702 D7 -1.18184 -0.00006 0.00035 -0.00026 0.00009 -1.18175 D8 2.97665 -0.00002 0.00051 0.00012 0.00062 2.97727 D9 0.93319 -0.00002 0.00083 -0.00007 0.00077 0.93395 D10 3.00015 -0.00001 0.00061 0.00056 0.00117 3.00131 D11 0.87545 0.00003 0.00076 0.00094 0.00170 0.87715 D12 -1.16801 0.00003 0.00109 0.00076 0.00184 -1.16617 D13 0.95241 0.00000 0.00075 0.00068 0.00143 0.95384 D14 -1.17228 0.00004 0.00091 0.00105 0.00196 -1.17032 D15 3.06744 0.00004 0.00123 0.00087 0.00211 3.06955 D16 -3.13816 -0.00002 -0.00051 0.00001 -0.00050 -3.13866 D17 0.00703 -0.00003 -0.00027 -0.00083 -0.00110 0.00593 D18 -0.00322 0.00000 0.00001 -0.00004 -0.00002 -0.00325 D19 -3.14122 -0.00002 0.00025 -0.00088 -0.00063 3.14133 D20 -0.01321 0.00005 0.00036 0.00172 0.00208 -0.01113 D21 -3.13633 0.00002 -0.00077 0.00171 0.00094 -3.13538 D22 3.13077 0.00001 0.00114 -0.00075 0.00039 3.13115 D23 0.00765 -0.00002 0.00002 -0.00076 -0.00075 0.00690 D24 -2.10281 -0.00002 -0.00401 -0.00259 -0.00660 -2.10941 D25 0.01721 -0.00002 -0.00420 -0.00268 -0.00688 0.01033 D26 2.07624 -0.00004 -0.00440 -0.00280 -0.00720 2.06905 D27 1.02104 0.00001 -0.00293 -0.00258 -0.00551 1.01552 D28 3.14106 0.00001 -0.00312 -0.00267 -0.00579 3.13527 D29 -1.08310 -0.00001 -0.00332 -0.00279 -0.00611 -1.08920 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.010616 0.001800 NO RMS Displacement 0.003527 0.001200 NO Predicted change in Energy=-7.134532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268575 1.463365 -0.145549 2 6 0 -1.319279 0.805167 0.825815 3 6 0 -0.678468 -0.324041 0.608194 4 6 0 -5.454369 -0.184281 -0.040118 5 6 0 -4.341960 0.185875 0.558356 6 6 0 -3.711260 1.549434 0.423678 7 1 0 -1.920489 2.471439 -0.354196 8 1 0 -1.183732 1.323824 1.760186 9 1 0 -3.811286 -0.510725 1.182014 10 1 0 -4.316944 2.170680 -0.226780 11 1 0 -3.672787 2.033594 1.396306 12 1 0 -2.286909 0.917339 -1.081355 13 1 0 -0.015497 -0.748786 1.337818 14 1 0 -0.788889 -0.869191 -0.311097 15 1 0 -6.008153 0.483115 -0.675025 16 1 0 -5.859402 -1.171150 0.079917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509283 0.000000 3 C 2.508264 1.316477 0.000000 4 C 3.588195 4.339103 4.821730 0.000000 5 C 2.535033 3.097040 3.699146 1.316298 0.000000 6 C 1.553308 2.537167 3.569564 2.501860 1.508381 7 H 1.086697 2.128459 3.206793 4.431682 3.452547 8 H 2.197312 1.077231 2.073123 4.873789 3.565632 9 H 2.835386 2.840519 3.190403 2.073619 1.075089 10 H 2.168573 3.458117 4.489914 2.621912 2.134600 11 H 2.162010 2.715417 3.891723 3.186898 2.136356 12 H 1.083612 2.141538 2.642476 3.511488 2.728906 13 H 3.488603 2.092073 1.073448 5.639035 4.494379 14 H 2.767254 2.092214 1.074466 4.723266 3.807024 15 H 3.902010 4.933739 5.541092 1.074803 2.094225 16 H 4.459321 5.007486 5.276244 1.073486 2.091184 6 7 8 9 10 6 C 0.000000 7 H 2.159176 0.000000 8 H 2.868023 2.516037 0.000000 9 H 2.197575 3.850760 3.256362 0.000000 10 H 1.084387 2.418613 3.805551 3.070884 0.000000 11 H 1.087151 2.515256 2.613729 2.557081 1.751611 12 H 2.166436 1.754494 3.075156 3.079924 2.534207 13 H 4.447037 4.106307 2.416378 3.806437 5.428969 14 H 3.863922 3.527348 3.042274 3.390097 4.657800 15 H 2.760417 4.556903 5.469195 3.043442 2.430841 16 H 3.483427 5.382560 5.559685 2.417759 3.693382 11 12 13 14 15 11 H 0.000000 12 H 3.050490 0.000000 13 H 4.595741 3.713177 0.000000 14 H 4.433763 2.455412 1.825255 0.000000 15 H 3.485446 3.768463 6.440578 5.403877 0.000000 16 H 4.096895 4.298029 5.992657 5.094524 1.824461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659804 0.916526 -0.482245 2 6 0 1.697467 0.135760 0.286907 3 6 0 2.275082 -0.970300 -0.132739 4 6 0 -2.537855 -0.683292 -0.181086 5 6 0 -1.352372 -0.402042 0.317079 6 6 0 -0.702605 0.958126 0.262656 7 1 0 1.010002 1.936540 -0.615824 8 1 0 1.957227 0.540522 1.250815 9 1 0 -0.772338 -1.174252 0.789380 10 1 0 -1.362441 1.659752 -0.235573 11 1 0 -0.535694 1.325680 1.272083 12 1 0 0.515427 0.482954 -1.464785 13 1 0 3.006823 -1.486821 0.458914 14 1 0 2.041271 -1.403506 -1.087800 15 1 0 -3.143002 0.061571 -0.665005 16 1 0 -2.954408 -1.671108 -0.125640 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0065155 1.9305438 1.6596998 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6666628305 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) = -231.692661158 A.U. after 9 cycles Convg = 0.3293D-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 -0.000001777 0.000025270 0.000049610 2 6 -0.000027908 -0.000024206 -0.000041744 3 6 -0.000007382 -0.000008731 0.000013915 4 6 0.000026668 -0.000030952 -0.000049538 5 6 0.000029142 -0.000031494 -0.000000061 6 6 0.000001335 0.000035380 -0.000023794 7 1 0.000008434 -0.000001965 -0.000016550 8 1 -0.000000866 0.000006957 0.000010222 9 1 -0.000018313 0.000003210 0.000006998 10 1 -0.000002693 -0.000011871 0.000017955 11 1 0.000006210 0.000012781 0.000006368 12 1 0.000001011 -0.000003225 -0.000006319 13 1 0.000007558 0.000006392 -0.000000776 14 1 0.000010333 0.000000618 -0.000002833 15 1 -0.000011781 0.000010302 0.000018501 16 1 -0.000019973 0.000011535 0.000018044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049610 RMS 0.000019170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035409 RMS 0.000011672 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -6.92D-07 DEPred=-7.13D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 1.67D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00208 0.00316 0.00620 0.01706 0.02013 Eigenvalues --- 0.03183 0.03200 0.03237 0.04075 0.04262 Eigenvalues --- 0.04927 0.05432 0.05491 0.09210 0.09876 Eigenvalues --- 0.12689 0.12877 0.15750 0.15971 0.15999 Eigenvalues --- 0.16004 0.16005 0.16128 0.19885 0.22007 Eigenvalues --- 0.22175 0.23015 0.30875 0.31710 0.32913 Eigenvalues --- 0.35371 0.35405 0.35681 0.36120 0.36525 Eigenvalues --- 0.36612 0.36628 0.36765 0.36793 0.37025 Eigenvalues --- 0.63202 0.63548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.80305374D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88723 0.19400 -0.13688 0.04625 0.00940 Iteration 1 RMS(Cart)= 0.00053055 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85213 -0.00002 0.00000 -0.00006 -0.00006 2.85207 R2 2.93533 -0.00001 -0.00002 0.00000 -0.00002 2.93531 R3 2.05356 0.00000 0.00002 -0.00001 0.00001 2.05357 R4 2.04773 0.00001 -0.00002 0.00004 0.00002 2.04775 R5 2.48778 0.00000 0.00000 -0.00001 0.00000 2.48778 R6 2.03567 0.00001 -0.00001 0.00004 0.00003 2.03571 R7 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R8 2.03045 0.00000 0.00000 0.00001 0.00000 2.03045 R9 2.48744 0.00001 0.00001 0.00001 0.00002 2.48746 R10 2.03108 0.00000 0.00000 0.00000 0.00000 2.03109 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.85043 0.00003 0.00001 0.00008 0.00009 2.85052 R13 2.03162 -0.00001 -0.00001 -0.00001 -0.00002 2.03161 R14 2.04919 -0.00002 0.00002 -0.00007 -0.00005 2.04915 R15 2.05442 0.00001 -0.00002 0.00004 0.00003 2.05444 A1 1.95249 -0.00002 0.00007 -0.00010 -0.00004 1.95245 A2 1.90355 0.00001 -0.00001 0.00003 0.00003 1.90358 A3 1.92485 0.00000 0.00000 -0.00004 -0.00003 1.92482 A4 1.89280 0.00001 -0.00006 0.00018 0.00012 1.89292 A5 1.90570 0.00001 -0.00003 0.00003 0.00000 1.90570 A6 1.88288 -0.00001 0.00003 -0.00011 -0.00008 1.88280 A7 2.18198 0.00004 0.00005 0.00012 0.00017 2.18214 A8 2.01243 -0.00002 -0.00004 -0.00004 -0.00009 2.01234 A9 2.08877 -0.00002 0.00000 -0.00007 -0.00008 2.08869 A10 2.12665 -0.00001 0.00000 -0.00006 -0.00005 2.12659 A11 2.12540 0.00001 0.00000 0.00006 0.00006 2.12546 A12 2.03114 0.00000 0.00000 0.00000 -0.00001 2.03113 A13 2.12869 -0.00001 -0.00001 -0.00005 -0.00006 2.12863 A14 2.12533 0.00001 0.00001 0.00007 0.00008 2.12540 A15 2.02917 0.00000 0.00000 -0.00002 -0.00002 2.02916 A16 2.17363 -0.00001 -0.00007 -0.00004 -0.00011 2.17352 A17 2.09289 0.00000 0.00000 -0.00002 -0.00002 2.09287 A18 2.01655 0.00002 0.00007 0.00006 0.00013 2.01668 A19 1.95086 -0.00001 -0.00001 0.00001 0.00000 1.95087 A20 1.90784 0.00002 -0.00003 0.00012 0.00010 1.90794 A21 1.89617 0.00000 -0.00004 0.00000 -0.00004 1.89613 A22 1.91549 0.00000 -0.00003 -0.00005 -0.00008 1.91541 A23 1.91506 0.00001 0.00010 -0.00005 0.00005 1.91511 A24 1.87683 0.00000 0.00000 -0.00004 -0.00003 1.87679 D1 2.04411 0.00000 0.00014 0.00053 0.00068 2.04479 D2 -1.09154 0.00000 -0.00005 0.00056 0.00051 -1.09103 D3 -2.14524 0.00001 0.00010 0.00072 0.00082 -2.14442 D4 1.00229 0.00001 -0.00009 0.00075 0.00066 1.00295 D5 -0.08051 0.00001 0.00013 0.00059 0.00072 -0.07979 D6 3.06702 0.00000 -0.00006 0.00062 0.00056 3.06758 D7 -1.18175 0.00000 -0.00012 0.00067 0.00054 -1.18121 D8 2.97727 0.00001 -0.00006 0.00064 0.00058 2.97785 D9 0.93395 0.00001 -0.00003 0.00061 0.00058 0.93454 D10 3.00131 0.00000 -0.00011 0.00056 0.00045 3.00177 D11 0.87715 0.00000 -0.00005 0.00054 0.00049 0.87764 D12 -1.16617 0.00000 -0.00002 0.00051 0.00050 -1.16567 D13 0.95384 0.00000 -0.00009 0.00057 0.00048 0.95432 D14 -1.17032 0.00000 -0.00003 0.00055 0.00051 -1.16980 D15 3.06955 0.00000 0.00000 0.00052 0.00052 3.07007 D16 -3.13866 -0.00001 -0.00021 -0.00008 -0.00029 -3.13894 D17 0.00593 0.00001 -0.00005 0.00010 0.00005 0.00598 D18 -0.00325 -0.00001 -0.00001 -0.00011 -0.00012 -0.00336 D19 3.14133 0.00001 0.00015 0.00007 0.00022 3.14156 D20 -0.01113 -0.00001 -0.00017 -0.00007 -0.00024 -0.01137 D21 -3.13538 -0.00003 -0.00057 -0.00005 -0.00062 -3.13600 D22 3.13115 0.00003 0.00043 0.00026 0.00069 3.13184 D23 0.00690 0.00002 0.00003 0.00028 0.00031 0.00721 D24 -2.10941 -0.00001 0.00058 -0.00035 0.00023 -2.10918 D25 0.01033 0.00000 0.00052 -0.00022 0.00030 0.01063 D26 2.06905 0.00000 0.00056 -0.00033 0.00024 2.06928 D27 1.01552 0.00000 0.00096 -0.00037 0.00059 1.01611 D28 3.13527 0.00001 0.00090 -0.00025 0.00066 3.13593 D29 -1.08920 0.00001 0.00095 -0.00035 0.00060 -1.08861 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001806 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-6.021080D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268578 1.463376 -0.145514 2 6 0 -1.319560 0.804807 0.825817 3 6 0 -0.678259 -0.324072 0.607937 4 6 0 -5.454210 -0.184378 -0.040187 5 6 0 -4.341980 0.185938 0.558545 6 6 0 -3.711307 1.549530 0.423557 7 1 0 -1.920230 2.471396 -0.354006 8 1 0 -1.184504 1.323044 1.760513 9 1 0 -3.811730 -0.510386 1.182857 10 1 0 -4.317038 2.170521 -0.227058 11 1 0 -3.672906 2.033996 1.396051 12 1 0 -2.286875 0.917518 -1.081432 13 1 0 -0.015345 -0.748807 1.337620 14 1 0 -0.787934 -0.868793 -0.311700 15 1 0 -6.007845 0.482953 -0.675296 16 1 0 -5.859699 -1.170984 0.080459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509250 0.000000 3 C 2.508341 1.316475 0.000000 4 C 3.588097 4.338639 4.821752 0.000000 5 C 2.535063 3.096685 3.699379 1.316309 0.000000 6 C 1.553297 2.537101 3.569841 2.501841 1.508428 7 H 1.086702 2.128452 3.206629 4.431776 3.452673 8 H 2.197238 1.077250 2.073092 4.872909 3.564743 9 H 2.835776 2.840444 3.191221 2.073610 1.075080 10 H 2.168614 3.458120 4.490092 2.621761 2.134565 11 H 2.161983 2.715568 3.892239 3.187007 2.136445 12 H 1.083623 2.141496 2.642567 3.511464 2.729138 13 H 3.488625 2.092041 1.073449 5.638989 4.494495 14 H 2.767479 2.092249 1.074467 4.724011 3.808022 15 H 3.901796 4.933249 5.540980 1.074804 2.094203 16 H 4.459491 5.007212 5.276629 1.073483 2.091237 6 7 8 9 10 6 C 0.000000 7 H 2.159259 0.000000 8 H 2.867661 2.516187 0.000000 9 H 2.197697 3.851071 3.255376 0.000000 10 H 1.084362 2.418952 3.805447 3.070905 0.000000 11 H 1.087165 2.515133 2.613509 2.557070 1.751579 12 H 2.166435 1.754456 3.075115 3.080762 2.534074 13 H 4.447247 4.106081 2.416266 3.807012 5.429112 14 H 3.864583 3.527144 3.042283 3.391976 4.658236 15 H 2.760281 4.556943 5.468413 3.043415 2.430562 16 H 3.483461 5.382853 5.558795 2.417819 3.693240 11 12 13 14 15 11 H 0.000000 12 H 3.050497 0.000000 13 H 4.596212 3.713261 0.000000 14 H 4.434598 2.455650 1.825253 0.000000 15 H 3.485421 3.768210 6.440429 5.404340 0.000000 16 H 4.096919 4.298476 5.992926 5.095872 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659781 0.916628 -0.482097 2 6 0 1.697152 0.135536 0.287053 3 6 0 2.275333 -0.970118 -0.132877 4 6 0 -2.537649 -0.683509 -0.181361 5 6 0 -1.352361 -0.402071 0.317192 6 6 0 -0.702741 0.958211 0.262574 7 1 0 1.010198 1.936595 -0.615493 8 1 0 1.956356 0.539828 1.251329 9 1 0 -0.772646 -1.174058 0.790228 10 1 0 -1.362662 1.659580 -0.235850 11 1 0 -0.536003 1.326054 1.271938 12 1 0 0.515528 0.483267 -1.464761 13 1 0 3.007017 -1.486613 0.458871 14 1 0 2.042329 -1.402844 -1.088354 15 1 0 -3.142688 0.061291 -0.665515 16 1 0 -2.954514 -1.671157 -0.125299 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059853 1.9305619 1.6597383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660676909 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) = -231.692661216 A.U. after 8 cycles Convg = 0.3229D-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 -0.000009554 0.000001134 0.000011610 2 6 -0.000003165 -0.000004237 -0.000005999 3 6 0.000007023 0.000005068 -0.000003276 4 6 -0.000002304 0.000002384 0.000006752 5 6 0.000000135 -0.000009629 0.000004247 6 6 0.000015022 0.000010512 -0.000011398 7 1 0.000000915 0.000000718 -0.000004277 8 1 -0.000003000 -0.000000450 0.000005087 9 1 -0.000000686 0.000001816 -0.000002963 10 1 -0.000001689 0.000001293 0.000001468 11 1 0.000000285 -0.000002005 0.000002949 12 1 -0.000002858 -0.000003493 -0.000001160 13 1 -0.000000955 -0.000000774 0.000001830 14 1 -0.000001368 -0.000001431 0.000001420 15 1 0.000000444 -0.000000535 -0.000003472 16 1 0.000001756 -0.000000372 -0.000002818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015022 RMS 0.000004902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013765 RMS 0.000002672 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -5.86D-08 DEPred=-6.02D-08 R= 9.74D-01 Trust test= 9.74D-01 RLast= 2.78D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00341 0.00527 0.01706 0.02030 Eigenvalues --- 0.03187 0.03203 0.03241 0.04132 0.04970 Eigenvalues --- 0.05117 0.05429 0.05553 0.09231 0.09869 Eigenvalues --- 0.12538 0.12898 0.15667 0.15950 0.15998 Eigenvalues --- 0.16004 0.16014 0.16133 0.19342 0.21895 Eigenvalues --- 0.22139 0.22892 0.30741 0.31556 0.33022 Eigenvalues --- 0.35328 0.35391 0.35765 0.36041 0.36431 Eigenvalues --- 0.36612 0.36626 0.36721 0.36792 0.36915 Eigenvalues --- 0.63212 0.63558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.54100569D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01796 0.00586 -0.04162 0.01197 0.00582 Iteration 1 RMS(Cart)= 0.00024049 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85207 0.00000 -0.00001 0.00000 -0.00001 2.85206 R2 2.93531 -0.00001 -0.00002 -0.00004 -0.00005 2.93525 R3 2.05357 0.00000 0.00000 0.00001 0.00001 2.05357 R4 2.04775 0.00000 0.00001 0.00000 0.00001 2.04776 R5 2.48778 0.00000 -0.00001 0.00001 0.00000 2.48778 R6 2.03571 0.00000 0.00001 0.00001 0.00001 2.03572 R7 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.48746 0.00000 0.00000 0.00000 0.00000 2.48747 R10 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R11 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R12 2.85052 0.00001 0.00000 0.00003 0.00003 2.85054 R13 2.03161 0.00000 0.00000 -0.00001 -0.00001 2.03160 R14 2.04915 0.00000 -0.00001 0.00001 0.00000 2.04914 R15 2.05444 0.00000 0.00001 0.00000 0.00001 2.05445 A1 1.95245 0.00000 -0.00003 0.00001 -0.00001 1.95244 A2 1.90358 0.00000 -0.00001 0.00001 0.00001 1.90359 A3 1.92482 0.00000 0.00003 -0.00001 0.00001 1.92483 A4 1.89292 0.00000 0.00000 0.00001 0.00001 1.89293 A5 1.90570 0.00000 0.00001 -0.00001 -0.00001 1.90570 A6 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A7 2.18214 0.00001 0.00002 0.00003 0.00005 2.18219 A8 2.01234 0.00000 -0.00001 -0.00002 -0.00003 2.01231 A9 2.08869 0.00000 -0.00002 -0.00001 -0.00002 2.08867 A10 2.12659 0.00000 -0.00001 0.00000 -0.00001 2.12658 A11 2.12546 0.00000 0.00001 0.00001 0.00001 2.12547 A12 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 A13 2.12863 0.00000 -0.00001 0.00001 0.00000 2.12862 A14 2.12540 0.00000 0.00001 0.00000 0.00001 2.12541 A15 2.02916 0.00000 0.00000 0.00000 -0.00001 2.02915 A16 2.17352 0.00000 -0.00003 0.00001 -0.00002 2.17350 A17 2.09287 0.00000 0.00000 0.00000 0.00001 2.09287 A18 2.01668 0.00000 0.00003 -0.00001 0.00001 2.01670 A19 1.95087 -0.00001 -0.00002 0.00000 -0.00003 1.95084 A20 1.90794 0.00000 0.00002 0.00003 0.00004 1.90798 A21 1.89613 0.00000 0.00000 -0.00001 -0.00001 1.89613 A22 1.91541 0.00000 -0.00001 0.00000 -0.00001 1.91540 A23 1.91511 0.00000 0.00001 -0.00001 0.00000 1.91511 A24 1.87679 0.00000 0.00001 0.00000 0.00000 1.87680 D1 2.04479 0.00000 0.00005 0.00039 0.00044 2.04523 D2 -1.09103 0.00000 0.00005 0.00038 0.00044 -1.09059 D3 -2.14442 0.00000 0.00004 0.00042 0.00046 -2.14396 D4 1.00295 0.00000 0.00004 0.00041 0.00045 1.00340 D5 -0.07979 0.00000 0.00004 0.00041 0.00046 -0.07934 D6 3.06758 0.00000 0.00004 0.00040 0.00045 3.06803 D7 -1.18121 0.00000 -0.00003 -0.00015 -0.00017 -1.18138 D8 2.97785 0.00000 -0.00001 -0.00017 -0.00018 2.97767 D9 0.93454 0.00000 -0.00003 -0.00017 -0.00020 0.93434 D10 3.00177 0.00000 -0.00001 -0.00018 -0.00018 3.00158 D11 0.87764 0.00000 0.00001 -0.00019 -0.00018 0.87745 D12 -1.16567 0.00000 -0.00001 -0.00020 -0.00021 -1.16588 D13 0.95432 0.00000 -0.00001 -0.00017 -0.00017 0.95415 D14 -1.16980 0.00000 0.00001 -0.00019 -0.00017 -1.16998 D15 3.07007 0.00000 -0.00001 -0.00019 -0.00020 3.06987 D16 -3.13894 0.00000 -0.00001 0.00003 0.00002 -3.13892 D17 0.00598 0.00000 -0.00003 -0.00003 -0.00005 0.00593 D18 -0.00336 0.00000 0.00000 0.00004 0.00003 -0.00333 D19 3.14156 0.00000 -0.00002 -0.00002 -0.00004 3.14152 D20 -0.01137 0.00000 0.00002 0.00000 0.00001 -0.01136 D21 -3.13600 0.00000 0.00002 0.00002 0.00004 -3.13596 D22 3.13184 0.00000 -0.00003 -0.00002 -0.00004 3.13180 D23 0.00721 0.00000 -0.00002 0.00000 -0.00002 0.00719 D24 -2.10918 0.00000 0.00021 -0.00014 0.00007 -2.10911 D25 0.01063 0.00000 0.00021 -0.00011 0.00010 0.01073 D26 2.06928 0.00000 0.00022 -0.00012 0.00010 2.06939 D27 1.01611 0.00000 0.00021 -0.00016 0.00005 1.01616 D28 3.13593 0.00000 0.00020 -0.00013 0.00008 3.13600 D29 -1.08861 0.00000 0.00021 -0.00014 0.00008 -1.08853 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001036 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-5.227585D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5533 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3165 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0772 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0734 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3163 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0748 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0735 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5084 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0844 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0872 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.8672 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0669 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.2838 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.4561 -DE/DX = 0.0 ! ! A5 A(6,1,12) 109.1888 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.8767 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0276 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.2985 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.6731 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.8449 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.7798 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.3751 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.9613 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.7766 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.262 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.5336 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.9125 -DE/DX = 0.0 ! ! A18 A(6,5,9) 115.5474 -DE/DX = 0.0 ! ! A19 A(1,6,5) 111.7763 -DE/DX = 0.0 ! ! A20 A(1,6,10) 109.3166 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.6405 -DE/DX = 0.0 ! ! A22 A(5,6,10) 109.7449 -DE/DX = 0.0 ! ! A23 A(5,6,11) 109.7279 -DE/DX = 0.0 ! ! A24 A(10,6,11) 107.5324 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 117.1577 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -62.5112 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -122.8663 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.4649 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -4.5718 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 175.7593 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -67.6783 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 170.6181 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 53.545 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 171.9885 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 50.2849 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -66.7882 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 54.6788 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -67.0248 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 175.9021 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) -179.848 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) 0.3425 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) -0.1926 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) 179.998 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) -0.6515 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) -179.6796 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) 179.4414 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) 0.4133 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -120.8474 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) 0.6091 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 118.5612 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) 58.2189 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 179.6753 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -62.3725 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.268578 1.463376 -0.145514 2 6 0 -1.319560 0.804807 0.825817 3 6 0 -0.678259 -0.324072 0.607937 4 6 0 -5.454210 -0.184378 -0.040187 5 6 0 -4.341980 0.185938 0.558545 6 6 0 -3.711307 1.549530 0.423557 7 1 0 -1.920230 2.471396 -0.354006 8 1 0 -1.184504 1.323044 1.760513 9 1 0 -3.811730 -0.510386 1.182857 10 1 0 -4.317038 2.170521 -0.227058 11 1 0 -3.672906 2.033996 1.396051 12 1 0 -2.286875 0.917518 -1.081432 13 1 0 -0.015345 -0.748807 1.337620 14 1 0 -0.787934 -0.868793 -0.311700 15 1 0 -6.007845 0.482953 -0.675296 16 1 0 -5.859699 -1.170984 0.080459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509250 0.000000 3 C 2.508341 1.316475 0.000000 4 C 3.588097 4.338639 4.821752 0.000000 5 C 2.535063 3.096685 3.699379 1.316309 0.000000 6 C 1.553297 2.537101 3.569841 2.501841 1.508428 7 H 1.086702 2.128452 3.206629 4.431776 3.452673 8 H 2.197238 1.077250 2.073092 4.872909 3.564743 9 H 2.835776 2.840444 3.191221 2.073610 1.075080 10 H 2.168614 3.458120 4.490092 2.621761 2.134565 11 H 2.161983 2.715568 3.892239 3.187007 2.136445 12 H 1.083623 2.141496 2.642567 3.511464 2.729138 13 H 3.488625 2.092041 1.073449 5.638989 4.494495 14 H 2.767479 2.092249 1.074467 4.724011 3.808022 15 H 3.901796 4.933249 5.540980 1.074804 2.094203 16 H 4.459491 5.007212 5.276629 1.073483 2.091237 6 7 8 9 10 6 C 0.000000 7 H 2.159259 0.000000 8 H 2.867661 2.516187 0.000000 9 H 2.197697 3.851071 3.255376 0.000000 10 H 1.084362 2.418952 3.805447 3.070905 0.000000 11 H 1.087165 2.515133 2.613509 2.557070 1.751579 12 H 2.166435 1.754456 3.075115 3.080762 2.534074 13 H 4.447247 4.106081 2.416266 3.807012 5.429112 14 H 3.864583 3.527144 3.042283 3.391976 4.658236 15 H 2.760281 4.556943 5.468413 3.043415 2.430562 16 H 3.483461 5.382853 5.558795 2.417819 3.693240 11 12 13 14 15 11 H 0.000000 12 H 3.050497 0.000000 13 H 4.596212 3.713261 0.000000 14 H 4.434598 2.455650 1.825253 0.000000 15 H 3.485421 3.768210 6.440429 5.404340 0.000000 16 H 4.096919 4.298476 5.992926 5.095872 1.824450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659781 0.916628 -0.482097 2 6 0 1.697152 0.135536 0.287053 3 6 0 2.275333 -0.970118 -0.132877 4 6 0 -2.537649 -0.683509 -0.181361 5 6 0 -1.352361 -0.402071 0.317192 6 6 0 -0.702741 0.958211 0.262574 7 1 0 1.010198 1.936595 -0.615493 8 1 0 1.956356 0.539828 1.251329 9 1 0 -0.772646 -1.174058 0.790228 10 1 0 -1.362662 1.659580 -0.235850 11 1 0 -0.536003 1.326054 1.271938 12 1 0 0.515528 0.483267 -1.464761 13 1 0 3.007017 -1.486613 0.458871 14 1 0 2.042329 -1.402844 -1.088354 15 1 0 -3.142688 0.061291 -0.665515 16 1 0 -2.954514 -1.671157 -0.125299 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0059853 1.9305619 1.6597383 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76629 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59745 -0.54804 -0.52247 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18421 0.19629 0.29152 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33292 0.35809 0.36381 0.37590 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43551 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60599 0.86677 0.87428 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02701 1.04079 Alpha virt. eigenvalues -- 1.08681 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40320 1.43621 Alpha virt. eigenvalues -- 1.44692 1.53725 1.59670 1.63881 1.66025 Alpha virt. eigenvalues -- 1.73922 1.77063 2.01317 2.08159 2.33005 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455905 0.270175 -0.078913 0.000541 -0.090447 0.248866 2 C 0.270175 5.288905 0.541959 0.000198 -0.000174 -0.091473 3 C -0.078913 0.541959 5.195669 0.000054 0.000109 0.000612 4 C 0.000541 0.000198 0.000054 5.195740 0.544563 -0.080363 5 C -0.090447 -0.000174 0.000109 0.544563 5.290715 0.265659 6 C 0.248866 -0.091473 0.000612 -0.080363 0.265659 5.462598 7 H 0.386852 -0.048690 0.001064 -0.000026 0.004085 -0.044836 8 H -0.040625 0.397760 -0.041057 0.000000 0.000154 0.000041 9 H -0.001727 0.004260 0.001677 -0.038969 0.394983 -0.039531 10 H -0.037511 0.003525 -0.000048 0.001973 -0.050613 0.393960 11 H -0.048713 -0.001452 0.000181 0.000664 -0.048370 0.383744 12 H 0.388733 -0.048852 0.001848 0.000862 -0.000313 -0.041341 13 H 0.002579 -0.051576 0.395993 0.000000 0.000002 -0.000071 14 H -0.001786 -0.054379 0.399409 0.000004 0.000067 0.000001 15 H 0.000012 -0.000001 0.000000 0.399797 -0.054819 -0.001840 16 H -0.000070 0.000001 0.000000 0.396778 -0.051774 0.002671 7 8 9 10 11 12 1 C 0.386852 -0.040625 -0.001727 -0.037511 -0.048713 0.388733 2 C -0.048690 0.397760 0.004260 0.003525 -0.001452 -0.048852 3 C 0.001064 -0.041057 0.001677 -0.000048 0.000181 0.001848 4 C -0.000026 0.000000 -0.038969 0.001973 0.000664 0.000862 5 C 0.004085 0.000154 0.394983 -0.050613 -0.048370 -0.000313 6 C -0.044836 0.000041 -0.039531 0.393960 0.383744 -0.041341 7 H 0.503834 -0.000658 0.000020 -0.002191 -0.000458 -0.021921 8 H -0.000658 0.460394 0.000078 -0.000037 0.001975 0.002209 9 H 0.000020 0.000078 0.441871 0.002173 -0.000048 0.000339 10 H -0.002191 -0.000037 0.002173 0.491685 -0.023284 -0.000745 11 H -0.000458 0.001975 -0.000048 -0.023284 0.514254 0.003157 12 H -0.021921 0.002209 0.000339 -0.000745 0.003157 0.489412 13 H -0.000063 -0.002096 0.000035 0.000001 0.000000 0.000054 14 H 0.000055 0.002299 0.000050 0.000000 0.000006 0.002247 15 H -0.000001 0.000000 0.002189 0.002396 0.000083 0.000046 16 H 0.000001 0.000000 -0.001941 0.000058 -0.000066 -0.000011 13 14 15 16 1 C 0.002579 -0.001786 0.000012 -0.000070 2 C -0.051576 -0.054379 -0.000001 0.000001 3 C 0.395993 0.399409 0.000000 0.000000 4 C 0.000000 0.000004 0.399797 0.396778 5 C 0.000002 0.000067 -0.054819 -0.051774 6 C -0.000071 0.000001 -0.001840 0.002671 7 H -0.000063 0.000055 -0.000001 0.000001 8 H -0.002096 0.002299 0.000000 0.000000 9 H 0.000035 0.000050 0.002189 -0.001941 10 H 0.000001 0.000000 0.002396 0.000058 11 H 0.000000 0.000006 0.000083 -0.000066 12 H 0.000054 0.002247 0.000046 -0.000011 13 H 0.466343 -0.021369 0.000000 0.000000 14 H -0.021369 0.464951 0.000000 0.000000 15 H 0.000000 0.000000 0.472546 -0.021972 16 H 0.000000 0.000000 -0.021972 0.467844 Mulliken atomic charges: 1 1 C -0.453871 2 C -0.210188 3 C -0.418556 4 C -0.421817 5 C -0.203828 6 C -0.458697 7 H 0.222933 8 H 0.219564 9 H 0.234540 10 H 0.218660 11 H 0.218326 12 H 0.224274 13 H 0.210168 14 H 0.208448 15 H 0.201564 16 H 0.208480 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006664 2 C 0.009376 3 C 0.000059 4 C -0.011773 5 C 0.030713 6 C -0.021710 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 771.9734 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2970 Z= 0.0518 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0492 YY= -37.4363 ZZ= -39.2199 XY= -0.8889 XZ= 2.1021 YZ= 0.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1474 YY= 1.4655 ZZ= -0.3181 XY= -0.8889 XZ= 2.1021 YZ= 0.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7516 YYY= -0.4754 ZZZ= 0.0847 XYY= -0.1274 XXY= -4.9212 XXZ= -1.0473 XZZ= 4.0036 YZZ= 0.8158 YYZ= -0.1322 XYZ= 1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.6979 YYYY= -212.9494 ZZZZ= -89.9984 XXXY= -11.2029 XXXZ= 30.2968 YYYX= 2.8021 YYYZ= -1.4201 ZZZX= 2.5804 ZZZY= 2.9695 XXYY= -148.5127 XXZZ= -145.8538 YYZZ= -50.9682 XXYZ= -1.3015 YYXZ= -0.0197 ZZXY= -3.3504 N-N= 2.176660676909D+02 E-N=-9.735489395981D+02 KE= 2.312810062086D+02 1|1|UNPC-CHWS-277|FOpt|RHF|3-21G|C6H10|AM5310|29-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-2.2685783615,1.46 33762015,-0.1455144924|C,-1.3195599838,0.8048066714,0.8258172605|C,-0. 6782586094,-0.324071999,0.6079365618|C,-5.4542103499,-0.1843780308,-0. 0401874181|C,-4.3419802678,0.1859375068,0.558545388|C,-3.7113069124,1. 5495299209,0.4235573063|H,-1.9202298666,2.4713964584,-0.3540061894|H,- 1.1845038008,1.3230440891,1.7605133421|H,-3.8117299308,-0.5103859945,1 .1828567949|H,-4.3170375833,2.1705209496,-0.2270583319|H,-3.6729057954 ,2.0339961284,1.3960514933|H,-2.2868750977,0.9175175157,-1.0814324945| H,-0.0153445786,-0.7488070846,1.3376203764|H,-0.7879335323,-0.86879255 07,-0.3116997997|H,-6.0078445347,0.4829525508,-0.6752964975|H,-5.85969 88348,-1.1709835331,0.0804587002||Version=EM64W-G09RevC.01|State=1-A|H F=-231.6926612|RMSD=3.229e-009|RMSF=4.902e-006|Dipole=0.0578,0.1201488 ,0.0139175|Quadrupole=-1.1967209,1.0704995,0.1262215,-0.533534,1.51516 29,-0.0468119|PG=C01 [X(C6H10)]||@ A MAN IS NEVER SO BRILLIANT AS WHEN HE TAKES THE WORDS RIGHT OUT OF YOUR MOUTH. -- ARNOT SHEPPARD, JR. Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 13:26:31 2012.