Entering Link 1 = C:\G09W\l1.exe PID= 4204. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\Hexadiene_anti_react_ 1st_opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -8.29953 -0.9316 -1.40446 H -7.74738 -1.83024 -1.5815 H -8.83315 -0.46569 -2.2066 C -8.32345 -0.38399 -0.16521 H -8.87578 0.51496 0.0126 C -7.55547 -1.05644 0.98743 H -7.24008 -0.312 1.68825 H -8.19412 -1.76022 1.47853 C -6.3219 -1.78688 0.42487 H -5.68522 -1.08306 -0.06989 H -6.63817 -2.5336 -0.27292 C -5.54951 -2.45517 1.57768 H -5.56767 -2.02134 2.55621 C -4.84639 -3.59219 1.35428 H -4.83116 -4.02761 0.37679 H -4.30705 -4.05494 2.1551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0695 estimate D2E/DX2 ! ! R2 R(1,3) 1.0702 estimate D2E/DX2 ! ! R3 R(1,4) 1.3551 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.5397 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.0698 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.0703 estimate D2E/DX2 ! ! R10 R(9,11) 1.0698 estimate D2E/DX2 ! ! R11 R(9,12) 1.5402 estimate D2E/DX2 ! ! R12 R(12,13) 1.0705 estimate D2E/DX2 ! ! R13 R(12,14) 1.3554 estimate D2E/DX2 ! ! R14 R(14,15) 1.0702 estimate D2E/DX2 ! ! R15 R(14,16) 1.0707 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9455 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0046 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0498 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0409 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.957 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0021 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4821 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4647 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4647 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4521 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4605 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.5031 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4778 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4217 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.5171 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4519 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4876 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.9874 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0516 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.961 estimate D2E/DX2 ! ! A22 A(12,14,15) 119.949 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0398 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0112 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9903 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0071 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0106 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9726 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.1526 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -89.8681 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.163 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -29.8642 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.1151 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -149.8538 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.7595 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.2143 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.7679 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.2433 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.7829 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.7651 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.7671 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 59.7933 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.2245 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0459 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 149.9685 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 89.9785 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0072 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0233 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 29.9911 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.2282 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.8108 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.7861 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1748 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 -8.299530 -0.931595 -1.404464 2 1 0 -7.747383 -1.830237 -1.581503 3 1 0 -8.833149 -0.465688 -2.206602 4 6 0 -8.323446 -0.383992 -0.165207 5 1 0 -8.875783 0.514960 0.012598 6 6 0 -7.555469 -1.056436 0.987426 7 1 0 -7.240078 -0.312003 1.688250 8 1 0 -8.194123 -1.760217 1.478526 9 6 0 -6.321905 -1.786885 0.424873 10 1 0 -5.685223 -1.083056 -0.069893 11 1 0 -6.638173 -2.533599 -0.272920 12 6 0 -5.549510 -2.455171 1.577679 13 1 0 -5.567670 -2.021336 2.556206 14 6 0 -4.846386 -3.592195 1.354280 15 1 0 -4.831159 -4.027606 0.376786 16 1 0 -4.307046 -4.054935 2.155103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069471 0.000000 3 H 1.070161 1.852467 0.000000 4 C 1.355064 2.104607 2.105650 0.000000 5 H 2.105387 3.051950 2.426590 1.069955 0.000000 6 C 2.508057 2.689795 3.490454 1.539654 2.272180 7 H 3.327343 3.640560 4.210863 2.148063 2.483386 8 H 3.001559 3.093260 3.957819 2.147692 2.791063 9 C 2.826482 2.461588 3.869958 2.514453 3.462767 10 H 2.939153 2.663785 3.854362 2.730934 3.569333 11 H 2.570393 1.854038 3.582361 2.733599 3.792379 12 C 4.333252 3.898925 5.390836 3.875843 4.726018 13 H 4.933305 4.680631 5.980613 4.204913 4.883272 14 C 5.158844 4.487661 6.192674 4.969040 5.908035 15 H 4.978729 4.143391 5.947864 5.075998 6.093154 16 H 6.194005 5.545036 7.238285 5.915331 6.807909 6 7 8 9 10 6 C 0.000000 7 H 1.069956 0.000000 8 H 1.069750 1.746857 0.000000 9 C 1.540033 2.148125 2.148511 0.000000 10 H 2.148593 2.470458 3.025017 1.070295 0.000000 11 H 2.147537 3.023899 2.467117 1.069824 1.747400 12 C 2.515697 2.731925 2.736197 1.540182 2.148397 13 H 2.709880 2.544035 2.850936 2.272975 2.791161 14 C 3.728778 4.074427 3.818236 2.509999 3.004612 15 H 4.077082 4.618283 4.202905 2.691741 3.098277 16 H 4.572386 4.778093 4.564302 3.492478 3.960056 11 12 13 14 15 11 H 0.000000 12 C 2.148500 0.000000 13 H 3.067954 1.070541 0.000000 14 C 2.641762 1.355402 2.105344 0.000000 15 H 2.432997 2.104929 3.052448 1.070192 0.000000 16 H 3.693766 2.106272 2.426022 1.070669 1.854144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323577 0.932553 -0.067004 2 1 0 -1.527464 1.619960 -0.260507 3 1 0 -3.321442 1.295015 0.067647 4 6 0 -2.068524 -0.396226 0.007110 5 1 0 -2.864585 -1.084473 0.200518 6 6 0 -0.632186 -0.915421 -0.187580 7 1 0 -0.497094 -1.812577 0.379577 8 1 0 -0.464713 -1.120557 -1.224035 9 6 0 0.368775 0.151432 0.293674 10 1 0 0.198209 0.359311 1.329640 11 1 0 0.235723 1.046917 -0.276348 12 6 0 1.805991 -0.369063 0.104848 13 1 0 2.007097 -1.418831 0.164858 14 6 0 2.816711 0.501033 -0.137008 15 1 0 2.614902 1.550113 -0.200362 16 1 0 3.816220 0.139271 -0.265233 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3716728 1.6277840 1.4524970 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 215.3456643550 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) = -231.676273744 A.U. after 12 cycles Convg = 0.5463D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17834 -11.17695 -11.16654 -11.16491 -11.15953 Alpha occ. eigenvalues -- -11.15936 -1.09755 -1.04004 -0.96515 -0.87015 Alpha occ. eigenvalues -- -0.76550 -0.74689 -0.65287 -0.64334 -0.60501 Alpha occ. eigenvalues -- -0.58617 -0.55438 -0.52296 -0.50695 -0.48357 Alpha occ. eigenvalues -- -0.45828 -0.35382 -0.35250 Alpha virt. eigenvalues -- 0.17757 0.18241 0.28201 0.28798 0.30173 Alpha virt. eigenvalues -- 0.32503 0.33651 0.34342 0.36781 0.38153 Alpha virt. eigenvalues -- 0.39600 0.43033 0.43597 0.49345 0.53058 Alpha virt. eigenvalues -- 0.57761 0.58394 0.89448 0.90024 0.94082 Alpha virt. eigenvalues -- 0.96780 0.98407 0.99367 1.01571 1.05689 Alpha virt. eigenvalues -- 1.08607 1.09683 1.10079 1.10202 1.13057 Alpha virt. eigenvalues -- 1.20055 1.22888 1.27043 1.32580 1.33639 Alpha virt. eigenvalues -- 1.37578 1.38673 1.40416 1.40708 1.44931 Alpha virt. eigenvalues -- 1.46165 1.49151 1.61722 1.65011 1.69292 Alpha virt. eigenvalues -- 1.74972 1.80067 2.02140 2.04276 2.17750 Alpha virt. eigenvalues -- 2.59933 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243567 0.399654 0.394563 0.533268 -0.039871 -0.085131 2 H 0.399654 0.461809 -0.018666 -0.054244 0.001873 -0.001732 3 H 0.394563 -0.018666 0.459067 -0.048828 -0.001483 0.002518 4 C 0.533268 -0.054244 -0.048828 5.278648 0.402355 0.275027 5 H -0.039871 0.001873 -0.001483 0.402355 0.442635 -0.031012 6 C -0.085131 -0.001732 0.002518 0.275027 -0.031012 5.451046 7 H 0.002814 0.000044 -0.000041 -0.045015 -0.001694 0.387825 8 H -0.000726 0.000159 -0.000065 -0.042311 0.000670 0.382922 9 C -0.015891 -0.001482 0.000206 -0.076554 0.002042 0.245613 10 H 0.001936 -0.000319 -0.000050 0.000532 0.000008 -0.047134 11 H -0.002785 0.002126 0.000034 -0.002115 -0.000009 -0.043471 12 C 0.000240 0.000127 -0.000001 0.004774 -0.000029 -0.080498 13 H -0.000005 -0.000002 0.000000 0.000018 -0.000001 -0.002358 14 C -0.000002 -0.000014 0.000000 -0.000077 0.000000 0.003014 15 H -0.000002 -0.000001 0.000000 0.000000 0.000000 0.000019 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C 0.002814 -0.000726 -0.015891 0.001936 -0.002785 0.000240 2 H 0.000044 0.000159 -0.001482 -0.000319 0.002126 0.000127 3 H -0.000041 -0.000065 0.000206 -0.000050 0.000034 -0.000001 4 C -0.045015 -0.042311 -0.076554 0.000532 -0.002115 0.004774 5 H -0.001694 0.000670 0.002042 0.000008 -0.000009 -0.000029 6 C 0.387825 0.382922 0.245613 -0.047134 -0.043471 -0.080498 7 H 0.505476 -0.024727 -0.043231 -0.001881 0.003129 -0.002228 8 H -0.024727 0.486919 -0.045228 0.003197 -0.001721 0.001247 9 C -0.043231 -0.045228 5.455217 0.383876 0.391680 0.273166 10 H -0.001881 0.003197 0.383876 0.485203 -0.022736 -0.043889 11 H 0.003129 -0.001721 0.391680 -0.022736 0.489880 -0.047183 12 C -0.002228 0.001247 0.273166 -0.043889 -0.047183 5.281740 13 H 0.001601 0.000503 -0.032513 0.001026 0.001720 0.398036 14 C 0.000078 0.000112 -0.084952 -0.001403 0.000619 0.540652 15 H 0.000001 0.000008 -0.001509 0.000266 0.001616 -0.054247 16 H 0.000000 -0.000003 0.002668 -0.000057 0.000053 -0.050918 13 14 15 16 1 C -0.000005 -0.000002 -0.000002 0.000000 2 H -0.000002 -0.000014 -0.000001 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000018 -0.000077 0.000000 0.000000 5 H -0.000001 0.000000 0.000000 0.000000 6 C -0.002358 0.003014 0.000019 -0.000074 7 H 0.001601 0.000078 0.000001 0.000000 8 H 0.000503 0.000112 0.000008 -0.000003 9 C -0.032513 -0.084952 -0.001509 0.002668 10 H 0.001026 -0.001403 0.000266 -0.000057 11 H 0.001720 0.000619 0.001616 0.000053 12 C 0.398036 0.540652 -0.054247 -0.050918 13 H 0.447944 -0.038880 0.001994 -0.001296 14 C -0.038880 5.213228 0.400163 0.393468 15 H 0.001994 0.400163 0.464210 -0.018988 16 H -0.001296 0.393468 -0.018988 0.465454 Mulliken atomic charges: 1 1 C -0.431630 2 H 0.210668 3 H 0.212746 4 C -0.225478 5 H 0.224516 6 C -0.456574 7 H 0.217850 8 H 0.239044 9 C -0.453107 10 H 0.241424 11 H 0.229163 12 C -0.220990 13 H 0.222210 14 C -0.426004 15 H 0.206470 16 H 0.209691 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008215 4 C -0.000962 6 C 0.000320 9 C 0.017480 12 C 0.001220 14 C -0.009843 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 836.9868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1256 Y= -0.3017 Z= 0.0410 Tot= 0.3294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.5802 YY= -36.2360 ZZ= -42.2322 XY= 0.1943 XZ= -0.9348 YZ= -0.6626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4359 YY= 2.7801 ZZ= -3.2161 XY= 0.1943 XZ= -0.9348 YZ= -0.6626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7910 YYY= 0.4306 ZZZ= 0.5387 XYY= 0.2868 XXY= -1.9018 XXZ= 0.2746 XZZ= -0.4306 YZZ= -1.2239 YYZ= -0.1759 XYZ= -0.2112 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -862.7117 YYYY= -169.0363 ZZZZ= -62.7920 XXXY= -4.5739 XXXZ= -19.1486 YYYX= 0.7617 YYYZ= -3.8054 ZZZX= -0.0611 ZZZY= 1.2515 XXYY= -170.6275 XXZZ= -188.2977 YYZZ= -41.2182 XXYZ= -2.5102 YYXZ= -1.0274 ZZXY= 1.3329 N-N= 2.153456643550D+02 E-N=-9.687652300203D+02 KE= 2.311429025699D+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 -0.007345315 0.027706439 0.043453695 2 1 -0.004552339 0.002270191 -0.008600523 3 1 0.000165365 -0.002766279 -0.004055252 4 6 0.008632966 -0.032261216 -0.037146400 5 1 -0.001364417 0.001658697 0.003066941 6 6 -0.003432730 0.012511122 -0.028809447 7 1 0.001912076 0.005915156 0.008335568 8 1 -0.006299832 -0.005750555 0.007710899 9 6 0.003507271 -0.003540641 0.039179639 10 1 0.004338479 0.006846762 -0.005771068 11 1 0.003889377 -0.006742319 -0.001685652 12 6 0.022487216 -0.045855905 -0.031253137 13 1 -0.001197579 0.004399342 0.000754501 14 6 -0.026102816 0.044553896 0.017157359 15 1 0.002563537 -0.004613938 -0.000096988 16 1 0.002798740 -0.004330751 -0.002240135 ------------------------------------------------------------------- Cartesian Forces: Max 0.045855905 RMS 0.017636815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043073955 RMS 0.011218364 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 --- 0.00234 0.00236 0.00241 0.01212 0.01219 Eigenvalues --- 0.02679 0.02679 0.02683 0.02683 0.04351 Eigenvalues --- 0.04357 0.05410 0.05410 0.08671 0.08674 Eigenvalues --- 0.12377 0.12381 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21982 0.21984 Eigenvalues --- 0.22000 0.22000 0.28503 0.28516 0.28550 Eigenvalues --- 0.37146 0.37162 0.37193 0.37206 0.37210 Eigenvalues --- 0.37236 0.37236 0.37252 0.37262 0.37297 Eigenvalues --- 0.53888 0.53958 RFO step: Lambda=-2.81312668D-02 EMin= 2.34417653D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.20999030 RMS(Int)= 0.01243155 Iteration 2 RMS(Cart)= 0.01856117 RMS(Int)= 0.00061065 Iteration 3 RMS(Cart)= 0.00020507 RMS(Int)= 0.00060586 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00060586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02101 -0.00283 0.00000 -0.00688 -0.00688 2.01413 R2 2.02231 0.00175 0.00000 0.00426 0.00426 2.02657 R3 2.56070 -0.03937 0.00000 -0.06749 -0.06749 2.49321 R4 2.02192 0.00261 0.00000 0.00634 0.00634 2.02826 R5 2.90952 0.00320 0.00000 0.00993 0.00993 2.91946 R6 2.02192 0.01014 0.00000 0.02464 0.02464 2.04656 R7 2.02154 0.01108 0.00000 0.02692 0.02692 2.04845 R8 2.91024 0.00838 0.00000 0.02604 0.02604 2.93628 R9 2.02256 0.00975 0.00000 0.02372 0.02372 2.04628 R10 2.02167 0.00466 0.00000 0.01131 0.01131 2.03298 R11 2.91052 -0.00892 0.00000 -0.02773 -0.02773 2.88279 R12 2.02303 0.00249 0.00000 0.00607 0.00607 2.02910 R13 2.56134 -0.04307 0.00000 -0.07393 -0.07393 2.48741 R14 2.02237 0.00200 0.00000 0.00487 0.00487 2.02724 R15 2.02327 0.00161 0.00000 0.00391 0.00391 2.02718 A1 2.09344 -0.00952 0.00000 -0.04926 -0.04929 2.04415 A2 2.09448 0.00981 0.00000 0.05076 0.05073 2.14520 A3 2.09527 -0.00029 0.00000 -0.00150 -0.00153 2.09373 A4 2.09511 -0.01579 0.00000 -0.05871 -0.05883 2.03628 A5 2.09364 0.03670 0.00000 0.14392 0.14381 2.23746 A6 2.09443 -0.02091 0.00000 -0.08522 -0.08533 2.00911 A7 1.91082 -0.01120 0.00000 -0.04580 -0.04526 1.86556 A8 1.91052 -0.00905 0.00000 -0.01659 -0.01938 1.89114 A9 1.91052 0.03515 0.00000 0.15084 0.14992 2.06044 A10 1.91030 0.00303 0.00000 -0.03055 -0.03255 1.87775 A11 1.91045 -0.00988 0.00000 -0.04143 -0.04086 1.86958 A12 1.91119 -0.00806 0.00000 -0.01651 -0.01917 1.89202 A13 1.91075 -0.00347 0.00000 -0.01188 -0.01185 1.89890 A14 1.90977 0.00227 0.00000 0.02375 0.02408 1.93385 A15 1.91143 0.00832 0.00000 0.03545 0.03541 1.94685 A16 1.91063 0.00048 0.00000 -0.00782 -0.00804 1.90259 A17 1.91030 -0.00116 0.00000 -0.00220 -0.00233 1.90796 A18 1.91092 -0.00643 0.00000 -0.03731 -0.03781 1.87311 A19 2.09417 -0.01134 0.00000 -0.04916 -0.04916 2.04501 A20 2.09530 0.01524 0.00000 0.05976 0.05976 2.15505 A21 2.09371 -0.00389 0.00000 -0.01061 -0.01061 2.08310 A22 2.09350 0.00294 0.00000 0.01520 0.01520 2.10871 A23 2.09509 0.00396 0.00000 0.02051 0.02051 2.11560 A24 2.09459 -0.00690 0.00000 -0.03571 -0.03571 2.05888 D1 -3.14142 0.00107 0.00000 0.02279 0.02290 -3.11852 D2 -0.00012 -0.00014 0.00000 -0.00632 -0.00643 -0.00656 D3 -0.00018 0.00020 0.00000 0.00749 0.00760 0.00742 D4 3.14111 -0.00100 0.00000 -0.02162 -0.02173 3.11938 D5 2.62066 0.00486 0.00000 0.06044 0.05968 2.68034 D6 -1.56849 -0.00382 0.00000 -0.01517 -0.01526 -1.58375 D7 0.52644 0.00229 0.00000 0.04684 0.04746 0.57391 D8 -0.52123 0.00365 0.00000 0.03134 0.03074 -0.49049 D9 1.57281 -0.00503 0.00000 -0.04426 -0.04420 1.52860 D10 -2.61544 0.00109 0.00000 0.01775 0.01852 -2.59692 D11 1.04300 -0.00259 0.00000 -0.04632 -0.04687 0.99613 D12 -1.05094 -0.00245 0.00000 -0.04401 -0.04434 -1.09528 D13 3.13754 -0.00105 0.00000 -0.03457 -0.03530 3.10224 D14 -1.05144 -0.00434 0.00000 -0.05720 -0.05678 -1.10823 D15 3.13780 -0.00420 0.00000 -0.05490 -0.05426 3.08355 D16 1.04310 -0.00280 0.00000 -0.04545 -0.04521 0.99789 D17 3.13753 0.00294 0.00000 0.01573 0.01582 -3.12984 D18 1.04359 0.00308 0.00000 0.01803 0.01835 1.06194 D19 -1.05112 0.00448 0.00000 0.02747 0.02739 -1.02373 D20 -0.52440 0.00038 0.00000 -0.02002 -0.02028 -0.54468 D21 2.61744 0.00064 0.00000 -0.01374 -0.01404 2.60340 D22 1.57042 0.00051 0.00000 -0.01421 -0.01430 1.55612 D23 -1.57092 0.00077 0.00000 -0.00792 -0.00806 -1.57898 D24 -2.61840 -0.00355 0.00000 -0.04797 -0.04755 -2.66595 D25 0.52344 -0.00329 0.00000 -0.04168 -0.04131 0.48213 D26 -0.00398 -0.00050 0.00000 -0.00963 -0.00967 -0.01365 D27 3.13829 -0.00050 0.00000 -0.00963 -0.00967 3.12862 D28 3.13786 -0.00024 0.00000 -0.00334 -0.00330 3.13456 D29 -0.00305 -0.00024 0.00000 -0.00334 -0.00330 -0.00635 Item Value Threshold Converged? Maximum Force 0.043074 0.000450 NO RMS Force 0.011218 0.000300 NO Maximum Displacement 0.638674 0.001800 NO RMS Displacement 0.216509 0.001200 NO Predicted change in Energy=-1.575200D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.505566 -0.751732 -1.489070 2 1 0 -8.055137 -1.616523 -1.919475 3 1 0 -9.130236 -0.157251 -2.126609 4 6 0 -8.336834 -0.408836 -0.226280 5 1 0 -8.854971 0.469784 0.107713 6 6 0 -7.509358 -1.134066 0.858190 7 1 0 -7.210162 -0.383927 1.579751 8 1 0 -8.156960 -1.838533 1.367485 9 6 0 -6.221584 -1.882688 0.415998 10 1 0 -5.564463 -1.181648 -0.083294 11 1 0 -6.459024 -2.683935 -0.261488 12 6 0 -5.493136 -2.496306 1.607642 13 1 0 -5.571782 -1.983247 2.547604 14 6 0 -4.781155 -3.600893 1.533064 15 1 0 -4.691946 -4.135860 0.607492 16 1 0 -4.273722 -3.994332 2.392417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065832 0.000000 3 H 1.072416 1.824340 0.000000 4 C 1.319351 2.098754 2.074616 0.000000 5 H 2.040565 3.016937 2.336908 1.073309 0.000000 6 C 2.578418 2.871596 3.534181 1.544911 2.224011 7 H 3.351271 3.804978 4.180332 2.128793 2.366668 8 H 3.076129 3.296022 3.997833 2.148599 2.720767 9 C 3.181967 2.981140 4.231104 2.656886 3.544558 10 H 3.288027 3.124761 4.235477 2.881618 3.686619 11 H 3.070618 2.536900 4.122885 2.950167 3.977791 12 C 4.659172 4.447293 5.713519 3.975854 4.727516 13 H 5.139888 5.124092 6.151838 4.221221 4.769670 14 C 5.578732 5.155260 6.645779 5.091893 5.932792 15 H 5.512856 4.903435 6.557671 5.279308 6.228364 16 H 6.594611 6.208501 7.663583 6.018491 6.792352 6 7 8 9 10 6 C 0.000000 7 H 1.082994 0.000000 8 H 1.083994 1.748531 0.000000 9 C 1.553812 2.139600 2.157071 0.000000 10 H 2.161314 2.471923 3.042581 1.082847 0.000000 11 H 2.181508 3.040462 2.500249 1.075808 1.757516 12 C 2.546081 2.722333 2.754323 1.525509 2.143053 13 H 2.707291 2.485729 2.845481 2.230716 2.750316 14 C 3.739490 4.031268 3.811744 2.504975 3.013126 15 H 4.124492 4.622088 4.226301 2.730064 3.156872 16 H 4.583047 4.724206 4.558233 3.487039 3.963123 11 12 13 14 15 11 H 0.000000 12 C 2.112295 0.000000 13 H 3.028062 1.073752 0.000000 14 C 2.622304 1.316280 2.066679 0.000000 15 H 2.446585 2.080947 3.028513 1.072768 0.000000 16 H 3.679116 2.084928 2.398647 1.072739 1.838722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.633134 0.792085 -0.061161 2 1 0 -2.069462 1.676949 -0.249010 3 1 0 -3.692264 0.904485 0.064090 4 6 0 -2.085539 -0.406530 0.003231 5 1 0 -2.750341 -1.231257 0.176013 6 6 0 -0.599202 -0.788582 -0.174504 7 1 0 -0.440478 -1.702993 0.383651 8 1 0 -0.426470 -1.009783 -1.221536 9 6 0 0.477867 0.227531 0.296418 10 1 0 0.318419 0.444005 1.345357 11 1 0 0.410574 1.143056 -0.264518 12 6 0 1.888143 -0.321011 0.103024 13 1 0 2.016879 -1.383618 0.188094 14 6 0 2.933574 0.437281 -0.151255 15 1 0 2.830806 1.500775 -0.247436 16 1 0 3.912076 0.013738 -0.269215 --------------------------------------------------------------------- Rotational constants (GHZ): 12.1320596 1.4518111 1.3355408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3931537772 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) = -231.685252442 A.U. after 13 cycles Convg = 0.3505D-08 -V/T = 2.0020 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 0.001394582 0.001717678 0.009196735 2 1 0.003224388 -0.004078698 -0.003222263 3 1 0.000007784 -0.001090582 -0.002288459 4 6 0.007693792 -0.008005272 0.000269776 5 1 0.000691368 0.001421712 0.005063239 6 6 -0.002988406 0.004911464 -0.007493634 7 1 -0.001160335 0.000242660 0.002890784 8 1 -0.001537337 0.000078160 0.002062480 9 6 -0.003627029 0.003049018 0.005632528 10 1 0.000279106 0.000933454 -0.002069627 11 1 -0.001880954 -0.000921786 -0.007097299 12 6 -0.002162879 0.000472256 -0.004213344 13 1 -0.000124115 0.003014718 0.000684879 14 6 -0.002773364 0.003053799 0.001546644 15 1 0.001796436 -0.003057378 0.000384820 16 1 0.001166963 -0.001741202 -0.001347259 ------------------------------------------------------------------- Cartesian Forces: Max 0.009196735 RMS 0.003461495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018011202 RMS 0.004191852 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.98D-03 DEPred=-1.58D-02 R= 5.70D-01 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 5.0454D-01 1.0396D+00 Trust test= 5.70D-01 RLast= 3.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00238 0.00244 0.01236 0.01241 Eigenvalues --- 0.02678 0.02679 0.02683 0.02687 0.03485 Eigenvalues --- 0.04119 0.05269 0.05362 0.09110 0.10029 Eigenvalues --- 0.12682 0.13309 0.15146 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16102 0.21211 0.22005 Eigenvalues --- 0.22026 0.25844 0.28324 0.28517 0.34697 Eigenvalues --- 0.36439 0.37146 0.37166 0.37205 0.37208 Eigenvalues --- 0.37212 0.37237 0.37248 0.37268 0.38828 Eigenvalues --- 0.52752 0.54462 RFO step: Lambda=-3.46667302D-03 EMin= 2.33948656D-03 Quartic linear search produced a step of -0.22283. Iteration 1 RMS(Cart)= 0.10051602 RMS(Int)= 0.00356964 Iteration 2 RMS(Cart)= 0.00522845 RMS(Int)= 0.00013405 Iteration 3 RMS(Cart)= 0.00001740 RMS(Int)= 0.00013365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01413 0.00597 0.00153 0.00998 0.01151 2.02564 R2 2.02657 0.00075 -0.00095 0.00302 0.00207 2.02864 R3 2.49321 -0.00322 0.01504 -0.02848 -0.01344 2.47977 R4 2.02826 0.00241 -0.00141 0.00715 0.00574 2.03400 R5 2.91946 -0.01801 -0.00221 -0.04516 -0.04737 2.87209 R6 2.04656 0.00177 -0.00549 0.01212 0.00663 2.05319 R7 2.04845 0.00184 -0.00600 0.01303 0.00703 2.05548 R8 2.93628 -0.00654 -0.00580 -0.00897 -0.01477 2.92151 R9 2.04628 0.00173 -0.00529 0.01171 0.00643 2.05271 R10 2.03298 0.00557 -0.00252 0.01540 0.01288 2.04586 R11 2.88279 -0.00400 0.00618 -0.02000 -0.01382 2.86897 R12 2.02910 0.00205 -0.00135 0.00633 0.00498 2.03407 R13 2.48741 0.00153 0.01647 -0.02394 -0.00747 2.47994 R14 2.02724 0.00134 -0.00108 0.00445 0.00336 2.03060 R15 2.02718 0.00011 -0.00087 0.00157 0.00070 2.02788 A1 2.04415 -0.00202 0.01098 -0.02417 -0.01331 2.03085 A2 2.14520 -0.00085 -0.01130 0.01114 -0.00028 2.14492 A3 2.09373 0.00289 0.00034 0.01338 0.01360 2.10733 A4 2.03628 0.00942 0.01311 0.02025 0.03318 2.06946 A5 2.23746 -0.00922 -0.03205 0.01403 -0.01820 2.21926 A6 2.00911 -0.00020 0.01901 -0.03351 -0.01468 1.99443 A7 1.86556 0.00523 0.01009 0.01072 0.02118 1.88674 A8 1.89114 0.00480 0.00432 -0.00703 -0.00264 1.88850 A9 2.06044 -0.01708 -0.03341 -0.01624 -0.04955 2.01088 A10 1.87775 -0.00333 0.00725 -0.00603 0.00149 1.87924 A11 1.86958 0.00602 0.00911 0.01961 0.02889 1.89847 A12 1.89202 0.00506 0.00427 -0.00018 0.00397 1.89599 A13 1.89890 0.00115 0.00264 -0.00518 -0.00258 1.89632 A14 1.93385 -0.00139 -0.00537 -0.00493 -0.01042 1.92343 A15 1.94685 -0.00302 -0.00789 0.00365 -0.00421 1.94264 A16 1.90259 -0.00160 0.00179 -0.01666 -0.01499 1.88760 A17 1.90796 0.00091 0.00052 0.00398 0.00451 1.91247 A18 1.87311 0.00399 0.00842 0.01891 0.02745 1.90056 A19 2.04501 -0.00350 0.01095 -0.02990 -0.01895 2.02606 A20 2.15505 0.00319 -0.01332 0.03015 0.01683 2.17188 A21 2.08310 0.00031 0.00236 -0.00028 0.00208 2.08518 A22 2.10871 0.00278 -0.00339 0.01776 0.01437 2.12308 A23 2.11560 0.00111 -0.00457 0.01138 0.00681 2.12241 A24 2.05888 -0.00389 0.00796 -0.02914 -0.02118 2.03769 D1 -3.11852 -0.00117 -0.00510 -0.04276 -0.04816 3.11650 D2 -0.00656 -0.00086 0.00143 -0.01015 -0.00842 -0.01497 D3 0.00742 -0.00015 -0.00169 -0.01588 -0.01787 -0.01045 D4 3.11938 0.00016 0.00484 0.01674 0.02188 3.14126 D5 2.68034 -0.00104 -0.01330 -0.12202 -0.13502 2.54532 D6 -1.58375 0.00015 0.00340 -0.12702 -0.12358 -1.70733 D7 0.57391 -0.00171 -0.01058 -0.14554 -0.15585 0.41806 D8 -0.49049 -0.00060 -0.00685 -0.08908 -0.09603 -0.58652 D9 1.52860 0.00060 0.00985 -0.09408 -0.08459 1.44401 D10 -2.59692 -0.00126 -0.00413 -0.11260 -0.11687 -2.71379 D11 0.99613 0.00008 0.01044 0.05400 0.06443 1.06055 D12 -1.09528 0.00217 0.00988 0.08081 0.09055 -1.00473 D13 3.10224 0.00006 0.00787 0.05784 0.06570 -3.11524 D14 -1.10823 -0.00014 0.01265 0.03509 0.04784 -1.06039 D15 3.08355 0.00195 0.01209 0.06190 0.07397 -3.12567 D16 0.99789 -0.00016 0.01007 0.03893 0.04912 1.04700 D17 -3.12984 -0.00192 -0.00352 0.03205 0.02855 -3.10129 D18 1.06194 0.00018 -0.00409 0.05886 0.05467 1.11661 D19 -1.02373 -0.00193 -0.00610 0.03588 0.02982 -0.99390 D20 -0.54468 -0.00127 0.00452 -0.06332 -0.05871 -0.60339 D21 2.60340 -0.00105 0.00313 -0.05545 -0.05225 2.55115 D22 1.55612 -0.00116 0.00319 -0.06482 -0.06164 1.49449 D23 -1.57898 -0.00095 0.00180 -0.05696 -0.05518 -1.63416 D24 -2.66595 -0.00032 0.01060 -0.07183 -0.06130 -2.72725 D25 0.48213 -0.00011 0.00921 -0.06397 -0.05485 0.42728 D26 -0.01365 -0.00036 0.00215 -0.00991 -0.00777 -0.02142 D27 3.12862 -0.00039 0.00216 -0.01090 -0.00875 3.11987 D28 3.13456 -0.00013 0.00073 -0.00178 -0.00104 3.13353 D29 -0.00635 -0.00017 0.00074 -0.00277 -0.00202 -0.00837 Item Value Threshold Converged? Maximum Force 0.018011 0.000450 NO RMS Force 0.004192 0.000300 NO Maximum Displacement 0.435823 0.001800 NO RMS Displacement 0.099984 0.001200 NO Predicted change in Energy=-2.185405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.409072 -0.800781 -1.453514 2 1 0 -7.824509 -1.599827 -1.864403 3 1 0 -9.044893 -0.273821 -2.139420 4 6 0 -8.355708 -0.456212 -0.188448 5 1 0 -8.955910 0.372670 0.145062 6 6 0 -7.513232 -1.096434 0.902551 7 1 0 -7.208795 -0.316749 1.595294 8 1 0 -8.140460 -1.797203 1.449020 9 6 0 -6.252816 -1.843080 0.408614 10 1 0 -5.606850 -1.134358 -0.101655 11 1 0 -6.528809 -2.616448 -0.296938 12 6 0 -5.499422 -2.477673 1.563865 13 1 0 -5.512081 -1.933976 2.492756 14 6 0 -4.842418 -3.611166 1.488091 15 1 0 -4.812709 -4.185968 0.580692 16 1 0 -4.308349 -4.008966 2.329572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071923 0.000000 3 H 1.073510 1.822983 0.000000 4 C 1.312237 2.097345 2.077146 0.000000 5 H 2.057052 3.034595 2.375864 1.076345 0.000000 6 C 2.537908 2.829546 3.503750 1.519844 2.193940 7 H 3.312126 3.740976 4.161874 2.125228 2.372948 8 H 3.080538 3.334300 4.001949 2.127414 2.659627 9 C 3.033702 2.774166 4.092768 2.588830 3.505100 10 H 3.129096 2.870881 4.088172 2.832602 3.680789 11 H 2.858270 2.273611 3.900427 2.831245 3.875695 12 C 4.514710 4.234344 5.580471 3.913474 4.699444 13 H 5.024910 4.944068 6.057552 4.178379 4.763637 14 C 5.410390 4.917069 6.477462 5.010761 5.881793 15 H 5.341471 4.662355 6.373013 5.201490 6.175522 16 H 6.435846 5.979695 7.507200 5.945048 6.750603 6 7 8 9 10 6 C 0.000000 7 H 1.086501 0.000000 8 H 1.087714 1.755318 0.000000 9 C 1.545996 2.156802 2.155865 0.000000 10 H 2.155031 2.472721 3.043541 1.086248 0.000000 11 H 2.172166 3.054757 2.513355 1.082623 1.756341 12 C 2.529939 2.755457 2.729710 1.518195 2.142427 13 H 2.689765 2.509920 2.831337 2.213729 2.716493 14 C 3.714833 4.057637 3.764183 2.506116 3.040761 15 H 4.116023 4.662779 4.187376 2.755475 3.226234 16 H 4.559661 4.752286 4.511357 3.487419 3.982505 11 12 13 14 15 11 H 0.000000 12 C 2.131075 0.000000 13 H 3.046619 1.076385 0.000000 14 C 2.649472 1.312326 2.066583 0.000000 15 H 2.485684 2.087217 3.035881 1.074548 0.000000 16 H 3.710539 2.085622 2.404409 1.073110 1.828739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515091 0.831534 -0.046568 2 1 0 -1.875821 1.689872 -0.106637 3 1 0 -3.567982 1.025918 0.031281 4 6 0 -2.058557 -0.398723 -0.049781 5 1 0 -2.761744 -1.208959 0.037180 6 6 0 -0.607571 -0.839107 -0.152875 7 1 0 -0.484707 -1.738993 0.443442 8 1 0 -0.404304 -1.099425 -1.189234 9 6 0 0.432792 0.208120 0.306543 10 1 0 0.255558 0.437806 1.353332 11 1 0 0.320142 1.121894 -0.263018 12 6 0 1.849656 -0.308522 0.131923 13 1 0 1.992424 -1.362870 0.294936 14 6 0 2.879478 0.441342 -0.183308 15 1 0 2.775562 1.496018 -0.360831 16 1 0 3.866631 0.030867 -0.276053 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5274628 1.5250879 1.3907691 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 214.3713425517 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) = -231.688016212 A.U. after 11 cycles Convg = 0.7696D-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 0.000802057 -0.000134796 -0.004402865 2 1 -0.000186103 -0.000729726 -0.000555550 3 1 0.000013616 -0.000956901 -0.000733031 4 6 0.003396650 0.003338659 0.006259388 5 1 -0.001723347 -0.001098541 0.000517862 6 6 -0.001601968 -0.001453434 -0.003904935 7 1 -0.000308137 -0.001661125 0.000701722 8 1 0.000581980 0.001363716 0.001978784 9 6 -0.001026336 0.000416683 0.003325693 10 1 -0.000491429 -0.000086186 -0.000310413 11 1 0.000416674 0.000457400 -0.001069723 12 6 -0.002604609 0.004784869 -0.001789105 13 1 0.000732829 0.001278410 -0.000311756 14 6 0.001225714 -0.003938147 0.000292469 15 1 0.000531885 -0.000794601 0.000350014 16 1 0.000240524 -0.000786278 -0.000348554 ------------------------------------------------------------------- Cartesian Forces: Max 0.006259388 RMS 0.001970151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005939522 RMS 0.001334819 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 1 2 3 DE= -2.76D-03 DEPred=-2.19D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 8.4853D-01 1.1778D+00 Trust test= 1.26D+00 RLast= 3.93D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00237 0.00244 0.01250 0.01301 Eigenvalues --- 0.02678 0.02679 0.02681 0.02743 0.03771 Eigenvalues --- 0.04111 0.05283 0.05389 0.09013 0.09651 Eigenvalues --- 0.12572 0.13022 0.15384 0.15999 0.16000 Eigenvalues --- 0.16000 0.16037 0.16333 0.21362 0.21998 Eigenvalues --- 0.22141 0.24565 0.28147 0.28538 0.31092 Eigenvalues --- 0.37068 0.37152 0.37178 0.37205 0.37210 Eigenvalues --- 0.37227 0.37243 0.37260 0.37280 0.37900 Eigenvalues --- 0.53941 0.57986 RFO step: Lambda=-2.01855896D-03 EMin= 1.93398063D-03 Quartic linear search produced a step of 0.21614. Iteration 1 RMS(Cart)= 0.14136683 RMS(Int)= 0.01095434 Iteration 2 RMS(Cart)= 0.01547108 RMS(Int)= 0.00010789 Iteration 3 RMS(Cart)= 0.00011846 RMS(Int)= 0.00008980 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02564 0.00066 0.00249 0.00145 0.00393 2.02958 R2 2.02864 -0.00001 0.00045 0.00013 0.00058 2.02922 R3 2.47977 0.00594 -0.00291 0.00932 0.00641 2.48618 R4 2.03400 0.00028 0.00124 0.00102 0.00226 2.03626 R5 2.87209 -0.00188 -0.01024 -0.00602 -0.01626 2.85583 R6 2.05319 -0.00083 0.00143 -0.00147 -0.00004 2.05315 R7 2.05548 -0.00022 0.00152 0.00046 0.00198 2.05746 R8 2.92151 -0.00148 -0.00319 -0.00436 -0.00755 2.91396 R9 2.05271 -0.00020 0.00139 0.00037 0.00176 2.05447 R10 2.04586 0.00026 0.00278 0.00109 0.00387 2.04974 R11 2.86897 -0.00154 -0.00299 -0.00701 -0.00999 2.85898 R12 2.03407 0.00037 0.00108 0.00130 0.00238 2.03645 R13 2.47994 0.00575 -0.00161 0.00854 0.00692 2.48686 R14 2.03060 0.00014 0.00073 0.00060 0.00133 2.03193 R15 2.02788 0.00014 0.00015 0.00058 0.00073 2.02862 A1 2.03085 -0.00106 -0.00288 -0.00890 -0.01190 2.01895 A2 2.14492 -0.00014 -0.00006 0.00115 0.00096 2.14588 A3 2.10733 0.00121 0.00294 0.00815 0.01096 2.11829 A4 2.06946 0.00110 0.00717 0.00247 0.00926 2.07872 A5 2.21926 -0.00220 -0.00393 -0.00447 -0.00878 2.21048 A6 1.99443 0.00111 -0.00317 0.00246 -0.00109 1.99334 A7 1.88674 0.00108 0.00458 0.00366 0.00835 1.89510 A8 1.88850 0.00163 -0.00057 0.01535 0.01467 1.90317 A9 2.01088 -0.00276 -0.01071 -0.00342 -0.01412 1.99677 A10 1.87924 -0.00147 0.00032 -0.02011 -0.01985 1.85939 A11 1.89847 0.00080 0.00624 -0.00132 0.00501 1.90348 A12 1.89599 0.00073 0.00086 0.00432 0.00507 1.90106 A13 1.89632 0.00021 -0.00056 0.00153 0.00094 1.89726 A14 1.92343 -0.00069 -0.00225 -0.00432 -0.00664 1.91679 A15 1.94264 0.00064 -0.00091 0.00698 0.00606 1.94870 A16 1.88760 -0.00036 -0.00324 -0.00890 -0.01220 1.87541 A17 1.91247 -0.00034 0.00097 -0.00099 -0.00002 1.91246 A18 1.90056 0.00050 0.00593 0.00520 0.01115 1.91171 A19 2.02606 -0.00122 -0.00410 -0.00902 -0.01311 2.01294 A20 2.17188 0.00115 0.00364 0.00805 0.01169 2.18356 A21 2.08518 0.00007 0.00045 0.00100 0.00145 2.08663 A22 2.12308 0.00077 0.00311 0.00562 0.00872 2.13179 A23 2.12241 0.00051 0.00147 0.00417 0.00564 2.12805 A24 2.03769 -0.00127 -0.00458 -0.00978 -0.01437 2.02333 D1 3.11650 0.00080 -0.01041 0.04800 0.03761 -3.12907 D2 -0.01497 0.00005 -0.00182 -0.01144 -0.01328 -0.02826 D3 -0.01045 -0.00002 -0.00386 0.01426 0.01042 -0.00003 D4 3.14126 -0.00077 0.00473 -0.04518 -0.04047 3.10078 D5 2.54532 -0.00021 -0.02918 -0.09948 -0.12870 2.41662 D6 -1.70733 -0.00050 -0.02671 -0.11312 -0.13986 -1.84719 D7 0.41806 -0.00020 -0.03369 -0.09822 -0.13188 0.28618 D8 -0.58652 -0.00093 -0.02076 -0.15675 -0.17751 -0.76404 D9 1.44401 -0.00122 -0.01828 -0.17039 -0.18867 1.25534 D10 -2.71379 -0.00091 -0.02526 -0.15549 -0.18069 -2.89448 D11 1.06055 -0.00074 0.01393 -0.08634 -0.07244 0.98812 D12 -1.00473 -0.00004 0.01957 -0.07393 -0.05442 -1.05916 D13 -3.11524 -0.00063 0.01420 -0.08220 -0.06802 3.09992 D14 -1.06039 -0.00086 0.01034 -0.08774 -0.07735 -1.13774 D15 -3.12567 -0.00016 0.01599 -0.07533 -0.05934 3.09817 D16 1.04700 -0.00075 0.01062 -0.08360 -0.07294 0.97406 D17 -3.10129 0.00004 0.00617 -0.06545 -0.05926 3.12263 D18 1.11661 0.00075 0.01182 -0.05304 -0.04125 1.07536 D19 -0.99390 0.00016 0.00645 -0.06131 -0.05484 -1.04875 D20 -0.60339 -0.00099 -0.01269 -0.18043 -0.19310 -0.79649 D21 2.55115 -0.00102 -0.01129 -0.18369 -0.19496 2.35619 D22 1.49449 -0.00054 -0.01332 -0.17471 -0.18803 1.30645 D23 -1.63416 -0.00057 -0.01193 -0.17797 -0.18989 -1.82406 D24 -2.72725 -0.00087 -0.01325 -0.18300 -0.19627 -2.92353 D25 0.42728 -0.00090 -0.01185 -0.18625 -0.19813 0.22915 D26 -0.02142 -0.00004 -0.00168 0.00007 -0.00161 -0.02303 D27 3.11987 0.00009 -0.00189 0.00515 0.00325 3.12312 D28 3.13353 -0.00006 -0.00022 -0.00323 -0.00345 3.13008 D29 -0.00837 0.00007 -0.00044 0.00185 0.00142 -0.00696 Item Value Threshold Converged? Maximum Force 0.005940 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.439837 0.001800 NO RMS Displacement 0.143225 0.001200 NO Predicted change in Energy=-1.580954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.325088 -0.730923 -1.453552 2 1 0 -7.623897 -1.415754 -1.892670 3 1 0 -8.997430 -0.250109 -2.139013 4 6 0 -8.380448 -0.494473 -0.160529 5 1 0 -9.117051 0.196644 0.214792 6 6 0 -7.531115 -1.137579 0.911336 7 1 0 -7.234816 -0.372571 1.623664 8 1 0 -8.137102 -1.855414 1.461695 9 6 0 -6.269437 -1.849378 0.382870 10 1 0 -5.676655 -1.134397 -0.182262 11 1 0 -6.553681 -2.645541 -0.296723 12 6 0 -5.436781 -2.419604 1.509996 13 1 0 -5.279329 -1.759063 2.346780 14 6 0 -4.903874 -3.622790 1.523532 15 1 0 -5.042802 -4.319108 0.716066 16 1 0 -4.306529 -3.969933 2.345158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074005 0.000000 3 H 1.073817 1.818242 0.000000 4 C 1.315630 2.102722 2.086811 0.000000 5 H 2.066630 3.044788 2.398811 1.077540 0.000000 6 C 2.527540 2.819298 3.498902 1.511240 2.186439 7 H 3.284261 3.688390 4.156867 2.123836 2.419036 8 H 3.130253 3.421760 4.035129 2.131429 2.593455 9 C 2.974742 2.683407 4.044688 2.566597 3.510465 10 H 2.965327 2.606992 3.954540 2.778574 3.710209 11 H 2.853402 2.281401 3.886392 2.825371 3.861416 12 C 4.469517 4.167653 5.540776 3.893836 4.697520 13 H 4.977573 4.856727 6.018600 4.183625 4.806066 14 C 5.378721 4.892850 6.445651 4.970815 5.835387 15 H 5.325009 4.679426 6.351954 5.151324 6.102688 16 H 6.408604 5.957177 7.479935 5.912200 6.711180 6 7 8 9 10 6 C 0.000000 7 H 1.086481 0.000000 8 H 1.088762 1.743324 0.000000 9 C 1.542001 2.156963 2.156866 0.000000 10 H 2.152902 2.503920 3.045695 1.087181 0.000000 11 H 2.165349 3.052577 2.494705 1.084673 1.750952 12 C 2.527492 2.726939 2.759053 1.512907 2.138466 13 H 2.741765 2.503834 2.993246 2.201230 2.635171 14 C 3.667895 4.000905 3.685268 2.512143 3.114326 15 H 4.043756 4.604760 4.024977 2.777628 3.369146 16 H 4.525045 4.694298 4.463741 3.492898 4.037990 11 12 13 14 15 11 H 0.000000 12 C 2.136059 0.000000 13 H 3.065603 1.077642 0.000000 14 C 2.643900 1.315990 2.071758 0.000000 15 H 2.471705 2.096106 3.044504 1.075250 0.000000 16 H 3.712579 2.092483 2.415427 1.073498 1.821527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.495670 0.813433 0.004647 2 1 0 -1.852300 1.670486 0.075506 3 1 0 -3.549256 1.020818 0.010125 4 6 0 -2.040331 -0.416702 -0.096921 5 1 0 -2.742197 -1.230469 -0.176036 6 6 0 -0.591046 -0.839360 -0.166062 7 1 0 -0.458508 -1.723707 0.451032 8 1 0 -0.355752 -1.135762 -1.186937 9 6 0 0.410559 0.243329 0.283760 10 1 0 0.160601 0.550479 1.296253 11 1 0 0.318941 1.116576 -0.353078 12 6 0 1.835441 -0.263720 0.245051 13 1 0 1.988606 -1.241644 0.671098 14 6 0 2.861017 0.397600 -0.247575 15 1 0 2.754094 1.371022 -0.691623 16 1 0 3.855949 -0.005286 -0.233743 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4998597 1.5421755 1.4156292 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 214.9706465895 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) = -231.689678952 A.U. after 13 cycles Convg = 0.3306D-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 0.000266505 -0.000388401 -0.002326114 2 1 -0.000361717 0.000900891 0.000697897 3 1 0.000483847 0.000739594 0.000458852 4 6 -0.003754823 -0.000538399 0.001788678 5 1 0.000065687 -0.000234035 -0.001125713 6 6 0.001799170 -0.000904999 0.000082367 7 1 0.000481976 0.000045950 -0.000020764 8 1 0.000100974 0.001018678 -0.000481365 9 6 0.000623290 -0.002141940 -0.000075304 10 1 -0.000203943 0.000249973 0.000982876 11 1 0.000738204 0.000183577 0.000637030 12 6 -0.000055808 0.001186317 -0.000249632 13 1 0.001039985 -0.000015076 -0.000613195 14 6 -0.000917202 -0.001446755 0.000122205 15 1 -0.000117942 0.000853123 -0.000157668 16 1 -0.000188203 0.000491502 0.000279852 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754823 RMS 0.000985137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003223821 RMS 0.000773859 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= -1.66D-03 DEPred=-1.58D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 6.48D-01 DXNew= 1.4270D+00 1.9440D+00 Trust test= 1.05D+00 RLast= 6.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00227 0.00248 0.01260 0.01554 Eigenvalues --- 0.02679 0.02680 0.02702 0.02943 0.03875 Eigenvalues --- 0.04047 0.05307 0.05447 0.09078 0.09599 Eigenvalues --- 0.12627 0.12989 0.15911 0.16000 0.16000 Eigenvalues --- 0.16014 0.16034 0.16356 0.21733 0.22008 Eigenvalues --- 0.22152 0.25730 0.28005 0.28551 0.33930 Eigenvalues --- 0.37103 0.37153 0.37168 0.37207 0.37210 Eigenvalues --- 0.37228 0.37241 0.37260 0.37380 0.39899 Eigenvalues --- 0.54316 0.57348 RFO step: Lambda=-1.42166193D-03 EMin= 1.10811765D-03 Quartic linear search produced a step of 0.55311. Iteration 1 RMS(Cart)= 0.15781360 RMS(Int)= 0.02523668 Iteration 2 RMS(Cart)= 0.04461488 RMS(Int)= 0.00090786 Iteration 3 RMS(Cart)= 0.00129178 RMS(Int)= 0.00011974 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00011974 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02958 -0.00110 0.00218 -0.00241 -0.00023 2.02935 R2 2.02922 -0.00026 0.00032 -0.00052 -0.00020 2.02902 R3 2.48618 0.00094 0.00355 -0.00159 0.00196 2.48814 R4 2.03626 -0.00059 0.00125 -0.00112 0.00013 2.03638 R5 2.85583 0.00242 -0.00899 0.00505 -0.00395 2.85188 R6 2.05315 0.00015 -0.00002 0.00198 0.00195 2.05511 R7 2.05746 -0.00097 0.00110 -0.00171 -0.00061 2.05685 R8 2.91396 0.00073 -0.00418 0.00216 -0.00202 2.91194 R9 2.05447 -0.00046 0.00098 -0.00017 0.00081 2.05528 R10 2.04974 -0.00073 0.00214 -0.00058 0.00156 2.05130 R11 2.85898 -0.00100 -0.00553 -0.00627 -0.01179 2.84719 R12 2.03645 -0.00033 0.00131 -0.00041 0.00091 2.03736 R13 2.48686 -0.00040 0.00383 -0.00399 -0.00016 2.48670 R14 2.03193 -0.00042 0.00073 -0.00088 -0.00014 2.03178 R15 2.02862 -0.00005 0.00041 -0.00001 0.00039 2.02901 A1 2.01895 0.00056 -0.00658 0.00199 -0.00480 2.01414 A2 2.14588 -0.00009 0.00053 0.00066 0.00098 2.14686 A3 2.11829 -0.00046 0.00606 -0.00215 0.00370 2.12199 A4 2.07872 -0.00139 0.00512 -0.00620 -0.00159 2.07713 A5 2.21048 0.00081 -0.00485 0.00657 0.00120 2.21169 A6 1.99334 0.00061 -0.00060 0.00210 0.00098 1.99433 A7 1.89510 -0.00087 0.00462 -0.00065 0.00391 1.89901 A8 1.90317 -0.00126 0.00812 -0.01041 -0.00228 1.90089 A9 1.99677 0.00322 -0.00781 0.01711 0.00928 2.00605 A10 1.85939 0.00043 -0.01098 -0.00248 -0.01346 1.84593 A11 1.90348 -0.00091 0.00277 -0.00016 0.00257 1.90605 A12 1.90106 -0.00079 0.00280 -0.00468 -0.00185 1.89922 A13 1.89726 0.00019 0.00052 0.00155 0.00206 1.89932 A14 1.91679 0.00013 -0.00367 0.00107 -0.00263 1.91416 A15 1.94870 -0.00017 0.00335 -0.00250 0.00085 1.94955 A16 1.87541 0.00024 -0.00675 0.00476 -0.00199 1.87341 A17 1.91246 -0.00021 -0.00001 -0.00309 -0.00310 1.90936 A18 1.91171 -0.00017 0.00617 -0.00151 0.00467 1.91638 A19 2.01294 0.00072 -0.00725 0.00155 -0.00572 2.00723 A20 2.18356 -0.00083 0.00646 -0.00150 0.00496 2.18852 A21 2.08663 0.00012 0.00080 0.00001 0.00080 2.08743 A22 2.13179 -0.00057 0.00482 -0.00253 0.00229 2.13409 A23 2.12805 -0.00031 0.00312 -0.00120 0.00192 2.12997 A24 2.02333 0.00088 -0.00795 0.00375 -0.00420 2.01913 D1 -3.12907 -0.00071 0.02080 -0.05716 -0.03629 3.11782 D2 -0.02826 0.00011 -0.00735 0.02188 0.01447 -0.01379 D3 -0.00003 0.00030 0.00576 -0.00743 -0.00160 -0.00164 D4 3.10078 0.00112 -0.02239 0.07161 0.04916 -3.13325 D5 2.41662 -0.00056 -0.07119 -0.15947 -0.23070 2.18592 D6 -1.84719 -0.00120 -0.07736 -0.16838 -0.24577 -2.09297 D7 0.28618 -0.00094 -0.07294 -0.17043 -0.24344 0.04274 D8 -0.76404 0.00018 -0.09818 -0.08392 -0.18206 -0.94609 D9 1.25534 -0.00046 -0.10436 -0.09283 -0.19713 1.05821 D10 -2.89448 -0.00019 -0.09994 -0.09488 -0.19480 -3.08928 D11 0.98812 0.00028 -0.04007 0.00362 -0.03643 0.95169 D12 -1.05916 -0.00019 -0.03010 -0.00362 -0.03373 -1.09288 D13 3.09992 0.00004 -0.03762 -0.00078 -0.03839 3.06153 D14 -1.13774 -0.00013 -0.04279 -0.00718 -0.04997 -1.18772 D15 3.09817 -0.00060 -0.03282 -0.01443 -0.04727 3.05090 D16 0.97406 -0.00037 -0.04034 -0.01159 -0.05194 0.92213 D17 3.12263 0.00029 -0.03278 -0.00157 -0.03434 3.08829 D18 1.07536 -0.00019 -0.02281 -0.00881 -0.03164 1.04372 D19 -1.04875 0.00005 -0.03033 -0.00597 -0.03630 -1.08505 D20 -0.79649 -0.00062 -0.10680 -0.15302 -0.25982 -1.05631 D21 2.35619 -0.00071 -0.10783 -0.15902 -0.26683 2.08936 D22 1.30645 -0.00063 -0.10400 -0.15477 -0.25877 1.04768 D23 -1.82406 -0.00072 -0.10503 -0.16076 -0.26578 -2.08984 D24 -2.92353 -0.00056 -0.10856 -0.15169 -0.26027 3.09939 D25 0.22915 -0.00065 -0.10959 -0.15768 -0.26728 -0.03813 D26 -0.02303 0.00028 -0.00089 0.01287 0.01199 -0.01104 D27 3.12312 0.00014 0.00180 0.00584 0.00765 3.13077 D28 3.13008 0.00019 -0.00191 0.00664 0.00472 3.13479 D29 -0.00696 0.00005 0.00078 -0.00040 0.00038 -0.00658 Item Value Threshold Converged? Maximum Force 0.003224 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.622133 0.001800 NO RMS Displacement 0.193735 0.001200 NO Predicted change in Energy=-1.425209D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.274857 -0.616684 -1.444632 2 1 0 -7.434302 -1.086535 -1.919957 3 1 0 -8.973495 -0.142701 -2.108033 4 6 0 -8.439506 -0.593311 -0.138509 5 1 0 -9.296290 -0.084102 0.271206 6 6 0 -7.530119 -1.208748 0.896764 7 1 0 -7.241483 -0.440873 1.610729 8 1 0 -8.092458 -1.946079 1.466690 9 6 0 -6.262316 -1.878363 0.332173 10 1 0 -5.728283 -1.156926 -0.282017 11 1 0 -6.542142 -2.706656 -0.311207 12 6 0 -5.355248 -2.369109 1.430553 13 1 0 -4.992179 -1.603976 2.097711 14 6 0 -4.990326 -3.619745 1.615871 15 1 0 -5.331300 -4.417428 0.980703 16 1 0 -4.331733 -3.908756 2.413097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073884 0.000000 3 H 1.073711 1.815299 0.000000 4 C 1.316668 2.104106 2.089789 0.000000 5 H 2.066657 3.045171 2.401751 1.077608 0.000000 6 C 2.527313 2.820999 3.499799 1.509151 2.185295 7 H 3.230171 3.594413 4.113145 2.125637 2.478677 8 H 3.205676 3.555470 4.099640 2.127696 2.518999 9 C 2.966343 2.659442 4.039507 2.571586 3.525350 10 H 2.851065 2.366073 3.859324 2.772902 3.766653 11 H 2.941927 2.451289 3.964079 2.845354 3.847379 12 C 4.456658 4.146490 5.529032 3.889481 4.700762 13 H 4.929393 4.730049 5.972812 4.231570 4.916453 14 C 5.401222 4.989214 6.467065 4.912636 5.731511 15 H 5.384462 4.891962 6.409303 5.053459 5.916270 16 H 6.424020 6.030442 7.494647 5.863162 6.622878 6 7 8 9 10 6 C 0.000000 7 H 1.087515 0.000000 8 H 1.088439 1.735095 0.000000 9 C 1.540932 2.158669 2.154330 0.000000 10 H 2.153792 2.526854 3.044678 1.087608 0.000000 11 H 2.163104 3.052325 2.478482 1.085499 1.750680 12 C 2.522188 2.703413 2.769942 1.506666 2.131065 13 H 2.835422 2.578629 3.182287 2.192182 2.530772 14 C 3.574992 3.895249 3.527978 2.509632 3.195628 15 H 3.890691 4.456313 3.737344 2.781049 3.518939 16 H 4.451852 4.597462 4.346359 3.489971 4.097141 11 12 13 14 15 11 H 0.000000 12 C 2.134568 0.000000 13 H 3.069392 1.078122 0.000000 14 C 2.637327 1.315903 2.072558 0.000000 15 H 2.462095 2.097271 3.046017 1.075174 0.000000 16 H 3.708475 2.093678 2.418195 1.073705 1.819240 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526391 0.747558 0.014954 2 1 0 -1.929830 1.613201 0.234049 3 1 0 -3.585390 0.918101 -0.032909 4 6 0 -2.012442 -0.451776 -0.161313 5 1 0 -2.673489 -1.280090 -0.356632 6 6 0 -0.550749 -0.823651 -0.109350 7 1 0 -0.418610 -1.626028 0.612743 8 1 0 -0.258340 -1.240462 -1.071361 9 6 0 0.402499 0.335378 0.240568 10 1 0 0.077637 0.786942 1.175151 11 1 0 0.343582 1.101249 -0.526427 12 6 0 1.826123 -0.137359 0.381485 13 1 0 1.987782 -0.873075 1.152806 14 6 0 2.842321 0.277444 -0.344381 15 1 0 2.729030 1.004561 -1.128258 16 1 0 3.839471 -0.089965 -0.190939 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7148347 1.5374149 1.4391789 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 215.3134418909 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) = -231.690738200 A.U. after 13 cycles Convg = 0.3599D-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 0.001382035 0.001167926 -0.001409091 2 1 -0.000970968 -0.000712518 0.001028666 3 1 -0.000729149 -0.000136200 0.000958511 4 6 -0.001194113 0.001991888 -0.000918240 5 1 -0.000212437 -0.001034690 -0.000711741 6 6 0.000144923 -0.002154754 0.003426138 7 1 0.000368686 0.001032892 -0.000895789 8 1 0.000415986 0.000118832 -0.001018551 9 6 -0.000057222 -0.001829819 -0.004024302 10 1 0.000132745 -0.000200069 0.001444677 11 1 -0.000117354 0.000611686 0.000646199 12 6 0.001537018 0.001646803 0.001843370 13 1 0.000323513 -0.000837918 -0.000139700 14 6 -0.000458505 -0.001708920 0.000097754 15 1 -0.000208348 0.001113454 -0.000733740 16 1 -0.000356811 0.000931409 0.000405840 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024302 RMS 0.001247039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002281350 RMS 0.000774166 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.06D-03 DEPred=-1.43D-03 R= 7.43D-01 SS= 1.41D+00 RLast= 8.47D-01 DXNew= 2.4000D+00 2.5421D+00 Trust test= 7.43D-01 RLast= 8.47D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00162 0.00227 0.00303 0.01265 0.01606 Eigenvalues --- 0.02678 0.02681 0.02687 0.03189 0.03855 Eigenvalues --- 0.04037 0.05282 0.05461 0.09087 0.09701 Eigenvalues --- 0.12647 0.13072 0.15958 0.16000 0.16001 Eigenvalues --- 0.16008 0.16034 0.16274 0.21704 0.21939 Eigenvalues --- 0.22287 0.25469 0.28173 0.28551 0.32968 Eigenvalues --- 0.37042 0.37149 0.37163 0.37208 0.37211 Eigenvalues --- 0.37226 0.37240 0.37261 0.37353 0.38582 Eigenvalues --- 0.54174 0.57431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.04760448D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.03014 -0.03014 Iteration 1 RMS(Cart)= 0.07788652 RMS(Int)= 0.00198857 Iteration 2 RMS(Cart)= 0.00313459 RMS(Int)= 0.00005579 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00005576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005576 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02935 -0.00090 -0.00001 -0.00194 -0.00194 2.02740 R2 2.02902 -0.00018 -0.00001 -0.00040 -0.00041 2.02861 R3 2.48814 -0.00062 0.00006 -0.00206 -0.00200 2.48614 R4 2.03638 -0.00059 0.00000 -0.00131 -0.00131 2.03508 R5 2.85188 0.00228 -0.00012 0.00514 0.00502 2.85690 R6 2.05511 0.00024 0.00006 0.00146 0.00152 2.05662 R7 2.05685 -0.00083 -0.00002 -0.00194 -0.00196 2.05489 R8 2.91194 0.00094 -0.00006 0.00251 0.00244 2.91438 R9 2.05528 -0.00088 0.00002 -0.00192 -0.00189 2.05339 R10 2.05130 -0.00082 0.00005 -0.00130 -0.00125 2.05004 R11 2.84719 0.00121 -0.00036 0.00192 0.00156 2.84875 R12 2.03736 -0.00057 0.00003 -0.00120 -0.00117 2.03618 R13 2.48670 -0.00064 0.00000 -0.00204 -0.00205 2.48465 R14 2.03178 -0.00033 0.00000 -0.00075 -0.00075 2.03103 R15 2.02901 -0.00017 0.00001 -0.00038 -0.00037 2.02864 A1 2.01414 0.00127 -0.00014 0.00676 0.00640 2.02055 A2 2.14686 -0.00027 0.00003 -0.00095 -0.00113 2.14572 A3 2.12199 -0.00098 0.00011 -0.00510 -0.00520 2.11679 A4 2.07713 -0.00086 -0.00005 -0.00345 -0.00363 2.07351 A5 2.21169 0.00075 0.00004 0.00372 0.00362 2.21531 A6 1.99433 0.00011 0.00003 -0.00002 -0.00012 1.99421 A7 1.89901 -0.00091 0.00012 -0.00518 -0.00507 1.89394 A8 1.90089 -0.00066 -0.00007 -0.00432 -0.00438 1.89651 A9 2.00605 0.00191 0.00028 0.00747 0.00775 2.01380 A10 1.84593 0.00086 -0.00041 0.00643 0.00601 1.85195 A11 1.90605 -0.00052 0.00008 -0.00088 -0.00080 1.90525 A12 1.89922 -0.00075 -0.00006 -0.00349 -0.00353 1.89568 A13 1.89932 0.00070 0.00006 0.00376 0.00379 1.90311 A14 1.91416 0.00013 -0.00008 -0.00105 -0.00113 1.91303 A15 1.94955 -0.00160 0.00003 -0.00994 -0.00993 1.93962 A16 1.87341 0.00018 -0.00006 0.00748 0.00741 1.88083 A17 1.90936 0.00004 -0.00009 -0.00322 -0.00332 1.90604 A18 1.91638 0.00062 0.00014 0.00366 0.00379 1.92017 A19 2.00723 0.00161 -0.00017 0.00679 0.00655 2.01377 A20 2.18852 -0.00186 0.00015 -0.00692 -0.00685 2.18168 A21 2.08743 0.00025 0.00002 0.00021 0.00016 2.08758 A22 2.13409 -0.00101 0.00007 -0.00535 -0.00529 2.12880 A23 2.12997 -0.00050 0.00006 -0.00249 -0.00244 2.12754 A24 2.01913 0.00151 -0.00013 0.00785 0.00772 2.02685 D1 3.11782 0.00114 -0.00109 0.04620 0.04509 -3.12028 D2 -0.01379 0.00064 0.00044 0.01416 0.01461 0.00082 D3 -0.00164 -0.00013 -0.00005 0.00534 0.00528 0.00364 D4 -3.13325 -0.00063 0.00148 -0.02670 -0.02520 3.12474 D5 2.18592 0.00012 -0.00695 -0.02848 -0.03543 2.15049 D6 -2.09297 0.00030 -0.00741 -0.02595 -0.03334 -2.12630 D7 0.04274 0.00016 -0.00734 -0.02859 -0.03591 0.00683 D8 -0.94609 -0.00035 -0.00549 -0.05920 -0.06471 -1.01080 D9 1.05821 -0.00018 -0.00594 -0.05667 -0.06261 0.99559 D10 -3.08928 -0.00032 -0.00587 -0.05931 -0.06519 3.12872 D11 0.95169 0.00053 -0.00110 0.07811 0.07702 1.02871 D12 -1.09288 -0.00016 -0.00102 0.06754 0.06653 -1.02636 D13 3.06153 0.00003 -0.00116 0.07028 0.06911 3.13065 D14 -1.18772 0.00077 -0.00151 0.08028 0.07878 -1.10894 D15 3.05090 0.00007 -0.00142 0.06971 0.06828 3.11918 D16 0.92213 0.00027 -0.00157 0.07245 0.07087 0.99300 D17 3.08829 0.00044 -0.00103 0.07502 0.07399 -3.12091 D18 1.04372 -0.00025 -0.00095 0.06444 0.06349 1.10722 D19 -1.08505 -0.00006 -0.00109 0.06718 0.06608 -1.01897 D20 -1.05631 -0.00011 -0.00783 -0.09650 -0.10433 -1.16064 D21 2.08936 -0.00040 -0.00804 -0.11920 -0.12727 1.96209 D22 1.04768 -0.00024 -0.00780 -0.10034 -0.10812 0.93957 D23 -2.08984 -0.00053 -0.00801 -0.12304 -0.13105 -2.22089 D24 3.09939 0.00037 -0.00784 -0.09103 -0.09886 3.00053 D25 -0.03813 0.00008 -0.00805 -0.11373 -0.12179 -0.15993 D26 -0.01104 0.00052 0.00036 0.02661 0.02695 0.01591 D27 3.13077 0.00049 0.00023 0.02438 0.02459 -3.12783 D28 3.13479 0.00022 0.00014 0.00295 0.00311 3.13790 D29 -0.00658 0.00019 0.00001 0.00071 0.00074 -0.00584 Item Value Threshold Converged? Maximum Force 0.002281 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.254766 0.001800 NO RMS Displacement 0.077920 0.001200 NO Predicted change in Energy=-2.592892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.291223 -0.622150 -1.441777 2 1 0 -7.433546 -1.042936 -1.929986 3 1 0 -9.037010 -0.201286 -2.089132 4 6 0 -8.446071 -0.629555 -0.135333 5 1 0 -9.343309 -0.205850 0.283222 6 6 0 -7.493472 -1.203000 0.889008 7 1 0 -7.223944 -0.414967 1.589577 8 1 0 -8.019792 -1.956387 1.470245 9 6 0 -6.207484 -1.832769 0.316219 10 1 0 -5.665168 -1.079542 -0.248808 11 1 0 -6.467677 -2.634865 -0.366286 12 6 0 -5.322843 -2.358982 1.417603 13 1 0 -4.901159 -1.610927 2.068454 14 6 0 -5.063071 -3.629563 1.634145 15 1 0 -5.466116 -4.407053 1.011082 16 1 0 -4.434150 -3.950160 2.442908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072856 0.000000 3 H 1.073496 1.817911 0.000000 4 C 1.315609 2.101636 2.085654 0.000000 5 H 2.062961 3.040756 2.392050 1.076916 0.000000 6 C 2.531077 2.824171 3.500752 1.511807 2.187049 7 H 3.220421 3.581285 4.106795 2.124843 2.498399 8 H 3.214612 3.569264 4.096862 2.126048 2.495015 9 C 2.982971 2.678153 4.056312 2.581259 3.532895 10 H 2.920367 2.440258 3.940487 2.819359 3.817736 11 H 2.921133 2.431522 3.935984 2.826420 3.819846 12 C 4.472574 4.170540 5.545077 3.893210 4.699675 13 H 4.979150 4.766878 6.031407 4.287910 4.989388 14 C 5.378363 5.001282 6.434910 4.855491 5.645107 15 H 5.321958 4.882412 6.328593 4.946099 5.763030 16 H 6.406515 6.047357 7.468585 5.811132 6.540943 6 7 8 9 10 6 C 0.000000 7 H 1.088319 0.000000 8 H 1.087401 1.738848 0.000000 9 C 1.542226 2.159813 2.152096 0.000000 10 H 2.156979 2.500220 3.044380 1.086606 0.000000 11 H 2.162927 3.053733 2.498446 1.084837 1.754096 12 C 2.515420 2.724510 2.727340 1.507494 2.128633 13 H 2.877079 2.656120 3.194224 2.196822 2.497155 14 C 3.514297 3.873627 3.401261 2.505011 3.226553 15 H 3.793551 4.400156 3.569013 2.767562 3.563605 16 H 4.395559 4.583527 4.216400 3.485809 4.123250 11 12 13 14 15 11 H 0.000000 12 C 2.137526 0.000000 13 H 3.070893 1.077502 0.000000 14 C 2.638952 1.314819 2.071167 0.000000 15 H 2.457828 2.092937 3.042291 1.074776 0.000000 16 H 3.709017 2.091141 2.414606 1.073509 1.823138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539408 0.721249 -0.011411 2 1 0 -1.969677 1.595180 0.238931 3 1 0 -3.595511 0.871332 -0.131891 4 6 0 -1.993777 -0.463500 -0.183124 5 1 0 -2.626628 -1.292022 -0.452935 6 6 0 -0.527711 -0.813792 -0.066898 7 1 0 -0.418734 -1.603380 0.674124 8 1 0 -0.195476 -1.238351 -1.011255 9 6 0 0.404830 0.358110 0.301171 10 1 0 0.091646 0.774314 1.254797 11 1 0 0.318723 1.140277 -0.445602 12 6 0 1.837318 -0.099575 0.406252 13 1 0 2.047067 -0.778310 1.216397 14 6 0 2.803256 0.251372 -0.413838 15 1 0 2.635796 0.922946 -1.236084 16 1 0 3.805741 -0.115164 -0.299396 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4906738 1.5431914 1.4564758 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 215.4391110729 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) = -231.690906249 A.U. after 11 cycles Convg = 0.3613D-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 -0.000081577 -0.001031708 -0.001659558 2 1 0.000463499 0.000579724 0.000416076 3 1 0.000043172 0.000467003 0.000282911 4 6 -0.001008877 -0.000833756 0.000324296 5 1 0.000428918 0.000716755 0.000129234 6 6 -0.000383209 0.000113442 0.002363684 7 1 0.000239615 -0.000076843 -0.000439997 8 1 0.000226065 0.000026475 -0.000533925 9 6 0.000330419 0.000044195 -0.002840880 10 1 -0.000594978 -0.000160714 -0.000131527 11 1 0.000060054 0.000209593 0.000719053 12 6 0.000052144 0.001752799 0.001617768 13 1 -0.000029484 -0.000307141 -0.000150655 14 6 0.000338676 -0.002040377 0.000116296 15 1 -0.000030406 0.000296466 -0.000266012 16 1 -0.000054031 0.000244085 0.000053235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002840880 RMS 0.000831566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001483704 RMS 0.000434329 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 5 6 DE= -1.68D-04 DEPred=-2.59D-04 R= 6.48D-01 SS= 1.41D+00 RLast= 3.83D-01 DXNew= 4.0363D+00 1.1479D+00 Trust test= 6.48D-01 RLast= 3.83D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00227 0.00321 0.01257 0.01675 Eigenvalues --- 0.02623 0.02679 0.02694 0.03653 0.03935 Eigenvalues --- 0.04184 0.05221 0.05316 0.08997 0.09775 Eigenvalues --- 0.12736 0.13106 0.14729 0.15997 0.16000 Eigenvalues --- 0.16002 0.16039 0.16273 0.20524 0.21948 Eigenvalues --- 0.22047 0.25868 0.27877 0.28551 0.33136 Eigenvalues --- 0.36789 0.37147 0.37166 0.37207 0.37209 Eigenvalues --- 0.37226 0.37245 0.37258 0.37395 0.38288 Eigenvalues --- 0.54227 0.58369 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.33581873D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74230 0.24535 0.01235 Iteration 1 RMS(Cart)= 0.02196994 RMS(Int)= 0.00018714 Iteration 2 RMS(Cart)= 0.00028189 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02740 -0.00005 0.00050 -0.00097 -0.00046 2.02694 R2 2.02861 -0.00002 0.00011 -0.00024 -0.00014 2.02848 R3 2.48614 0.00100 0.00049 0.00137 0.00186 2.48800 R4 2.03508 -0.00003 0.00034 -0.00071 -0.00038 2.03470 R5 2.85690 0.00040 -0.00124 0.00407 0.00282 2.85973 R6 2.05662 -0.00028 -0.00042 -0.00047 -0.00089 2.05573 R7 2.05489 -0.00041 0.00051 -0.00187 -0.00135 2.05354 R8 2.91438 0.00037 -0.00061 0.00213 0.00152 2.91591 R9 2.05339 -0.00034 0.00048 -0.00179 -0.00131 2.05207 R10 2.05004 -0.00062 0.00030 -0.00218 -0.00188 2.04817 R11 2.84875 0.00118 -0.00026 0.00513 0.00487 2.85362 R12 2.03618 -0.00032 0.00029 -0.00129 -0.00100 2.03518 R13 2.48465 0.00148 0.00053 0.00214 0.00267 2.48732 R14 2.03103 -0.00005 0.00020 -0.00047 -0.00027 2.03076 R15 2.02864 -0.00006 0.00009 -0.00034 -0.00025 2.02838 A1 2.02055 0.00048 -0.00159 0.00554 0.00396 2.02451 A2 2.14572 -0.00032 0.00028 -0.00226 -0.00197 2.14375 A3 2.11679 -0.00015 0.00129 -0.00317 -0.00187 2.11492 A4 2.07351 0.00034 0.00095 -0.00005 0.00089 2.07440 A5 2.21531 -0.00050 -0.00095 -0.00097 -0.00194 2.21338 A6 1.99421 0.00016 0.00002 0.00120 0.00121 1.99541 A7 1.89394 0.00025 0.00126 -0.00285 -0.00161 1.89233 A8 1.89651 0.00039 0.00116 0.00140 0.00256 1.89907 A9 2.01380 -0.00089 -0.00211 -0.00167 -0.00379 2.01001 A10 1.85195 0.00014 -0.00138 0.00659 0.00521 1.85715 A11 1.90525 0.00006 0.00017 -0.00235 -0.00219 1.90305 A12 1.89568 0.00012 0.00093 -0.00032 0.00061 1.89630 A13 1.90311 -0.00006 -0.00100 0.00083 -0.00016 1.90295 A14 1.91303 0.00031 0.00032 -0.00022 0.00010 1.91313 A15 1.93962 -0.00093 0.00255 -0.00756 -0.00501 1.93461 A16 1.88083 -0.00006 -0.00189 0.00439 0.00251 1.88333 A17 1.90604 0.00067 0.00089 0.00313 0.00402 1.91006 A18 1.92017 0.00009 -0.00103 -0.00018 -0.00122 1.91895 A19 2.01377 0.00051 -0.00162 0.00546 0.00386 2.01764 A20 2.18168 -0.00076 0.00170 -0.00627 -0.00455 2.17712 A21 2.08758 0.00025 -0.00005 0.00074 0.00071 2.08830 A22 2.12880 -0.00033 0.00133 -0.00409 -0.00275 2.12605 A23 2.12754 -0.00008 0.00060 -0.00166 -0.00105 2.12649 A24 2.02685 0.00041 -0.00194 0.00574 0.00380 2.03065 D1 -3.12028 -0.00091 -0.01117 -0.00936 -0.02053 -3.14081 D2 0.00082 -0.00037 -0.00394 0.00171 -0.00224 -0.00142 D3 0.00364 0.00012 -0.00134 -0.00148 -0.00282 0.00082 D4 3.12474 0.00066 0.00589 0.00959 0.01547 3.14021 D5 2.15049 -0.00056 0.01198 -0.01145 0.00053 2.15102 D6 -2.12630 -0.00005 0.01163 -0.00445 0.00717 -2.11913 D7 0.00683 -0.00021 0.01226 -0.00496 0.00730 0.01412 D8 -1.01080 -0.00004 0.01892 -0.00082 0.01811 -0.99269 D9 0.99559 0.00047 0.01857 0.00618 0.02475 1.02034 D10 3.12872 0.00031 0.01920 0.00567 0.02488 -3.12959 D11 1.02871 -0.00021 -0.01940 -0.00630 -0.02570 1.00301 D12 -1.02636 -0.00028 -0.01673 -0.01197 -0.02869 -1.05505 D13 3.13065 0.00000 -0.01734 -0.00661 -0.02395 3.10670 D14 -1.10894 0.00004 -0.01968 0.00049 -0.01920 -1.12814 D15 3.11918 -0.00003 -0.01701 -0.00517 -0.02219 3.09699 D16 0.99300 0.00025 -0.01762 0.00018 -0.01744 0.97556 D17 -3.12091 -0.00023 -0.01864 -0.00588 -0.02453 3.13775 D18 1.10722 -0.00030 -0.01597 -0.01155 -0.02752 1.07969 D19 -1.01897 -0.00002 -0.01658 -0.00620 -0.02277 -1.04174 D20 -1.16064 0.00009 0.03009 -0.00066 0.02944 -1.13120 D21 1.96209 0.00015 0.03609 -0.00507 0.03103 1.99312 D22 0.93957 -0.00014 0.03106 -0.00235 0.02870 0.96827 D23 -2.22089 -0.00008 0.03705 -0.00676 0.03029 -2.19059 D24 3.00053 0.00024 0.02869 0.00476 0.03344 3.03397 D25 -0.15993 0.00031 0.03469 0.00035 0.03504 -0.12489 D26 0.01591 0.00010 -0.00709 0.01099 0.00390 0.01981 D27 -3.12783 0.00002 -0.00643 0.00836 0.00194 -3.12589 D28 3.13790 0.00017 -0.00086 0.00645 0.00558 -3.13970 D29 -0.00584 0.00009 -0.00020 0.00382 0.00362 -0.00222 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000434 0.000300 NO Maximum Displacement 0.072786 0.001800 NO RMS Displacement 0.022027 0.001200 NO Predicted change in Energy=-6.520651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.288022 -0.619390 -1.442485 2 1 0 -7.433433 -1.051362 -1.925779 3 1 0 -9.020444 -0.175855 -2.089844 4 6 0 -8.446661 -0.623230 -0.135490 5 1 0 -9.330465 -0.171648 0.281981 6 6 0 -7.502258 -1.210284 0.890938 7 1 0 -7.224093 -0.425303 1.590825 8 1 0 -8.034923 -1.961393 1.467989 9 6 0 -6.220817 -1.847966 0.314559 10 1 0 -5.685396 -1.103327 -0.266852 11 1 0 -6.486648 -2.661772 -0.350101 12 6 0 -5.329262 -2.357372 1.421783 13 1 0 -4.925403 -1.604612 2.077618 14 6 0 -5.045033 -3.625141 1.632607 15 1 0 -5.427599 -4.404402 0.999181 16 1 0 -4.415578 -3.936936 2.444212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072611 0.000000 3 H 1.073424 1.819899 0.000000 4 C 1.316593 2.101205 2.085394 0.000000 5 H 2.064206 3.040861 2.392005 1.076717 0.000000 6 C 2.532083 2.822037 3.501427 1.513302 2.189048 7 H 3.220339 3.578027 4.103221 2.124620 2.492832 8 H 3.214948 3.564773 4.100923 2.128698 2.507634 9 C 2.978245 2.669107 4.051545 2.580098 3.532848 10 H 2.896544 2.410472 3.912294 2.805767 3.802074 11 H 2.934207 2.443886 3.953050 2.836082 3.832432 12 C 4.469774 4.164058 5.542145 3.892368 4.699592 13 H 4.966789 4.756416 6.014852 4.273197 4.968125 14 C 5.385880 4.999090 6.446557 4.869159 5.667074 15 H 5.335735 4.880742 6.350686 4.969857 5.801977 16 H 6.411579 6.044072 7.477177 5.821094 6.558105 6 7 8 9 10 6 C 0.000000 7 H 1.087848 0.000000 8 H 1.086685 1.741295 0.000000 9 C 1.543031 2.158562 2.152730 0.000000 10 H 2.157059 2.505647 3.044047 1.085910 0.000000 11 H 2.162975 3.051690 2.488601 1.083844 1.754333 12 C 2.513866 2.711431 2.734874 1.510070 2.133295 13 H 2.864243 2.629014 3.188739 2.201294 2.515038 14 C 3.524140 3.871565 3.425579 2.505607 3.221421 15 H 3.810291 4.405754 3.603638 2.762837 3.544911 16 H 4.401691 4.576854 4.237385 3.486847 4.122092 11 12 13 14 15 11 H 0.000000 12 C 2.138171 0.000000 13 H 3.073905 1.076972 0.000000 14 C 2.633907 1.316233 2.072410 0.000000 15 H 2.445181 2.092509 3.042048 1.074632 0.000000 16 H 3.704533 2.091698 2.415377 1.073375 1.825056 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538125 0.725328 -0.005036 2 1 0 -1.961072 1.596607 0.236579 3 1 0 -3.597046 0.873648 -0.099503 4 6 0 -1.998121 -0.462761 -0.178984 5 1 0 -2.638224 -1.294100 -0.420773 6 6 0 -0.529779 -0.814972 -0.078976 7 1 0 -0.414735 -1.601647 0.663534 8 1 0 -0.205460 -1.237223 -1.026291 9 6 0 0.403457 0.359286 0.283147 10 1 0 0.082339 0.788568 1.227498 11 1 0 0.329736 1.129897 -0.475432 12 6 0 1.833958 -0.108944 0.404548 13 1 0 2.030440 -0.801972 1.205158 14 6 0 2.812905 0.255199 -0.396410 15 1 0 2.656285 0.945603 -1.204895 16 1 0 3.811963 -0.118194 -0.275608 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5594003 1.5418380 1.4522555 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 215.3707841384 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) = -231.690968111 A.U. after 10 cycles Convg = 0.8262D-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 -0.000022345 0.000052555 0.000212806 2 1 0.000023784 -0.000022347 -0.000003263 3 1 0.000012403 -0.000019122 -0.000019363 4 6 0.000113142 -0.000093242 -0.000220881 5 1 -0.000072613 -0.000019833 0.000079079 6 6 -0.000288481 0.000406925 0.000190380 7 1 -0.000034849 -0.000055146 -0.000051375 8 1 0.000068588 0.000013556 -0.000054021 9 6 0.000438088 0.000021152 -0.000056868 10 1 -0.000094008 0.000044076 -0.000028209 11 1 0.000105658 -0.000098891 0.000093473 12 6 -0.000136418 -0.000504510 0.000024616 13 1 -0.000141212 0.000082991 -0.000086040 14 6 0.000071894 0.000235443 -0.000140202 15 1 -0.000079892 -0.000011290 0.000104408 16 1 0.000036261 -0.000032317 -0.000044540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504510 RMS 0.000149953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000325050 RMS 0.000085731 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 5 6 7 DE= -6.19D-05 DEPred=-6.52D-05 R= 9.49D-01 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 4.0363D+00 3.5070D-01 Trust test= 9.49D-01 RLast= 1.17D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00227 0.00324 0.01264 0.01675 Eigenvalues --- 0.02675 0.02691 0.02741 0.03792 0.03957 Eigenvalues --- 0.04089 0.05116 0.05326 0.08961 0.09709 Eigenvalues --- 0.12414 0.13073 0.15086 0.15999 0.16001 Eigenvalues --- 0.16036 0.16111 0.16296 0.20791 0.21953 Eigenvalues --- 0.22096 0.25653 0.27855 0.28879 0.33134 Eigenvalues --- 0.36660 0.37147 0.37164 0.37208 0.37213 Eigenvalues --- 0.37226 0.37236 0.37277 0.37374 0.38316 Eigenvalues --- 0.54221 0.58934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.29040575D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91672 0.05884 0.02809 -0.00365 Iteration 1 RMS(Cart)= 0.00448701 RMS(Int)= 0.00001184 Iteration 2 RMS(Cart)= 0.00002341 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02694 0.00003 0.00009 -0.00002 0.00007 2.02701 R2 2.02848 0.00000 0.00002 -0.00002 0.00000 2.02848 R3 2.48800 -0.00019 -0.00010 -0.00035 -0.00045 2.48755 R4 2.03470 0.00008 0.00006 0.00017 0.00023 2.03493 R5 2.85973 -0.00011 -0.00037 0.00003 -0.00034 2.85938 R6 2.05573 -0.00008 0.00004 -0.00019 -0.00015 2.05559 R7 2.05354 -0.00007 0.00016 -0.00028 -0.00013 2.05341 R8 2.91591 0.00033 -0.00019 0.00134 0.00114 2.91705 R9 2.05207 0.00000 0.00016 -0.00013 0.00003 2.05211 R10 2.04817 -0.00001 0.00019 -0.00023 -0.00003 2.04814 R11 2.85362 -0.00017 -0.00049 0.00000 -0.00049 2.85313 R12 2.03518 -0.00005 0.00012 -0.00024 -0.00012 2.03506 R13 2.48732 -0.00019 -0.00017 -0.00025 -0.00043 2.48690 R14 2.03076 -0.00002 0.00004 -0.00008 -0.00004 2.03072 R15 2.02838 0.00000 0.00003 -0.00003 0.00000 2.02838 A1 2.02451 -0.00001 -0.00050 0.00040 -0.00010 2.02441 A2 2.14375 -0.00003 0.00020 -0.00035 -0.00015 2.14361 A3 2.11492 0.00004 0.00030 -0.00005 0.00025 2.11517 A4 2.07440 0.00009 0.00001 0.00039 0.00040 2.07480 A5 2.21338 -0.00006 0.00008 -0.00004 0.00004 2.21341 A6 1.99541 -0.00003 -0.00009 -0.00035 -0.00044 1.99497 A7 1.89233 0.00002 0.00027 0.00019 0.00046 1.89280 A8 1.89907 0.00003 -0.00011 -0.00011 -0.00022 1.89884 A9 2.01001 -0.00006 0.00016 -0.00040 -0.00024 2.00978 A10 1.85715 0.00000 -0.00063 0.00100 0.00037 1.85753 A11 1.90305 0.00006 0.00021 0.00044 0.00066 1.90371 A12 1.89630 -0.00005 0.00003 -0.00101 -0.00098 1.89532 A13 1.90295 -0.00012 -0.00007 -0.00032 -0.00039 1.90256 A14 1.91313 0.00010 0.00001 0.00038 0.00039 1.91352 A15 1.93461 0.00007 0.00066 -0.00053 0.00013 1.93474 A16 1.88333 0.00003 -0.00040 0.00069 0.00029 1.88362 A17 1.91006 0.00011 -0.00027 0.00172 0.00145 1.91152 A18 1.91895 -0.00019 0.00003 -0.00189 -0.00186 1.91709 A19 2.01764 -0.00022 -0.00050 -0.00077 -0.00127 2.01637 A20 2.17712 0.00010 0.00056 -0.00007 0.00050 2.17762 A21 2.08830 0.00012 -0.00006 0.00086 0.00080 2.08909 A22 2.12605 0.00001 0.00037 -0.00032 0.00004 2.12609 A23 2.12649 0.00003 0.00015 0.00010 0.00026 2.12674 A24 2.03065 -0.00005 -0.00052 0.00023 -0.00029 2.03035 D1 -3.14081 0.00001 0.00048 -0.00041 0.00007 -3.14074 D2 -0.00142 0.00000 -0.00012 -0.00013 -0.00025 -0.00167 D3 0.00082 -0.00001 0.00010 -0.00020 -0.00010 0.00071 D4 3.14021 -0.00002 -0.00049 0.00007 -0.00042 3.13979 D5 2.15102 -0.00001 -0.00002 -0.00898 -0.00900 2.14202 D6 -2.11913 0.00002 -0.00068 -0.00775 -0.00843 -2.12756 D7 0.01412 -0.00007 -0.00062 -0.00943 -0.01005 0.00407 D8 -0.99269 -0.00002 -0.00059 -0.00871 -0.00931 -1.00200 D9 1.02034 0.00001 -0.00125 -0.00748 -0.00874 1.01161 D10 -3.12959 -0.00008 -0.00119 -0.00916 -0.01035 -3.13994 D11 1.00301 0.00001 0.00013 0.00445 0.00458 1.00758 D12 -1.05505 -0.00001 0.00064 0.00358 0.00422 -1.05083 D13 3.10670 0.00012 0.00017 0.00604 0.00620 3.11290 D14 -1.12814 -0.00003 -0.00051 0.00414 0.00363 -1.12451 D15 3.09699 -0.00005 0.00001 0.00327 0.00328 3.10027 D16 0.97556 0.00008 -0.00047 0.00573 0.00526 0.98082 D17 3.13775 -0.00003 0.00011 0.00326 0.00337 3.14112 D18 1.07969 -0.00005 0.00063 0.00239 0.00302 1.08271 D19 -1.04174 0.00007 0.00015 0.00485 0.00500 -1.03675 D20 -1.13120 0.00001 -0.00085 0.00326 0.00241 -1.12879 D21 1.99312 0.00005 -0.00045 0.00496 0.00451 1.99764 D22 0.96827 -0.00001 -0.00069 0.00364 0.00294 0.97121 D23 -2.19059 0.00002 -0.00029 0.00534 0.00505 -2.18554 D24 3.03397 -0.00003 -0.00132 0.00439 0.00307 3.03704 D25 -0.12489 0.00000 -0.00092 0.00609 0.00517 -0.11971 D26 0.01981 -0.00012 -0.00094 -0.00362 -0.00456 0.01525 D27 -3.12589 -0.00006 -0.00073 -0.00168 -0.00241 -3.12830 D28 -3.13970 -0.00009 -0.00052 -0.00187 -0.00239 3.14110 D29 -0.00222 -0.00003 -0.00032 0.00007 -0.00024 -0.00246 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.016080 0.001800 NO RMS Displacement 0.004484 0.001200 NO Predicted change in Energy=-2.730395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.287016 -0.619011 -1.442305 2 1 0 -7.428531 -1.044622 -1.924415 3 1 0 -9.021390 -0.180283 -2.090731 4 6 0 -8.447758 -0.625066 -0.135815 5 1 0 -9.335395 -0.180158 0.281003 6 6 0 -7.501250 -1.206522 0.891592 7 1 0 -7.222092 -0.418407 1.587428 8 1 0 -8.032392 -1.955543 1.472623 9 6 0 -6.220708 -1.847563 0.315319 10 1 0 -5.684575 -1.104443 -0.267409 11 1 0 -6.487862 -2.662202 -0.347759 12 6 0 -5.330568 -2.358852 1.422462 13 1 0 -4.927520 -1.606264 2.078885 14 6 0 -5.045124 -3.626496 1.630975 15 1 0 -5.428994 -4.405236 0.997735 16 1 0 -4.414858 -3.939325 2.441552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072647 0.000000 3 H 1.073426 1.819875 0.000000 4 C 1.316355 2.100937 2.085325 0.000000 5 H 2.064336 3.040937 2.392430 1.076838 0.000000 6 C 2.531734 2.821594 3.501177 1.513121 2.188682 7 H 3.217699 3.573206 4.101588 2.124743 2.495908 8 H 3.216824 3.568513 4.102091 2.128326 2.503950 9 C 2.977954 2.668325 4.051261 2.580266 3.533085 10 H 2.896329 2.406372 3.913171 2.807543 3.805725 11 H 2.934215 2.446889 3.951789 2.834790 3.829403 12 C 4.469286 4.162959 5.541737 3.892443 4.699816 13 H 4.965850 4.753620 6.014889 4.273139 4.969458 14 C 5.385154 4.998749 6.445011 4.869091 5.666224 15 H 5.334566 4.881683 6.347768 4.968658 5.798703 16 H 6.411119 6.043442 7.476103 5.821634 6.558277 6 7 8 9 10 6 C 0.000000 7 H 1.087769 0.000000 8 H 1.086618 1.741423 0.000000 9 C 1.543636 2.159518 2.152489 0.000000 10 H 2.157316 2.505000 3.043735 1.085928 0.000000 11 H 2.163782 3.052648 2.489725 1.083827 1.754520 12 C 2.514268 2.714849 2.732219 1.509811 2.134133 13 H 2.862437 2.630132 3.182731 2.200165 2.515960 14 C 3.526402 3.877231 3.426503 2.505504 3.220793 15 H 3.812779 4.411094 3.606133 2.763004 3.544170 16 H 4.404135 4.583335 4.238014 3.486750 4.121554 11 12 13 14 15 11 H 0.000000 12 C 2.136594 0.000000 13 H 3.072178 1.076907 0.000000 14 C 2.631871 1.316008 2.072629 0.000000 15 H 2.443302 2.092312 3.042138 1.074609 0.000000 16 H 3.702519 2.091642 2.416097 1.073374 1.824870 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537372 0.726045 -0.004179 2 1 0 -1.960321 1.595146 0.245313 3 1 0 -3.595520 0.876611 -0.103648 4 6 0 -1.998120 -0.461598 -0.181666 5 1 0 -2.637738 -1.291073 -0.431549 6 6 0 -0.530964 -0.816307 -0.075976 7 1 0 -0.419260 -1.600645 0.669394 8 1 0 -0.204677 -1.241793 -1.021089 9 6 0 0.403727 0.358314 0.283790 10 1 0 0.083181 0.789105 1.227669 11 1 0 0.330663 1.127802 -0.475967 12 6 0 1.834094 -0.110085 0.402875 13 1 0 2.030083 -0.804316 1.202474 14 6 0 2.812904 0.256630 -0.396705 15 1 0 2.655528 0.946696 -1.205300 16 1 0 3.812451 -0.115526 -0.276126 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5500321 1.5419873 1.4522796 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 215.3740562994 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) = -231.690970337 A.U. after 9 cycles Convg = 0.6330D-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 0.000022904 0.000029371 -0.000108793 2 1 -0.000009588 -0.000023882 -0.000003644 3 1 0.000016772 0.000004507 -0.000004468 4 6 -0.000056313 -0.000026429 0.000114531 5 1 -0.000004183 -0.000001570 -0.000002977 6 6 -0.000079852 -0.000006310 0.000001434 7 1 0.000030061 -0.000043698 -0.000018059 8 1 0.000007381 0.000038269 -0.000006320 9 6 0.000014855 -0.000053189 0.000031884 10 1 0.000048993 -0.000042512 0.000064411 11 1 -0.000079297 0.000036608 -0.000043156 12 6 0.000112202 0.000135025 -0.000068466 13 1 0.000005441 0.000008835 0.000031209 14 6 -0.000057362 -0.000046489 0.000034712 15 1 0.000030532 -0.000006928 -0.000015137 16 1 -0.000002548 -0.000001607 -0.000007162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135025 RMS 0.000047606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119748 RMS 0.000033137 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 5 6 7 8 DE= -2.23D-06 DEPred=-2.73D-06 R= 8.15D-01 SS= 1.41D+00 RLast= 2.90D-02 DXNew= 4.0363D+00 8.6931D-02 Trust test= 8.15D-01 RLast= 2.90D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00216 0.00321 0.01296 0.01671 Eigenvalues --- 0.02669 0.02679 0.02845 0.03800 0.03958 Eigenvalues --- 0.04345 0.05111 0.05327 0.08964 0.09666 Eigenvalues --- 0.13037 0.14049 0.15121 0.15996 0.16002 Eigenvalues --- 0.16009 0.16243 0.16431 0.20799 0.21995 Eigenvalues --- 0.22185 0.25350 0.27714 0.28460 0.33154 Eigenvalues --- 0.36507 0.37147 0.37180 0.37207 0.37214 Eigenvalues --- 0.37223 0.37228 0.37319 0.37368 0.38300 Eigenvalues --- 0.54292 0.59870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.67546416D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83600 0.15316 0.00911 0.00078 0.00095 Iteration 1 RMS(Cart)= 0.00068960 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02701 0.00000 0.00000 0.00002 0.00002 2.02702 R2 2.02848 -0.00001 0.00000 -0.00002 -0.00002 2.02847 R3 2.48755 0.00012 0.00006 0.00011 0.00016 2.48771 R4 2.03493 0.00000 -0.00003 0.00005 0.00002 2.03495 R5 2.85938 0.00002 0.00002 -0.00001 0.00001 2.85939 R6 2.05559 -0.00004 0.00003 -0.00012 -0.00009 2.05549 R7 2.05341 -0.00003 0.00004 -0.00012 -0.00008 2.05333 R8 2.91705 0.00004 -0.00021 0.00039 0.00018 2.91723 R9 2.05211 -0.00004 0.00001 -0.00009 -0.00008 2.05202 R10 2.04814 0.00002 0.00003 0.00002 0.00004 2.04818 R11 2.85313 0.00000 0.00004 -0.00008 -0.00004 2.85309 R12 2.03506 0.00003 0.00003 0.00002 0.00006 2.03511 R13 2.48690 0.00005 0.00004 0.00001 0.00005 2.48695 R14 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03072 R15 2.02838 -0.00001 0.00000 -0.00002 -0.00001 2.02837 A1 2.02441 -0.00001 -0.00003 -0.00003 -0.00007 2.02434 A2 2.14361 -0.00001 0.00005 -0.00009 -0.00004 2.14356 A3 2.11517 0.00002 -0.00001 0.00012 0.00011 2.11528 A4 2.07480 0.00001 -0.00007 0.00014 0.00008 2.07487 A5 2.21341 -0.00003 0.00001 -0.00014 -0.00013 2.21328 A6 1.99497 0.00002 0.00006 0.00000 0.00006 1.99503 A7 1.89280 0.00004 -0.00005 0.00027 0.00022 1.89301 A8 1.89884 -0.00001 0.00002 0.00001 0.00003 1.89887 A9 2.00978 -0.00001 0.00006 -0.00008 -0.00002 2.00975 A10 1.85753 0.00000 -0.00012 0.00004 -0.00008 1.85745 A11 1.90371 -0.00004 -0.00008 -0.00024 -0.00032 1.90339 A12 1.89532 0.00003 0.00016 0.00001 0.00017 1.89549 A13 1.90256 0.00004 0.00006 0.00003 0.00009 1.90265 A14 1.91352 -0.00009 -0.00006 -0.00030 -0.00036 1.91316 A15 1.93474 0.00007 0.00005 0.00026 0.00031 1.93505 A16 1.88362 0.00002 -0.00009 0.00011 0.00002 1.88365 A17 1.91152 -0.00010 -0.00027 -0.00040 -0.00068 1.91084 A18 1.91709 0.00007 0.00031 0.00029 0.00059 1.91768 A19 2.01637 0.00003 0.00016 -0.00014 0.00002 2.01639 A20 2.17762 -0.00003 -0.00003 -0.00006 -0.00008 2.17754 A21 2.08909 0.00000 -0.00014 0.00018 0.00004 2.08914 A22 2.12609 0.00001 0.00003 0.00005 0.00008 2.12617 A23 2.12674 0.00000 -0.00003 0.00004 0.00001 2.12675 A24 2.03035 -0.00001 0.00000 -0.00009 -0.00009 2.03026 D1 -3.14074 0.00002 0.00017 0.00011 0.00028 -3.14046 D2 -0.00167 0.00003 0.00003 0.00089 0.00092 -0.00075 D3 0.00071 0.00001 0.00004 0.00000 0.00004 0.00075 D4 3.13979 0.00001 -0.00010 0.00077 0.00067 3.14046 D5 2.14202 -0.00002 0.00175 -0.00193 -0.00018 2.14184 D6 -2.12756 -0.00001 0.00160 -0.00174 -0.00014 -2.12770 D7 0.00407 0.00002 0.00186 -0.00177 0.00009 0.00416 D8 -1.00200 -0.00001 0.00162 -0.00119 0.00043 -1.00157 D9 1.01161 0.00000 0.00146 -0.00099 0.00047 1.01208 D10 -3.13994 0.00003 0.00173 -0.00103 0.00070 -3.13924 D11 1.00758 0.00002 -0.00057 0.00121 0.00064 1.00822 D12 -1.05083 0.00003 -0.00046 0.00123 0.00077 -1.05006 D13 3.11290 -0.00004 -0.00084 0.00090 0.00006 3.11296 D14 -1.12451 0.00001 -0.00048 0.00110 0.00062 -1.12389 D15 3.10027 0.00002 -0.00037 0.00112 0.00075 3.10102 D16 0.98082 -0.00005 -0.00075 0.00078 0.00004 0.98085 D17 3.14112 0.00002 -0.00038 0.00117 0.00079 -3.14128 D18 1.08271 0.00003 -0.00028 0.00119 0.00092 1.08363 D19 -1.03675 -0.00003 -0.00065 0.00086 0.00021 -1.03654 D20 -1.12879 -0.00001 -0.00029 0.00158 0.00130 -1.12749 D21 1.99764 -0.00002 -0.00060 0.00093 0.00033 1.99797 D22 0.97121 0.00002 -0.00036 0.00153 0.00117 0.97238 D23 -2.18554 0.00000 -0.00068 0.00088 0.00020 -2.18534 D24 3.03704 0.00002 -0.00045 0.00159 0.00115 3.03819 D25 -0.11971 0.00000 -0.00076 0.00094 0.00018 -0.11954 D26 0.01525 0.00004 0.00065 0.00046 0.00111 0.01636 D27 -3.12830 0.00001 0.00032 -0.00001 0.00031 -3.12799 D28 3.14110 0.00002 0.00032 -0.00022 0.00010 3.14120 D29 -0.00246 -0.00001 0.00000 -0.00069 -0.00069 -0.00315 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002652 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-2.400585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.287027 -0.619406 -1.442375 2 1 0 -7.428906 -1.046025 -1.924261 3 1 0 -9.020913 -0.180293 -2.091078 4 6 0 -8.447925 -0.625006 -0.135816 5 1 0 -9.335255 -0.179338 0.280873 6 6 0 -7.501475 -1.206297 0.891746 7 1 0 -7.221954 -0.418171 1.587348 8 1 0 -8.032694 -1.954973 1.473068 9 6 0 -6.220885 -1.847564 0.315579 10 1 0 -5.684325 -1.104507 -0.266755 11 1 0 -6.488479 -2.661776 -0.347885 12 6 0 -5.330517 -2.358890 1.422492 13 1 0 -4.928242 -1.606437 2.079593 14 6 0 -5.044874 -3.626574 1.630656 15 1 0 -5.427877 -4.405182 0.996726 16 1 0 -4.414687 -3.939554 2.441227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072655 0.000000 3 H 1.073417 1.819837 0.000000 4 C 1.316441 2.100998 2.085458 0.000000 5 H 2.064467 3.041040 2.392689 1.076849 0.000000 6 C 2.531729 2.821498 3.501231 1.513126 2.188735 7 H 3.217778 3.573294 4.101665 2.124871 2.495989 8 H 3.216866 3.568275 4.102341 2.128317 2.504171 9 C 2.977871 2.668082 4.051166 2.580332 3.533198 10 H 2.896802 2.407137 3.913457 2.807944 3.805933 11 H 2.933250 2.445406 3.950911 2.834225 3.829095 12 C 4.469252 4.162644 5.541704 3.892673 4.700177 13 H 4.965876 4.753759 6.014843 4.273103 4.969283 14 C 5.384992 4.998027 6.444924 4.869352 5.666809 15 H 5.334421 4.880596 6.347766 4.969212 5.799811 16 H 6.410987 6.042806 7.476038 5.821888 6.558837 6 7 8 9 10 6 C 0.000000 7 H 1.087721 0.000000 8 H 1.086575 1.741299 0.000000 9 C 1.543731 2.159329 2.152666 0.000000 10 H 2.157434 2.504608 3.043865 1.085884 0.000000 11 H 2.163623 3.052356 2.489988 1.083850 1.754517 12 C 2.514602 2.714977 2.732667 1.509790 2.133591 13 H 2.862276 2.629714 3.182291 2.200185 2.515739 14 C 3.526843 3.877551 3.427266 2.505455 3.220231 15 H 3.813620 4.411780 3.607700 2.763011 3.543530 16 H 4.404526 4.583666 4.238617 3.486710 4.120999 11 12 13 14 15 11 H 0.000000 12 C 2.137019 0.000000 13 H 3.072577 1.076936 0.000000 14 C 2.632386 1.316035 2.072704 0.000000 15 H 2.443833 2.092383 3.042238 1.074611 0.000000 16 H 3.703036 2.091665 2.416185 1.073367 1.824814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537150 0.726416 -0.003934 2 1 0 -1.959628 1.595382 0.244974 3 1 0 -3.595304 0.877379 -0.102648 4 6 0 -1.998301 -0.461443 -0.181836 5 1 0 -2.638248 -1.290791 -0.431343 6 6 0 -0.531215 -0.816516 -0.076326 7 1 0 -0.419398 -1.600933 0.668875 8 1 0 -0.205097 -1.241923 -1.021483 9 6 0 0.403777 0.357857 0.283871 10 1 0 0.083826 0.787996 1.228199 11 1 0 0.330005 1.127783 -0.475406 12 6 0 1.834181 -0.110408 0.402766 13 1 0 2.030044 -0.805886 1.201352 14 6 0 2.812961 0.257056 -0.396551 15 1 0 2.655770 0.948418 -1.204078 16 1 0 3.812513 -0.115198 -0.276384 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476101 1.5419840 1.4521894 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 215.3696870419 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) = -231.690970554 A.U. after 8 cycles Convg = 0.4233D-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 0.000001793 -0.000003747 -0.000009242 2 1 -0.000001897 0.000003447 0.000005064 3 1 -0.000003178 -0.000005159 0.000003736 4 6 0.000006389 0.000036058 0.000010578 5 1 0.000003085 -0.000008971 -0.000011538 6 6 -0.000000287 -0.000032335 0.000005440 7 1 -0.000001495 0.000007173 -0.000006996 8 1 0.000008298 -0.000002413 0.000001503 9 6 0.000002894 -0.000016131 -0.000013405 10 1 -0.000000132 0.000005458 -0.000000086 11 1 -0.000007485 0.000008201 -0.000000758 12 6 -0.000042970 0.000023614 0.000021228 13 1 0.000017087 -0.000003577 -0.000003311 14 6 0.000019682 -0.000015295 -0.000005751 15 1 -0.000002217 0.000003058 0.000000388 16 1 0.000000430 0.000000620 0.000003149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042970 RMS 0.000012564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014724 RMS 0.000005716 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 5 6 7 8 9 DE= -2.17D-07 DEPred=-2.40D-07 R= 9.05D-01 Trust test= 9.05D-01 RLast= 3.68D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00211 0.00325 0.01412 0.01737 Eigenvalues --- 0.02672 0.02713 0.02935 0.03805 0.03982 Eigenvalues --- 0.04233 0.05106 0.05328 0.08909 0.09624 Eigenvalues --- 0.12810 0.14172 0.15006 0.16000 0.16003 Eigenvalues --- 0.16015 0.16216 0.16369 0.20776 0.21975 Eigenvalues --- 0.22290 0.25257 0.27835 0.28719 0.33219 Eigenvalues --- 0.36454 0.37115 0.37151 0.37205 0.37216 Eigenvalues --- 0.37222 0.37255 0.37342 0.37356 0.38368 Eigenvalues --- 0.54495 0.59103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.44113764D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86455 0.11023 0.02463 0.00103 -0.00045 Iteration 1 RMS(Cart)= 0.00023096 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02702 -0.00001 0.00000 -0.00001 -0.00001 2.02701 R2 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R3 2.48771 0.00000 -0.00001 0.00001 0.00000 2.48771 R4 2.03495 -0.00001 -0.00001 -0.00002 -0.00002 2.03493 R5 2.85939 0.00001 0.00001 0.00001 0.00002 2.85941 R6 2.05549 0.00000 0.00002 -0.00002 0.00000 2.05549 R7 2.05333 0.00000 0.00001 -0.00003 -0.00001 2.05332 R8 2.91723 -0.00001 -0.00005 0.00003 -0.00002 2.91721 R9 2.05202 0.00000 0.00001 -0.00001 0.00000 2.05203 R10 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R11 2.85309 0.00000 0.00002 -0.00001 0.00001 2.85310 R12 2.03511 0.00000 0.00000 0.00001 0.00001 2.03512 R13 2.48695 0.00001 0.00000 0.00001 0.00002 2.48696 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 A1 2.02434 0.00000 0.00001 0.00001 0.00003 2.02437 A2 2.14356 0.00000 0.00001 -0.00002 -0.00001 2.14355 A3 2.11528 0.00000 -0.00002 0.00001 -0.00001 2.11527 A4 2.07487 -0.00001 -0.00002 -0.00001 -0.00003 2.07484 A5 2.21328 0.00000 0.00002 -0.00004 -0.00002 2.21326 A6 1.99503 0.00001 0.00000 0.00005 0.00005 1.99508 A7 1.89301 -0.00001 -0.00004 -0.00003 -0.00008 1.89294 A8 1.89887 0.00001 0.00000 0.00009 0.00009 1.89896 A9 2.00975 -0.00001 0.00001 -0.00003 -0.00002 2.00973 A10 1.85745 0.00000 0.00000 0.00004 0.00004 1.85749 A11 1.90339 0.00001 0.00003 -0.00006 -0.00003 1.90336 A12 1.89549 -0.00001 0.00000 0.00000 0.00000 1.89549 A13 1.90265 0.00000 0.00000 -0.00003 -0.00003 1.90262 A14 1.91316 0.00000 0.00004 -0.00010 -0.00006 1.91310 A15 1.93505 -0.00001 -0.00005 0.00002 -0.00002 1.93503 A16 1.88365 0.00000 -0.00001 0.00004 0.00003 1.88367 A17 1.91084 0.00000 0.00005 -0.00012 -0.00006 1.91077 A18 1.91768 0.00001 -0.00003 0.00018 0.00015 1.91783 A19 2.01639 0.00001 0.00003 0.00003 0.00006 2.01645 A20 2.17754 0.00000 0.00000 0.00000 -0.00001 2.17754 A21 2.08914 -0.00001 -0.00003 -0.00002 -0.00004 2.08910 A22 2.12617 0.00000 -0.00001 0.00000 -0.00001 2.12615 A23 2.12675 0.00000 -0.00001 0.00001 0.00000 2.12675 A24 2.03026 0.00000 0.00002 0.00000 0.00002 2.03028 D1 -3.14046 0.00000 -0.00001 0.00010 0.00009 -3.14037 D2 -0.00075 -0.00001 -0.00011 -0.00009 -0.00020 -0.00096 D3 0.00075 0.00000 0.00000 0.00006 0.00006 0.00081 D4 3.14046 -0.00001 -0.00010 -0.00014 -0.00024 3.14022 D5 2.14184 0.00000 0.00024 -0.00046 -0.00022 2.14162 D6 -2.12770 0.00000 0.00021 -0.00038 -0.00016 -2.12787 D7 0.00416 0.00000 0.00022 -0.00033 -0.00011 0.00405 D8 -1.00157 -0.00001 0.00014 -0.00064 -0.00051 -1.00207 D9 1.01208 0.00000 0.00011 -0.00056 -0.00045 1.01163 D10 -3.13924 0.00000 0.00012 -0.00052 -0.00039 -3.13964 D11 1.00822 -0.00001 -0.00015 0.00003 -0.00012 1.00810 D12 -1.05006 0.00000 -0.00016 0.00006 -0.00010 -1.05016 D13 3.11296 -0.00001 -0.00012 -0.00011 -0.00023 3.11273 D14 -1.12389 0.00000 -0.00013 0.00015 0.00002 -1.12387 D15 3.10102 0.00001 -0.00014 0.00018 0.00004 3.10105 D16 0.98085 0.00000 -0.00010 0.00000 -0.00010 0.98076 D17 -3.14128 0.00000 -0.00014 0.00013 -0.00002 -3.14129 D18 1.08363 0.00000 -0.00016 0.00016 0.00000 1.08363 D19 -1.03654 0.00000 -0.00011 -0.00002 -0.00013 -1.03667 D20 -1.12749 -0.00001 -0.00030 -0.00001 -0.00031 -1.12781 D21 1.99797 0.00001 -0.00023 0.00058 0.00035 1.99832 D22 0.97238 -0.00001 -0.00030 -0.00011 -0.00040 0.97198 D23 -2.18534 0.00000 -0.00023 0.00049 0.00026 -2.18508 D24 3.03819 0.00000 -0.00030 -0.00002 -0.00032 3.03787 D25 -0.11954 0.00001 -0.00023 0.00057 0.00034 -0.11919 D26 0.01636 -0.00001 -0.00003 -0.00031 -0.00033 0.01603 D27 -3.12799 0.00000 0.00003 -0.00035 -0.00032 -3.12831 D28 3.14120 0.00000 0.00004 0.00031 0.00036 3.14156 D29 -0.00315 0.00001 0.00010 0.00027 0.00037 -0.00278 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-1.914929D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0859 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0839 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9863 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.8171 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1966 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8814 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.8117 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3069 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.4618 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.7973 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.1504 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4239 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0561 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6034 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0139 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6162 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.8704 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.925 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4829 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8752 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5308 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.764 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8205 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8538 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3254 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.935 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0432 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0431 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9349 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.7185 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.9084 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.2385 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.3855 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.9877 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8654 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.767 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -60.1639 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3596 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.3939 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.6752 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.1987 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9819 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.0872 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.3893 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.6006 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.4752 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.7134 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2108 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.0752 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.849 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9375 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2206 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9774 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.287027 -0.619406 -1.442375 2 1 0 -7.428906 -1.046025 -1.924261 3 1 0 -9.020913 -0.180293 -2.091078 4 6 0 -8.447925 -0.625006 -0.135816 5 1 0 -9.335255 -0.179338 0.280873 6 6 0 -7.501475 -1.206297 0.891746 7 1 0 -7.221954 -0.418171 1.587348 8 1 0 -8.032694 -1.954973 1.473068 9 6 0 -6.220885 -1.847564 0.315579 10 1 0 -5.684325 -1.104507 -0.266755 11 1 0 -6.488479 -2.661776 -0.347885 12 6 0 -5.330517 -2.358890 1.422492 13 1 0 -4.928242 -1.606437 2.079593 14 6 0 -5.044874 -3.626574 1.630656 15 1 0 -5.427877 -4.405182 0.996726 16 1 0 -4.414687 -3.939554 2.441227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072655 0.000000 3 H 1.073417 1.819837 0.000000 4 C 1.316441 2.100998 2.085458 0.000000 5 H 2.064467 3.041040 2.392689 1.076849 0.000000 6 C 2.531729 2.821498 3.501231 1.513126 2.188735 7 H 3.217778 3.573294 4.101665 2.124871 2.495989 8 H 3.216866 3.568275 4.102341 2.128317 2.504171 9 C 2.977871 2.668082 4.051166 2.580332 3.533198 10 H 2.896802 2.407137 3.913457 2.807944 3.805933 11 H 2.933250 2.445406 3.950911 2.834225 3.829095 12 C 4.469252 4.162644 5.541704 3.892673 4.700177 13 H 4.965876 4.753759 6.014843 4.273103 4.969283 14 C 5.384992 4.998027 6.444924 4.869352 5.666809 15 H 5.334421 4.880596 6.347766 4.969212 5.799811 16 H 6.410987 6.042806 7.476038 5.821888 6.558837 6 7 8 9 10 6 C 0.000000 7 H 1.087721 0.000000 8 H 1.086575 1.741299 0.000000 9 C 1.543731 2.159329 2.152666 0.000000 10 H 2.157434 2.504608 3.043865 1.085884 0.000000 11 H 2.163623 3.052356 2.489988 1.083850 1.754517 12 C 2.514602 2.714977 2.732667 1.509790 2.133591 13 H 2.862276 2.629714 3.182291 2.200185 2.515739 14 C 3.526843 3.877551 3.427266 2.505455 3.220231 15 H 3.813620 4.411780 3.607700 2.763011 3.543530 16 H 4.404526 4.583666 4.238617 3.486710 4.120999 11 12 13 14 15 11 H 0.000000 12 C 2.137019 0.000000 13 H 3.072577 1.076936 0.000000 14 C 2.632386 1.316035 2.072704 0.000000 15 H 2.443833 2.092383 3.042238 1.074611 0.000000 16 H 3.703036 2.091665 2.416185 1.073367 1.824814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537150 0.726416 -0.003934 2 1 0 -1.959628 1.595382 0.244974 3 1 0 -3.595304 0.877379 -0.102648 4 6 0 -1.998301 -0.461443 -0.181836 5 1 0 -2.638248 -1.290791 -0.431343 6 6 0 -0.531215 -0.816516 -0.076326 7 1 0 -0.419398 -1.600933 0.668875 8 1 0 -0.205097 -1.241923 -1.021483 9 6 0 0.403777 0.357857 0.283871 10 1 0 0.083826 0.787996 1.228199 11 1 0 0.330005 1.127783 -0.475406 12 6 0 1.834181 -0.110408 0.402766 13 1 0 2.030044 -0.805886 1.201352 14 6 0 2.812961 0.257056 -0.396551 15 1 0 2.655770 0.948418 -1.204078 16 1 0 3.812513 -0.115198 -0.276384 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5476101 1.5419840 1.4521894 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43594 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208893 0.398957 0.397238 0.546106 -0.044304 -0.070857 2 H 0.398957 0.464372 -0.022205 -0.051095 0.002226 -0.002890 3 H 0.397238 -0.022205 0.465275 -0.051175 -0.002687 0.002538 4 C 0.546106 -0.051095 -0.051175 5.243210 0.403689 0.270208 5 H -0.044304 0.002226 -0.002687 0.403689 0.461665 -0.041560 6 C -0.070857 -0.002890 0.002538 0.270208 -0.041560 5.454852 7 H 0.001088 0.000055 -0.000052 -0.048981 -0.000781 0.384063 8 H 0.000889 0.000057 -0.000050 -0.046853 -0.000702 0.381405 9 C -0.004998 0.000925 0.000052 -0.065702 0.002252 0.243094 10 H 0.000796 0.000506 -0.000017 0.000401 -0.000012 -0.049082 11 H 0.000923 0.000387 -0.000016 -0.000167 -0.000008 -0.042655 12 C -0.000019 0.000034 0.000000 0.003910 -0.000037 -0.087229 13 H 0.000000 0.000000 0.000000 -0.000039 0.000000 -0.000211 14 C 0.000000 -0.000001 0.000000 -0.000027 0.000000 0.000863 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000070 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001088 0.000889 -0.004998 0.000796 0.000923 -0.000019 2 H 0.000055 0.000057 0.000925 0.000506 0.000387 0.000034 3 H -0.000052 -0.000050 0.000052 -0.000017 -0.000016 0.000000 4 C -0.048981 -0.046853 -0.065702 0.000401 -0.000167 0.003910 5 H -0.000781 -0.000702 0.002252 -0.000012 -0.000008 -0.000037 6 C 0.384063 0.381405 0.243094 -0.049082 -0.042655 -0.087229 7 H 0.515695 -0.027958 -0.044979 -0.001964 0.003086 -0.000283 8 H -0.027958 0.503680 -0.043917 0.003377 -0.002019 0.000279 9 C -0.044979 -0.043917 5.442560 0.385752 0.391870 0.281990 10 H -0.001964 0.003377 0.385752 0.505918 -0.024289 -0.046788 11 H 0.003086 -0.002019 0.391870 -0.024289 0.493011 -0.048452 12 C -0.000283 0.000279 0.281990 -0.046788 -0.048452 5.262781 13 H 0.001522 0.000202 -0.040228 -0.000628 0.002180 0.398013 14 C 0.000221 0.000937 -0.080892 0.001046 0.001749 0.545344 15 H 0.000004 0.000070 -0.001942 0.000060 0.002216 -0.054688 16 H 0.000000 -0.000011 0.002644 -0.000061 0.000056 -0.051232 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000039 -0.000027 -0.000002 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000211 0.000863 0.000070 -0.000070 7 H 0.001522 0.000221 0.000004 0.000000 8 H 0.000202 0.000937 0.000070 -0.000011 9 C -0.040228 -0.080892 -0.001942 0.002644 10 H -0.000628 0.001046 0.000060 -0.000061 11 H 0.002180 0.001749 0.002216 0.000056 12 C 0.398013 0.545344 -0.054688 -0.051232 13 H 0.459692 -0.041038 0.002308 -0.002104 14 C -0.041038 5.195995 0.399759 0.395944 15 H 0.002308 0.399759 0.468384 -0.021592 16 H -0.002104 0.395944 -0.021592 0.466397 Mulliken atomic charges: 1 1 C -0.434711 2 H 0.208673 3 H 0.211098 4 C -0.203482 5 H 0.220258 6 C -0.442538 7 H 0.219263 8 H 0.230613 9 C -0.468480 10 H 0.224986 11 H 0.222129 12 C -0.203622 13 H 0.220331 14 C -0.419901 15 H 0.205355 16 H 0.210029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014940 4 C 0.016777 6 C 0.007338 9 C -0.021366 12 C 0.016709 14 C -0.004517 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 850.9937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= -0.2911 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4140 YY= -38.1399 ZZ= -40.2058 XY= -0.2808 XZ= 0.0026 YZ= -0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5059 YY= 0.7800 ZZ= -1.2859 XY= -0.2808 XZ= 0.0026 YZ= -0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5989 YYY= -0.0926 ZZZ= 0.7313 XYY= -4.5057 XXY= -2.5087 XXZ= -3.7590 XZZ= 4.2684 YZZ= -0.6310 YYZ= -0.0363 XYZ= -5.0309 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9828 YYYY= -142.4333 ZZZZ= -81.5571 XXXY= -13.2938 XXXZ= -0.6684 YYYX= -0.3548 YYYZ= -1.4749 ZZZX= -1.0846 ZZZY= -1.7991 XXYY= -182.6008 XXZZ= -185.1270 YYZZ= -35.7247 XXYZ= -5.6818 YYXZ= -0.7696 ZZXY= 1.9129 N-N= 2.153696870419D+02 E-N=-9.689067613291D+02 KE= 2.312797419717D+02 1|1|UNPC-CHWS-280|FOpt|RHF|3-21G|C6H10|HL3010|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-8.2870266177,-0.6 194056911,-1.4423745858|H,-7.4289062823,-1.0460254692,-1.9242606643|H, -9.0209128023,-0.1802929553,-2.0910780604|C,-8.4479247117,-0.625005901 5,-0.1358155657|H,-9.3352550219,-0.1793377942,0.280872757|C,-7.5014751 637,-1.2062965996,0.8917463369|H,-7.2219540321,-0.4181709505,1.5873482 622|H,-8.0326944117,-1.9549731349,1.4730677219|C,-6.2208849117,-1.8475 642414,0.3155791529|H,-5.6843247593,-1.1045074099,-0.2667551124|H,-6.4 884791323,-2.6617757549,-0.3478848865|C,-5.3305173003,-2.3588899076,1. 4224924762|H,-4.92824172,-1.6064370685,2.0795929861|C,-5.0448739928,-3 .6265740275,1.6306563549|H,-5.4278773516,-4.405182093,0.9967262154|H,- 4.4146865584,-3.9395535309,2.4412267416||Version=EM64W-G09RevC.01|Stat e=1-A|HF=-231.6909706|RMSD=4.233e-009|RMSF=1.256e-005|Dipole=-0.036670 4,0.0595272,0.0929721|Quadrupole=-0.5260564,-0.1194959,0.6455522,-0.61 49283,0.434754,0.4645526|PG=C01 [X(C6H10)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. 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 Mon Nov 26 13:24:53 2012.