Entering Link 1 = C:\G09W\l1.exe PID= 3584. 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=500MB %chk=\\ic.ac.uk\homes\sl2010\Desktop\Module 3\1_5_Hexadiene\GAUCHE_4_OPT_SL2010. 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 0.2408 0.72001 0.96048 C -0.44985 -0.668 0.92165 C 0.32684 -1.66384 0.09698 C -0.02752 -2.91454 -0.10584 C -0.14823 0.81539 -1.5135 C 0.29899 1.36166 -0.4033 H -0.31817 1.36239 1.63604 H -0.53732 -1.03613 1.94062 H 1.23493 -1.28839 -0.34341 H 0.56606 -3.58176 -0.70117 H -0.0787 1.31751 -2.45954 H 0.74746 2.3402 -0.43308 H -0.60572 -0.1569 -1.52301 H -0.92847 -3.3239 0.31302 H -1.45463 -0.5626 0.52619 H 1.24239 0.61597 1.36433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,6) 1.5083 estimate D2E/DX2 ! ! R3 R(1,7) 1.087 estimate D2E/DX2 ! ! R4 R(1,16) 1.0849 estimate D2E/DX2 ! ! R5 R(2,3) 1.5083 estimate D2E/DX2 ! ! R6 R(2,8) 1.087 estimate D2E/DX2 ! ! R7 R(2,15) 1.0849 estimate D2E/DX2 ! ! R8 R(3,4) 1.3157 estimate D2E/DX2 ! ! R9 R(3,9) 1.0768 estimate D2E/DX2 ! ! R10 R(4,10) 1.0733 estimate D2E/DX2 ! ! R11 R(4,14) 1.0746 estimate D2E/DX2 ! ! R12 R(5,6) 1.3157 estimate D2E/DX2 ! ! R13 R(5,11) 1.0733 estimate D2E/DX2 ! ! R14 R(5,13) 1.0746 estimate D2E/DX2 ! ! R15 R(6,12) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.042 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3903 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.5493 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.2919 estimate D2E/DX2 ! ! A5 A(6,1,16) 109.9831 estimate D2E/DX2 ! ! A6 A(7,1,16) 107.4621 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.042 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.3903 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.5493 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.2919 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.9831 estimate D2E/DX2 ! ! A12 A(8,2,15) 107.4621 estimate D2E/DX2 ! ! A13 A(2,3,4) 124.9758 estimate D2E/DX2 ! ! A14 A(2,3,9) 115.3187 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.7055 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.8381 estimate D2E/DX2 ! ! A17 A(3,4,14) 121.8613 estimate D2E/DX2 ! ! A18 A(10,4,14) 116.3004 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.8381 estimate D2E/DX2 ! ! A20 A(6,5,13) 121.8613 estimate D2E/DX2 ! ! A21 A(11,5,13) 116.3004 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.9758 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.3187 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.7055 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 64.1807 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -175.1404 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -58.164 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -175.1404 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -54.4616 estimate D2E/DX2 ! ! D6 D(7,1,2,15) 62.5148 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -58.164 estimate D2E/DX2 ! ! D8 D(16,1,2,8) 62.5148 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 179.4913 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -1.48 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 178.5612 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -121.6348 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 58.4064 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 120.6174 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -59.3415 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 0.0412 estimate D2E/DX2 ! ! D18 D(8,2,3,4) 59.8452 estimate D2E/DX2 ! ! D19 D(8,2,3,9) -120.1136 estimate D2E/DX2 ! ! D20 D(15,2,3,4) -57.9026 estimate D2E/DX2 ! ! D21 D(15,2,3,9) 122.1385 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -179.8436 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 0.3269 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1136 estimate D2E/DX2 ! ! D25 D(9,3,4,14) -179.716 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.8436 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.1136 estimate D2E/DX2 ! ! D28 D(13,5,6,1) 0.3269 estimate D2E/DX2 ! ! D29 D(13,5,6,12) -179.716 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 0.240802 0.720010 0.960484 2 6 0 -0.449846 -0.667999 0.921650 3 6 0 0.326838 -1.663840 0.096980 4 6 0 -0.027521 -2.914539 -0.105845 5 6 0 -0.148234 0.815395 -1.513501 6 6 0 0.298990 1.361662 -0.403304 7 1 0 -0.318170 1.362393 1.636039 8 1 0 -0.537318 -1.036132 1.940624 9 1 0 1.234935 -1.288387 -0.343412 10 1 0 0.566062 -3.581763 -0.701171 11 1 0 -0.078704 1.317513 -2.459538 12 1 0 0.747461 2.340200 -0.433083 13 1 0 -0.605723 -0.156898 -1.523011 14 1 0 -0.928473 -3.323898 0.313022 15 1 0 -1.454634 -0.562597 0.526189 16 1 0 1.242391 0.615966 1.364331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550828 0.000000 3 C 2.536884 1.508317 0.000000 4 C 3.797236 2.506202 1.315658 0.000000 5 C 2.506202 2.867297 2.994320 3.988543 0.000000 6 C 1.508317 2.536884 3.066713 4.298953 1.315658 7 H 1.086959 2.156427 3.455840 4.627179 3.201202 8 H 2.156427 1.086959 2.130682 2.824242 3.938340 9 H 2.592702 2.196304 1.076824 2.072343 2.776358 10 H 4.623001 3.486494 2.091100 1.073286 4.528255 11 H 3.486494 3.938583 3.948255 4.842805 1.073286 12 H 2.196304 3.509716 4.060817 5.321651 2.072343 13 H 2.766463 2.502377 2.401024 3.153928 1.074588 14 H 4.259061 2.766463 2.092433 1.074588 4.591156 15 H 2.169838 1.084942 2.137897 2.822720 2.786733 16 H 1.084942 2.169838 2.764404 4.029710 3.202426 6 7 8 9 10 6 C 0.000000 7 H 2.130682 0.000000 8 H 3.455840 2.427698 0.000000 9 H 2.811111 3.654722 2.901953 0.000000 10 H 4.959587 5.539774 3.831027 2.415565 0.000000 11 H 2.091100 4.102817 5.011127 3.604768 5.245044 12 H 1.076824 2.524469 4.322587 3.662283 5.930803 13 H 2.092433 3.517176 3.574143 2.461655 3.711900 14 H 4.896353 4.907562 2.834778 3.042128 1.824477 15 H 2.764404 2.495777 1.751094 2.918349 3.834708 16 H 2.137897 1.751094 2.495777 2.557929 4.727012 11 12 13 14 15 11 H 0.000000 12 H 2.415565 0.000000 13 H 1.824477 3.042128 0.000000 14 H 5.472833 5.953775 3.674926 0.000000 15 H 3.787158 3.767713 2.254876 2.819055 0.000000 16 H 4.106024 2.539417 3.514198 4.619570 3.060300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984164 -1.103923 -0.181049 2 6 0 -0.416970 -0.880731 0.445112 3 6 0 -1.248440 0.087598 -0.358639 4 6 0 -2.474361 0.458942 -0.058341 5 6 0 1.405282 1.325808 0.266298 6 6 0 1.812248 0.156750 -0.179391 7 1 0 1.497601 -1.871587 0.392148 8 1 0 -0.927784 -1.838989 0.492977 9 1 0 -0.771027 0.484587 -1.238426 10 1 0 -3.021882 1.151207 -0.669022 11 1 0 2.037526 2.192738 0.240968 12 1 0 2.806145 0.055396 -0.581194 13 1 0 0.422612 1.465039 0.678260 14 1 0 -2.981947 0.088141 0.813210 15 1 0 -0.306724 -0.519408 1.462163 16 1 0 0.873932 -1.473787 -1.195026 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3957815 2.3272113 1.8718160 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 222.7141600545 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) = -231.685227485 A.U. after 12 cycles Convg = 0.2961D-08 -V/T = 2.0016 ********************************************************************** 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 -- -11.17155 -11.16992 -11.16867 -11.16595 -11.15398 Alpha occ. eigenvalues -- -11.15226 -1.10479 -1.04545 -0.97436 -0.87600 Alpha occ. eigenvalues -- -0.76016 -0.74039 -0.66031 -0.62698 -0.61904 Alpha occ. eigenvalues -- -0.58740 -0.54971 -0.53128 -0.50010 -0.47261 Alpha occ. eigenvalues -- -0.46301 -0.36768 -0.35044 Alpha virt. eigenvalues -- 0.18403 0.19654 0.27941 0.29866 0.30652 Alpha virt. eigenvalues -- 0.32384 0.34095 0.35041 0.37322 0.38067 Alpha virt. eigenvalues -- 0.39333 0.40203 0.43169 0.50835 0.51837 Alpha virt. eigenvalues -- 0.58291 0.61715 0.85956 0.91516 0.93009 Alpha virt. eigenvalues -- 0.96641 1.00549 1.01393 1.03563 1.06247 Alpha virt. eigenvalues -- 1.07792 1.09434 1.12409 1.12725 1.16725 Alpha virt. eigenvalues -- 1.18877 1.22112 1.31834 1.33368 1.35650 Alpha virt. eigenvalues -- 1.37515 1.37717 1.40878 1.42097 1.43002 Alpha virt. eigenvalues -- 1.44144 1.49262 1.55622 1.63715 1.70569 Alpha virt. eigenvalues -- 1.74139 1.75426 2.02067 2.07868 2.26482 Alpha virt. eigenvalues -- 2.63796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.431265 0.267061 -0.081787 0.002560 -0.075664 0.263273 2 C 0.267061 5.466365 0.248922 -0.082622 -0.006819 -0.084210 3 C -0.081787 0.248922 5.319046 0.546269 -0.011833 0.002724 4 C 0.002560 -0.082622 0.546269 5.205109 -0.000905 0.000084 5 C -0.075664 -0.006819 -0.011833 -0.000905 5.234146 0.540694 6 C 0.263273 -0.084210 0.002724 0.000084 0.540694 5.278731 7 H 0.390234 -0.039717 0.003752 -0.000039 0.001175 -0.047483 8 H -0.039334 0.391791 -0.047175 -0.001695 0.000045 0.003503 9 H -0.005312 -0.040381 0.401004 -0.039089 0.000424 0.002078 10 H -0.000068 0.002480 -0.050637 0.397736 -0.000012 0.000003 11 H 0.002653 0.000028 0.000044 0.000008 0.397092 -0.050136 12 H -0.039739 0.002462 -0.000070 0.000001 -0.042603 0.404096 13 H -0.002795 -0.004110 -0.001190 0.000928 0.397479 -0.051782 14 H 0.000000 -0.000941 -0.057312 0.401587 -0.000010 -0.000001 15 H -0.041510 0.387532 -0.049794 -0.001391 0.001803 -0.001272 16 H 0.383513 -0.041833 -0.001059 -0.000013 0.001134 -0.048485 7 8 9 10 11 12 1 C 0.390234 -0.039334 -0.005312 -0.000068 0.002653 -0.039739 2 C -0.039717 0.391791 -0.040381 0.002480 0.000028 0.002462 3 C 0.003752 -0.047175 0.401004 -0.050637 0.000044 -0.000070 4 C -0.000039 -0.001695 -0.039089 0.397736 0.000008 0.000001 5 C 0.001175 0.000045 0.000424 -0.000012 0.397092 -0.042603 6 C -0.047483 0.003503 0.002078 0.000003 -0.050136 0.404096 7 H 0.498439 -0.002017 0.000132 0.000000 -0.000056 -0.000771 8 H -0.002017 0.484941 0.001769 -0.000022 0.000000 -0.000028 9 H 0.000132 0.001769 0.440911 -0.002134 0.000037 -0.000036 10 H 0.000000 -0.000022 -0.002134 0.465302 0.000000 0.000000 11 H -0.000056 0.000000 0.000037 0.000000 0.461899 -0.002498 12 H -0.000771 -0.000028 -0.000036 0.000000 -0.002498 0.457500 13 H -0.000016 0.000232 -0.001263 0.000022 -0.020351 0.002087 14 H 0.000001 0.000742 0.002232 -0.021831 0.000000 0.000000 15 H -0.001766 -0.022524 0.001931 -0.000030 -0.000021 -0.000004 16 H -0.026171 -0.001124 0.000943 -0.000001 -0.000051 -0.000548 13 14 15 16 1 C -0.002795 0.000000 -0.041510 0.383513 2 C -0.004110 -0.000941 0.387532 -0.041833 3 C -0.001190 -0.057312 -0.049794 -0.001059 4 C 0.000928 0.401587 -0.001391 -0.000013 5 C 0.397479 -0.000010 0.001803 0.001134 6 C -0.051782 -0.000001 -0.001272 -0.048485 7 H -0.000016 0.000001 -0.001766 -0.026171 8 H 0.000232 0.000742 -0.022524 -0.001124 9 H -0.001263 0.002232 0.001931 0.000943 10 H 0.000022 -0.021831 -0.000030 -0.000001 11 H -0.020351 0.000000 -0.000021 -0.000051 12 H 0.002087 0.000000 -0.000004 -0.000548 13 H 0.449195 0.000017 -0.000380 0.000092 14 H 0.000017 0.473417 0.000826 0.000003 15 H -0.000380 0.000826 0.493859 0.003117 16 H 0.000092 0.000003 0.003117 0.508101 Mulliken atomic charges: 1 1 C -0.454349 2 C -0.466009 3 C -0.220903 4 C -0.428527 5 C -0.436147 6 C -0.211819 7 H 0.224303 8 H 0.230897 9 H 0.236754 10 H 0.209192 11 H 0.211349 12 H 0.220151 13 H 0.231834 14 H 0.201270 15 H 0.229622 16 H 0.222383 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007664 2 C -0.005490 3 C 0.015851 4 C -0.018065 5 C 0.007036 6 C 0.008332 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 698.3556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2912 Y= -0.4029 Z= -0.0053 Tot= 0.4972 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4094 YY= -38.1858 ZZ= -39.6452 XY= -0.8526 XZ= -1.6662 YZ= -0.5141 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3374 YY= 0.5610 ZZ= -0.8984 XY= -0.8526 XZ= -1.6662 YZ= -0.5141 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7891 YYY= -0.1086 ZZZ= -0.4084 XYY= 2.6978 XXY= 3.0947 XXZ= -0.7435 XZZ= -2.2064 YZZ= -0.9412 YYZ= 0.6869 XYZ= 2.5430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -613.1268 YYYY= -234.8326 ZZZZ= -85.5321 XXXY= -10.0294 XXXZ= -16.8996 YYYX= 6.5971 YYYZ= -0.5523 ZZZX= -3.5076 ZZZY= -0.7048 XXYY= -140.0996 XXZZ= -123.9186 YYZZ= -55.7616 XXYZ= -7.1839 YYXZ= 3.3188 ZZXY= -4.3333 N-N= 2.227141600545D+02 E-N=-9.836998319524D+02 KE= 2.313251751813D+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 -0.010649852 -0.007945726 -0.001715662 2 6 0.001714714 0.004823466 0.008162595 3 6 0.007272277 -0.005482258 -0.000850296 4 6 -0.000506669 -0.000513834 -0.000220165 5 6 -0.003831141 0.000959985 -0.003274456 6 6 0.002592988 0.004473145 -0.000715779 7 1 0.001824113 0.001145216 -0.000136741 8 1 -0.000666956 0.000110562 -0.000922325 9 1 -0.000539551 -0.002579394 0.000845193 10 1 0.000236565 0.000026430 0.000296417 11 1 0.000095005 0.000886266 0.000370539 12 1 0.000499522 -0.000456510 -0.000733931 13 1 0.001546121 0.003702111 -0.002918388 14 1 -0.000686233 -0.000496126 -0.000060549 15 1 0.000022142 0.001202304 0.001559213 16 1 0.001076956 0.000144364 0.000314334 ------------------------------------------------------------------- Cartesian Forces: Max 0.010649852 RMS 0.003083283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025751677 RMS 0.005180433 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31520 0.31520 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda=-1.10862764D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.24407520 RMS(Int)= 0.01062919 Iteration 2 RMS(Cart)= 0.01635536 RMS(Int)= 0.00046459 Iteration 3 RMS(Cart)= 0.00012261 RMS(Int)= 0.00045926 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00045926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93064 -0.00067 0.00000 -0.00232 -0.00232 2.92832 R2 2.85031 0.01068 0.00000 0.03273 0.03273 2.88304 R3 2.05406 -0.00035 0.00000 -0.00095 -0.00095 2.05310 R4 2.05024 0.00110 0.00000 0.00301 0.00301 2.05325 R5 2.85031 0.00894 0.00000 0.02740 0.02740 2.87771 R6 2.05406 -0.00085 0.00000 -0.00234 -0.00234 2.05172 R7 2.05024 -0.00047 0.00000 -0.00129 -0.00129 2.04895 R8 2.48623 0.00119 0.00000 0.00186 0.00186 2.48809 R9 2.03490 -0.00170 0.00000 -0.00453 -0.00453 2.03037 R10 2.02822 -0.00005 0.00000 -0.00013 -0.00013 2.02808 R11 2.03068 0.00074 0.00000 0.00196 0.00196 2.03264 R12 2.48623 0.00335 0.00000 0.00523 0.00523 2.49146 R13 2.02822 0.00009 0.00000 0.00025 0.00025 2.02846 R14 2.03068 -0.00398 0.00000 -0.01054 -0.01054 2.02013 R15 2.03490 -0.00019 0.00000 -0.00050 -0.00050 2.03440 A1 1.95550 0.02575 0.00000 0.12171 0.12123 2.07673 A2 1.89177 -0.00415 0.00000 -0.00698 -0.00647 1.88529 A3 1.91200 -0.00879 0.00000 -0.03335 -0.03440 1.87760 A4 1.90750 -0.01039 0.00000 -0.05210 -0.05313 1.85437 A5 1.91957 -0.00607 0.00000 -0.01241 -0.01325 1.90632 A6 1.87557 0.00277 0.00000 -0.02277 -0.02406 1.85151 A7 1.95550 0.00827 0.00000 0.04046 0.04004 1.99554 A8 1.89177 -0.00143 0.00000 -0.01481 -0.01452 1.87725 A9 1.91200 -0.00390 0.00000 -0.00959 -0.01085 1.90115 A10 1.90750 -0.00485 0.00000 -0.03760 -0.03713 1.87038 A11 1.91957 0.00095 0.00000 0.03120 0.03073 1.95030 A12 1.87557 0.00062 0.00000 -0.01269 -0.01262 1.86295 A13 2.18124 -0.00174 0.00000 -0.00752 -0.00756 2.17368 A14 2.01269 0.00277 0.00000 0.01488 0.01484 2.02753 A15 2.08925 -0.00103 0.00000 -0.00736 -0.00740 2.08186 A16 2.12648 -0.00039 0.00000 -0.00228 -0.00229 2.12419 A17 2.12688 0.00052 0.00000 0.00306 0.00306 2.12994 A18 2.02982 -0.00013 0.00000 -0.00078 -0.00078 2.02905 A19 2.12648 -0.00321 0.00000 -0.01875 -0.01875 2.10773 A20 2.12688 0.00459 0.00000 0.02686 0.02686 2.15374 A21 2.02982 -0.00139 0.00000 -0.00811 -0.00811 2.02172 A22 2.18124 0.01614 0.00000 0.06984 0.06962 2.25086 A23 2.01269 -0.00743 0.00000 -0.03117 -0.03140 1.98129 A24 2.08925 -0.00871 0.00000 -0.03865 -0.03887 2.05039 D1 1.12017 0.00467 0.00000 0.16757 0.16710 1.28726 D2 -3.05678 0.00284 0.00000 0.13612 0.13554 -2.92123 D3 -1.01515 0.00061 0.00000 0.10721 0.10684 -0.90832 D4 -3.05678 0.00507 0.00000 0.17419 0.17451 -2.88227 D5 -0.95053 0.00324 0.00000 0.14274 0.14295 -0.80758 D6 1.09109 0.00101 0.00000 0.11382 0.11425 1.20534 D7 -1.01515 0.00116 0.00000 0.12450 0.12466 -0.89050 D8 1.09109 -0.00067 0.00000 0.09305 0.09310 1.18419 D9 3.13271 -0.00289 0.00000 0.06414 0.06440 -3.08608 D10 -0.02583 0.00259 0.00000 0.09314 0.09218 0.06635 D11 3.11648 0.00143 0.00000 0.05233 0.05125 -3.11545 D12 -2.12293 -0.00171 0.00000 0.05899 0.06010 -2.06283 D13 1.01938 -0.00287 0.00000 0.01818 0.01917 1.03856 D14 2.10517 0.00467 0.00000 0.12494 0.12497 2.23014 D15 -1.03570 0.00351 0.00000 0.08414 0.08405 -0.95165 D16 3.14159 -0.00008 0.00000 0.00230 0.00168 -3.13991 D17 0.00072 0.00035 0.00000 0.01763 0.01707 0.01779 D18 1.04450 -0.00032 0.00000 0.02025 0.02021 1.06471 D19 -2.09638 0.00011 0.00000 0.03557 0.03561 -2.06077 D20 -1.01059 0.00125 0.00000 0.03973 0.04029 -0.97031 D21 2.13172 0.00169 0.00000 0.05506 0.05568 2.18740 D22 -3.13886 0.00053 0.00000 0.01506 0.01501 -3.12386 D23 0.00570 0.00045 0.00000 0.01315 0.01310 0.01881 D24 0.00198 0.00008 0.00000 -0.00088 -0.00083 0.00115 D25 -3.13664 0.00000 0.00000 -0.00278 -0.00273 -3.13937 D26 -3.13886 -0.00090 0.00000 -0.02803 -0.02795 3.11638 D27 0.00198 0.00031 0.00000 0.01444 0.01435 0.01634 D28 0.00570 -0.00085 0.00000 -0.02687 -0.02678 -0.02108 D29 -3.13664 0.00036 0.00000 0.01560 0.01552 -3.12112 Item Value Threshold Converged? Maximum Force 0.025752 0.000450 NO RMS Force 0.005180 0.000300 NO Maximum Displacement 0.928725 0.001800 NO RMS Displacement 0.244515 0.001200 NO Predicted change in Energy=-6.827068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235368 0.656365 0.852462 2 6 0 -0.433682 -0.741326 0.862069 3 6 0 0.386577 -1.834321 0.190125 4 6 0 0.009793 -3.091335 0.082924 5 6 0 -0.239378 1.139805 -1.624726 6 6 0 0.282288 1.444652 -0.452899 7 1 0 -0.287869 1.284358 1.568165 8 1 0 -0.567781 -1.033143 1.899206 9 1 0 1.341134 -1.536490 -0.202945 10 1 0 0.632312 -3.828695 -0.386717 11 1 0 -0.144736 1.808973 -2.458681 12 1 0 0.788428 2.390781 -0.365465 13 1 0 -0.777144 0.235099 -1.812058 14 1 0 -0.936795 -3.437298 0.458756 15 1 0 -1.424765 -0.659813 0.429952 16 1 0 1.245105 0.539472 1.236287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549600 0.000000 3 C 2.581680 1.522817 0.000000 4 C 3.832535 2.515210 1.316640 0.000000 5 C 2.568182 3.124189 3.539905 4.569540 0.000000 6 C 1.525637 2.649576 3.343056 4.575646 1.318425 7 H 1.086454 2.150169 3.475634 4.630467 3.196530 8 H 2.143632 1.085722 2.115098 2.805107 4.153028 9 H 2.673053 2.217321 1.074424 2.066817 3.417899 10 H 4.669999 3.496807 2.090612 1.073216 5.194083 11 H 3.526564 4.197010 4.535643 5.522377 1.073417 12 H 2.190302 3.579174 4.280380 5.555260 2.051113 13 H 2.881374 2.867460 3.105718 3.908374 1.069008 14 H 4.276336 2.772012 2.095951 1.075626 5.077121 15 H 2.160296 1.084258 2.172083 2.844413 2.977493 16 H 1.086533 2.144483 2.732475 4.004872 3.278641 6 7 8 9 10 6 C 0.000000 7 H 2.106057 0.000000 8 H 3.520580 2.357699 0.000000 9 H 3.173458 3.707784 2.883808 0.000000 10 H 5.285365 5.550820 3.805362 2.406326 0.000000 11 H 2.082844 4.063398 5.219939 4.299800 6.056413 12 H 1.076560 2.474169 4.323342 3.969301 6.221471 13 H 2.105404 3.572988 3.927563 3.196072 4.531289 14 H 5.113777 4.893458 2.826841 3.039717 1.824860 15 H 2.849952 2.523462 1.741408 2.969733 3.865272 16 H 2.144695 1.736377 2.489806 2.527891 4.700058 11 12 13 14 15 11 H 0.000000 12 H 2.364497 0.000000 13 H 1.815252 3.031602 0.000000 14 H 6.054928 6.133697 4.320716 0.000000 15 H 4.009685 3.851887 2.499378 2.820172 0.000000 16 H 4.146816 2.490283 3.670769 4.602168 3.035896 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833764 -1.092754 -0.143901 2 6 0 -0.533887 -0.738941 0.492972 3 6 0 -1.426880 0.131266 -0.381256 4 6 0 -2.626830 0.550860 -0.038328 5 6 0 1.885452 1.220191 0.229995 6 6 0 1.909631 -0.014603 -0.231464 7 1 0 1.268072 -1.910078 0.425081 8 1 0 -1.064866 -1.669866 0.666841 9 1 0 -1.033424 0.395539 -1.345486 10 1 0 -3.224600 1.150383 -0.697901 11 1 0 2.734352 1.866689 0.113232 12 1 0 2.813755 -0.347876 -0.711537 13 1 0 1.044897 1.642168 0.738110 14 1 0 -3.062862 0.314302 0.916076 15 1 0 -0.363558 -0.290295 1.465248 16 1 0 0.640734 -1.487087 -1.137779 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8421655 1.9371488 1.6531761 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 216.8419564375 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) = -231.685483189 A.U. after 13 cycles Convg = 0.2780D-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 -0.000229952 -0.000818489 -0.000516918 2 6 0.000055154 0.003789439 -0.001762151 3 6 -0.001656407 0.002873722 -0.003330369 4 6 -0.000836977 0.000909049 0.000050873 5 6 0.000935215 -0.000697015 0.004471757 6 6 -0.001208033 -0.004918698 -0.000121949 7 1 -0.000086246 -0.000179733 0.001659457 8 1 -0.000857248 0.002295691 0.000835482 9 1 0.000779826 0.001035907 -0.000473232 10 1 0.000108924 0.000026438 0.000128913 11 1 -0.000118679 0.000263993 0.000027455 12 1 0.001835115 -0.000425526 0.001759750 13 1 -0.000557081 -0.003949520 0.000803313 14 1 0.000139404 0.000033399 -0.000158990 15 1 0.000177426 -0.002845072 -0.002145106 16 1 0.001519558 0.002606416 -0.001228285 ------------------------------------------------------------------- Cartesian Forces: Max 0.004918698 RMS 0.001751223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017492596 RMS 0.003768756 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= -2.56D-04 DEPred=-6.83D-03 R= 3.75D-02 Trust test= 3.75D-02 RLast= 4.81D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00656 0.00695 0.01711 0.01742 Eigenvalues --- 0.03195 0.03204 0.03204 0.03206 0.03434 Eigenvalues --- 0.04004 0.05367 0.05465 0.09572 0.10242 Eigenvalues --- 0.13141 0.13652 0.15910 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16106 0.21919 0.21993 Eigenvalues --- 0.22018 0.26005 0.28936 0.31343 0.34939 Eigenvalues --- 0.35164 0.35301 0.35400 0.35589 0.36379 Eigenvalues --- 0.36415 0.36655 0.36817 0.36818 0.37766 Eigenvalues --- 0.63024 0.63269 RFO step: Lambda=-2.52145497D-03 EMin= 2.86672445D-03 Quartic linear search produced a step of -0.54348. Iteration 1 RMS(Cart)= 0.16849259 RMS(Int)= 0.02751910 Iteration 2 RMS(Cart)= 0.05509851 RMS(Int)= 0.00093458 Iteration 3 RMS(Cart)= 0.00150034 RMS(Int)= 0.00021913 Iteration 4 RMS(Cart)= 0.00000123 RMS(Int)= 0.00021913 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92832 -0.00646 0.00126 -0.01308 -0.01182 2.91650 R2 2.88304 -0.01094 -0.01779 0.00789 -0.00989 2.87314 R3 2.05310 0.00103 0.00052 0.00070 0.00122 2.05432 R4 2.05325 0.00070 -0.00163 0.00323 0.00160 2.05485 R5 2.87771 -0.00262 -0.01489 0.01665 0.00176 2.87947 R6 2.05172 0.00029 0.00127 -0.00138 -0.00011 2.05161 R7 2.04895 0.00048 0.00070 -0.00032 0.00038 2.04933 R8 2.48809 -0.00076 -0.00101 0.00084 -0.00017 2.48792 R9 2.03037 0.00115 0.00246 -0.00190 0.00056 2.03093 R10 2.02808 -0.00001 0.00007 -0.00012 -0.00004 2.02804 R11 2.03264 -0.00019 -0.00107 0.00124 0.00017 2.03281 R12 2.49146 -0.00380 -0.00284 0.00109 -0.00175 2.48971 R13 2.02846 0.00013 -0.00013 0.00036 0.00023 2.02869 R14 2.02013 0.00348 0.00573 -0.00340 0.00234 2.02247 R15 2.03440 0.00063 0.00027 0.00046 0.00074 2.03514 A1 2.07673 -0.01749 -0.06589 0.04696 -0.01870 2.05803 A2 1.88529 0.00360 0.00352 0.00383 0.00710 1.89240 A3 1.87760 0.00812 0.01869 -0.00937 0.00969 1.88729 A4 1.85437 0.00726 0.02888 -0.01833 0.01119 1.86556 A5 1.90632 0.00213 0.00720 -0.01953 -0.01188 1.89443 A6 1.85151 -0.00247 0.01308 -0.00874 0.00499 1.85650 A7 1.99554 -0.00634 -0.02176 0.01329 -0.00834 1.98720 A8 1.87725 -0.00019 0.00789 -0.00481 0.00293 1.88018 A9 1.90115 0.00442 0.00590 -0.00416 0.00224 1.90338 A10 1.87038 0.00512 0.02018 -0.00141 0.01857 1.88894 A11 1.95030 -0.00193 -0.01670 -0.00130 -0.01781 1.93249 A12 1.86295 -0.00071 0.00686 -0.00274 0.00415 1.86710 A13 2.17368 -0.00056 0.00411 -0.00681 -0.00270 2.17099 A14 2.02753 -0.00043 -0.00807 0.00935 0.00129 2.02883 A15 2.08186 0.00099 0.00402 -0.00253 0.00149 2.08335 A16 2.12419 -0.00013 0.00124 -0.00205 -0.00081 2.12338 A17 2.12994 0.00011 -0.00167 0.00257 0.00090 2.13085 A18 2.02905 0.00002 0.00042 -0.00052 -0.00010 2.02895 A19 2.10773 0.00104 0.01019 -0.01048 -0.00031 2.10742 A20 2.15374 -0.00233 -0.01460 0.01251 -0.00210 2.15164 A21 2.02172 0.00129 0.00441 -0.00200 0.00239 2.02411 A22 2.25086 -0.01022 -0.03784 0.02942 -0.00840 2.24246 A23 1.98129 0.00295 0.01707 -0.01845 -0.00138 1.97991 A24 2.05039 0.00729 0.02112 -0.01077 0.01037 2.06075 D1 1.28726 -0.00380 -0.09082 -0.20436 -0.29495 0.99232 D2 -2.92123 -0.00137 -0.07366 -0.20134 -0.27472 3.08723 D3 -0.90832 -0.00004 -0.05806 -0.20924 -0.26711 -1.17543 D4 -2.88227 -0.00347 -0.09484 -0.19231 -0.28736 3.11355 D5 -0.80758 -0.00104 -0.07769 -0.18928 -0.26713 -1.07471 D6 1.20534 0.00028 -0.06209 -0.19718 -0.25953 0.94581 D7 -0.89050 -0.00052 -0.06775 -0.20524 -0.27302 -1.16351 D8 1.18419 0.00191 -0.05060 -0.20221 -0.25279 0.93140 D9 -3.08608 0.00323 -0.03500 -0.21011 -0.24518 2.95193 D10 0.06635 -0.00082 -0.05010 -0.02970 -0.07935 -0.01300 D11 -3.11545 -0.00004 -0.02786 -0.02404 -0.05145 3.11628 D12 -2.06283 0.00038 -0.03266 -0.05189 -0.08512 -2.14795 D13 1.03856 0.00116 -0.01042 -0.04623 -0.05722 0.98134 D14 2.23014 -0.00148 -0.06792 -0.02311 -0.09090 2.13924 D15 -0.95165 -0.00070 -0.04568 -0.01744 -0.06300 -1.01466 D16 -3.13991 0.00023 -0.00091 -0.00305 -0.00369 3.13958 D17 0.01779 -0.00001 -0.00928 -0.00404 -0.01309 0.00470 D18 1.06471 0.00077 -0.01098 -0.00410 -0.01509 1.04961 D19 -2.06077 0.00054 -0.01935 -0.00509 -0.02449 -2.08526 D20 -0.97031 -0.00039 -0.02189 0.00077 -0.02132 -0.99162 D21 2.18740 -0.00062 -0.03026 -0.00022 -0.03071 2.15669 D22 -3.12386 0.00002 -0.00815 0.00495 -0.00318 -3.12704 D23 0.01881 -0.00004 -0.00712 0.00316 -0.00393 0.01487 D24 0.00115 0.00025 0.00045 0.00607 0.00649 0.00764 D25 -3.13937 0.00019 0.00148 0.00428 0.00573 -3.13363 D26 3.11638 0.00015 0.01519 -0.00342 0.01177 3.12815 D27 0.01634 -0.00055 -0.00780 -0.00918 -0.01698 -0.00065 D28 -0.02108 -0.00058 0.01456 -0.01310 0.00146 -0.01962 D29 -3.12112 -0.00128 -0.00843 -0.01886 -0.02729 3.13477 Item Value Threshold Converged? Maximum Force 0.017493 0.000450 NO RMS Force 0.003769 0.000300 NO Maximum Displacement 0.546864 0.001800 NO RMS Displacement 0.220008 0.001200 NO Predicted change in Energy=-2.705401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180453 0.702394 0.925813 2 6 0 -0.422816 -0.717408 0.972063 3 6 0 0.294956 -1.721439 0.078453 4 6 0 -0.044131 -2.988179 -0.038585 5 6 0 -0.081841 0.931792 -1.607768 6 6 0 0.276144 1.391459 -0.426093 7 1 0 -0.412155 1.348638 1.568437 8 1 0 -0.360566 -1.069783 1.997064 9 1 0 1.134394 -1.346918 -0.478415 10 1 0 0.501310 -3.661109 -0.672147 11 1 0 0.031126 1.535043 -2.488569 12 1 0 0.684350 2.386567 -0.371800 13 1 0 -0.490490 -0.045817 -1.758459 14 1 0 -0.880432 -3.407312 0.492542 15 1 0 -1.476013 -0.663015 0.719340 16 1 0 1.174566 0.662171 1.364579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543344 0.000000 3 C 2.570232 1.523750 0.000000 4 C 3.821103 2.514202 1.316552 0.000000 5 C 2.557431 3.080852 3.166220 4.222550 0.000000 6 C 1.520401 2.625016 3.153578 4.408398 1.317498 7 H 1.087098 2.150424 3.485029 4.639606 3.220426 8 H 2.140302 1.085666 2.129655 2.815002 4.132650 9 H 2.661116 2.219251 1.074721 2.067877 2.819074 10 H 4.657959 3.496114 2.090049 1.073193 4.723366 11 H 3.517613 4.153982 4.154982 5.144669 1.073538 12 H 2.184983 3.558995 4.150912 5.434116 2.056948 13 H 2.866235 2.812715 2.607467 3.437252 1.070243 14 H 4.266484 2.770368 2.096468 1.075717 4.886397 15 H 2.156583 1.084458 2.160400 2.833924 3.146832 16 H 1.087380 2.146844 2.847705 4.096236 3.238225 6 7 8 9 10 6 C 0.000000 7 H 2.110389 0.000000 8 H 3.512094 2.456653 0.000000 9 H 2.870199 3.721215 2.905117 0.000000 10 H 5.063565 5.563471 3.818702 2.407033 0.000000 11 H 2.081935 4.085406 5.201869 3.682881 5.524532 12 H 1.076949 2.458483 4.318532 3.762023 6.057896 13 H 2.104445 3.608169 3.894784 2.443691 3.903086 14 H 5.020933 4.898561 2.828054 3.040972 1.824864 15 H 2.933076 2.428890 1.744208 2.952383 3.851572 16 H 2.132025 1.740828 2.399236 2.726660 4.826207 11 12 13 14 15 11 H 0.000000 12 H 2.373290 0.000000 13 H 1.817763 3.036374 0.000000 14 H 5.843358 6.063388 4.064322 0.000000 15 H 4.170564 3.893290 2.737093 2.817325 0.000000 16 H 4.112919 2.495770 3.609298 4.641569 3.032824 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916948 -1.117889 -0.165785 2 6 0 -0.514011 -0.918838 0.377027 3 6 0 -1.292017 0.186191 -0.326841 4 6 0 -2.528559 0.528748 -0.032002 5 6 0 1.611802 1.307590 0.252166 6 6 0 1.855056 0.078549 -0.155374 7 1 0 1.398312 -1.901693 0.413630 8 1 0 -1.051796 -1.852146 0.241405 9 1 0 -0.776642 0.701035 -1.116999 10 1 0 -3.040173 1.306495 -0.565952 11 1 0 2.376816 2.059802 0.214568 12 1 0 2.840719 -0.146652 -0.526281 13 1 0 0.661653 1.623854 0.629810 14 1 0 -3.082605 0.047899 0.754754 15 1 0 -0.465222 -0.733726 1.444455 16 1 0 0.843621 -1.490966 -1.184525 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3538791 2.1851334 1.7497196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5100819719 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) = -231.685498136 A.U. after 13 cycles Convg = 0.4612D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001627728 0.000184947 -0.000890710 2 6 -0.000187924 0.001355774 -0.004010458 3 6 0.000649193 0.000246915 0.001265710 4 6 -0.000858601 0.000385265 0.000218645 5 6 -0.000688459 0.000694804 0.001446352 6 6 -0.000855795 -0.002135316 0.000481478 7 1 0.000506358 -0.000774885 0.001585467 8 1 -0.000900884 0.001012962 0.000392551 9 1 0.000514188 -0.000160097 0.001323071 10 1 0.000033084 -0.000085945 -0.000058566 11 1 -0.000001947 0.000223827 -0.000113621 12 1 0.000539272 0.000027064 0.000803905 13 1 -0.001353731 -0.001128668 0.000976849 14 1 0.000157603 0.000073978 -0.000176696 15 1 -0.000112915 -0.001517562 -0.002285669 16 1 0.000932829 0.001596934 -0.000958308 ------------------------------------------------------------------- Cartesian Forces: Max 0.004010458 RMS 0.001093934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006218996 RMS 0.001483700 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= -1.49D-05 DEPred=-2.71D-04 R= 5.52D-02 Trust test= 5.52D-02 RLast= 8.31D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00653 0.00859 0.01712 0.01779 Eigenvalues --- 0.03202 0.03204 0.03204 0.03276 0.03636 Eigenvalues --- 0.04191 0.05352 0.05461 0.09516 0.10015 Eigenvalues --- 0.13050 0.13537 0.15841 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16122 0.21833 0.22011 Eigenvalues --- 0.22242 0.26153 0.28364 0.31234 0.34585 Eigenvalues --- 0.35159 0.35214 0.35378 0.35446 0.36377 Eigenvalues --- 0.36405 0.36656 0.36817 0.36818 0.37262 Eigenvalues --- 0.63021 0.63198 RFO step: Lambda=-1.52428261D-03 EMin= 4.48430253D-03 Quartic linear search produced a step of -0.44336. Iteration 1 RMS(Cart)= 0.12915048 RMS(Int)= 0.00717164 Iteration 2 RMS(Cart)= 0.00945751 RMS(Int)= 0.00003452 Iteration 3 RMS(Cart)= 0.00004000 RMS(Int)= 0.00002721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91650 -0.00103 0.00524 -0.01049 -0.00525 2.91125 R2 2.87314 -0.00440 0.00439 -0.01709 -0.01271 2.86044 R3 2.05432 0.00020 -0.00054 0.00132 0.00078 2.05510 R4 2.05485 0.00041 -0.00071 0.00111 0.00040 2.05525 R5 2.87947 -0.00158 -0.00078 -0.00426 -0.00504 2.87443 R6 2.05161 -0.00001 0.00005 0.00030 0.00035 2.05196 R7 2.04933 0.00057 -0.00017 0.00092 0.00075 2.05008 R8 2.48792 -0.00019 0.00007 -0.00055 -0.00048 2.48745 R9 2.03093 -0.00034 -0.00025 0.00102 0.00078 2.03170 R10 2.02804 0.00011 0.00002 0.00005 0.00007 2.02811 R11 2.03281 -0.00024 -0.00008 -0.00035 -0.00042 2.03239 R12 2.48971 -0.00144 0.00078 -0.00298 -0.00220 2.48751 R13 2.02869 0.00022 -0.00010 0.00029 0.00019 2.02888 R14 2.02247 0.00141 -0.00104 0.00469 0.00365 2.02612 R15 2.03514 0.00027 -0.00033 0.00088 0.00055 2.03569 A1 2.05803 -0.00622 0.00829 -0.03888 -0.03054 2.02749 A2 1.89240 0.00162 -0.00315 0.00895 0.00578 1.89818 A3 1.88729 0.00259 -0.00430 0.01934 0.01509 1.90238 A4 1.86556 0.00157 -0.00496 0.01612 0.01112 1.87668 A5 1.89443 0.00190 0.00527 -0.00254 0.00280 1.89723 A6 1.85650 -0.00114 -0.00221 0.00005 -0.00224 1.85426 A7 1.98720 0.00028 0.00370 -0.01192 -0.00818 1.97901 A8 1.88018 -0.00024 -0.00130 0.00055 -0.00074 1.87943 A9 1.90338 0.00071 -0.00099 0.00856 0.00762 1.91100 A10 1.88894 -0.00050 -0.00823 0.01554 0.00729 1.89623 A11 1.93249 -0.00046 0.00790 -0.01417 -0.00623 1.92626 A12 1.86710 0.00020 -0.00184 0.00276 0.00089 1.86798 A13 2.17099 -0.00068 0.00120 -0.00191 -0.00071 2.17028 A14 2.02883 0.00002 -0.00057 -0.00104 -0.00161 2.02721 A15 2.08335 0.00065 -0.00066 0.00294 0.00228 2.08563 A16 2.12338 0.00001 0.00036 -0.00037 -0.00001 2.12337 A17 2.13085 0.00003 -0.00040 0.00042 0.00002 2.13086 A18 2.02895 -0.00004 0.00004 -0.00005 0.00000 2.02895 A19 2.10742 0.00058 0.00014 0.00303 0.00317 2.11059 A20 2.15164 -0.00136 0.00093 -0.00730 -0.00636 2.14528 A21 2.02411 0.00079 -0.00106 0.00425 0.00320 2.02731 A22 2.24246 -0.00366 0.00373 -0.02165 -0.01790 2.22456 A23 1.97991 0.00098 0.00061 0.00412 0.00476 1.98468 A24 2.06075 0.00268 -0.00460 0.01753 0.01296 2.07372 D1 0.99232 0.00228 0.13077 0.03128 0.16201 1.15432 D2 3.08723 0.00165 0.12180 0.04378 0.16555 -3.03040 D3 -1.17543 0.00213 0.11843 0.05179 0.17019 -1.00523 D4 3.11355 0.00127 0.12741 0.03242 0.15982 -3.00981 D5 -1.07471 0.00065 0.11844 0.04492 0.16336 -0.91135 D6 0.94581 0.00112 0.11506 0.05293 0.16800 1.11382 D7 -1.16351 0.00212 0.12105 0.04716 0.16823 -0.99529 D8 0.93140 0.00150 0.11208 0.05966 0.17177 1.10317 D9 2.95193 0.00197 0.10871 0.06767 0.17641 3.12834 D10 -0.01300 0.00100 0.03518 0.04120 0.07634 0.06334 D11 3.11628 0.00030 0.02281 0.04200 0.06483 -3.10207 D12 -2.14795 0.00188 0.03774 0.04312 0.08085 -2.06710 D13 0.98134 0.00118 0.02537 0.04392 0.06934 1.05068 D14 2.13924 0.00148 0.04030 0.03613 0.07639 2.21563 D15 -1.01466 0.00078 0.02793 0.03694 0.06488 -0.94978 D16 3.13958 0.00004 0.00164 0.03646 0.03811 -3.10550 D17 0.00470 0.00032 0.00580 0.03746 0.04327 0.04798 D18 1.04961 0.00052 0.00669 0.03246 0.03917 1.08879 D19 -2.08526 0.00080 0.01086 0.03347 0.04434 -2.04092 D20 -0.99162 0.00083 0.00945 0.02790 0.03732 -0.95430 D21 2.15669 0.00111 0.01362 0.02890 0.04249 2.19918 D22 -3.12704 0.00014 0.00141 0.00308 0.00450 -3.12254 D23 0.01487 0.00019 0.00174 0.00249 0.00424 0.01911 D24 0.00764 -0.00015 -0.00288 0.00203 -0.00085 0.00679 D25 -3.13363 -0.00009 -0.00254 0.00144 -0.00111 -3.13474 D26 3.12815 -0.00043 -0.00522 -0.00346 -0.00872 3.11943 D27 -0.00065 0.00031 0.00753 -0.00420 0.00337 0.00272 D28 -0.01962 0.00045 -0.00065 -0.00646 -0.00715 -0.02677 D29 3.13477 0.00119 0.01210 -0.00720 0.00494 3.13971 Item Value Threshold Converged? Maximum Force 0.006219 0.000450 NO RMS Force 0.001484 0.000300 NO Maximum Displacement 0.401633 0.001800 NO RMS Displacement 0.129281 0.001200 NO Predicted change in Energy=-2.238507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219757 0.689673 0.909959 2 6 0 -0.430937 -0.706725 0.914078 3 6 0 0.366094 -1.746577 0.141328 4 6 0 -0.010434 -2.996618 -0.026799 5 6 0 -0.198814 0.970704 -1.578686 6 6 0 0.290036 1.389387 -0.430444 7 1 0 -0.333656 1.335360 1.587827 8 1 0 -0.512576 -1.029527 1.947618 9 1 0 1.299770 -1.414304 -0.275507 10 1 0 0.594958 -3.699570 -0.566416 11 1 0 -0.105514 1.565260 -2.467784 12 1 0 0.786254 2.344874 -0.394877 13 1 0 -0.703025 0.030969 -1.689280 14 1 0 -0.938466 -3.371635 0.366654 15 1 0 -1.440206 -0.636953 0.522389 16 1 0 1.225616 0.612768 1.316395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540567 0.000000 3 C 2.558812 1.521083 0.000000 4 C 3.810413 2.511112 1.316299 0.000000 5 C 2.539199 3.013556 3.265146 4.264210 0.000000 6 C 1.513678 2.592533 3.188570 4.414777 1.316332 7 H 1.087512 2.152560 3.475679 4.634385 3.190291 8 H 2.137451 1.085850 2.132816 2.831946 4.066225 9 H 2.645464 2.216106 1.075131 2.069350 3.103593 10 H 4.646064 3.493056 2.089847 1.073232 4.844194 11 H 3.504512 4.087152 4.242422 5.174765 1.073638 12 H 2.182477 3.536548 4.147773 5.413108 2.064002 13 H 2.835747 2.719503 2.766552 3.522756 1.072176 14 H 4.258038 2.767491 2.096059 1.075493 4.815323 15 H 2.160006 1.084856 2.153879 2.813161 2.922350 16 H 1.087592 2.155710 2.772376 4.044707 3.246322 6 7 8 9 10 6 C 0.000000 7 H 2.113132 0.000000 8 H 3.485758 2.398782 0.000000 9 H 2.984000 3.701452 2.893948 0.000000 10 H 5.099897 5.554602 3.830943 2.409113 0.000000 11 H 2.082822 4.068523 5.137548 3.957109 5.641303 12 H 1.077243 2.490869 4.308227 3.795968 6.049903 13 H 2.101461 3.546448 3.793145 2.845832 4.106398 14 H 4.981156 4.900293 2.857674 3.041910 1.824705 15 H 2.829786 2.499926 1.745247 2.957767 3.834972 16 H 2.128354 1.739869 2.473234 2.578501 4.747521 11 12 13 14 15 11 H 0.000000 12 H 2.387466 0.000000 13 H 1.821302 3.040985 0.000000 14 H 5.753328 6.019391 3.982463 0.000000 15 H 3.946174 3.832727 2.425085 2.784687 0.000000 16 H 4.123004 2.474203 3.618318 4.632572 3.049402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.902880 -1.108806 -0.151973 2 6 0 -0.485803 -0.834226 0.455901 3 6 0 -1.332920 0.115011 -0.377786 4 6 0 -2.536866 0.526740 -0.040684 5 6 0 1.649045 1.283471 0.257642 6 6 0 1.850923 0.069770 -0.210231 7 1 0 1.388825 -1.891753 0.425550 8 1 0 -1.005068 -1.784594 0.534858 9 1 0 -0.899631 0.447715 -1.303786 10 1 0 -3.104286 1.184489 -0.670943 11 1 0 2.407122 2.039383 0.176312 12 1 0 2.795143 -0.156416 -0.676857 13 1 0 0.734590 1.580311 0.732217 14 1 0 -3.007375 0.225176 0.878210 15 1 0 -0.370235 -0.450643 1.464079 16 1 0 0.777361 -1.505430 -1.156856 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4883800 2.1386709 1.7630402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6601800955 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) = -231.687536667 A.U. after 13 cycles Convg = 0.2786D-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 -0.000234497 -0.000348052 -0.000447112 2 6 0.000372191 0.001056071 -0.000139511 3 6 -0.000063755 0.000357326 0.000443218 4 6 -0.000230900 0.000085923 -0.000452634 5 6 -0.000373411 -0.000174001 0.000182345 6 6 0.000021574 0.000625446 0.000416287 7 1 0.000140655 -0.000392524 0.000643631 8 1 -0.000511222 -0.000210177 -0.000065400 9 1 0.000179523 0.000280571 0.000263944 10 1 -0.000062251 -0.000073949 -0.000108352 11 1 -0.000009480 -0.000207429 -0.000090637 12 1 0.000251889 -0.000165630 -0.000556668 13 1 0.000149456 -0.000471653 0.000494945 14 1 0.000111432 0.000067420 0.000013222 15 1 0.000112220 -0.000357171 -0.000409400 16 1 0.000146576 -0.000072172 -0.000187879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001056071 RMS 0.000336630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003627992 RMS 0.000807915 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 1 2 3 4 DE= -2.04D-03 DEPred=-2.24D-03 R= 9.11D-01 SS= 1.41D+00 RLast= 5.44D-01 DXNew= 1.2613D-01 1.6322D+00 Trust test= 9.11D-01 RLast= 5.44D-01 DXMaxT set to 1.26D-01 ITU= 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00457 0.00617 0.00907 0.01718 0.01827 Eigenvalues --- 0.03204 0.03204 0.03211 0.03293 0.03775 Eigenvalues --- 0.04357 0.05351 0.05446 0.09388 0.09801 Eigenvalues --- 0.13081 0.13759 0.15816 0.15978 0.16000 Eigenvalues --- 0.16000 0.16000 0.16171 0.20920 0.21827 Eigenvalues --- 0.22305 0.22556 0.26649 0.31115 0.32821 Eigenvalues --- 0.35150 0.35176 0.35342 0.35411 0.36377 Eigenvalues --- 0.36411 0.36655 0.36789 0.36818 0.36833 Eigenvalues --- 0.63014 0.63195 RFO step: Lambda=-3.55996228D-04 EMin= 4.57173701D-03 Quartic linear search produced a step of 0.21073. Iteration 1 RMS(Cart)= 0.06017805 RMS(Int)= 0.00134057 Iteration 2 RMS(Cart)= 0.00185458 RMS(Int)= 0.00003692 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00003690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91125 -0.00106 -0.00111 -0.00417 -0.00528 2.90597 R2 2.86044 -0.00058 -0.00268 0.00030 -0.00238 2.85806 R3 2.05510 0.00010 0.00016 0.00023 0.00039 2.05549 R4 2.05525 0.00007 0.00008 0.00004 0.00013 2.05538 R5 2.87443 -0.00061 -0.00106 -0.00178 -0.00284 2.87159 R6 2.05196 0.00004 0.00007 0.00015 0.00022 2.05218 R7 2.05008 0.00002 0.00016 -0.00019 -0.00003 2.05005 R8 2.48745 0.00005 -0.00010 0.00016 0.00006 2.48751 R9 2.03170 0.00014 0.00016 0.00062 0.00078 2.03249 R10 2.02811 0.00007 0.00002 0.00021 0.00023 2.02834 R11 2.03239 -0.00011 -0.00009 -0.00033 -0.00042 2.03197 R12 2.48751 -0.00015 -0.00046 0.00012 -0.00035 2.48716 R13 2.02888 -0.00004 0.00004 -0.00025 -0.00021 2.02867 R14 2.02612 0.00029 0.00077 0.00034 0.00111 2.02723 R15 2.03569 -0.00005 0.00012 -0.00034 -0.00022 2.03547 A1 2.02749 -0.00363 -0.00644 -0.01759 -0.02403 2.00346 A2 1.89818 0.00068 0.00122 0.00281 0.00411 1.90229 A3 1.90238 0.00101 0.00318 -0.00045 0.00265 1.90503 A4 1.87668 0.00158 0.00234 0.01304 0.01539 1.89207 A5 1.89723 0.00106 0.00059 0.00250 0.00301 1.90024 A6 1.85426 -0.00048 -0.00047 0.00132 0.00078 1.85504 A7 1.97901 -0.00165 -0.00172 -0.01036 -0.01213 1.96688 A8 1.87943 0.00104 -0.00016 0.01437 0.01424 1.89367 A9 1.91100 0.00041 0.00161 -0.00311 -0.00163 1.90938 A10 1.89623 0.00040 0.00154 0.00590 0.00749 1.90372 A11 1.92626 0.00021 -0.00131 -0.00499 -0.00638 1.91987 A12 1.86798 -0.00031 0.00019 -0.00069 -0.00050 1.86748 A13 2.17028 0.00027 -0.00015 0.00222 0.00205 2.17233 A14 2.02721 -0.00046 -0.00034 -0.00348 -0.00385 2.02337 A15 2.08563 0.00020 0.00048 0.00141 0.00186 2.08749 A16 2.12337 0.00013 0.00000 0.00116 0.00115 2.12453 A17 2.13086 -0.00011 0.00000 -0.00099 -0.00099 2.12987 A18 2.02895 -0.00002 0.00000 -0.00016 -0.00017 2.02878 A19 2.11059 0.00067 0.00067 0.00497 0.00560 2.11619 A20 2.14528 -0.00093 -0.00134 -0.00634 -0.00772 2.13756 A21 2.02731 0.00027 0.00067 0.00131 0.00195 2.02926 A22 2.22456 -0.00313 -0.00377 -0.01595 -0.01976 2.20480 A23 1.98468 0.00206 0.00100 0.01352 0.01449 1.99916 A24 2.07372 0.00107 0.00273 0.00279 0.00548 2.07920 D1 1.15432 -0.00028 0.03414 -0.00632 0.02785 1.18217 D2 -3.03040 -0.00009 0.03489 0.00451 0.03938 -2.99102 D3 -1.00523 0.00032 0.03586 0.00995 0.04581 -0.95943 D4 -3.00981 -0.00020 0.03368 0.00074 0.03444 -2.97537 D5 -0.91135 -0.00002 0.03443 0.01157 0.04598 -0.86537 D6 1.11382 0.00040 0.03540 0.01700 0.05240 1.16622 D7 -0.99529 0.00014 0.03545 0.00359 0.03906 -0.95622 D8 1.10317 0.00032 0.03620 0.01442 0.05060 1.15377 D9 3.12834 0.00074 0.03718 0.01986 0.05702 -3.09782 D10 0.06334 -0.00006 0.01609 -0.01340 0.00261 0.06595 D11 -3.10207 0.00015 0.01366 0.00502 0.01864 -3.08343 D12 -2.06710 0.00030 0.01704 -0.01523 0.00186 -2.06524 D13 1.05068 0.00050 0.01461 0.00319 0.01788 1.06856 D14 2.21563 -0.00049 0.01610 -0.02478 -0.00870 2.20693 D15 -0.94978 -0.00028 0.01367 -0.00636 0.00733 -0.94246 D16 -3.10550 0.00068 0.00803 0.05826 0.06625 -3.03925 D17 0.04798 0.00051 0.00912 0.04332 0.05241 0.10039 D18 1.08879 0.00015 0.00825 0.04266 0.05090 1.13968 D19 -2.04092 -0.00003 0.00934 0.02771 0.03706 -2.00386 D20 -0.95430 0.00018 0.00786 0.04285 0.05075 -0.90355 D21 2.19918 0.00000 0.00895 0.02791 0.03692 2.23609 D22 -3.12254 -0.00018 0.00095 -0.01118 -0.01025 -3.13278 D23 0.01911 -0.00013 0.00089 -0.00941 -0.00853 0.01058 D24 0.00679 0.00000 -0.00018 0.00420 0.00403 0.01083 D25 -3.13474 0.00005 -0.00023 0.00597 0.00575 -3.12899 D26 3.11943 0.00020 -0.00184 0.01362 0.01176 3.13119 D27 0.00272 -0.00002 0.00071 -0.00574 -0.00501 -0.00229 D28 -0.02677 -0.00009 -0.00151 -0.00249 -0.00402 -0.03079 D29 3.13971 -0.00031 0.00104 -0.02186 -0.02079 3.11892 Item Value Threshold Converged? Maximum Force 0.003628 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.223528 0.001800 NO RMS Displacement 0.060579 0.001200 NO Predicted change in Energy=-2.309777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232255 0.697938 0.922068 2 6 0 -0.429123 -0.690341 0.920043 3 6 0 0.388045 -1.727941 0.168551 4 6 0 -0.010986 -2.959104 -0.071746 5 6 0 -0.228345 0.921495 -1.550957 6 6 0 0.288150 1.375705 -0.428828 7 1 0 -0.306976 1.345946 1.609419 8 1 0 -0.553834 -1.014104 1.949095 9 1 0 1.352854 -1.404563 -0.179828 10 1 0 0.606613 -3.659443 -0.601068 11 1 0 -0.148171 1.477172 -2.465973 12 1 0 0.802003 2.322349 -0.433538 13 1 0 -0.733007 -0.023188 -1.611849 14 1 0 -0.972012 -3.319890 0.248368 15 1 0 -1.421634 -0.616006 0.488449 16 1 0 1.243022 0.611060 1.314249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537773 0.000000 3 C 2.544985 1.519578 0.000000 4 C 3.797472 2.511129 1.316332 0.000000 5 C 2.525467 2.957054 3.218098 4.158649 0.000000 6 C 1.512420 2.569530 3.162192 4.359766 1.316149 7 H 1.087720 2.153282 3.465247 4.631132 3.189721 8 H 2.145649 1.085966 2.137063 2.856835 4.012836 9 H 2.624963 2.212526 1.075545 2.070831 3.129015 10 H 4.631076 3.493150 2.090643 1.073352 4.752309 11 H 3.497250 4.030155 4.183419 5.042984 1.073526 12 H 2.191116 3.524791 4.115667 5.355892 2.067035 13 H 2.805796 2.635890 2.707907 3.393056 1.072762 14 H 4.248185 2.767743 2.095335 1.075272 4.666900 15 H 2.156345 1.084840 2.147946 2.791747 2.819047 16 H 1.087659 2.155252 2.741265 4.029837 3.235846 6 7 8 9 10 6 C 0.000000 7 H 2.123562 0.000000 8 H 3.474859 2.397114 0.000000 9 H 2.987555 3.677192 2.884481 0.000000 10 H 5.048149 5.547506 3.853282 2.412220 0.000000 11 H 2.085817 4.080596 5.085650 3.972900 5.516556 12 H 1.077126 2.521284 4.318235 3.775934 5.987326 13 H 2.097428 3.525989 3.700586 2.882655 4.004824 14 H 4.908688 4.905584 2.895512 3.042504 1.824525 15 H 2.780589 2.519581 1.745005 2.960777 3.816195 16 H 2.129503 1.740597 2.504572 2.511387 4.723415 11 12 13 14 15 11 H 0.000000 12 H 2.397487 0.000000 13 H 1.822812 3.040759 0.000000 14 H 5.572985 5.953737 3.792858 0.000000 15 H 3.838191 3.798493 2.288425 2.751506 0.000000 16 H 4.120152 2.485512 3.587340 4.636253 3.047626 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925629 -1.106876 -0.143843 2 6 0 -0.457080 -0.838065 0.473087 3 6 0 -1.322855 0.058206 -0.396540 4 6 0 -2.501785 0.525149 -0.043244 5 6 0 1.572811 1.301253 0.256228 6 6 0 1.833840 0.100395 -0.214997 7 1 0 1.426836 -1.880160 0.434049 8 1 0 -0.961671 -1.789091 0.615428 9 1 0 -0.917519 0.312546 -1.359769 10 1 0 -3.080491 1.149695 -0.696792 11 1 0 2.284117 2.100540 0.168804 12 1 0 2.779417 -0.078943 -0.698651 13 1 0 0.641058 1.544481 0.728980 14 1 0 -2.938800 0.305104 0.914257 15 1 0 -0.333329 -0.394549 1.455358 16 1 0 0.797019 -1.509993 -1.145820 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3984226 2.1999993 1.8061848 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 220.6226527662 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) = -231.687668812 A.U. after 11 cycles Convg = 0.5048D-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 -0.000468833 0.000080863 0.000735614 2 6 -0.000217706 -0.000368918 0.000404353 3 6 -0.000331376 -0.000665578 -0.000395633 4 6 0.000107673 0.000032654 -0.000390436 5 6 0.000201766 -0.000483093 -0.000954668 6 6 0.000624212 0.000907471 -0.000060489 7 1 0.000205010 0.000176037 -0.000405395 8 1 0.000464687 0.000087692 -0.000052507 9 1 0.000202301 -0.000332486 0.000592587 10 1 0.000038996 -0.000018731 0.000141159 11 1 -0.000102688 0.000078241 0.000099731 12 1 -0.000508706 -0.000009419 -0.000067236 13 1 0.000019939 0.000866854 -0.000464128 14 1 -0.000055327 -0.000011856 0.000023245 15 1 -0.000182726 -0.000301276 0.000782008 16 1 0.000002778 -0.000038454 0.000011794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954668 RMS 0.000392048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003490348 RMS 0.000762622 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 DE= -1.32D-04 DEPred=-2.31D-04 R= 5.72D-01 SS= 1.41D+00 RLast= 1.91D-01 DXNew= 2.1213D-01 5.7381D-01 Trust test= 5.72D-01 RLast= 1.91D-01 DXMaxT set to 2.12D-01 ITU= 1 1 -1 -1 0 Eigenvalues --- 0.00369 0.00472 0.00829 0.01724 0.01803 Eigenvalues --- 0.03204 0.03205 0.03223 0.03322 0.03894 Eigenvalues --- 0.04410 0.05347 0.05476 0.09197 0.09716 Eigenvalues --- 0.13017 0.13649 0.15945 0.15997 0.16000 Eigenvalues --- 0.16000 0.16146 0.16461 0.21464 0.22209 Eigenvalues --- 0.22322 0.24876 0.29293 0.31058 0.35029 Eigenvalues --- 0.35147 0.35320 0.35377 0.35826 0.36370 Eigenvalues --- 0.36429 0.36658 0.36815 0.36819 0.39584 Eigenvalues --- 0.63024 0.63677 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.08219882D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.67046 0.32954 Iteration 1 RMS(Cart)= 0.01788616 RMS(Int)= 0.00013815 Iteration 2 RMS(Cart)= 0.00018333 RMS(Int)= 0.00000952 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90597 0.00141 0.00174 -0.00201 -0.00027 2.90569 R2 2.85806 0.00191 0.00078 0.00125 0.00203 2.86009 R3 2.05549 -0.00025 -0.00013 -0.00003 -0.00016 2.05533 R4 2.05538 0.00001 -0.00004 0.00072 0.00067 2.05605 R5 2.87159 0.00067 0.00094 0.00164 0.00258 2.87416 R6 2.05218 -0.00013 -0.00007 -0.00031 -0.00038 2.05180 R7 2.05005 -0.00016 0.00001 -0.00016 -0.00015 2.04990 R8 2.48751 0.00001 -0.00002 0.00007 0.00005 2.48756 R9 2.03249 -0.00011 -0.00026 -0.00008 -0.00033 2.03215 R10 2.02834 -0.00003 -0.00007 0.00004 -0.00003 2.02831 R11 2.03197 0.00006 0.00014 0.00001 0.00015 2.03212 R12 2.48716 0.00092 0.00011 0.00050 0.00061 2.48777 R13 2.02867 -0.00005 0.00007 -0.00006 0.00001 2.02868 R14 2.02723 -0.00075 -0.00036 -0.00057 -0.00093 2.02629 R15 2.03547 -0.00025 0.00007 -0.00035 -0.00028 2.03520 A1 2.00346 0.00349 0.00792 0.00095 0.00887 2.01233 A2 1.90229 -0.00072 -0.00135 0.00201 0.00063 1.90292 A3 1.90503 -0.00098 -0.00087 0.00118 0.00033 1.90536 A4 1.89207 -0.00136 -0.00507 0.00120 -0.00390 1.88817 A5 1.90024 -0.00107 -0.00099 -0.00338 -0.00435 1.89589 A6 1.85504 0.00044 -0.00026 -0.00222 -0.00247 1.85257 A7 1.96688 0.00126 0.00400 -0.00027 0.00374 1.97062 A8 1.89367 -0.00046 -0.00469 0.00213 -0.00256 1.89111 A9 1.90938 -0.00018 0.00054 0.00209 0.00266 1.91203 A10 1.90372 -0.00056 -0.00247 0.00044 -0.00204 1.90167 A11 1.91987 -0.00017 0.00210 -0.00245 -0.00033 1.91955 A12 1.86748 0.00005 0.00016 -0.00198 -0.00182 1.86567 A13 2.17233 0.00023 -0.00067 0.00024 -0.00043 2.17189 A14 2.02337 -0.00001 0.00127 -0.00049 0.00077 2.02414 A15 2.08749 -0.00022 -0.00061 0.00026 -0.00035 2.08714 A16 2.12453 0.00000 -0.00038 0.00021 -0.00017 2.12435 A17 2.12987 -0.00001 0.00033 -0.00008 0.00025 2.13012 A18 2.02878 0.00001 0.00005 -0.00013 -0.00007 2.02871 A19 2.11619 -0.00046 -0.00185 -0.00029 -0.00214 2.11406 A20 2.13756 0.00082 0.00254 0.00038 0.00293 2.14050 A21 2.02926 -0.00035 -0.00064 -0.00007 -0.00071 2.02855 A22 2.20480 0.00248 0.00651 -0.00060 0.00592 2.21071 A23 1.99916 -0.00108 -0.00477 0.00127 -0.00349 1.99567 A24 2.07920 -0.00140 -0.00181 -0.00066 -0.00246 2.07674 D1 1.18217 0.00027 -0.00918 0.00065 -0.00853 1.17364 D2 -2.99102 0.00006 -0.01298 0.00249 -0.01048 -3.00150 D3 -0.95943 -0.00024 -0.01509 0.00247 -0.01263 -0.97206 D4 -2.97537 0.00037 -0.01135 0.00439 -0.00696 -2.98233 D5 -0.86537 0.00016 -0.01515 0.00623 -0.00891 -0.87428 D6 1.16622 -0.00014 -0.01727 0.00621 -0.01106 1.15516 D7 -0.95622 -0.00004 -0.01287 0.00350 -0.00938 -0.96560 D8 1.15377 -0.00026 -0.01667 0.00534 -0.01133 1.14244 D9 -3.09782 -0.00056 -0.01879 0.00531 -0.01348 -3.11130 D10 0.06595 0.00001 -0.00086 -0.00040 -0.00124 0.06472 D11 -3.08343 -0.00014 -0.00614 0.00035 -0.00578 -3.08921 D12 -2.06524 -0.00042 -0.00061 -0.00456 -0.00518 -2.07041 D13 1.06856 -0.00057 -0.00589 -0.00381 -0.00972 1.05884 D14 2.20693 0.00035 0.00287 -0.00078 0.00208 2.20901 D15 -0.94246 0.00021 -0.00241 -0.00004 -0.00246 -0.94492 D16 -3.03925 -0.00007 -0.02183 0.05531 0.03349 -3.00577 D17 0.10039 0.00016 -0.01727 0.05891 0.04165 0.14204 D18 1.13968 0.00008 -0.01677 0.05249 0.03572 1.17541 D19 -2.00386 0.00031 -0.01221 0.05609 0.04388 -1.95998 D20 -0.90355 0.00045 -0.01672 0.05603 0.03930 -0.86425 D21 2.23609 0.00068 -0.01217 0.05964 0.04746 2.28355 D22 -3.13278 0.00024 0.00338 0.00402 0.00740 -3.12539 D23 0.01058 0.00012 0.00281 0.00197 0.00478 0.01536 D24 0.01083 0.00000 -0.00133 0.00029 -0.00104 0.00978 D25 -3.12899 -0.00012 -0.00189 -0.00176 -0.00366 -3.13265 D26 3.13119 -0.00020 -0.00388 -0.00215 -0.00602 3.12517 D27 -0.00229 -0.00005 0.00165 -0.00293 -0.00129 -0.00358 D28 -0.03079 0.00016 0.00132 -0.00107 0.00026 -0.03053 D29 3.11892 0.00031 0.00685 -0.00185 0.00500 3.12391 Item Value Threshold Converged? Maximum Force 0.003490 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.057622 0.001800 NO RMS Displacement 0.017890 0.001200 NO Predicted change in Energy=-8.558849D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229293 0.698914 0.918931 2 6 0 -0.421497 -0.694148 0.931136 3 6 0 0.392689 -1.734580 0.177567 4 6 0 -0.018847 -2.958053 -0.080414 5 6 0 -0.225773 0.922833 -1.560195 6 6 0 0.282929 1.375875 -0.433664 7 1 0 -0.311737 1.349081 1.602681 8 1 0 -0.530355 -1.011588 1.963738 9 1 0 1.368530 -1.422671 -0.149336 10 1 0 0.598889 -3.662545 -0.604001 11 1 0 -0.148295 1.486674 -2.470440 12 1 0 0.786774 2.327728 -0.434037 13 1 0 -0.725020 -0.023547 -1.630035 14 1 0 -0.989727 -3.308899 0.220723 15 1 0 -1.420697 -0.631707 0.513515 16 1 0 1.241699 0.623719 1.310286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537627 0.000000 3 C 2.549159 1.520942 0.000000 4 C 3.799168 2.512097 1.316360 0.000000 5 C 2.530473 2.976519 3.234835 4.158587 0.000000 6 C 1.513495 2.577574 3.171842 4.358760 1.316471 7 H 1.087633 2.153556 3.469313 4.633574 3.192627 8 H 2.143479 1.085765 2.136617 2.868611 4.031484 9 H 2.634422 2.214128 1.075369 2.070498 3.167604 10 H 4.634463 3.494169 2.090554 1.073336 4.756056 11 H 3.500139 4.049857 4.204888 5.048225 1.073529 12 H 2.189599 3.529214 4.126949 5.358504 2.065724 13 H 2.816007 2.664851 2.728431 3.392835 1.072269 14 H 4.246889 2.768482 2.095570 1.075353 4.654336 15 H 2.158097 1.084762 2.148851 2.780256 2.853894 16 H 1.088016 2.155632 2.750535 4.043775 3.237686 6 7 8 9 10 6 C 0.000000 7 H 2.121568 0.000000 8 H 3.479791 2.398107 0.000000 9 H 3.015167 3.684491 2.870511 0.000000 10 H 5.051190 5.551134 3.859540 2.411660 0.000000 11 H 2.084871 4.078721 5.103843 4.019026 5.527778 12 H 1.076980 2.512508 4.316849 3.805915 5.995629 13 H 2.098963 3.536293 3.732201 2.921125 4.005969 14 H 4.898466 4.905737 2.920062 3.042396 1.824537 15 H 2.798191 2.517856 1.743607 2.974018 3.809666 16 H 2.127520 1.739199 2.498280 2.516802 4.738118 11 12 13 14 15 11 H 0.000000 12 H 2.393463 0.000000 13 H 1.821993 3.040466 0.000000 14 H 5.563082 5.946110 3.780067 0.000000 15 H 3.874343 3.811698 2.334231 2.727420 0.000000 16 H 4.119547 2.480578 3.596169 4.651009 3.049474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.925695 -1.106627 -0.138450 2 6 0 -0.463462 -0.847355 0.467620 3 6 0 -1.330172 0.051046 -0.401260 4 6 0 -2.497824 0.537412 -0.036785 5 6 0 1.578846 1.307022 0.250121 6 6 0 1.835530 0.100723 -0.210371 7 1 0 1.428270 -1.876213 0.443015 8 1 0 -0.963763 -1.802296 0.596737 9 1 0 -0.939293 0.282898 -1.375876 10 1 0 -3.080558 1.156534 -0.691886 11 1 0 2.298688 2.098758 0.163832 12 1 0 2.784831 -0.086324 -0.683368 13 1 0 0.647646 1.561974 0.716625 14 1 0 -2.922242 0.337674 0.930871 15 1 0 -0.353218 -0.413100 1.455535 16 1 0 0.807965 -1.513236 -1.140740 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3554359 2.1965582 1.7991523 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 220.3487645010 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) = -231.687804441 A.U. after 10 cycles Convg = 0.4620D-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 0.000542593 0.000772197 0.000208682 2 6 -0.000224910 -0.000732003 -0.000658573 3 6 -0.000584735 -0.000078969 0.000366775 4 6 0.000020927 0.000064845 -0.000356735 5 6 0.000099996 -0.000089973 -0.000206055 6 6 -0.000107575 0.000277882 -0.000118719 7 1 -0.000053777 -0.000039043 -0.000232044 8 1 0.000564233 0.000039419 0.000210249 9 1 0.000281487 -0.000101866 0.000473883 10 1 -0.000006008 0.000007823 0.000031003 11 1 0.000074847 -0.000055159 -0.000024920 12 1 -0.000270361 0.000057734 -0.000024457 13 1 -0.000013385 0.000252793 -0.000055070 14 1 -0.000024832 0.000066583 -0.000068190 15 1 -0.000133666 -0.000109732 0.000394744 16 1 -0.000164834 -0.000332530 0.000059426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772197 RMS 0.000287233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000813180 RMS 0.000244159 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 DE= -1.36D-04 DEPred=-8.56D-05 R= 1.58D+00 SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.5676D-01 3.2033D-01 Trust test= 1.58D+00 RLast= 1.07D-01 DXMaxT set to 3.20D-01 ITU= 1 1 1 -1 -1 0 Eigenvalues --- 0.00056 0.00434 0.00838 0.01731 0.01826 Eigenvalues --- 0.03203 0.03207 0.03266 0.03370 0.03854 Eigenvalues --- 0.04167 0.05352 0.05606 0.09354 0.10095 Eigenvalues --- 0.13055 0.14093 0.15970 0.15995 0.16000 Eigenvalues --- 0.16000 0.16200 0.16969 0.21730 0.22135 Eigenvalues --- 0.22470 0.26284 0.28610 0.31732 0.35066 Eigenvalues --- 0.35153 0.35325 0.35383 0.36174 0.36366 Eigenvalues --- 0.36475 0.36663 0.36815 0.36820 0.44787 Eigenvalues --- 0.63025 0.64713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.52599148D-05. DidBck=T Rises=F RFO-DIIS coefs: -2.48076 1.99172 1.48905 Iteration 1 RMS(Cart)= 0.02586927 RMS(Int)= 0.00018999 Iteration 2 RMS(Cart)= 0.00027088 RMS(Int)= 0.00003250 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003250 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90569 0.00081 0.00882 -0.00967 -0.00085 2.90484 R2 2.86009 0.00057 -0.00353 0.00719 0.00366 2.86375 R3 2.05533 -0.00014 -0.00001 -0.00004 -0.00005 2.05528 R4 2.05605 -0.00011 -0.00254 0.00348 0.00095 2.05700 R5 2.87416 -0.00036 -0.00474 0.00980 0.00506 2.87923 R6 2.05180 0.00013 0.00100 -0.00222 -0.00122 2.05057 R7 2.04990 -0.00004 0.00056 -0.00092 -0.00036 2.04954 R8 2.48756 -0.00005 -0.00027 0.00048 0.00021 2.48776 R9 2.03215 0.00008 -0.00001 -0.00080 -0.00081 2.03134 R10 2.02831 -0.00002 -0.00023 0.00028 0.00005 2.02836 R11 2.03212 -0.00002 0.00009 0.00017 0.00026 2.03238 R12 2.48777 0.00015 -0.00161 0.00297 0.00137 2.48914 R13 2.02868 0.00000 0.00030 -0.00046 -0.00016 2.02852 R14 2.02629 -0.00021 0.00160 -0.00296 -0.00136 2.02493 R15 2.03520 -0.00008 0.00129 -0.00181 -0.00052 2.03468 A1 2.01233 0.00075 0.00491 0.00673 0.01165 2.02397 A2 1.90292 -0.00023 -0.00833 0.01063 0.00222 1.90514 A3 1.90536 -0.00043 -0.00511 0.00600 0.00099 1.90635 A4 1.88817 -0.00033 -0.00935 0.00670 -0.00272 1.88546 A5 1.89589 0.00001 0.01067 -0.01973 -0.00899 1.88690 A6 1.85257 0.00020 0.00745 -0.01204 -0.00457 1.84799 A7 1.97062 0.00045 0.00506 -0.00198 0.00312 1.97373 A8 1.89111 -0.00015 -0.01227 0.01258 0.00029 1.89140 A9 1.91203 -0.00019 -0.00683 0.00977 0.00305 1.91509 A10 1.90167 -0.00030 -0.00404 0.00440 0.00031 1.90199 A11 1.91955 0.00006 0.01065 -0.01336 -0.00265 1.91690 A12 1.86567 0.00011 0.00706 -0.01162 -0.00455 1.86112 A13 2.17189 0.00023 -0.00153 0.00076 -0.00076 2.17113 A14 2.02414 -0.00017 0.00304 -0.00165 0.00139 2.02553 A15 2.08714 -0.00006 -0.00154 0.00079 -0.00074 2.08640 A16 2.12435 0.00003 -0.00112 0.00097 -0.00015 2.12420 A17 2.13012 -0.00005 0.00061 -0.00019 0.00042 2.13054 A18 2.02871 0.00002 0.00051 -0.00080 -0.00030 2.02841 A19 2.11406 -0.00004 -0.00091 -0.00160 -0.00250 2.11155 A20 2.14050 0.00012 0.00128 0.00271 0.00400 2.14450 A21 2.02855 -0.00007 -0.00044 -0.00099 -0.00142 2.02713 A22 2.21071 0.00052 0.00883 -0.00181 0.00705 2.21776 A23 1.99567 -0.00018 -0.00941 0.00647 -0.00291 1.99275 A24 2.07674 -0.00034 0.00040 -0.00464 -0.00421 2.07253 D1 1.17364 0.00022 -0.01176 0.00671 -0.00508 1.16856 D2 -3.00150 0.00003 -0.02215 0.01966 -0.00249 -3.00399 D3 -0.97206 -0.00003 -0.02424 0.01816 -0.00609 -0.97815 D4 -2.98233 0.00014 -0.02705 0.02840 0.00134 -2.98099 D5 -0.87428 -0.00006 -0.03744 0.04135 0.00393 -0.87035 D6 1.15516 -0.00011 -0.03953 0.03985 0.00033 1.15549 D7 -0.96560 0.00001 -0.02552 0.02318 -0.00235 -0.96795 D8 1.14244 -0.00018 -0.03591 0.03613 0.00024 1.14268 D9 -3.11130 -0.00024 -0.03800 0.03463 -0.00336 -3.11466 D10 0.06472 -0.00008 0.00042 0.00834 0.00883 0.07354 D11 -3.08921 -0.00009 -0.00764 0.01018 0.00258 -3.08663 D12 -2.07041 -0.00005 0.01525 -0.01528 -0.00006 -2.07047 D13 1.05884 -0.00006 0.00719 -0.01345 -0.00630 1.05255 D14 2.20901 -0.00011 0.00572 0.00557 0.01128 2.22029 D15 -0.94492 -0.00012 -0.00233 0.00741 0.00504 -0.93988 D16 -3.00577 0.00023 -0.21521 0.18804 -0.02714 -3.03290 D17 0.14204 0.00028 -0.22302 0.20617 -0.01681 0.12523 D18 1.17541 0.00034 -0.20013 0.17037 -0.02975 1.14566 D19 -1.95998 0.00039 -0.20793 0.18851 -0.01942 -1.97940 D20 -0.86425 0.00035 -0.21235 0.18945 -0.02294 -0.88720 D21 2.28355 0.00039 -0.22015 0.20758 -0.01262 2.27093 D22 -3.12539 0.00004 -0.01049 0.01948 0.00900 -3.11639 D23 0.01536 0.00010 -0.00393 0.00470 0.00078 0.01614 D24 0.00978 -0.00001 -0.00238 0.00073 -0.00166 0.00813 D25 -3.13265 0.00005 0.00418 -0.01405 -0.00988 3.14065 D26 3.12517 0.00008 0.00344 -0.01649 -0.01303 3.11214 D27 -0.00358 0.00009 0.01194 -0.01847 -0.00655 -0.01012 D28 -0.03053 0.00009 0.00507 -0.00567 -0.00059 -0.03111 D29 3.12391 0.00010 0.01357 -0.00766 0.00590 3.12981 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.091112 0.001800 NO RMS Displacement 0.025825 0.001200 NO Predicted change in Energy=-1.753023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.223813 0.693140 0.912579 2 6 0 -0.424325 -0.700643 0.926571 3 6 0 0.387396 -1.744617 0.169835 4 6 0 -0.015067 -2.976969 -0.059120 5 6 0 -0.220832 0.950775 -1.572144 6 6 0 0.286077 1.382404 -0.435595 7 1 0 -0.313776 1.343631 1.598690 8 1 0 -0.531763 -1.017461 1.958831 9 1 0 1.355547 -1.430398 -0.175775 10 1 0 0.602561 -3.684876 -0.578259 11 1 0 -0.141928 1.534597 -2.469479 12 1 0 0.792705 2.332374 -0.422187 13 1 0 -0.728484 0.011496 -1.663034 14 1 0 -0.974877 -3.334492 0.268938 15 1 0 -1.425577 -0.642920 0.513710 16 1 0 1.237385 0.621045 1.302895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537176 0.000000 3 C 2.553642 1.523621 0.000000 4 C 3.804072 2.514108 1.316468 0.000000 5 C 2.537308 3.002027 3.266430 4.214114 0.000000 6 C 1.515433 2.588291 3.186702 4.385950 1.317195 7 H 1.087607 2.154767 3.474268 4.637364 3.196430 8 H 2.142824 1.085117 2.138719 2.859855 4.054432 9 H 2.640975 2.217127 1.074940 2.069800 3.178805 10 H 4.640374 3.496377 2.090585 1.073360 4.811969 11 H 3.504302 4.075438 4.242570 5.116655 1.073445 12 H 2.189138 3.535463 4.139640 5.382698 2.063607 13 H 2.829362 2.702907 2.772820 3.465896 1.071548 14 H 4.251229 2.769973 2.096023 1.075490 4.724582 15 H 2.159778 1.084570 2.149153 2.786658 2.888263 16 H 1.088518 2.156330 2.757293 4.045915 3.240519 6 7 8 9 10 6 C 0.000000 7 H 2.121237 0.000000 8 H 3.487334 2.398328 0.000000 9 H 3.020452 3.691964 2.879062 0.000000 10 H 5.079158 5.555597 3.852093 2.410737 0.000000 11 H 2.083994 4.076273 5.125905 4.036670 5.601239 12 H 1.076705 2.507161 4.317969 3.812606 6.022276 13 H 2.101268 3.547593 3.770327 2.938398 4.075731 14 H 4.933101 4.908170 2.901848 3.042075 1.824506 15 H 2.816536 2.521838 1.739988 2.971559 3.815658 16 H 2.122970 1.736583 2.498968 2.531570 4.741592 11 12 13 14 15 11 H 0.000000 12 H 2.387758 0.000000 13 H 1.820505 3.039768 0.000000 14 H 5.648076 5.976234 3.871545 0.000000 15 H 3.910083 3.827408 2.377481 2.740001 0.000000 16 H 4.119209 2.470282 3.610114 4.648596 3.051522 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911457 -1.108109 -0.139463 2 6 0 -0.476057 -0.841057 0.465843 3 6 0 -1.337831 0.073445 -0.395813 4 6 0 -2.514851 0.541400 -0.037021 5 6 0 1.621023 1.296359 0.251667 6 6 0 1.843644 0.084389 -0.213705 7 1 0 1.407197 -1.887666 0.434490 8 1 0 -0.984240 -1.791896 0.588865 9 1 0 -0.939609 0.324889 -1.362090 10 1 0 -3.096369 1.165400 -0.688606 11 1 0 2.365207 2.065503 0.168648 12 1 0 2.786672 -0.122093 -0.690526 13 1 0 0.703057 1.576939 0.727934 14 1 0 -2.952070 0.315062 0.919164 15 1 0 -0.367117 -0.416607 1.457945 16 1 0 0.792967 -1.508098 -1.144868 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3963959 2.1623996 1.7783732 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8278716685 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) = -231.687692956 A.U. after 10 cycles Convg = 0.9311D-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 0.002635650 0.001879889 -0.000234603 2 6 -0.000371620 -0.001415360 -0.002581770 3 6 -0.000867262 0.000449837 0.001749597 4 6 0.000062175 0.000100051 0.000126966 5 6 -0.000059635 0.000696543 0.001099449 6 6 -0.001656523 -0.000804734 -0.000489043 7 1 -0.000538604 -0.000232933 -0.000342635 8 1 0.000975484 -0.000069357 0.000629476 9 1 0.000317562 0.000342224 0.000049938 10 1 -0.000125863 0.000125010 -0.000237004 11 1 0.000559645 -0.000304117 -0.000285764 12 1 -0.000031503 0.000205869 0.000257057 13 1 -0.000165597 -0.000629096 0.000412482 14 1 -0.000049174 0.000198540 -0.000311462 15 1 -0.000231175 0.000406687 -0.000187665 16 1 -0.000453562 -0.000949053 0.000344981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002635650 RMS 0.000837250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002777467 RMS 0.000658330 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 1 2 4 5 6 7 DE= 1.11D-04 DEPred=-1.75D-04 R=-6.36D-01 Trust test=-6.36D-01 RLast= 6.50D-02 DXMaxT set to 1.60D-01 ITU= -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00040 0.00417 0.00854 0.01731 0.01854 Eigenvalues --- 0.03200 0.03219 0.03295 0.03492 0.03869 Eigenvalues --- 0.04491 0.05313 0.05504 0.09026 0.09868 Eigenvalues --- 0.13225 0.14668 0.15962 0.15976 0.15998 Eigenvalues --- 0.16001 0.16109 0.16994 0.21491 0.22080 Eigenvalues --- 0.22769 0.24373 0.30378 0.31043 0.35085 Eigenvalues --- 0.35146 0.35293 0.35447 0.36138 0.36357 Eigenvalues --- 0.36426 0.36660 0.36818 0.36830 0.42165 Eigenvalues --- 0.63003 0.64020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-9.08180633D-05. Matrix for removal 1 Erem= -231.687536667320 Crem= 0.000D+00 DidBck=T Rises=F En-DIIS coefs: 0.14543 0.85457 0.00000 0.00000 RFO step: Lambda=-6.93952494D-04 EMin= 4.01990841D-04 Iteration 1 RMS(Cart)= 0.13362027 RMS(Int)= 0.03178946 Iteration 2 RMS(Cart)= 0.05678952 RMS(Int)= 0.00166874 Iteration 3 RMS(Cart)= 0.00234005 RMS(Int)= 0.00002698 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00002688 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002688 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.90484 -0.00001 0.00073 -0.00558 -0.00485 2.89999 R2 2.86375 -0.00132 -0.00313 -0.00357 -0.00670 2.85705 R3 2.05528 -0.00009 0.00004 -0.00021 -0.00017 2.05511 R4 2.05700 -0.00024 -0.00081 0.00122 0.00041 2.05741 R5 2.87923 -0.00187 -0.00433 -0.00398 -0.00830 2.87092 R6 2.05057 0.00052 0.00105 0.00133 0.00238 2.05295 R7 2.04954 0.00031 0.00031 0.00017 0.00048 2.05002 R8 2.48776 -0.00029 -0.00018 -0.00033 -0.00051 2.48726 R9 2.03134 0.00037 0.00069 0.00152 0.00222 2.03356 R10 2.02836 -0.00004 -0.00004 -0.00001 -0.00005 2.02831 R11 2.03238 -0.00012 -0.00022 -0.00045 -0.00067 2.03171 R12 2.48914 -0.00111 -0.00117 -0.00089 -0.00206 2.48708 R13 2.02852 0.00011 0.00014 0.00013 0.00027 2.02879 R14 2.02493 0.00059 0.00116 0.00053 0.00169 2.02662 R15 2.03468 0.00017 0.00044 -0.00045 -0.00001 2.03467 A1 2.02397 -0.00278 -0.00995 -0.01930 -0.02926 1.99471 A2 1.90514 0.00049 -0.00190 0.00363 0.00176 1.90690 A3 1.90635 0.00005 -0.00084 0.00552 0.00468 1.91103 A4 1.88546 0.00078 0.00232 0.00853 0.01079 1.89625 A5 1.88690 0.00170 0.00768 0.00253 0.01016 1.89706 A6 1.84799 -0.00002 0.00391 0.00070 0.00453 1.85253 A7 1.97373 -0.00035 -0.00266 -0.00560 -0.00827 1.96547 A8 1.89140 0.00005 -0.00025 0.00347 0.00321 1.89461 A9 1.91509 -0.00036 -0.00261 0.00581 0.00317 1.91826 A10 1.90199 -0.00011 -0.00027 0.00104 0.00078 1.90277 A11 1.91690 0.00045 0.00226 -0.00583 -0.00356 1.91334 A12 1.86112 0.00035 0.00389 0.00161 0.00549 1.86661 A13 2.17113 0.00018 0.00065 0.00250 0.00315 2.17429 A14 2.02553 -0.00038 -0.00119 -0.00507 -0.00626 2.01927 A15 2.08640 0.00020 0.00063 0.00256 0.00319 2.08960 A16 2.12420 0.00002 0.00013 0.00095 0.00106 2.12526 A17 2.13054 -0.00007 -0.00036 -0.00107 -0.00145 2.12909 A18 2.02841 0.00006 0.00025 0.00018 0.00041 2.02883 A19 2.11155 0.00044 0.00214 0.00266 0.00473 2.11628 A20 2.14450 -0.00071 -0.00342 -0.00514 -0.00864 2.13586 A21 2.02713 0.00027 0.00121 0.00246 0.00360 2.03073 A22 2.21776 -0.00167 -0.00602 -0.01436 -0.02043 2.19733 A23 1.99275 0.00061 0.00249 0.00783 0.01028 2.00303 A24 2.07253 0.00107 0.00360 0.00674 0.01029 2.08282 D1 1.16856 0.00038 0.00434 -0.01181 -0.00748 1.16108 D2 -3.00399 0.00005 0.00212 -0.01167 -0.00957 -3.01355 D3 -0.97815 0.00031 0.00520 -0.00463 0.00058 -0.97757 D4 -2.98099 -0.00019 -0.00115 -0.01148 -0.01261 -2.99360 D5 -0.87035 -0.00052 -0.00336 -0.01135 -0.01470 -0.88505 D6 1.15549 -0.00026 -0.00028 -0.00430 -0.00456 1.15093 D7 -0.96795 0.00009 0.00201 -0.00562 -0.00362 -0.97157 D8 1.14268 -0.00024 -0.00021 -0.00548 -0.00571 1.13698 D9 -3.11466 0.00001 0.00287 0.00156 0.00444 -3.11022 D10 0.07354 -0.00025 -0.00754 -0.03081 -0.03836 0.03518 D11 -3.08663 -0.00004 -0.00221 -0.01726 -0.01949 -3.10612 D12 -2.07047 0.00044 0.00005 -0.02878 -0.02867 -2.09914 D13 1.05255 0.00065 0.00538 -0.01523 -0.00980 1.04274 D14 2.22029 -0.00080 -0.00964 -0.03516 -0.04484 2.17545 D15 -0.93988 -0.00059 -0.00431 -0.02162 -0.02597 -0.96585 D16 -3.03290 0.00050 0.02319 0.28404 0.30721 -2.72569 D17 0.12523 0.00021 0.01437 0.28464 0.29900 0.42423 D18 1.14566 0.00074 0.02542 0.28256 0.30797 1.45363 D19 -1.97940 0.00044 0.01660 0.28316 0.29976 -1.67964 D20 -0.88720 0.00012 0.01961 0.28330 0.30292 -0.58427 D21 2.27093 -0.00017 0.01078 0.28390 0.29471 2.56564 D22 -3.11639 -0.00040 -0.00769 0.00389 -0.00381 -3.12020 D23 0.01614 0.00015 -0.00066 0.01197 0.01130 0.02744 D24 0.00813 -0.00010 0.00142 0.00320 0.00463 0.01275 D25 3.14065 0.00045 0.00844 0.01129 0.01974 -3.12279 D26 3.11214 0.00070 0.01113 0.01562 0.02676 3.13890 D27 -0.01012 0.00049 0.00559 0.00153 0.00712 -0.00300 D28 -0.03111 0.00006 0.00050 -0.00002 0.00048 -0.03063 D29 3.12981 -0.00015 -0.00504 -0.01411 -0.01915 3.11066 Item Value Threshold Converged? Maximum Force 0.002777 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.779758 0.001800 NO RMS Displacement 0.186192 0.001200 NO Predicted change in Energy=-4.818406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239808 0.723801 0.935528 2 6 0 -0.385117 -0.676214 1.002236 3 6 0 0.431778 -1.716751 0.255231 4 6 0 -0.052782 -2.841363 -0.227297 5 6 0 -0.249484 0.789537 -1.535832 6 6 0 0.250929 1.334615 -0.447435 7 1 0 -0.299406 1.389562 1.605380 8 1 0 -0.464276 -0.970091 2.045106 9 1 0 1.477274 -1.491544 0.135897 10 1 0 0.570496 -3.554776 -0.731885 11 1 0 -0.202529 1.292785 -2.482999 12 1 0 0.718600 2.302470 -0.509279 13 1 0 -0.700792 -0.183323 -1.535522 14 1 0 -1.094200 -3.095087 -0.143693 15 1 0 -1.393721 -0.649900 0.603658 16 1 0 1.262277 0.683362 1.307361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534609 0.000000 3 C 2.540857 1.519227 0.000000 4 C 3.761405 2.511985 1.316200 0.000000 5 C 2.520188 2.934043 3.154918 3.864504 0.000000 6 C 1.511887 2.559206 3.136445 4.192791 1.316104 7 H 1.087517 2.153732 3.465071 4.617387 3.198396 8 H 2.143868 1.086374 2.136368 2.972340 3.995690 9 H 2.660542 2.209934 1.076114 2.072437 3.313563 10 H 4.603894 3.493779 2.090927 1.073333 4.493524 11 H 3.493670 4.007138 4.117955 4.711878 1.073587 12 H 2.192921 3.517873 4.101327 5.208989 2.068807 13 H 2.795298 2.604383 2.615514 3.032581 1.072443 14 H 4.186669 2.768916 2.094650 1.075135 4.212114 15 H 2.160002 1.084822 2.142900 2.700206 2.821112 16 H 1.088732 2.157651 2.749046 4.063034 3.221869 6 7 8 9 10 6 C 0.000000 7 H 2.126015 0.000000 8 H 3.469287 2.405931 0.000000 9 H 3.135502 3.690088 2.772474 0.000000 10 H 4.908074 5.537691 3.932307 2.414999 0.000000 11 H 2.085880 4.090672 5.068812 4.175266 5.211796 12 H 1.076701 2.518238 4.316681 3.922548 5.863346 13 H 2.096149 3.535583 3.673669 3.041226 3.691708 14 H 4.639385 4.878836 3.115005 3.043353 1.824417 15 H 2.783518 2.521980 1.744753 3.028164 3.752350 16 H 2.127502 1.739652 2.501832 2.479671 4.753830 11 12 13 14 15 11 H 0.000000 12 H 2.400732 0.000000 13 H 1.823423 3.040890 0.000000 14 H 5.051817 5.705569 3.251205 0.000000 15 H 3.836719 3.796975 2.296506 2.574332 0.000000 16 H 4.109000 2.493446 3.561849 4.683505 3.054032 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.990159 -1.091900 -0.110703 2 6 0 -0.420338 -0.918996 0.468630 3 6 0 -1.324385 -0.093887 -0.431341 4 6 0 -2.381299 0.573332 -0.018868 5 6 0 1.391948 1.374538 0.215782 6 6 0 1.790176 0.188377 -0.192345 7 1 0 1.541089 -1.808213 0.494330 8 1 0 -0.860369 -1.902646 0.606518 9 1 0 -1.058689 -0.080975 -1.474058 10 1 0 -3.000632 1.127112 -0.698427 11 1 0 2.024878 2.236793 0.123566 12 1 0 2.768383 0.081870 -0.629440 13 1 0 0.417881 1.541371 0.632310 14 1 0 -2.670072 0.599393 1.016432 15 1 0 -0.363079 -0.457925 1.448922 16 1 0 0.923041 -1.525565 -1.107081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9688078 2.3749706 1.8826868 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 221.8427274851 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) = -231.688197132 A.U. after 13 cycles Convg = 0.3530D-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 0.000419532 0.002021676 -0.000270553 2 6 -0.000343864 -0.003571865 -0.000291144 3 6 -0.000749855 -0.000093593 0.001489689 4 6 0.000169300 -0.000209734 -0.000663189 5 6 0.000046540 0.000029041 -0.001513717 6 6 0.000547540 0.000779909 -0.000384882 7 1 -0.000183980 -0.000011175 -0.000455900 8 1 0.001154670 -0.000093908 0.000324992 9 1 0.000199954 -0.000705660 0.000985860 10 1 0.000027414 -0.000025221 0.000127890 11 1 -0.000182132 0.000281532 0.000122348 12 1 -0.000521967 0.000247616 -0.000085963 13 1 0.000167371 0.001821356 -0.000903226 14 1 -0.000032063 -0.000078519 0.000263392 15 1 -0.000089572 0.000319173 0.001204447 16 1 -0.000628887 -0.000710627 0.000049956 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571865 RMS 0.000845796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009935471 RMS 0.002002631 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -3.93D-04 DEPred=-4.82D-04 R= 8.15D-01 SS= 1.41D+00 RLast= 6.91D-01 DXNew= 2.6937D-01 2.0743D+00 Trust test= 8.15D-01 RLast= 6.91D-01 DXMaxT set to 2.69D-01 ITU= 1 -1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00413 0.00878 0.01734 0.01872 Eigenvalues --- 0.03194 0.03226 0.03298 0.03494 0.03922 Eigenvalues --- 0.04259 0.05359 0.05419 0.08285 0.09675 Eigenvalues --- 0.13106 0.13949 0.15944 0.15982 0.15996 Eigenvalues --- 0.16001 0.16041 0.16989 0.21329 0.21976 Eigenvalues --- 0.22750 0.24211 0.30497 0.32632 0.35066 Eigenvalues --- 0.35174 0.35301 0.35453 0.36356 0.36412 Eigenvalues --- 0.36545 0.36665 0.36818 0.36840 0.62621 Eigenvalues --- 0.63004 0.78073 RFO step: Lambda=-6.02198080D-04 EMin= 4.52790867D-04 Quartic linear search produced a step of -0.01069. Iteration 1 RMS(Cart)= 0.08984029 RMS(Int)= 0.00502391 Iteration 2 RMS(Cart)= 0.00678591 RMS(Int)= 0.00002078 Iteration 3 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89999 0.00408 0.00006 0.00136 0.00142 2.90141 R2 2.85705 0.00381 0.00003 0.00249 0.00252 2.85958 R3 2.05511 -0.00020 0.00000 -0.00024 -0.00023 2.05487 R4 2.05741 -0.00055 -0.00001 0.00066 0.00065 2.05805 R5 2.87092 -0.00053 0.00003 -0.00264 -0.00261 2.86832 R6 2.05295 0.00025 -0.00001 0.00074 0.00072 2.05367 R7 2.05002 -0.00035 0.00000 -0.00032 -0.00032 2.04970 R8 2.48726 0.00031 0.00000 -0.00007 -0.00006 2.48719 R9 2.03356 -0.00006 -0.00002 0.00101 0.00099 2.03455 R10 2.02831 -0.00003 0.00000 -0.00002 -0.00002 2.02829 R11 2.03171 0.00007 0.00000 -0.00018 -0.00018 2.03154 R12 2.48708 0.00100 0.00001 0.00030 0.00030 2.48738 R13 2.02879 0.00002 0.00000 0.00007 0.00006 2.02885 R14 2.02662 -0.00172 0.00000 -0.00184 -0.00185 2.02478 R15 2.03467 0.00000 0.00001 -0.00047 -0.00046 2.03421 A1 1.99471 0.00994 0.00019 0.00810 0.00829 2.00300 A2 1.90690 -0.00250 -0.00004 -0.00096 -0.00101 1.90589 A3 1.91103 -0.00353 -0.00006 -0.00017 -0.00023 1.91080 A4 1.89625 -0.00372 -0.00009 -0.00087 -0.00097 1.89528 A5 1.89706 -0.00222 -0.00001 -0.00402 -0.00404 1.89302 A6 1.85253 0.00149 0.00000 -0.00288 -0.00288 1.84964 A7 1.96547 0.00347 0.00006 0.00237 0.00241 1.96787 A8 1.89461 -0.00115 -0.00004 -0.00358 -0.00361 1.89100 A9 1.91826 -0.00120 -0.00007 0.00824 0.00817 1.92642 A10 1.90277 -0.00200 -0.00001 -0.00537 -0.00538 1.89739 A11 1.91334 0.00019 0.00007 -0.00079 -0.00075 1.91258 A12 1.86661 0.00053 -0.00001 -0.00122 -0.00122 1.86538 A13 2.17429 0.00037 -0.00003 0.00237 0.00232 2.17660 A14 2.01927 -0.00003 0.00005 -0.00388 -0.00385 2.01542 A15 2.08960 -0.00034 -0.00003 0.00141 0.00135 2.09095 A16 2.12526 0.00001 -0.00001 0.00065 0.00064 2.12590 A17 2.12909 -0.00007 0.00001 -0.00082 -0.00081 2.12828 A18 2.02883 0.00006 0.00000 0.00018 0.00018 2.02901 A19 2.11628 -0.00092 -0.00002 -0.00132 -0.00134 2.11494 A20 2.13586 0.00149 0.00005 0.00147 0.00152 2.13738 A21 2.03073 -0.00055 -0.00002 -0.00013 -0.00015 2.03058 A22 2.19733 0.00633 0.00014 0.00323 0.00337 2.20071 A23 2.00303 -0.00297 -0.00008 -0.00125 -0.00133 2.00170 A24 2.08282 -0.00336 -0.00007 -0.00198 -0.00204 2.08078 D1 1.16108 0.00162 0.00013 0.01492 0.01506 1.17614 D2 -3.01355 0.00053 0.00013 0.00723 0.00736 -3.00619 D3 -0.97757 -0.00017 0.00006 0.00831 0.00836 -0.96921 D4 -2.99360 0.00180 0.00012 0.01868 0.01881 -2.97479 D5 -0.88505 0.00071 0.00012 0.01099 0.01111 -0.87394 D6 1.15093 0.00002 0.00005 0.01207 0.01211 1.16304 D7 -0.97157 0.00021 0.00006 0.01459 0.01466 -0.95691 D8 1.13698 -0.00089 0.00006 0.00690 0.00696 1.14394 D9 -3.11022 -0.00158 -0.00001 0.00798 0.00796 -3.10227 D10 0.03518 0.00043 0.00032 -0.01373 -0.01340 0.02178 D11 -3.10612 -0.00007 0.00018 -0.01431 -0.01412 -3.12024 D12 -2.09914 -0.00036 0.00031 -0.01738 -0.01707 -2.11621 D13 1.04274 -0.00086 0.00017 -0.01796 -0.01779 1.02496 D14 2.17545 0.00104 0.00036 -0.01138 -0.01102 2.16443 D15 -0.96585 0.00054 0.00022 -0.01196 -0.01174 -0.97759 D16 -2.72569 -0.00044 -0.00299 0.17719 0.17421 -2.55148 D17 0.42423 0.00001 -0.00302 0.19135 0.18833 0.61255 D18 1.45363 0.00015 -0.00297 0.18387 0.18090 1.63453 D19 -1.67964 0.00060 -0.00300 0.19802 0.19502 -1.48463 D20 -0.58427 0.00055 -0.00299 0.18885 0.18586 -0.39841 D21 2.56564 0.00101 -0.00302 0.20300 0.19998 2.76562 D22 -3.12020 0.00035 -0.00006 0.01102 0.01097 -3.10923 D23 0.02744 0.00001 -0.00013 0.00906 0.00894 0.03638 D24 0.01275 -0.00013 -0.00003 -0.00369 -0.00373 0.00902 D25 -3.12279 -0.00046 -0.00011 -0.00565 -0.00576 -3.12856 D26 3.13890 -0.00053 -0.00015 -0.00194 -0.00208 3.13682 D27 -0.00300 -0.00001 -0.00001 -0.00133 -0.00134 -0.00433 D28 -0.03063 0.00011 0.00000 -0.00097 -0.00097 -0.03160 D29 3.11066 0.00062 0.00014 -0.00036 -0.00022 3.11044 Item Value Threshold Converged? Maximum Force 0.009935 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.388583 0.001800 NO RMS Displacement 0.090132 0.001200 NO Predicted change in Energy=-3.599441D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246982 0.726685 0.928350 2 6 0 -0.366460 -0.676421 1.039291 3 6 0 0.449691 -1.732692 0.316759 4 6 0 -0.056337 -2.783936 -0.292434 5 6 0 -0.274174 0.751663 -1.540820 6 6 0 0.229273 1.317889 -0.464491 7 1 0 -0.280538 1.401581 1.598172 8 1 0 -0.426243 -0.941394 2.091553 9 1 0 1.516635 -1.590681 0.341526 10 1 0 0.567404 -3.518637 -0.764859 11 1 0 -0.247834 1.246580 -2.493198 12 1 0 0.678235 2.292948 -0.544815 13 1 0 -0.707712 -0.228064 -1.525944 14 1 0 -1.116474 -2.953396 -0.348190 15 1 0 -1.381296 -0.676254 0.656430 16 1 0 1.277705 0.701213 1.279125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535358 0.000000 3 C 2.542375 1.517849 0.000000 4 C 3.729179 2.512227 1.316166 0.000000 5 C 2.523693 2.950408 3.185373 3.755846 0.000000 6 C 1.513222 2.567787 3.156736 4.115355 1.316266 7 H 1.087393 2.153560 3.463946 4.598174 3.205573 8 H 2.142139 1.086757 2.131503 3.035652 4.010448 9 H 2.706764 2.206535 1.076638 2.073645 3.498114 10 H 4.581744 3.493601 2.091256 1.073323 4.421067 11 H 3.496016 4.023740 4.154331 4.596204 1.073621 12 H 2.193029 3.523908 4.123145 5.135956 2.067527 13 H 2.801169 2.626387 2.645570 2.911755 1.071467 14 H 4.126931 2.769880 2.094074 1.075042 3.982373 15 H 2.166442 1.084654 2.141017 2.664241 2.844745 16 H 1.089075 2.158397 2.745114 4.049164 3.219156 6 7 8 9 10 6 C 0.000000 7 H 2.126379 0.000000 8 H 3.473819 2.398788 0.000000 9 H 3.281272 3.709801 2.694242 0.000000 10 H 4.857626 5.523718 3.973487 2.417051 0.000000 11 H 2.085275 4.094436 5.083208 4.381674 5.134107 12 H 1.076456 2.511209 4.316396 4.070761 5.816805 13 H 2.096329 3.549411 3.697884 3.208098 3.610130 14 H 4.479781 4.842823 3.236806 3.044004 1.824433 15 H 2.797679 2.532972 1.744134 3.055053 3.727818 16 H 2.125957 1.737938 2.502326 2.487762 4.742313 11 12 13 14 15 11 H 0.000000 12 H 2.397642 0.000000 13 H 1.822537 3.039566 0.000000 14 H 4.795351 5.548312 2.996936 0.000000 15 H 3.860335 3.807994 2.327520 2.502951 0.000000 16 H 4.105499 2.493941 3.560035 4.662233 3.058669 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995972 -1.087079 -0.097548 2 6 0 -0.418489 -0.944153 0.482278 3 6 0 -1.350964 -0.167649 -0.429531 4 6 0 -2.315202 0.626414 -0.014799 5 6 0 1.355714 1.394607 0.186787 6 6 0 1.774720 0.206702 -0.195141 7 1 0 1.562733 -1.787815 0.510870 8 1 0 -0.828096 -1.939243 0.634129 9 1 0 -1.196861 -0.316371 -1.484654 10 1 0 -2.967096 1.131300 -0.701929 11 1 0 1.978586 2.263066 0.084456 12 1 0 2.758478 0.108333 -0.620937 13 1 0 0.376678 1.556612 0.590870 14 1 0 -2.492067 0.808768 1.029797 15 1 0 -0.381202 -0.467032 1.455643 16 1 0 0.938341 -1.530672 -1.090517 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7744195 2.4395356 1.9024725 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 221.9363315420 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) = -231.688659970 A.U. after 12 cycles Convg = 0.9504D-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 0.001080911 0.002737097 -0.000943526 2 6 -0.000086905 -0.004572414 -0.000971559 3 6 -0.000763984 0.000255341 0.002357682 4 6 0.000421598 -0.000368844 -0.000312441 5 6 0.000068746 0.000635416 -0.001030367 6 6 -0.000094384 -0.000155145 -0.000254480 7 1 -0.000476666 0.000003804 -0.000521793 8 1 0.001157050 -0.000057083 0.000409410 9 1 -0.000074973 -0.000608519 0.000565728 10 1 0.000003779 0.000099349 -0.000078335 11 1 -0.000094276 0.000261475 0.000067536 12 1 -0.000324365 0.000402653 0.000125113 13 1 0.000045763 0.001489443 -0.000717155 14 1 -0.000083414 -0.000153885 0.000343562 15 1 -0.000000990 0.001015458 0.000804467 16 1 -0.000777891 -0.000984145 0.000156159 ------------------------------------------------------------------- Cartesian Forces: Max 0.004572414 RMS 0.001008726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009490717 RMS 0.001925811 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.63D-04 DEPred=-3.60D-04 R= 1.29D+00 SS= 1.41D+00 RLast= 4.63D-01 DXNew= 4.5302D-01 1.3884D+00 Trust test= 1.29D+00 RLast= 4.63D-01 DXMaxT set to 4.53D-01 ITU= 1 1 -1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.00411 0.00893 0.01741 0.01795 Eigenvalues --- 0.03194 0.03244 0.03290 0.03391 0.03872 Eigenvalues --- 0.04043 0.05164 0.05355 0.08427 0.09744 Eigenvalues --- 0.13111 0.14096 0.15814 0.15946 0.15995 Eigenvalues --- 0.16001 0.16023 0.16767 0.19629 0.21391 Eigenvalues --- 0.22072 0.22778 0.24288 0.30530 0.34006 Eigenvalues --- 0.35083 0.35192 0.35320 0.35478 0.36379 Eigenvalues --- 0.36412 0.36655 0.36798 0.36818 0.37018 Eigenvalues --- 0.63007 0.63575 RFO step: Lambda=-1.70896734D-03 EMin= 1.27039437D-03 Quartic linear search produced a step of 0.53098. Iteration 1 RMS(Cart)= 0.10862404 RMS(Int)= 0.00253744 Iteration 2 RMS(Cart)= 0.00386524 RMS(Int)= 0.00015128 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00015117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90141 0.00401 0.00075 0.02323 0.02398 2.92539 R2 2.85958 0.00270 0.00134 0.00872 0.01006 2.86963 R3 2.05487 -0.00009 -0.00012 -0.00047 -0.00059 2.05428 R4 2.05805 -0.00066 0.00034 -0.00297 -0.00263 2.05543 R5 2.86832 -0.00110 -0.00138 -0.00983 -0.01121 2.85711 R6 2.05367 0.00035 0.00038 0.00171 0.00210 2.05577 R7 2.04970 -0.00028 -0.00017 -0.00121 -0.00138 2.04832 R8 2.48719 0.00023 -0.00003 -0.00001 -0.00005 2.48715 R9 2.03455 -0.00014 0.00053 0.00081 0.00133 2.03588 R10 2.02829 -0.00003 -0.00001 -0.00021 -0.00022 2.02806 R11 2.03154 0.00009 -0.00009 0.00010 0.00000 2.03154 R12 2.48738 0.00034 0.00016 0.00046 0.00062 2.48800 R13 2.02885 0.00006 0.00003 0.00008 0.00012 2.02896 R14 2.02478 -0.00139 -0.00098 -0.00476 -0.00574 2.01904 R15 2.03421 0.00022 -0.00025 0.00049 0.00024 2.03445 A1 2.00300 0.00949 0.00440 0.05154 0.05596 2.05896 A2 1.90589 -0.00236 -0.00054 -0.01684 -0.01726 1.88863 A3 1.91080 -0.00370 -0.00012 -0.01678 -0.01731 1.89349 A4 1.89528 -0.00377 -0.00052 -0.02149 -0.02182 1.87346 A5 1.89302 -0.00175 -0.00214 -0.00068 -0.00295 1.89007 A6 1.84964 0.00155 -0.00153 0.00064 -0.00122 1.84843 A7 1.96787 0.00367 0.00128 0.01887 0.01979 1.98767 A8 1.89100 -0.00131 -0.00192 -0.02421 -0.02605 1.86495 A9 1.92642 -0.00165 0.00434 0.00447 0.00825 1.93467 A10 1.89739 -0.00208 -0.00286 -0.02176 -0.02448 1.87291 A11 1.91258 0.00044 -0.00040 0.01908 0.01821 1.93079 A12 1.86538 0.00076 -0.00065 0.00161 0.00114 1.86652 A13 2.17660 0.00057 0.00123 0.00647 0.00752 2.18413 A14 2.01542 -0.00008 -0.00205 -0.00442 -0.00665 2.00878 A15 2.09095 -0.00050 0.00072 -0.00256 -0.00203 2.08892 A16 2.12590 0.00000 0.00034 0.00043 0.00075 2.12664 A17 2.12828 -0.00006 -0.00043 -0.00123 -0.00168 2.12660 A18 2.02901 0.00006 0.00010 0.00083 0.00091 2.02992 A19 2.11494 -0.00079 -0.00071 -0.00557 -0.00637 2.10857 A20 2.13738 0.00121 0.00081 0.00957 0.01029 2.14767 A21 2.03058 -0.00041 -0.00008 -0.00347 -0.00364 2.02694 A22 2.20071 0.00603 0.00179 0.03272 0.03442 2.23513 A23 2.00170 -0.00307 -0.00071 -0.01806 -0.01885 1.98285 A24 2.08078 -0.00297 -0.00108 -0.01467 -0.01584 2.06494 D1 1.17614 0.00193 0.00800 0.07554 0.08362 1.25976 D2 -3.00619 0.00073 0.00391 0.04366 0.04757 -2.95862 D3 -0.96921 -0.00004 0.00444 0.03399 0.03834 -0.93087 D4 -2.97479 0.00186 0.00999 0.07077 0.08074 -2.89405 D5 -0.87394 0.00067 0.00590 0.03889 0.04469 -0.82925 D6 1.16304 -0.00011 0.00643 0.02922 0.03547 1.19851 D7 -0.95691 0.00033 0.00779 0.05279 0.06076 -0.89615 D8 1.14394 -0.00086 0.00370 0.02091 0.02471 1.16865 D9 -3.10227 -0.00163 0.00422 0.01124 0.01549 -3.08678 D10 0.02178 0.00053 -0.00712 0.00260 -0.00472 0.01706 D11 -3.12024 0.00001 -0.00750 -0.02201 -0.02970 3.13324 D12 -2.11621 -0.00010 -0.00906 0.00516 -0.00381 -2.12003 D13 1.02496 -0.00062 -0.00944 -0.01944 -0.02880 0.99615 D14 2.16443 0.00096 -0.00585 0.01600 0.01026 2.17469 D15 -0.97759 0.00045 -0.00624 -0.00860 -0.01473 -0.99232 D16 -2.55148 -0.00061 0.09250 -0.03990 0.05246 -2.49902 D17 0.61255 -0.00028 0.10000 -0.01323 0.08659 0.69914 D18 1.63453 0.00013 0.09605 -0.00662 0.08941 1.72394 D19 -1.48463 0.00046 0.10355 0.02005 0.12353 -1.36109 D20 -0.39841 0.00016 0.09869 -0.00683 0.09208 -0.30633 D21 2.76562 0.00049 0.10618 0.01984 0.12621 2.89183 D22 -3.10923 0.00007 0.00583 0.00909 0.01494 -3.09429 D23 0.03638 -0.00015 0.00475 -0.00194 0.00284 0.03922 D24 0.00902 -0.00027 -0.00198 -0.01868 -0.02068 -0.01166 D25 -3.12856 -0.00049 -0.00306 -0.02970 -0.03279 3.12184 D26 3.13682 -0.00045 -0.00111 -0.02179 -0.02290 3.11392 D27 -0.00433 0.00008 -0.00071 0.00382 0.00311 -0.00122 D28 -0.03160 0.00008 -0.00051 0.00228 0.00177 -0.02983 D29 3.11044 0.00062 -0.00012 0.02789 0.02778 3.13821 Item Value Threshold Converged? Maximum Force 0.009491 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.395268 0.001800 NO RMS Displacement 0.108522 0.001200 NO Predicted change in Energy=-9.921677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257257 0.703538 0.875699 2 6 0 -0.358681 -0.708631 1.026877 3 6 0 0.458625 -1.805193 0.382320 4 6 0 -0.037301 -2.855097 -0.237349 5 6 0 -0.308032 0.879123 -1.605087 6 6 0 0.213646 1.356599 -0.494551 7 1 0 -0.248644 1.370813 1.568914 8 1 0 -0.402123 -0.921316 2.092866 9 1 0 1.525025 -1.711633 0.503592 10 1 0 0.592743 -3.625069 -0.639786 11 1 0 -0.295924 1.455746 -2.510709 12 1 0 0.653412 2.338983 -0.518170 13 1 0 -0.760608 -0.086664 -1.668099 14 1 0 -1.096233 -2.992429 -0.361934 15 1 0 -1.378284 -0.726139 0.659454 16 1 0 1.293976 0.664455 1.202418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548050 0.000000 3 C 2.564703 1.511916 0.000000 4 C 3.740257 2.511746 1.316142 0.000000 5 C 2.550427 3.074210 3.426821 3.986026 0.000000 6 C 1.518544 2.628208 3.290265 4.226997 1.316594 7 H 1.087079 2.151744 3.463415 4.600605 3.212408 8 H 2.134579 1.087866 2.109049 3.050000 4.114035 9 H 2.752953 2.197314 1.077344 2.073009 3.810333 10 H 4.598487 3.491216 2.091564 1.073205 4.693714 11 H 3.512774 4.147648 4.424103 4.880412 1.073682 12 H 2.185061 3.563630 4.245353 5.247325 2.058386 13 H 2.851556 2.794867 2.940083 3.199131 1.068429 14 H 4.125995 2.772816 2.093090 1.075043 4.141932 15 H 2.183056 1.083926 2.148347 2.671133 2.974971 16 H 1.087685 2.155796 2.733045 4.028954 3.239536 6 7 8 9 10 6 C 0.000000 7 H 2.114664 0.000000 8 H 3.501827 2.356255 0.000000 9 H 3.482822 3.712450 2.619979 0.000000 10 H 4.998182 5.526765 3.970822 2.416133 0.000000 11 H 2.081918 4.080781 5.182143 4.736471 5.486781 12 H 1.076584 2.471231 4.308273 4.267459 5.965601 13 H 2.099855 3.586725 3.869109 3.546954 3.925468 14 H 4.543942 4.846076 3.285930 3.043117 1.824850 15 H 2.864222 2.549591 1.745180 3.069966 3.738552 16 H 2.127412 1.735781 2.486830 2.487476 4.720748 11 12 13 14 15 11 H 0.000000 12 H 2.377300 0.000000 13 H 1.817953 3.034065 0.000000 14 H 5.004397 5.613343 3.203463 0.000000 15 H 3.997757 3.861291 2.491577 2.501770 0.000000 16 H 4.115972 2.484912 3.609066 4.640376 3.060970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.916583 -1.099438 -0.089613 2 6 0 -0.495276 -0.887650 0.508933 3 6 0 -1.445824 -0.153746 -0.409617 4 6 0 -2.350621 0.719998 -0.022133 5 6 0 1.581291 1.350949 0.152135 6 6 0 1.827819 0.109345 -0.209891 7 1 0 1.435530 -1.837347 0.516955 8 1 0 -0.914350 -1.875851 0.685820 9 1 0 -1.382095 -0.430592 -1.448830 10 1 0 -3.028193 1.179190 -0.716256 11 1 0 2.325530 2.115968 0.035319 12 1 0 2.793823 -0.118708 -0.626857 13 1 0 0.648733 1.661601 0.570908 14 1 0 -2.456630 1.007677 1.008266 15 1 0 -0.435965 -0.392757 1.471460 16 1 0 0.809781 -1.545923 -1.075668 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8481902 2.2582823 1.7970332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2878097053 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) = -231.688579757 A.U. after 13 cycles Convg = 0.1894D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300162 -0.000079582 -0.001322974 2 6 0.000574517 0.001295221 -0.000549524 3 6 0.001030152 0.000762106 -0.000016972 4 6 -0.000522291 0.000334065 -0.000424662 5 6 0.000303866 0.001228605 0.001963503 6 6 -0.001447934 -0.002626812 0.000698616 7 1 -0.000217778 0.000137719 0.000269203 8 1 -0.000480416 0.000805024 0.000354508 9 1 -0.000248279 0.000045145 -0.000923393 10 1 0.000053687 0.000085849 0.000004600 11 1 0.000329091 -0.000214454 -0.000165590 12 1 0.000799047 0.000258736 0.000625051 13 1 -0.000438274 -0.003004059 0.000774012 14 1 0.000048405 0.000213863 -0.000577432 15 1 0.000242102 0.000748627 -0.000804878 16 1 0.000274267 0.000009947 0.000095933 ------------------------------------------------------------------- Cartesian Forces: Max 0.003004059 RMS 0.000868446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010100308 RMS 0.002077774 Search for a local minimum. Step number 10 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 8 10 9 DE= 8.02D-05 DEPred=-9.92D-04 R=-8.08D-02 Trust test=-8.08D-02 RLast= 3.12D-01 DXMaxT set to 2.27D-01 ITU= -1 1 1 -1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00424 0.00905 0.01743 0.01877 Eigenvalues --- 0.03194 0.03253 0.03280 0.03452 0.03692 Eigenvalues --- 0.04206 0.05277 0.05408 0.08702 0.10004 Eigenvalues --- 0.13363 0.14228 0.15941 0.15992 0.15996 Eigenvalues --- 0.16002 0.16047 0.16915 0.21408 0.22050 Eigenvalues --- 0.22732 0.24095 0.28578 0.30574 0.35076 Eigenvalues --- 0.35110 0.35282 0.35451 0.35724 0.36377 Eigenvalues --- 0.36414 0.36657 0.36818 0.36825 0.40751 Eigenvalues --- 0.63019 0.63771 RFO step: Lambda=-7.26359163D-05 EMin= 1.23362222D-03 Quartic linear search produced a step of -0.54146. Iteration 1 RMS(Cart)= 0.06561846 RMS(Int)= 0.00127724 Iteration 2 RMS(Cart)= 0.00175351 RMS(Int)= 0.00005066 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00005064 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92539 -0.00448 -0.01299 0.00090 -0.01208 2.91331 R2 2.86963 -0.00538 -0.00545 -0.00344 -0.00888 2.86075 R3 2.05428 0.00036 0.00032 0.00045 0.00077 2.05505 R4 2.05543 0.00029 0.00142 -0.00083 0.00060 2.05602 R5 2.85711 -0.00002 0.00607 -0.00187 0.00420 2.86131 R6 2.05577 0.00021 -0.00113 0.00080 -0.00034 2.05543 R7 2.04832 0.00003 0.00074 -0.00046 0.00029 2.04861 R8 2.48715 0.00012 0.00002 0.00039 0.00042 2.48757 R9 2.03588 -0.00035 -0.00072 -0.00078 -0.00151 2.03438 R10 2.02806 -0.00003 0.00012 -0.00006 0.00006 2.02813 R11 2.03154 -0.00001 0.00000 0.00011 0.00011 2.03165 R12 2.48800 -0.00152 -0.00034 -0.00081 -0.00115 2.48685 R13 2.02896 0.00003 -0.00006 0.00012 0.00006 2.02902 R14 2.01904 0.00286 0.00311 0.00162 0.00473 2.02376 R15 2.03445 0.00055 -0.00013 0.00114 0.00101 2.03546 A1 2.05896 -0.01010 -0.03030 0.00186 -0.02846 2.03050 A2 1.88863 0.00256 0.00935 -0.00187 0.00742 1.89605 A3 1.89349 0.00308 0.00937 -0.00357 0.00597 1.89946 A4 1.87346 0.00357 0.01181 -0.00293 0.00878 1.88225 A5 1.89007 0.00280 0.00160 0.00403 0.00564 1.89571 A6 1.84843 -0.00120 0.00066 0.00267 0.00342 1.85185 A7 1.98767 -0.00301 -0.01072 0.00245 -0.00822 1.97944 A8 1.86495 0.00085 0.01411 -0.00192 0.01217 1.87712 A9 1.93467 -0.00020 -0.00447 -0.00968 -0.01397 1.92070 A10 1.87291 0.00214 0.01326 0.00180 0.01499 1.88789 A11 1.93079 0.00065 -0.00986 0.00447 -0.00537 1.92542 A12 1.86652 -0.00016 -0.00062 0.00316 0.00253 1.86905 A13 2.18413 -0.00067 -0.00407 -0.00044 -0.00456 2.17957 A14 2.00878 0.00073 0.00360 0.00264 0.00620 2.01497 A15 2.08892 -0.00003 0.00110 -0.00161 -0.00055 2.08836 A16 2.12664 -0.00019 -0.00041 -0.00060 -0.00101 2.12563 A17 2.12660 0.00020 0.00091 0.00045 0.00136 2.12795 A18 2.02992 -0.00001 -0.00049 0.00017 -0.00032 2.02960 A19 2.10857 0.00087 0.00345 -0.00006 0.00340 2.11197 A20 2.14767 -0.00158 -0.00557 -0.00074 -0.00630 2.14137 A21 2.02694 0.00070 0.00197 0.00080 0.00278 2.02972 A22 2.23513 -0.00582 -0.01864 0.00252 -0.01608 2.21905 A23 1.98285 0.00213 0.01021 -0.00374 0.00650 1.98935 A24 2.06494 0.00369 0.00858 0.00115 0.00975 2.07469 D1 1.25976 -0.00164 -0.04528 -0.01873 -0.06400 1.19576 D2 -2.95862 -0.00018 -0.02576 -0.01636 -0.04208 -3.00071 D3 -0.93087 0.00001 -0.02076 -0.01877 -0.03955 -0.97041 D4 -2.89405 -0.00199 -0.04372 -0.02288 -0.06656 -2.96060 D5 -0.82925 -0.00052 -0.02420 -0.02051 -0.04464 -0.87389 D6 1.19851 -0.00033 -0.01920 -0.02292 -0.04210 1.15640 D7 -0.89615 -0.00048 -0.03290 -0.02255 -0.05550 -0.95164 D8 1.16865 0.00098 -0.01338 -0.02017 -0.03358 1.13507 D9 -3.08678 0.00117 -0.00839 -0.02258 -0.03105 -3.11782 D10 0.01706 -0.00034 0.00255 0.01309 0.01574 0.03280 D11 3.13324 0.00013 0.01608 0.00961 0.02578 -3.12416 D12 -2.12003 0.00043 0.00207 0.01670 0.01875 -2.10128 D13 0.99615 0.00089 0.01560 0.01322 0.02879 1.02494 D14 2.17469 -0.00133 -0.00555 0.01310 0.00748 2.18216 D15 -0.99232 -0.00087 0.00798 0.00961 0.01751 -0.97481 D16 -2.49902 0.00166 -0.02841 -0.01017 -0.03849 -2.53750 D17 0.69914 0.00090 -0.04688 -0.02256 -0.06938 0.62976 D18 1.72394 0.00095 -0.04841 -0.01043 -0.05881 1.66513 D19 -1.36109 0.00019 -0.06689 -0.02282 -0.08970 -1.45079 D20 -0.30633 -0.00044 -0.04986 -0.01763 -0.06757 -0.37390 D21 2.89183 -0.00119 -0.06834 -0.03002 -0.09846 2.79337 D22 -3.09429 -0.00044 -0.00809 -0.00711 -0.01518 -3.10947 D23 0.03922 0.00012 -0.00154 -0.00451 -0.00602 0.03319 D24 -0.01166 0.00037 0.01120 0.00593 0.01711 0.00545 D25 3.12184 0.00093 0.01775 0.00853 0.02627 -3.13508 D26 3.11392 0.00059 0.01240 -0.00128 0.01112 3.12504 D27 -0.00122 0.00014 -0.00168 0.00241 0.00072 -0.00051 D28 -0.02983 -0.00030 -0.00096 -0.00306 -0.00401 -0.03384 D29 3.13821 -0.00075 -0.01504 0.00063 -0.01442 3.12379 Item Value Threshold Converged? Maximum Force 0.010100 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.234160 0.001800 NO RMS Displacement 0.065747 0.001200 NO Predicted change in Energy=-3.256349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246379 0.717629 0.906052 2 6 0 -0.360447 -0.693638 1.035620 3 6 0 0.453053 -1.764560 0.339946 4 6 0 -0.051367 -2.820681 -0.262535 5 6 0 -0.282883 0.810096 -1.571976 6 6 0 0.226052 1.333120 -0.476872 7 1 0 -0.286038 1.387766 1.576928 8 1 0 -0.404414 -0.935764 2.095103 9 1 0 1.520832 -1.633325 0.379680 10 1 0 0.574275 -3.565529 -0.715982 11 1 0 -0.256151 1.343121 -2.503656 12 1 0 0.674251 2.311258 -0.527349 13 1 0 -0.728435 -0.163476 -1.595025 14 1 0 -1.111774 -2.984963 -0.328830 15 1 0 -1.379528 -0.695355 0.665898 16 1 0 1.275050 0.691388 1.259452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541655 0.000000 3 C 2.554301 1.514139 0.000000 4 C 3.738166 2.510985 1.316364 0.000000 5 C 2.535604 3.011110 3.290274 3.866622 0.000000 6 C 1.513842 2.596027 3.211595 4.168568 1.315987 7 H 1.087486 2.151928 3.466056 4.598882 3.201454 8 H 2.138010 1.087687 2.121963 3.039081 4.063282 9 H 2.725488 2.202834 1.076547 2.072212 3.610076 10 H 4.591727 3.491357 2.091212 1.073239 4.540213 11 H 3.502839 4.084818 4.271619 4.733054 1.073713 12 H 2.185718 3.541591 4.172940 5.189744 2.064180 13 H 2.825243 2.708649 2.775518 3.048718 1.070930 14 H 4.132639 2.770629 2.094117 1.075103 4.078596 15 H 2.167434 1.084078 2.146578 2.672640 2.911544 16 H 1.088001 2.154819 2.748245 4.050982 3.233919 6 7 8 9 10 6 C 0.000000 7 H 2.117385 0.000000 8 H 3.487173 2.383550 0.000000 9 H 3.348123 3.718222 2.671299 0.000000 10 H 4.916828 5.525641 3.971863 2.414510 0.000000 11 H 2.083381 4.080938 5.134577 4.508938 5.289634 12 H 1.077119 2.490577 4.310908 4.135110 5.880664 13 H 2.097883 3.558561 3.783975 3.334534 3.747497 14 H 4.523001 4.840921 3.251926 3.042947 1.824748 15 H 2.828165 2.522913 1.746789 3.061666 3.736956 16 H 2.127684 1.738600 2.483251 2.497739 4.744973 11 12 13 14 15 11 H 0.000000 12 H 2.389295 0.000000 13 H 1.821674 3.038383 0.000000 14 H 4.918767 5.592786 3.116246 0.000000 15 H 3.932357 3.831653 2.412175 2.510673 0.000000 16 H 4.114647 2.485477 3.590653 4.662095 3.053219 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960641 -1.094867 -0.092667 2 6 0 -0.457733 -0.923433 0.486579 3 6 0 -1.390334 -0.152680 -0.423812 4 6 0 -2.335475 0.666751 -0.013866 5 6 0 1.460746 1.376433 0.175399 6 6 0 1.798109 0.161530 -0.201452 7 1 0 1.504701 -1.805571 0.525009 8 1 0 -0.873671 -1.917397 0.635226 9 1 0 -1.258194 -0.328723 -1.477615 10 1 0 -2.988668 1.166545 -0.703349 11 1 0 2.142009 2.198971 0.065078 12 1 0 2.774852 0.001172 -0.626238 13 1 0 0.500800 1.607833 0.589946 14 1 0 -2.495700 0.873489 1.028934 15 1 0 -0.406673 -0.450520 1.460730 16 1 0 0.884824 -1.548203 -1.078812 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8048909 2.3542715 1.8526279 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 220.7092429356 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) = -231.689059792 A.U. after 11 cycles Convg = 0.6068D-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 0.000362439 0.000292404 -0.000243717 2 6 -0.000206668 -0.000365588 -0.000352743 3 6 -0.000223569 0.000759665 -0.000328010 4 6 -0.000038105 0.000142034 -0.000320361 5 6 -0.000027110 -0.000012830 0.000057421 6 6 -0.000043011 -0.000244287 0.000222189 7 1 0.000019034 -0.000114775 0.000162271 8 1 0.000123113 0.000330448 0.000023602 9 1 0.000082382 -0.000339467 0.000493028 10 1 0.000013199 -0.000004482 0.000033906 11 1 -0.000020291 -0.000036789 0.000023739 12 1 -0.000014413 0.000011336 -0.000008234 13 1 0.000048391 -0.000179094 0.000107332 14 1 0.000020206 -0.000019735 0.000056898 15 1 -0.000137924 -0.000298435 0.000099656 16 1 0.000042326 0.000079597 -0.000026976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759665 RMS 0.000217076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001219268 RMS 0.000257263 Search for a local minimum. Step number 11 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 8 10 9 11 DE= -4.00D-04 DEPred=-3.26D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 9.27D-02 DXNew= 3.8094D-01 2.7822D-01 Trust test= 1.23D+00 RLast= 9.27D-02 DXMaxT set to 2.78D-01 ITU= 1 -1 1 1 -1 1 1 1 -1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00402 0.00890 0.01765 0.01895 Eigenvalues --- 0.03195 0.03258 0.03287 0.03478 0.03787 Eigenvalues --- 0.04269 0.05333 0.05407 0.08463 0.09882 Eigenvalues --- 0.13258 0.14354 0.15953 0.15982 0.15997 Eigenvalues --- 0.16001 0.16046 0.16956 0.21413 0.22040 Eigenvalues --- 0.22762 0.24376 0.29413 0.30794 0.35090 Eigenvalues --- 0.35156 0.35290 0.35457 0.36058 0.36382 Eigenvalues --- 0.36421 0.36658 0.36818 0.36830 0.43313 Eigenvalues --- 0.63020 0.63829 RFO step: Lambda=-2.34565220D-04 EMin= 1.20127060D-03 Quartic linear search produced a step of -0.05559. Iteration 1 RMS(Cart)= 0.07968633 RMS(Int)= 0.00402069 Iteration 2 RMS(Cart)= 0.00536846 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00001273 RMS(Int)= 0.00000646 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91331 -0.00007 -0.00066 0.00494 0.00427 2.91758 R2 2.86075 -0.00055 -0.00007 -0.00165 -0.00171 2.85904 R3 2.05505 0.00002 -0.00001 0.00000 -0.00001 2.05504 R4 2.05602 0.00003 0.00011 -0.00061 -0.00050 2.05553 R5 2.86131 -0.00043 0.00039 -0.00747 -0.00708 2.85422 R6 2.05543 -0.00006 -0.00010 0.00128 0.00118 2.05661 R7 2.04861 0.00010 0.00006 -0.00018 -0.00012 2.04849 R8 2.48757 0.00001 -0.00002 -0.00007 -0.00009 2.48747 R9 2.03438 0.00006 0.00001 0.00104 0.00105 2.03543 R10 2.02813 0.00000 0.00001 -0.00008 -0.00007 2.02805 R11 2.03165 -0.00002 -0.00001 -0.00022 -0.00022 2.03143 R12 2.48685 -0.00007 0.00003 -0.00074 -0.00071 2.48615 R13 2.02902 -0.00004 -0.00001 0.00000 -0.00001 2.02901 R14 2.02376 0.00014 0.00006 -0.00059 -0.00053 2.02323 R15 2.03546 0.00000 -0.00007 0.00029 0.00022 2.03568 A1 2.03050 -0.00122 -0.00153 0.00229 0.00076 2.03125 A2 1.89605 0.00015 0.00055 -0.00469 -0.00415 1.89190 A3 1.89946 0.00049 0.00063 -0.00174 -0.00111 1.89835 A4 1.88225 0.00054 0.00072 -0.00080 -0.00008 1.88217 A5 1.89571 0.00029 -0.00015 0.00360 0.00345 1.89916 A6 1.85185 -0.00018 -0.00012 0.00130 0.00118 1.85303 A7 1.97944 -0.00050 -0.00064 0.00130 0.00064 1.98009 A8 1.87712 -0.00001 0.00077 -0.00697 -0.00620 1.87092 A9 1.92070 0.00026 0.00032 0.00281 0.00313 1.92383 A10 1.88789 0.00032 0.00053 -0.00420 -0.00369 1.88420 A11 1.92542 0.00002 -0.00071 0.00454 0.00382 1.92924 A12 1.86905 -0.00008 -0.00020 0.00211 0.00192 1.87097 A13 2.17957 0.00001 -0.00016 0.00386 0.00367 2.18324 A14 2.01497 0.00003 0.00002 -0.00365 -0.00365 2.01132 A15 2.08836 -0.00005 0.00014 -0.00048 -0.00036 2.08800 A16 2.12563 -0.00002 0.00001 0.00045 0.00046 2.12610 A17 2.12795 0.00000 0.00002 -0.00093 -0.00092 2.12704 A18 2.02960 0.00002 -0.00003 0.00049 0.00045 2.03005 A19 2.11197 0.00013 0.00016 0.00050 0.00067 2.11264 A20 2.14137 -0.00020 -0.00022 -0.00127 -0.00150 2.13987 A21 2.02972 0.00007 0.00005 0.00072 0.00076 2.03048 A22 2.21905 -0.00069 -0.00102 0.00061 -0.00041 2.21864 A23 1.98935 0.00036 0.00069 -0.00083 -0.00014 1.98921 A24 2.07469 0.00033 0.00034 0.00020 0.00054 2.07523 D1 1.19576 -0.00009 -0.00109 0.02943 0.02834 1.22410 D2 -3.00071 0.00000 -0.00030 0.02026 0.01996 -2.98075 D3 -0.97041 0.00005 0.00007 0.02035 0.02041 -0.95001 D4 -2.96060 -0.00012 -0.00079 0.02628 0.02549 -2.93511 D5 -0.87389 -0.00003 0.00000 0.01710 0.01711 -0.85678 D6 1.15640 0.00001 0.00037 0.01719 0.01756 1.17396 D7 -0.95164 0.00001 -0.00029 0.02438 0.02409 -0.92756 D8 1.13507 0.00010 0.00049 0.01521 0.01571 1.15078 D9 -3.11782 0.00014 0.00086 0.01530 0.01616 -3.10166 D10 0.03280 -0.00014 -0.00061 -0.01715 -0.01776 0.01504 D11 -3.12416 -0.00013 0.00022 -0.01880 -0.01858 3.14044 D12 -2.10128 0.00009 -0.00083 -0.01195 -0.01278 -2.11406 D13 1.02494 0.00010 0.00000 -0.01360 -0.01360 1.01134 D14 2.18216 -0.00014 -0.00099 -0.01489 -0.01588 2.16628 D15 -0.97481 -0.00012 -0.00015 -0.01654 -0.01670 -0.99150 D16 -2.53750 0.00016 -0.00078 0.14577 0.14500 -2.39251 D17 0.62976 0.00028 -0.00096 0.15861 0.15765 0.78741 D18 1.66513 0.00026 -0.00170 0.15655 0.15485 1.81998 D19 -1.45079 0.00038 -0.00188 0.16939 0.16750 -1.28329 D20 -0.37390 0.00016 -0.00136 0.15393 0.15257 -0.22133 D21 2.79337 0.00028 -0.00154 0.16677 0.16523 2.95859 D22 -3.10947 0.00009 0.00001 0.00579 0.00581 -3.10366 D23 0.03319 0.00001 0.00018 0.00400 0.00418 0.03737 D24 0.00545 -0.00004 0.00020 -0.00760 -0.00740 -0.00195 D25 -3.13508 -0.00011 0.00036 -0.00939 -0.00903 3.13908 D26 3.12504 0.00000 0.00065 0.00008 0.00074 3.12578 D27 -0.00051 -0.00002 -0.00021 0.00181 0.00160 0.00109 D28 -0.03384 -0.00007 0.00012 -0.00353 -0.00341 -0.03725 D29 3.12379 -0.00009 -0.00074 -0.00180 -0.00255 3.12125 Item Value Threshold Converged? Maximum Force 0.001219 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.344214 0.001800 NO RMS Displacement 0.079921 0.001200 NO Predicted change in Energy=-1.517643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.260581 0.717471 0.898439 2 6 0 -0.350313 -0.691161 1.060434 3 6 0 0.459143 -1.777754 0.393068 4 6 0 -0.041526 -2.765600 -0.318391 5 6 0 -0.311915 0.775513 -1.569557 6 6 0 0.209642 1.316764 -0.489807 7 1 0 -0.256601 1.395555 1.573229 8 1 0 -0.385512 -0.905911 2.126767 9 1 0 1.521791 -1.728216 0.561831 10 1 0 0.581234 -3.530293 -0.741681 11 1 0 -0.307130 1.297134 -2.508033 12 1 0 0.645086 2.299674 -0.558474 13 1 0 -0.743387 -0.204338 -1.572915 14 1 0 -1.096331 -2.851378 -0.507129 15 1 0 -1.371780 -0.700678 0.697660 16 1 0 1.295873 0.690302 1.231015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543917 0.000000 3 C 2.553620 1.510391 0.000000 4 C 3.701855 2.509941 1.316314 0.000000 5 C 2.534192 3.011554 3.311435 3.765370 0.000000 6 C 1.512936 2.597799 3.227656 4.093674 1.315612 7 H 1.087482 2.150844 3.460486 4.575992 3.203845 8 H 2.135789 1.088312 2.116427 3.091208 4.061455 9 H 2.772244 2.197467 1.077105 2.072418 3.764831 10 H 4.564681 3.489421 2.091400 1.073200 4.474713 11 H 3.501765 4.085234 4.296336 4.622865 1.073708 12 H 2.184904 3.543554 4.191113 5.117234 2.064270 13 H 2.822282 2.706664 2.790485 2.937091 1.070647 14 H 4.068602 2.771342 2.093448 1.074985 3.859845 15 H 2.171650 1.084016 2.145961 2.658164 2.905637 16 H 1.087737 2.155798 2.737439 4.016535 3.230394 6 7 8 9 10 6 C 0.000000 7 H 2.116532 0.000000 8 H 3.484388 2.370606 0.000000 9 H 3.478445 3.734106 2.600580 0.000000 10 H 4.867801 5.506792 4.006241 2.414803 0.000000 11 H 2.083428 4.082762 5.132341 4.682067 5.216631 12 H 1.077237 2.484880 4.306789 4.271720 5.833195 13 H 2.096458 3.562982 3.782582 3.465598 3.675261 14 H 4.367983 4.803070 3.350749 3.042817 1.824873 15 H 2.825075 2.530700 1.748483 3.073603 3.727289 16 H 2.129221 1.739157 2.485423 2.519538 4.713349 11 12 13 14 15 11 H 0.000000 12 H 2.390101 0.000000 13 H 1.821863 3.037602 0.000000 14 H 4.672966 5.437694 2.875290 0.000000 15 H 3.924436 3.827236 2.407642 2.480504 0.000000 16 H 4.113191 2.493165 3.580639 4.613814 3.055432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958927 -1.093360 -0.093184 2 6 0 -0.455788 -0.936644 0.504897 3 6 0 -1.416176 -0.208995 -0.405851 4 6 0 -2.269450 0.716657 -0.021437 5 6 0 1.432086 1.383711 0.156552 6 6 0 1.783169 0.169951 -0.210001 7 1 0 1.514847 -1.798318 0.520497 8 1 0 -0.846686 -1.938277 0.673284 9 1 0 -1.397628 -0.521206 -1.436548 10 1 0 -2.953217 1.176478 -0.709031 11 1 0 2.104047 2.213155 0.041053 12 1 0 2.762848 0.016038 -0.630691 13 1 0 0.467524 1.606980 0.564054 14 1 0 -2.320378 1.053411 0.998169 15 1 0 -0.402341 -0.446903 1.470499 16 1 0 0.874369 -1.549276 -1.077137 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6659301 2.4171970 1.8746797 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 221.0332913956 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) = -231.689137575 A.U. after 12 cycles Convg = 0.7226D-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 -0.000473069 -0.000486105 0.000044480 2 6 -0.000029026 0.000569669 0.000691301 3 6 0.000338454 -0.000552828 0.000043953 4 6 0.000124164 -0.000007767 0.000028915 5 6 0.000048700 -0.000076796 -0.000247516 6 6 0.000239905 0.000169242 0.000249361 7 1 0.000198383 0.000087142 0.000116384 8 1 -0.000400824 0.000060027 -0.000310695 9 1 -0.000128580 0.000054210 -0.000215581 10 1 0.000010403 0.000073792 -0.000141836 11 1 -0.000106228 0.000011072 0.000056941 12 1 0.000021585 -0.000068940 -0.000061190 13 1 -0.000050789 0.000090403 -0.000113275 14 1 -0.000049257 -0.000144304 0.000104708 15 1 0.000066413 -0.000064661 -0.000101810 16 1 0.000189766 0.000285845 -0.000144139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691301 RMS 0.000231545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000652686 RMS 0.000165097 Search for a local minimum. Step number 12 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 10 9 11 12 DE= -7.78D-05 DEPred=-1.52D-04 R= 5.13D-01 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 4.6790D-01 1.1789D+00 Trust test= 5.13D-01 RLast= 3.93D-01 DXMaxT set to 4.68D-01 ITU= 1 1 -1 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00206 0.00402 0.00916 0.01771 0.01924 Eigenvalues --- 0.03204 0.03262 0.03304 0.03480 0.03778 Eigenvalues --- 0.04311 0.05346 0.05424 0.08448 0.09855 Eigenvalues --- 0.13259 0.14481 0.15914 0.15968 0.15999 Eigenvalues --- 0.16001 0.16052 0.16945 0.21423 0.22138 Eigenvalues --- 0.22786 0.24449 0.28810 0.30774 0.35119 Eigenvalues --- 0.35163 0.35286 0.35462 0.35948 0.36373 Eigenvalues --- 0.36424 0.36657 0.36818 0.36829 0.42550 Eigenvalues --- 0.63015 0.63903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-6.46478002D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67112 0.32888 Iteration 1 RMS(Cart)= 0.02295548 RMS(Int)= 0.00031514 Iteration 2 RMS(Cart)= 0.00040487 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91758 0.00005 -0.00141 -0.00031 -0.00172 2.91586 R2 2.85904 0.00015 0.00056 0.00013 0.00070 2.85973 R3 2.05504 0.00003 0.00000 0.00001 0.00001 2.05506 R4 2.05553 0.00013 0.00016 0.00038 0.00054 2.05607 R5 2.85422 0.00065 0.00233 0.00125 0.00358 2.85781 R6 2.05661 -0.00030 -0.00039 -0.00068 -0.00106 2.05555 R7 2.04849 -0.00003 0.00004 0.00004 0.00008 2.04857 R8 2.48747 0.00003 0.00003 0.00000 0.00003 2.48751 R9 2.03543 -0.00016 -0.00035 -0.00021 -0.00056 2.03488 R10 2.02805 0.00001 0.00002 0.00001 0.00003 2.02809 R11 2.03143 0.00004 0.00007 0.00006 0.00013 2.03156 R12 2.48615 0.00028 0.00023 0.00035 0.00059 2.48673 R13 2.02901 -0.00004 0.00000 -0.00013 -0.00012 2.02889 R14 2.02323 -0.00006 0.00018 -0.00007 0.00010 2.02333 R15 2.03568 -0.00005 -0.00007 -0.00019 -0.00026 2.03542 A1 2.03125 0.00043 -0.00025 -0.00036 -0.00061 2.03065 A2 1.89190 -0.00001 0.00136 0.00106 0.00243 1.89433 A3 1.89835 0.00009 0.00036 0.00155 0.00192 1.90027 A4 1.88217 -0.00015 0.00003 0.00072 0.00075 1.88291 A5 1.89916 -0.00035 -0.00113 -0.00181 -0.00294 1.89621 A6 1.85303 -0.00005 -0.00039 -0.00128 -0.00167 1.85136 A7 1.98009 -0.00017 -0.00021 -0.00129 -0.00150 1.97859 A8 1.87092 0.00005 0.00204 0.00079 0.00283 1.87375 A9 1.92383 0.00014 -0.00103 0.00106 0.00003 1.92385 A10 1.88420 0.00013 0.00121 0.00178 0.00300 1.88720 A11 1.92924 -0.00003 -0.00126 -0.00103 -0.00229 1.92696 A12 1.87097 -0.00012 -0.00063 -0.00124 -0.00188 1.86910 A13 2.18324 0.00020 -0.00121 0.00074 -0.00047 2.18277 A14 2.01132 -0.00003 0.00120 -0.00014 0.00106 2.01238 A15 2.08800 -0.00016 0.00012 -0.00052 -0.00040 2.08760 A16 2.12610 -0.00002 -0.00015 -0.00007 -0.00022 2.12587 A17 2.12704 0.00007 0.00030 0.00025 0.00056 2.12759 A18 2.03005 -0.00005 -0.00015 -0.00018 -0.00033 2.02972 A19 2.11264 -0.00006 -0.00022 -0.00004 -0.00026 2.11238 A20 2.13987 0.00016 0.00049 0.00045 0.00094 2.14082 A21 2.03048 -0.00010 -0.00025 -0.00038 -0.00063 2.02985 A22 2.21864 0.00037 0.00014 0.00002 0.00015 2.21879 A23 1.98921 -0.00013 0.00005 0.00044 0.00048 1.98969 A24 2.07523 -0.00024 -0.00018 -0.00045 -0.00063 2.07461 D1 1.22410 -0.00003 -0.00932 0.00801 -0.00131 1.22279 D2 -2.98075 0.00006 -0.00656 0.00998 0.00341 -2.97733 D3 -0.95001 0.00002 -0.00671 0.00951 0.00280 -0.94721 D4 -2.93511 0.00006 -0.00838 0.00954 0.00116 -2.93396 D5 -0.85678 0.00015 -0.00563 0.01151 0.00589 -0.85089 D6 1.17396 0.00011 -0.00577 0.01104 0.00527 1.17923 D7 -0.92756 0.00004 -0.00792 0.00941 0.00149 -0.92606 D8 1.15078 0.00013 -0.00517 0.01139 0.00622 1.15700 D9 -3.10166 0.00010 -0.00531 0.01092 0.00560 -3.09606 D10 0.01504 0.00006 0.00584 -0.00108 0.00476 0.01981 D11 3.14044 0.00003 0.00611 -0.00086 0.00525 -3.13749 D12 -2.11406 -0.00010 0.00420 -0.00279 0.00141 -2.11265 D13 1.01134 -0.00013 0.00447 -0.00257 0.00190 1.01324 D14 2.16628 0.00022 0.00522 -0.00074 0.00448 2.17076 D15 -0.99150 0.00019 0.00549 -0.00052 0.00497 -0.98654 D16 -2.39251 -0.00007 -0.04769 0.00623 -0.04145 -2.43396 D17 0.78741 -0.00018 -0.05185 0.00401 -0.04784 0.73957 D18 1.81998 -0.00012 -0.05093 0.00483 -0.04609 1.77388 D19 -1.28329 -0.00023 -0.05509 0.00260 -0.05248 -1.33577 D20 -0.22133 -0.00003 -0.05018 0.00586 -0.04432 -0.26565 D21 2.95859 -0.00014 -0.05434 0.00363 -0.05071 2.90788 D22 -3.10366 -0.00019 -0.00191 -0.00400 -0.00591 -3.10957 D23 0.03737 -0.00020 -0.00137 -0.00429 -0.00566 0.03171 D24 -0.00195 -0.00008 0.00243 -0.00167 0.00076 -0.00119 D25 3.13908 -0.00009 0.00297 -0.00196 0.00101 3.14009 D26 3.12578 -0.00011 -0.00024 -0.00141 -0.00165 3.12413 D27 0.00109 -0.00008 -0.00053 -0.00165 -0.00217 -0.00108 D28 -0.03725 0.00003 0.00112 0.00005 0.00117 -0.03608 D29 3.12125 0.00006 0.00084 -0.00019 0.00065 3.12190 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.094581 0.001800 NO RMS Displacement 0.022955 0.001200 NO Predicted change in Energy=-2.513405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.258181 0.716500 0.900214 2 6 0 -0.354821 -0.691317 1.052368 3 6 0 0.458348 -1.775293 0.380978 4 6 0 -0.042502 -2.783435 -0.301318 5 6 0 -0.306730 0.787715 -1.569907 6 6 0 0.214608 1.321764 -0.486094 7 1 0 -0.258437 1.393482 1.576554 8 1 0 -0.400185 -0.912243 2.116478 9 1 0 1.524132 -1.701221 0.515651 10 1 0 0.583491 -3.540859 -0.732872 11 1 0 -0.297463 1.313994 -2.505671 12 1 0 0.655830 2.302253 -0.550123 13 1 0 -0.744694 -0.189271 -1.579375 14 1 0 -1.100427 -2.894247 -0.457079 15 1 0 -1.373529 -0.698629 0.681743 16 1 0 1.293053 0.687892 1.234909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543008 0.000000 3 C 2.553176 1.512287 0.000000 4 C 3.712632 2.511367 1.316332 0.000000 5 C 2.534896 3.011009 3.310636 3.798980 0.000000 6 C 1.513305 2.596846 3.225365 4.117391 1.315923 7 H 1.087490 2.151848 3.461837 4.584721 3.204606 8 H 2.136715 1.087749 2.119881 3.078154 4.060545 9 H 2.756065 2.199644 1.076810 2.071948 3.727789 10 H 4.571422 3.491045 2.091302 1.073218 4.497741 11 H 3.502255 4.084630 4.295077 4.659733 1.073643 12 H 2.185456 3.542719 4.187163 5.139436 2.064052 13 H 2.823923 2.707419 2.793879 2.975935 1.070703 14 H 4.089689 2.772590 2.093843 1.075057 3.927491 15 H 2.170898 1.084059 2.146029 2.661665 2.901242 16 H 1.088025 2.156624 2.737373 4.024153 3.230521 6 7 8 9 10 6 C 0.000000 7 H 2.117411 0.000000 8 H 3.484557 2.372336 0.000000 9 H 3.443368 3.725621 2.624525 0.000000 10 H 4.882834 5.512713 3.999504 2.414101 0.000000 11 H 2.083499 4.083185 5.131369 4.640918 5.242947 12 H 1.077097 2.486866 4.308007 4.232922 5.846417 13 H 2.097319 3.563908 3.781627 3.438415 3.703213 14 H 4.416436 4.819671 3.322932 3.042668 1.824760 15 H 2.822766 2.533978 1.746853 3.070704 3.729522 16 H 2.127601 1.738303 2.490914 2.505711 4.717835 11 12 13 14 15 11 H 0.000000 12 H 2.389475 0.000000 13 H 1.821496 3.037848 0.000000 14 H 4.748766 5.486047 2.950083 0.000000 15 H 3.920227 3.826368 2.401569 2.488421 0.000000 16 H 4.112625 2.489690 3.583576 4.628530 3.055993 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958030 -1.093811 -0.093009 2 6 0 -0.455695 -0.930211 0.503221 3 6 0 -1.410733 -0.195638 -0.410735 4 6 0 -2.289998 0.703061 -0.020913 5 6 0 1.443534 1.381118 0.161370 6 6 0 1.787913 0.166307 -0.209154 7 1 0 1.511230 -1.802808 0.518487 8 1 0 -0.852559 -1.928151 0.675882 9 1 0 -1.359720 -0.474420 -1.449579 10 1 0 -2.963615 1.172291 -0.712188 11 1 0 2.119777 2.207172 0.047178 12 1 0 2.765469 0.009549 -0.633358 13 1 0 0.481801 1.608748 0.573267 14 1 0 -2.373674 1.007600 1.006706 15 1 0 -0.401166 -0.437795 1.467449 16 1 0 0.874150 -1.547143 -1.078530 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7062424 2.3950984 1.8672173 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 220.8953964984 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) = -231.689159525 A.U. after 10 cycles Convg = 0.7920D-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 0.000064792 0.000050427 -0.000134587 2 6 0.000008149 -0.000168382 0.000059222 3 6 -0.000016581 0.000164508 -0.000013879 4 6 -0.000042924 0.000054308 -0.000020627 5 6 0.000033467 0.000090054 0.000082307 6 6 -0.000103190 -0.000136211 -0.000008046 7 1 -0.000010799 0.000008712 0.000009798 8 1 0.000007846 0.000003875 0.000016487 9 1 0.000003015 -0.000017169 0.000035286 10 1 0.000007374 -0.000008078 0.000020377 11 1 0.000016354 -0.000000318 -0.000011279 12 1 0.000022074 0.000030636 0.000014218 13 1 -0.000009112 -0.000055299 0.000009997 14 1 0.000003487 -0.000010571 -0.000001925 15 1 0.000023316 0.000018766 -0.000049485 16 1 -0.000007267 -0.000025258 -0.000007866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168382 RMS 0.000055341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000164243 RMS 0.000038264 Search for a local minimum. Step number 13 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 10 9 11 12 13 DE= -2.19D-05 DEPred=-2.51D-05 R= 8.73D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 7.8691D-01 3.5281D-01 Trust test= 8.73D-01 RLast= 1.18D-01 DXMaxT set to 4.68D-01 ITU= 1 1 1 -1 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00230 0.00387 0.00892 0.01782 0.01940 Eigenvalues --- 0.03215 0.03246 0.03308 0.03475 0.03782 Eigenvalues --- 0.04272 0.05406 0.05417 0.08451 0.09854 Eigenvalues --- 0.13252 0.14646 0.15900 0.15965 0.15990 Eigenvalues --- 0.16004 0.16061 0.16964 0.21444 0.21902 Eigenvalues --- 0.22766 0.24610 0.29313 0.31139 0.35110 Eigenvalues --- 0.35168 0.35284 0.35463 0.36064 0.36369 Eigenvalues --- 0.36435 0.36658 0.36819 0.36831 0.43361 Eigenvalues --- 0.63013 0.64103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.27769689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03300 0.02534 -0.05835 Iteration 1 RMS(Cart)= 0.00430013 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91586 -0.00003 0.00019 0.00004 0.00024 2.91610 R2 2.85973 -0.00011 -0.00008 -0.00017 -0.00024 2.85949 R3 2.05506 0.00002 0.00000 0.00004 0.00004 2.05509 R4 2.05607 -0.00001 -0.00001 -0.00004 -0.00005 2.05602 R5 2.85781 -0.00016 -0.00030 -0.00043 -0.00072 2.85708 R6 2.05555 0.00002 0.00003 0.00002 0.00006 2.05560 R7 2.04857 -0.00001 0.00000 -0.00004 -0.00004 2.04853 R8 2.48751 -0.00001 0.00000 -0.00003 -0.00003 2.48748 R9 2.03488 0.00001 0.00004 0.00000 0.00005 2.03492 R10 2.02809 0.00000 0.00000 0.00001 0.00000 2.02809 R11 2.03156 0.00000 -0.00001 0.00000 -0.00001 2.03155 R12 2.48673 -0.00010 -0.00002 -0.00012 -0.00014 2.48659 R13 2.02889 0.00001 0.00000 0.00002 0.00002 2.02891 R14 2.02333 0.00005 -0.00003 0.00011 0.00008 2.02341 R15 2.03542 0.00004 0.00000 0.00009 0.00009 2.03551 A1 2.03065 -0.00008 0.00002 0.00001 0.00003 2.03068 A2 1.89433 0.00002 -0.00016 0.00008 -0.00008 1.89425 A3 1.90027 0.00001 0.00000 -0.00020 -0.00020 1.90007 A4 1.88291 0.00002 0.00002 -0.00007 -0.00005 1.88286 A5 1.89621 0.00004 0.00010 0.00007 0.00018 1.89639 A6 1.85136 0.00000 0.00001 0.00013 0.00014 1.85150 A7 1.97859 -0.00012 -0.00001 -0.00058 -0.00060 1.97799 A8 1.87375 0.00005 -0.00027 0.00059 0.00032 1.87407 A9 1.92385 -0.00001 0.00018 -0.00050 -0.00031 1.92354 A10 1.88720 0.00004 -0.00012 0.00037 0.00025 1.88745 A11 1.92696 0.00004 0.00015 -0.00018 -0.00003 1.92693 A12 1.86910 0.00001 0.00005 0.00040 0.00045 1.86955 A13 2.18277 -0.00004 0.00020 -0.00011 0.00009 2.18286 A14 2.01238 0.00001 -0.00018 0.00001 -0.00017 2.01221 A15 2.08760 0.00002 -0.00003 0.00010 0.00006 2.08766 A16 2.12587 -0.00002 0.00002 -0.00012 -0.00010 2.12577 A17 2.12759 0.00002 -0.00004 0.00014 0.00010 2.12769 A18 2.02972 0.00000 0.00002 -0.00002 0.00000 2.02972 A19 2.11238 0.00001 0.00003 -0.00001 0.00002 2.11240 A20 2.14082 -0.00002 -0.00006 0.00001 -0.00004 2.14078 A21 2.02985 0.00001 0.00002 -0.00001 0.00002 2.02987 A22 2.21879 -0.00001 -0.00002 0.00022 0.00020 2.21899 A23 1.98969 -0.00001 0.00001 -0.00017 -0.00016 1.98953 A24 2.07461 0.00002 0.00001 -0.00005 -0.00003 2.07457 D1 1.22279 -0.00001 0.00161 0.00091 0.00252 1.22530 D2 -2.97733 0.00000 0.00128 0.00141 0.00269 -2.97465 D3 -0.94721 0.00003 0.00128 0.00196 0.00324 -0.94397 D4 -2.93396 -0.00002 0.00153 0.00088 0.00241 -2.93155 D5 -0.85089 -0.00001 0.00119 0.00139 0.00258 -0.84831 D6 1.17923 0.00002 0.00120 0.00193 0.00313 1.18236 D7 -0.92606 -0.00001 0.00145 0.00097 0.00242 -0.92364 D8 1.15700 0.00000 0.00112 0.00147 0.00259 1.15959 D9 -3.09606 0.00004 0.00113 0.00202 0.00315 -3.09291 D10 0.01981 0.00000 -0.00088 -0.00048 -0.00136 0.01845 D11 -3.13749 0.00000 -0.00091 -0.00005 -0.00096 -3.13845 D12 -2.11265 0.00001 -0.00070 -0.00053 -0.00123 -2.11388 D13 1.01324 0.00001 -0.00073 -0.00010 -0.00083 1.01241 D14 2.17076 -0.00002 -0.00078 -0.00068 -0.00146 2.16930 D15 -0.98654 -0.00001 -0.00081 -0.00025 -0.00106 -0.98760 D16 -2.43396 0.00004 0.00709 0.00030 0.00740 -2.42657 D17 0.73957 0.00005 0.00762 0.00056 0.00817 0.74774 D18 1.77388 0.00002 0.00751 -0.00032 0.00719 1.78107 D19 -1.33577 0.00003 0.00804 -0.00007 0.00797 -1.32780 D20 -0.26565 -0.00003 0.00744 -0.00092 0.00652 -0.25913 D21 2.90788 -0.00001 0.00797 -0.00067 0.00730 2.91518 D22 -3.10957 0.00002 0.00014 0.00051 0.00066 -3.10891 D23 0.03171 0.00000 0.00006 -0.00008 -0.00003 0.03168 D24 -0.00119 0.00001 -0.00041 0.00025 -0.00016 -0.00135 D25 3.14009 -0.00001 -0.00049 -0.00035 -0.00084 3.13925 D26 3.12413 0.00002 -0.00001 0.00063 0.00061 3.12474 D27 -0.00108 0.00001 0.00002 0.00018 0.00020 -0.00088 D28 -0.03608 -0.00001 -0.00016 0.00016 0.00000 -0.03608 D29 3.12190 -0.00001 -0.00013 -0.00029 -0.00041 3.12149 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.019201 0.001800 NO RMS Displacement 0.004301 0.001200 NO Predicted change in Energy=-5.810436D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259267 0.716104 0.899648 2 6 0 -0.354605 -0.691271 1.053650 3 6 0 0.458627 -1.775781 0.384064 4 6 0 -0.041497 -2.780362 -0.303963 5 6 0 -0.308932 0.786266 -1.569688 6 6 0 0.213543 1.320739 -0.486723 7 1 0 -0.255655 1.393779 1.576619 8 1 0 -0.400796 -0.910855 2.118033 9 1 0 1.523802 -1.705903 0.525812 10 1 0 0.584587 -3.538876 -0.733468 11 1 0 -0.300579 1.312095 -2.505725 12 1 0 0.654645 2.301275 -0.551664 13 1 0 -0.746522 -0.190942 -1.578332 14 1 0 -1.098829 -2.887401 -0.466217 15 1 0 -1.372884 -0.698426 0.681908 16 1 0 1.294683 0.686643 1.232502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543133 0.000000 3 C 2.552462 1.511904 0.000000 4 C 3.710042 2.511066 1.316316 0.000000 5 C 2.534836 3.011163 3.312156 3.793997 0.000000 6 C 1.513176 2.596869 3.225953 4.113086 1.315847 7 H 1.087509 2.151911 3.460996 4.583220 3.204865 8 H 2.137087 1.087778 2.119753 3.080620 4.060535 9 H 2.757702 2.199205 1.076835 2.071991 3.736434 10 H 4.569219 3.490663 2.091231 1.073219 4.494941 11 H 3.502171 4.084794 4.296772 4.654361 1.073653 12 H 2.185268 3.542732 4.187648 5.135076 2.064003 13 H 2.823957 2.707630 2.795550 2.970887 1.070745 14 H 4.085984 2.772517 2.093883 1.075052 3.916301 15 H 2.170766 1.084037 2.145655 2.660637 2.899308 16 H 1.088000 2.156567 2.735391 4.020724 3.230135 6 7 8 9 10 6 C 0.000000 7 H 2.117277 0.000000 8 H 3.484563 2.371820 0.000000 9 H 3.450010 3.725411 2.621325 0.000000 10 H 4.880002 5.511224 4.001066 2.414063 0.000000 11 H 2.083450 4.083408 5.131344 4.650472 5.239880 12 H 1.077144 2.486319 4.308018 4.239560 5.843401 13 H 2.097263 3.564549 3.781655 3.446288 3.700583 14 H 4.408082 4.817948 3.327512 3.042738 1.824756 15 H 2.821255 2.534962 1.747151 3.070857 3.728691 16 H 2.127599 1.738391 2.492150 2.505231 4.714264 11 12 13 14 15 11 H 0.000000 12 H 2.389411 0.000000 13 H 1.821549 3.037838 0.000000 14 H 4.736303 5.477621 2.937995 0.000000 15 H 3.918295 3.825021 2.399699 2.486947 0.000000 16 H 4.112225 2.489967 3.582940 4.624752 3.055729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957198 -1.093847 -0.093338 2 6 0 -0.455926 -0.930505 0.504710 3 6 0 -1.412063 -0.198461 -0.409493 4 6 0 -2.286166 0.706119 -0.021724 5 6 0 1.442865 1.381041 0.160541 6 6 0 1.786987 0.166156 -0.209715 7 1 0 1.511050 -1.803186 0.517204 8 1 0 -0.851866 -1.928398 0.679935 9 1 0 -1.367204 -0.484877 -1.446569 10 1 0 -2.961447 1.172852 -0.713067 11 1 0 2.119023 2.207072 0.045587 12 1 0 2.764383 0.009235 -0.634346 13 1 0 0.481159 1.608892 0.572487 14 1 0 -2.364197 1.017794 1.004193 15 1 0 -0.400177 -0.435737 1.467639 16 1 0 0.871913 -1.546664 -1.078949 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997657 2.3985011 1.8685854 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 220.9214769587 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) = -231.689160177 A.U. after 9 cycles Convg = 0.4189D-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 -0.000015744 0.000015621 0.000010994 2 6 -0.000019983 0.000007344 -0.000008564 3 6 0.000017892 -0.000018429 0.000022485 4 6 0.000002726 -0.000015399 0.000010663 5 6 0.000014147 0.000007140 -0.000000313 6 6 -0.000004187 -0.000048214 0.000008629 7 1 0.000010252 0.000011713 0.000004787 8 1 0.000000665 0.000016561 -0.000021099 9 1 -0.000002145 -0.000006301 -0.000014589 10 1 0.000001277 0.000002624 -0.000014726 11 1 -0.000007964 0.000003140 0.000001415 12 1 0.000003188 0.000007120 0.000010511 13 1 -0.000004904 -0.000002769 -0.000001437 14 1 0.000003592 0.000002378 -0.000004093 15 1 -0.000006510 0.000003878 0.000001726 16 1 0.000007698 0.000013594 -0.000006389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048214 RMS 0.000012466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037870 RMS 0.000010328 Search for a local minimum. Step number 14 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 10 9 11 12 13 14 DE= -6.52D-07 DEPred=-5.81D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.03D-02 DXMaxT set to 4.68D-01 ITU= 0 1 1 1 -1 1 1 -1 1 1 1 -1 -1 0 Eigenvalues --- 0.00198 0.00377 0.00877 0.01795 0.01980 Eigenvalues --- 0.03227 0.03261 0.03341 0.03489 0.03795 Eigenvalues --- 0.04333 0.05413 0.05442 0.08428 0.09868 Eigenvalues --- 0.13244 0.14648 0.15862 0.15970 0.15989 Eigenvalues --- 0.16027 0.16093 0.16982 0.21462 0.21603 Eigenvalues --- 0.22995 0.24759 0.29232 0.31927 0.35096 Eigenvalues --- 0.35185 0.35277 0.35481 0.36055 0.36350 Eigenvalues --- 0.36438 0.36659 0.36816 0.36834 0.42669 Eigenvalues --- 0.62995 0.63932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.71798398D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89399 0.15340 -0.02558 -0.02181 Iteration 1 RMS(Cart)= 0.00039684 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91610 0.00000 -0.00001 0.00004 0.00003 2.91612 R2 2.85949 -0.00003 0.00002 -0.00010 -0.00008 2.85941 R3 2.05509 0.00001 0.00000 0.00002 0.00001 2.05511 R4 2.05602 0.00001 0.00002 -0.00001 0.00001 2.05604 R5 2.85708 0.00004 0.00009 -0.00002 0.00007 2.85715 R6 2.05560 -0.00002 -0.00003 -0.00003 -0.00006 2.05554 R7 2.04853 0.00001 0.00001 0.00001 0.00001 2.04854 R8 2.48748 0.00001 0.00000 0.00001 0.00001 2.48749 R9 2.03492 0.00000 -0.00001 0.00000 -0.00001 2.03492 R10 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 R11 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03154 R12 2.48659 0.00000 0.00003 -0.00003 -0.00001 2.48658 R13 2.02891 0.00000 -0.00001 0.00001 0.00000 2.02891 R14 2.02341 0.00000 -0.00002 0.00002 0.00001 2.02342 R15 2.03551 0.00001 -0.00002 0.00004 0.00002 2.03553 A1 2.03068 -0.00002 -0.00002 -0.00007 -0.00009 2.03059 A2 1.89425 0.00002 0.00003 0.00010 0.00014 1.89438 A3 1.90007 0.00002 0.00009 -0.00001 0.00008 1.90014 A4 1.88286 0.00000 0.00004 -0.00001 0.00002 1.88289 A5 1.89639 0.00000 -0.00008 -0.00001 -0.00009 1.89630 A6 1.85150 -0.00001 -0.00007 0.00002 -0.00005 1.85145 A7 1.97799 0.00001 0.00001 -0.00002 -0.00001 1.97798 A8 1.87407 -0.00001 -0.00004 -0.00004 -0.00008 1.87400 A9 1.92354 0.00000 0.00010 -0.00010 0.00000 1.92355 A10 1.88745 0.00000 0.00004 -0.00001 0.00002 1.88748 A11 1.92693 0.00000 -0.00002 0.00009 0.00007 1.92700 A12 1.86955 0.00000 -0.00009 0.00008 -0.00001 1.86954 A13 2.18286 0.00001 0.00005 -0.00001 0.00004 2.18290 A14 2.01221 0.00001 -0.00001 0.00006 0.00005 2.01225 A15 2.08766 -0.00002 -0.00003 -0.00004 -0.00008 2.08758 A16 2.12577 0.00000 0.00001 0.00001 0.00002 2.12579 A17 2.12769 0.00000 0.00000 0.00000 0.00000 2.12769 A18 2.02972 0.00000 -0.00001 -0.00001 -0.00002 2.02970 A19 2.11240 0.00000 0.00000 0.00000 0.00000 2.11240 A20 2.14078 0.00000 0.00002 0.00000 0.00001 2.14079 A21 2.02987 0.00000 -0.00002 0.00000 -0.00001 2.02985 A22 2.21899 0.00002 -0.00002 0.00011 0.00008 2.21907 A23 1.98953 -0.00002 0.00004 -0.00012 -0.00008 1.98945 A24 2.07457 0.00000 -0.00001 0.00001 0.00000 2.07457 D1 1.22530 0.00000 0.00029 0.00010 0.00039 1.22570 D2 -2.97465 0.00000 0.00031 0.00005 0.00036 -2.97429 D3 -0.94397 -0.00001 0.00023 0.00007 0.00031 -0.94366 D4 -2.93155 0.00000 0.00036 0.00011 0.00047 -2.93108 D5 -0.84831 0.00000 0.00038 0.00006 0.00044 -0.84788 D6 1.18236 -0.00001 0.00030 0.00008 0.00038 1.18275 D7 -0.92364 0.00001 0.00034 0.00018 0.00052 -0.92312 D8 1.15959 0.00001 0.00036 0.00012 0.00049 1.16008 D9 -3.09291 0.00000 0.00028 0.00015 0.00044 -3.09248 D10 0.01845 0.00000 -0.00002 0.00003 0.00001 0.01846 D11 -3.13845 0.00000 -0.00005 -0.00009 -0.00015 -3.13860 D12 -2.11388 0.00000 -0.00008 -0.00005 -0.00013 -2.11400 D13 1.01241 -0.00001 -0.00012 -0.00017 -0.00028 1.01213 D14 2.16930 0.00001 0.00002 -0.00005 -0.00003 2.16927 D15 -0.98760 0.00000 -0.00002 -0.00017 -0.00019 -0.98779 D16 -2.42657 0.00000 0.00041 0.00016 0.00057 -2.42600 D17 0.74774 -0.00001 0.00030 -0.00007 0.00024 0.74798 D18 1.78107 0.00001 0.00043 0.00023 0.00066 1.78173 D19 -1.32780 0.00000 0.00032 0.00000 0.00033 -1.32748 D20 -0.25913 0.00000 0.00054 0.00008 0.00062 -0.25851 D21 2.91518 0.00000 0.00043 -0.00014 0.00029 2.91547 D22 -3.10891 -0.00002 -0.00022 -0.00025 -0.00047 -3.10939 D23 0.03168 0.00000 -0.00017 0.00008 -0.00009 0.03159 D24 -0.00135 -0.00001 -0.00011 -0.00002 -0.00013 -0.00147 D25 3.13925 0.00001 -0.00006 0.00031 0.00025 3.13950 D26 3.12474 -0.00001 -0.00013 -0.00014 -0.00027 3.12447 D27 -0.00088 -0.00001 -0.00009 -0.00002 -0.00011 -0.00099 D28 -0.03608 0.00000 -0.00002 -0.00003 -0.00005 -0.03612 D29 3.12149 0.00000 0.00002 0.00010 0.00012 3.12160 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001568 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-2.762282D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5431 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5132 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,16) 1.088 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5119 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R7 R(2,15) 1.084 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3163 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0732 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0751 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3158 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0737 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0707 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.3492 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.5324 -DE/DX = 0.0 ! ! A3 A(2,1,16) 108.8659 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.8802 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.6552 -DE/DX = 0.0 ! ! A6 A(7,1,16) 106.0834 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.3305 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.3765 -DE/DX = 0.0 ! ! A9 A(1,2,15) 110.2108 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.1431 -DE/DX = 0.0 ! ! A11 A(3,2,15) 110.4048 -DE/DX = 0.0 ! ! A12 A(8,2,15) 107.1172 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.0688 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.291 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6141 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.7977 -DE/DX = 0.0 ! ! A17 A(3,4,14) 121.9079 -DE/DX = 0.0 ! ! A18 A(10,4,14) 116.2944 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.0313 -DE/DX = 0.0 ! ! A20 A(6,5,13) 122.6574 -DE/DX = 0.0 ! ! A21 A(11,5,13) 116.3027 -DE/DX = 0.0 ! ! A22 A(1,6,5) 127.1385 -DE/DX = 0.0 ! ! A23 A(1,6,12) 113.9917 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.8641 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 70.2048 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.4348 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -54.0856 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -167.9653 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -48.6048 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 67.7443 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -52.9206 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 66.4399 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) -177.211 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 1.0571 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -179.82 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -121.1161 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 58.0068 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 124.2919 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -56.5852 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -139.032 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 42.8426 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) 102.048 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -76.0775 -DE/DX = 0.0 ! ! D20 D(15,2,3,4) -14.847 -DE/DX = 0.0 ! ! D21 D(15,2,3,9) 167.0275 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -178.1277 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 1.8153 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0772 -DE/DX = 0.0 ! ! D25 D(9,3,4,14) 179.8657 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 179.0344 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.0507 -DE/DX = 0.0 ! ! D28 D(13,5,6,1) -2.067 -DE/DX = 0.0 ! ! D29 D(13,5,6,12) 178.8479 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259267 0.716104 0.899648 2 6 0 -0.354605 -0.691271 1.053650 3 6 0 0.458627 -1.775781 0.384064 4 6 0 -0.041497 -2.780362 -0.303963 5 6 0 -0.308932 0.786266 -1.569688 6 6 0 0.213543 1.320739 -0.486723 7 1 0 -0.255655 1.393779 1.576619 8 1 0 -0.400796 -0.910855 2.118033 9 1 0 1.523802 -1.705903 0.525812 10 1 0 0.584587 -3.538876 -0.733468 11 1 0 -0.300579 1.312095 -2.505725 12 1 0 0.654645 2.301275 -0.551664 13 1 0 -0.746522 -0.190942 -1.578332 14 1 0 -1.098829 -2.887401 -0.466217 15 1 0 -1.372884 -0.698426 0.681908 16 1 0 1.294683 0.686643 1.232502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543133 0.000000 3 C 2.552462 1.511904 0.000000 4 C 3.710042 2.511066 1.316316 0.000000 5 C 2.534836 3.011163 3.312156 3.793997 0.000000 6 C 1.513176 2.596869 3.225953 4.113086 1.315847 7 H 1.087509 2.151911 3.460996 4.583220 3.204865 8 H 2.137087 1.087778 2.119753 3.080620 4.060535 9 H 2.757702 2.199205 1.076835 2.071991 3.736434 10 H 4.569219 3.490663 2.091231 1.073219 4.494941 11 H 3.502171 4.084794 4.296772 4.654361 1.073653 12 H 2.185268 3.542732 4.187648 5.135076 2.064003 13 H 2.823957 2.707630 2.795550 2.970887 1.070745 14 H 4.085984 2.772517 2.093883 1.075052 3.916301 15 H 2.170766 1.084037 2.145655 2.660637 2.899308 16 H 1.088000 2.156567 2.735391 4.020724 3.230135 6 7 8 9 10 6 C 0.000000 7 H 2.117277 0.000000 8 H 3.484563 2.371820 0.000000 9 H 3.450010 3.725411 2.621325 0.000000 10 H 4.880002 5.511224 4.001066 2.414063 0.000000 11 H 2.083450 4.083408 5.131344 4.650472 5.239880 12 H 1.077144 2.486319 4.308018 4.239560 5.843401 13 H 2.097263 3.564549 3.781655 3.446288 3.700583 14 H 4.408082 4.817948 3.327512 3.042738 1.824756 15 H 2.821255 2.534962 1.747151 3.070857 3.728691 16 H 2.127599 1.738391 2.492150 2.505231 4.714264 11 12 13 14 15 11 H 0.000000 12 H 2.389411 0.000000 13 H 1.821549 3.037838 0.000000 14 H 4.736303 5.477621 2.937995 0.000000 15 H 3.918295 3.825021 2.399699 2.486947 0.000000 16 H 4.112225 2.489967 3.582940 4.624752 3.055729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957198 -1.093847 -0.093338 2 6 0 -0.455926 -0.930505 0.504710 3 6 0 -1.412063 -0.198461 -0.409493 4 6 0 -2.286166 0.706119 -0.021724 5 6 0 1.442865 1.381041 0.160541 6 6 0 1.786987 0.166156 -0.209715 7 1 0 1.511050 -1.803186 0.517204 8 1 0 -0.851866 -1.928398 0.679935 9 1 0 -1.367204 -0.484877 -1.446569 10 1 0 -2.961447 1.172852 -0.713067 11 1 0 2.119023 2.207072 0.045587 12 1 0 2.764383 0.009235 -0.634346 13 1 0 0.481159 1.608892 0.572487 14 1 0 -2.364197 1.017794 1.004193 15 1 0 -0.400177 -0.435737 1.467639 16 1 0 0.871913 -1.546664 -1.078949 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997657 2.3985011 1.8685854 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15112 -1.09934 -1.04625 -0.97694 -0.87549 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65624 -0.63294 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55081 -0.54387 -0.48576 -0.47726 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35144 Alpha virt. eigenvalues -- 0.18785 0.19985 0.27425 0.29065 0.30543 Alpha virt. eigenvalues -- 0.32661 0.34765 0.35553 0.36304 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42512 0.50950 0.52383 Alpha virt. eigenvalues -- 0.59567 0.61770 0.87420 0.88870 0.92700 Alpha virt. eigenvalues -- 0.96029 0.97488 1.02561 1.02894 1.05967 Alpha virt. eigenvalues -- 1.08890 1.09459 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20391 1.23743 1.29957 1.34393 1.34920 Alpha virt. eigenvalues -- 1.37245 1.37802 1.39578 1.41213 1.43921 Alpha virt. eigenvalues -- 1.45567 1.48261 1.57860 1.63413 1.67200 Alpha virt. eigenvalues -- 1.73036 1.77559 2.02164 2.05147 2.26905 Alpha virt. eigenvalues -- 2.57194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.439307 0.254137 -0.084703 0.001827 -0.069271 0.263927 2 C 0.254137 5.445859 0.264575 -0.079111 -0.002007 -0.071099 3 C -0.084703 0.264575 5.271450 0.546566 -0.003302 0.004361 4 C 0.001827 -0.079111 0.546566 5.197728 -0.001604 0.000093 5 C -0.069271 -0.002007 -0.003302 -0.001604 5.207997 0.547536 6 C 0.263927 -0.071099 0.004361 0.000093 0.547536 5.253971 7 H 0.388645 -0.040400 0.003672 -0.000045 0.000786 -0.050226 8 H -0.046782 0.388928 -0.050427 -0.000596 -0.000061 0.003428 9 H -0.000976 -0.040473 0.398270 -0.039802 -0.000007 0.000289 10 H -0.000067 0.002575 -0.050909 0.396763 0.000009 0.000000 11 H 0.002569 -0.000003 0.000031 0.000015 0.396973 -0.052784 12 H -0.042532 0.002196 -0.000058 0.000000 -0.045007 0.404302 13 H -0.003631 -0.001659 0.001551 0.002511 0.394866 -0.048624 14 H 0.000025 -0.001588 -0.055826 0.400344 -0.000025 -0.000004 15 H -0.039265 0.390945 -0.049058 0.001950 0.001616 -0.001164 16 H 0.382864 -0.043166 -0.002433 0.000102 0.001095 -0.049238 7 8 9 10 11 12 1 C 0.388645 -0.046782 -0.000976 -0.000067 0.002569 -0.042532 2 C -0.040400 0.388928 -0.040473 0.002575 -0.000003 0.002196 3 C 0.003672 -0.050427 0.398270 -0.050909 0.000031 -0.000058 4 C -0.000045 -0.000596 -0.039802 0.396763 0.000015 0.000000 5 C 0.000786 -0.000061 -0.000007 0.000009 0.396973 -0.045007 6 C -0.050226 0.003428 0.000289 0.000000 -0.052784 0.404302 7 H 0.507693 -0.002447 -0.000016 0.000000 -0.000055 -0.000553 8 H -0.002447 0.501118 0.000518 -0.000071 0.000000 -0.000030 9 H -0.000016 0.000518 0.456239 -0.002192 0.000000 -0.000009 10 H 0.000000 -0.000071 -0.002192 0.465350 0.000000 0.000000 11 H -0.000055 0.000000 0.000000 0.000000 0.469749 -0.002798 12 H -0.000553 -0.000030 -0.000009 0.000000 -0.002798 0.466350 13 H 0.000054 0.000124 0.000088 0.000012 -0.021074 0.002183 14 H 0.000000 0.000127 0.002296 -0.021717 0.000000 0.000000 15 H -0.001617 -0.023213 0.002113 0.000043 -0.000025 0.000004 16 H -0.029121 -0.000901 0.002456 0.000000 -0.000053 -0.000601 13 14 15 16 1 C -0.003631 0.000025 -0.039265 0.382864 2 C -0.001659 -0.001588 0.390945 -0.043166 3 C 0.001551 -0.055826 -0.049058 -0.002433 4 C 0.002511 0.400344 0.001950 0.000102 5 C 0.394866 -0.000025 0.001616 0.001095 6 C -0.048624 -0.000004 -0.001164 -0.049238 7 H 0.000054 0.000000 -0.001617 -0.029121 8 H 0.000124 0.000127 -0.023213 -0.000901 9 H 0.000088 0.002296 0.002113 0.002456 10 H 0.000012 -0.021717 0.000043 0.000000 11 H -0.021074 0.000000 -0.000025 -0.000053 12 H 0.002183 0.000000 0.000004 -0.000601 13 H 0.450760 0.000276 0.000411 0.000062 14 H 0.000276 0.472045 0.002022 0.000003 15 H 0.000411 0.002022 0.491482 0.003139 16 H 0.000062 0.000003 0.003139 0.519210 Mulliken atomic charges: 1 1 C -0.446072 2 C -0.469709 3 C -0.193760 4 C -0.426740 5 C -0.429594 6 C -0.204769 7 H 0.223630 8 H 0.230285 9 H 0.221207 10 H 0.210202 11 H 0.207456 12 H 0.216554 13 H 0.222090 14 H 0.202021 15 H 0.220619 16 H 0.216582 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005860 2 C -0.018806 3 C 0.027448 4 C -0.014518 5 C -0.000048 6 C 0.011784 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1276 Y= -0.5200 Z= -0.0292 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0972 YY= -37.8979 ZZ= -38.9862 XY= -1.4887 XZ= -0.7035 YZ= 0.9612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4368 YY= 0.7626 ZZ= -0.3257 XY= -1.4887 XZ= -0.7035 YZ= 0.9612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2897 YYY= 0.1504 ZZZ= -0.6327 XYY= 1.6966 XXY= 5.1649 XXZ= -4.5749 XZZ= -4.3009 YZZ= -1.6720 YYZ= 1.5553 XYZ= -0.5767 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4086 YYYY= -260.9292 ZZZZ= -88.6339 XXXY= -16.2446 XXXZ= -5.1178 YYYX= 5.9844 YYYZ= 0.4063 ZZZX= -0.1277 ZZZY= 3.3066 XXYY= -137.9821 XXZZ= -116.5456 YYZZ= -60.3693 XXYZ= -2.5660 YYXZ= 0.1669 ZZXY= -5.1096 N-N= 2.209214769587D+02 E-N=-9.800721249416D+02 KE= 2.312719352022D+02 1|1|UNPC-CHWS-LAP65|FOpt|RHF|3-21G|C6H10|SL2010|26-Nov-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,0.2592673971,0.7 16104375,0.8996484602|C,-0.3546047736,-0.6912709171,1.053649837|C,0.45 86267971,-1.7757809848,0.3840637345|C,-0.0414967351,-2.7803615645,-0.3 039634331|C,-0.3089317589,0.7862658183,-1.5696879028|C,0.2135428377,1. 3207391694,-0.4867234521|H,-0.255654681,1.3937788498,1.576618974|H,-0. 4007959103,-0.9108548211,2.118032889|H,1.5238016824,-1.7059030483,0.52 58118917|H,0.5845869506,-3.538876327,-0.7334678119|H,-0.3005790962,1.3 120950837,-2.5057250313|H,0.6546451587,2.3012753546,-0.5516637913|H,-0 .7465215999,-0.1909415373,-1.5783324529|H,-1.0988293638,-2.88740106,-0 .4662170284|H,-1.3728839309,-0.6984262536,0.6819079906|H,1.2946825961, 0.6866425131,1.2325021867||Version=EM64W-G09RevC.01|State=1-A|HF=-231. 6891602|RMSD=4.189e-009|RMSF=1.247e-005|Dipole=0.0375254,0.083474,0.19 00641|Quadrupole=-0.0479038,0.0379688,0.009935,0.7846797,0.6710378,1.0 882092|PG=C01 [X(C6H10)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:02:39 2012.