Entering Link 1 = C:\G09W\l1.exe PID= 1440. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2012 ****************************************** %mem=500MB %chk=\\icfs16.cc.ic.ac.uk\ja2209\COMPLABS\Module3\CopeProducts\HF321G\cope_prod_ gau_1_ja2209.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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.87543 0.08466 -0.89549 H 2.40859 -0.84304 -0.89549 H 1.2272 0.32706 -0.07944 C 2.01834 0.95369 -1.92551 H 2.66657 0.71129 -2.74157 C 1.25099 2.28889 -1.92551 H 1.94791 3.1008 -1.92551 H 0.63594 2.34679 -2.79916 C 0.36578 2.37222 -0.66811 H 0.10982 3.39383 -0.47918 H -0.5273 1.80342 -0.82231 C 1.13433 1.80384 0.53932 H 0.68085 1.80487 1.50847 C 2.38303 1.30237 0.3786 H 2.84171 1.29863 -0.5881 H 2.91208 0.90882 1.22128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,15) 1.5817 estimate D2E/DX2 ! ! R5 R(3,14) 1.5802 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.54 estimate D2E/DX2 ! ! R8 R(6,7) 1.07 estimate D2E/DX2 ! ! R9 R(6,8) 1.07 estimate D2E/DX2 ! ! R10 R(6,9) 1.54 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(9,11) 1.07 estimate D2E/DX2 ! ! R13 R(9,12) 1.54 estimate D2E/DX2 ! ! R14 R(12,13) 1.07 estimate D2E/DX2 ! ! R15 R(12,14) 1.3552 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 118.4 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.6 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -1.6 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -61.6 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 58.4 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 178.4 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 160.1151 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -79.8849 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 40.1151 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 40.1152 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 160.1152 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -79.8848 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -79.8849 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 40.1151 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 160.1151 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 178.4 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -1.6 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 58.4 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -121.6 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -61.6 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 118.4 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.875427 0.084664 -0.895493 2 1 0 2.408591 -0.843041 -0.895493 3 1 0 1.227199 0.327061 -0.079440 4 6 0 2.018343 0.953688 -1.925512 5 1 0 2.666572 0.711291 -2.741566 6 6 0 1.250986 2.288890 -1.925512 7 1 0 1.947914 3.100796 -1.925510 8 1 0 0.635942 2.346789 -2.799164 9 6 0 0.365779 2.372221 -0.668109 10 1 0 0.109818 3.393833 -0.479182 11 1 0 -0.527299 1.803420 -0.822311 12 6 0 1.134327 1.803841 0.539318 13 1 0 0.680846 1.804871 1.508469 14 6 0 2.383030 1.302368 0.378595 15 1 0 2.841710 1.298629 -0.588100 16 1 0 2.912081 0.908818 1.221283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 H 3.187984 4.102074 3.408960 2.148263 2.625291 8 H 3.205854 4.115977 3.438864 2.148263 2.607994 9 C 2.750211 3.816110 2.295921 2.514810 3.514479 10 H 3.773763 4.838261 3.288376 3.418866 4.341820 11 H 2.955092 3.953297 2.410343 2.901619 3.882924 12 C 2.358704 3.269315 1.603859 2.753113 3.782279 13 H 3.188286 3.971848 2.236935 3.782279 4.816827 14 C 1.834057 2.495343 1.580179 2.358704 3.188286 15 H 1.581741 2.206543 1.951750 1.607977 2.238985 16 H 2.496923 2.793431 2.206615 3.271559 3.975357 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.357187 2.599119 1.070000 0.000000 11 H 2.148263 3.004482 2.357187 1.070000 1.747303 12 C 2.514810 2.901619 3.418866 1.540000 2.148263 13 H 3.514479 3.882924 4.341820 2.271265 2.607994 14 C 2.750210 2.955092 3.773763 2.511867 3.205854 15 H 2.302106 2.415646 3.294368 2.699859 3.444558 16 H 3.816563 3.954326 4.838654 3.492135 4.113339 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.625291 1.070000 0.000000 14 C 3.187984 1.355200 2.103938 0.000000 15 H 3.414659 2.107479 3.053066 1.070000 0.000000 16 H 4.099503 2.103938 2.421527 1.070000 1.852234 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 1.113096 0.696006 -0.600173 2 1 0 2.059653 1.160912 -0.781258 3 1 0 0.942463 -0.309609 -0.923476 4 6 0 0.129614 1.376463 0.037250 5 1 0 0.300247 2.382077 0.360552 6 6 0 -1.232721 0.707345 0.297876 7 1 0 -1.406767 0.651471 1.352147 8 1 0 -2.007489 1.285012 -0.161401 9 6 0 -1.229472 -0.712763 -0.297843 10 1 0 -2.001582 -1.293972 0.161442 11 1 0 -1.403782 -0.657686 -1.352111 12 6 0 0.135915 -1.375635 -0.037229 13 1 0 0.311148 -2.380457 -0.360534 14 6 0 1.116277 -0.690681 0.600184 15 1 0 0.946950 0.314398 0.925827 16 1 0 2.062900 -1.156553 0.778422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7954912 4.7250214 2.8564320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 242.8666859572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.401043479 A.U. after 15 cycles Convg = 0.7644D-08 -V/T = 1.9964 ********************************************************************** 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 -- -11.16202 -11.16179 -11.15734 -11.15672 -11.14622 Alpha occ. eigenvalues -- -11.14614 -1.17433 -1.02057 -1.00785 -0.85974 Alpha occ. eigenvalues -- -0.78388 -0.74664 -0.69838 -0.64966 -0.58755 Alpha occ. eigenvalues -- -0.58439 -0.56740 -0.55147 -0.50297 -0.46973 Alpha occ. eigenvalues -- -0.46258 -0.34653 -0.22797 Alpha virt. eigenvalues -- 0.09157 0.26732 0.27440 0.30603 0.31915 Alpha virt. eigenvalues -- 0.34177 0.34792 0.35539 0.37016 0.39043 Alpha virt. eigenvalues -- 0.39655 0.41483 0.44285 0.48646 0.52103 Alpha virt. eigenvalues -- 0.57503 0.61727 0.87259 0.91273 0.93481 Alpha virt. eigenvalues -- 0.94398 1.01350 1.02306 1.03171 1.04355 Alpha virt. eigenvalues -- 1.07576 1.11873 1.13004 1.13562 1.22336 Alpha virt. eigenvalues -- 1.26648 1.29363 1.30442 1.34435 1.35908 Alpha virt. eigenvalues -- 1.36832 1.38371 1.41434 1.41658 1.43621 Alpha virt. eigenvalues -- 1.45028 1.49316 1.57203 1.62974 1.71866 Alpha virt. eigenvalues -- 1.90605 2.11837 2.18693 2.27348 2.37991 Alpha virt. eigenvalues -- 2.79461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.094707 0.373358 0.463756 0.544457 -0.047227 -0.099900 2 H 0.373358 0.436205 -0.016529 -0.049918 -0.002102 0.002702 3 H 0.463756 -0.016529 0.421128 -0.052575 0.001804 0.001360 4 C 0.544457 -0.049918 -0.052575 5.737702 0.412091 0.276077 5 H -0.047227 -0.002102 0.001804 0.412091 0.434764 -0.027885 6 C -0.099900 0.002702 0.001360 0.276077 -0.027885 5.430306 7 H 0.000729 -0.000023 0.000356 -0.053925 0.000044 0.381043 8 H 0.003190 -0.000080 -0.000115 -0.044315 -0.000902 0.392126 9 C -0.000402 -0.000141 -0.008381 -0.076385 0.002083 0.248135 10 H -0.000895 0.000005 0.000147 0.003037 -0.000029 -0.038539 11 H 0.005375 -0.000060 0.003156 -0.000944 -0.000020 -0.046884 12 C -0.239595 0.005292 -0.131954 0.007599 -0.000186 -0.076339 13 H 0.001051 -0.000029 0.002235 -0.000180 0.000002 0.002080 14 C -0.494448 0.016078 -0.081588 -0.237868 0.000990 -0.000491 15 H -0.082133 0.002399 -0.000193 -0.130995 0.002214 -0.008168 16 H 0.016363 -0.002125 0.002416 0.005289 -0.000029 -0.000144 7 8 9 10 11 12 1 C 0.000729 0.003190 -0.000402 -0.000895 0.005375 -0.239595 2 H -0.000023 -0.000080 -0.000141 0.000005 -0.000060 0.005292 3 H 0.000356 -0.000115 -0.008381 0.000147 0.003156 -0.131954 4 C -0.053925 -0.044315 -0.076385 0.003037 -0.000944 0.007599 5 H 0.000044 -0.000902 0.002083 -0.000029 -0.000020 -0.000186 6 C 0.381043 0.392126 0.248135 -0.038539 -0.046884 -0.076339 7 H 0.507579 -0.024401 -0.046865 -0.000932 0.002866 -0.000946 8 H -0.024401 0.480688 -0.038547 -0.001815 -0.000931 0.003036 9 C -0.046865 -0.038547 5.430886 0.392179 0.381056 0.275643 10 H -0.000932 -0.001815 0.392179 0.480530 -0.024383 -0.044236 11 H 0.002866 -0.000931 0.381056 -0.024383 0.507556 -0.053987 12 C -0.000946 0.003036 0.275643 -0.044236 -0.053987 5.741300 13 H -0.000020 -0.000029 -0.027851 -0.000909 0.000050 0.412224 14 C 0.005367 -0.000892 -0.099985 0.003167 0.000751 0.545252 15 H 0.003140 0.000134 0.001381 -0.000110 0.000346 -0.051654 16 H -0.000061 0.000005 0.002736 -0.000081 -0.000023 -0.050747 13 14 15 16 1 C 0.001051 -0.494448 -0.082133 0.016363 2 H -0.000029 0.016078 0.002399 -0.002125 3 H 0.002235 -0.081588 -0.000193 0.002416 4 C -0.000180 -0.237868 -0.130995 0.005289 5 H 0.000002 0.000990 0.002214 -0.000029 6 C 0.002080 -0.000491 -0.008168 -0.000144 7 H -0.000020 0.005367 0.003140 -0.000061 8 H -0.000029 -0.000892 0.000134 0.000005 9 C -0.027851 -0.099985 0.001381 0.002736 10 H -0.000909 0.003167 -0.000110 -0.000081 11 H 0.000050 0.000751 0.000346 -0.000023 12 C 0.412224 0.545252 -0.051654 -0.050747 13 H 0.434269 -0.047183 0.001771 -0.002127 14 C -0.047183 6.090526 0.464130 0.373127 15 H 0.001771 0.464130 0.419738 -0.016553 16 H -0.002127 0.373127 -0.016553 0.437131 Mulliken atomic charges: 1 1 C -0.538386 2 H 0.234968 3 H 0.394975 4 C -0.339148 5 H 0.224388 6 C -0.435480 7 H 0.226049 8 H 0.232848 9 C -0.435542 10 H 0.232864 11 H 0.226075 12 C -0.340702 13 H 0.224645 14 C -0.536932 15 H 0.394554 16 H 0.234823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.091557 4 C -0.114759 6 C 0.023418 9 C 0.023397 12 C -0.116057 14 C 0.092445 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 519.4169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5659 Y= -0.0009 Z= 0.0028 Tot= 0.5659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6481 YY= -39.9979 ZZ= -41.7609 XY= 0.0100 XZ= -0.0059 YZ= 3.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4875 YY= -0.8622 ZZ= -2.6253 XY= 0.0100 XZ= -0.0059 YZ= 3.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.5406 YYY= -0.0224 ZZZ= 0.0068 XYY= 1.1969 XXY= 0.0084 XXZ= -0.0120 XZZ= -1.8354 YZZ= 0.0009 YYZ= 0.0033 XYZ= 0.4404 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -293.8175 YYYY= -293.6445 ZZZZ= -103.6471 XXXY= 0.0258 XXXZ= -0.0263 YYYX= -0.0083 YYYZ= 12.4116 ZZZX= -0.0154 ZZZY= 6.9079 XXYY= -96.0439 XXZZ= -67.7530 YYZZ= -72.7921 XXYZ= -3.4522 YYXZ= -0.0362 ZZXY= 0.0327 N-N= 2.428666859572D+02 E-N=-1.024421646262D+03 KE= 2.322299362352D+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 -0.064235747 -0.111695092 -0.139797363 2 1 0.005909472 -0.002412579 0.000068338 3 1 -0.014959021 -0.088770575 -0.062144370 4 6 -0.060567960 -0.049263745 -0.054833013 5 1 0.004608880 0.004308903 -0.001073319 6 6 0.005279791 -0.028179030 0.008608385 7 1 0.007360404 0.010209475 -0.001614450 8 1 -0.003692640 0.002829536 -0.010857880 9 6 0.024401708 -0.008705717 0.014801870 10 1 -0.006283629 0.009536100 0.003013206 11 1 -0.011533894 -0.005038467 -0.001668467 12 6 0.033423027 0.083268659 0.033219249 13 1 -0.005451731 -0.003000762 0.000287714 14 6 0.041984770 0.139306746 0.122902128 15 1 0.043652001 0.052398007 0.084819433 16 1 0.000104568 -0.004791456 0.004268538 ------------------------------------------------------------------- Cartesian Forces: Max 0.139797363 RMS 0.049378704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.630189635 RMS 0.146188513 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00806 0.01044 0.01219 0.02376 Eigenvalues --- 0.02681 0.02681 0.04031 0.04087 0.05405 Eigenvalues --- 0.05408 0.07235 0.07839 0.08669 0.08669 Eigenvalues --- 0.10200 0.12087 0.15557 0.15935 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21330 0.21503 Eigenvalues --- 0.21985 0.21997 0.28207 0.28321 0.28519 Eigenvalues --- 0.37176 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53002 0.53634 RFO step: Lambda=-1.12156241D+00 EMin= 2.36824153D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.341 Iteration 1 RMS(Cart)= 0.09336005 RMS(Int)= 0.02682997 Iteration 2 RMS(Cart)= 0.09227609 RMS(Int)= 0.01857708 Iteration 3 RMS(Cart)= 0.08118970 RMS(Int)= 0.01575577 Iteration 4 RMS(Cart)= 0.02341749 RMS(Int)= 0.01479043 Iteration 5 RMS(Cart)= 0.00509802 RMS(Int)= 0.01477394 Iteration 6 RMS(Cart)= 0.00136966 RMS(Int)= 0.01477299 Iteration 7 RMS(Cart)= 0.00035214 RMS(Int)= 0.01477293 Iteration 8 RMS(Cart)= 0.00009152 RMS(Int)= 0.01477292 Iteration 9 RMS(Cart)= 0.00002373 RMS(Int)= 0.01477292 Iteration 10 RMS(Cart)= 0.00000616 RMS(Int)= 0.01477292 Iteration 11 RMS(Cart)= 0.00000160 RMS(Int)= 0.01477292 Iteration 12 RMS(Cart)= 0.00000041 RMS(Int)= 0.01477292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00504 0.00000 0.00115 0.00115 2.02316 R2 2.02201 -0.06902 0.00000 -0.01578 -0.01022 2.01179 R3 2.56096 -0.10080 0.00000 -0.02081 -0.02300 2.53796 R4 2.98906 0.12886 0.00000 0.03637 0.05106 3.04012 R5 2.98611 0.12867 0.00000 0.03631 0.05113 3.03724 R6 2.02201 0.00263 0.00000 0.00060 0.00060 2.02261 R7 2.91018 0.08199 0.00000 0.01979 0.00715 2.91733 R8 2.02201 0.01254 0.00000 0.00286 0.00286 2.02487 R9 2.02201 0.01114 0.00000 0.00254 0.00254 2.02455 R10 2.91018 0.19751 0.00000 0.04796 0.03887 2.94904 R11 2.02201 0.01114 0.00000 0.00254 0.00254 2.02455 R12 2.02201 0.01255 0.00000 0.00287 0.00287 2.02487 R13 2.91018 0.08130 0.00000 0.01962 0.00692 2.91710 R14 2.02201 0.00257 0.00000 0.00059 0.00059 2.02259 R15 2.56096 -0.10118 0.00000 -0.02089 -0.02312 2.53784 R16 2.02201 -0.06888 0.00000 -0.01575 -0.01025 2.01175 R17 2.02201 0.00518 0.00000 0.00118 0.00118 2.02319 A1 2.09241 -0.00901 0.00000 -0.00237 0.00057 2.09299 A2 2.09836 -0.01266 0.00000 -0.00334 -0.00040 2.09796 A3 2.09241 0.02168 0.00000 0.00570 -0.00043 2.09199 A4 2.09241 -0.12949 0.00000 -0.03283 -0.01856 2.07386 A5 2.09836 0.26540 0.00000 0.06736 0.03845 2.13681 A6 2.09241 -0.13591 0.00000 -0.03453 -0.01996 2.07245 A7 1.91063 -0.14711 0.00000 -0.03593 -0.04257 1.86806 A8 1.91063 -0.22824 0.00000 -0.05876 -0.02932 1.88131 A9 1.91063 0.63019 0.00000 0.16115 0.12338 2.03402 A10 1.91063 0.08169 0.00000 0.01817 0.01131 1.92195 A11 1.91063 -0.15496 0.00000 -0.03799 -0.01691 1.89373 A12 1.91063 -0.18157 0.00000 -0.04664 -0.04672 1.86392 A13 1.91063 -0.18147 0.00000 -0.04662 -0.04666 1.86397 A14 1.91063 -0.15432 0.00000 -0.03782 -0.01676 1.89387 A15 1.91063 0.62879 0.00000 0.16080 0.12299 2.03362 A16 1.91063 0.08150 0.00000 0.01813 0.01128 1.92191 A17 1.91063 -0.22782 0.00000 -0.05866 -0.02920 1.88143 A18 1.91063 -0.14669 0.00000 -0.03583 -0.04246 1.86818 A19 2.09241 -0.13499 0.00000 -0.03430 -0.01968 2.07273 A20 2.09836 0.26377 0.00000 0.06694 0.03795 2.13630 A21 2.09241 -0.12877 0.00000 -0.03264 -0.01833 2.07408 A22 2.09836 0.02041 0.00000 0.00537 -0.00079 2.09757 A23 2.09241 -0.01162 0.00000 -0.00306 -0.00011 2.09231 A24 2.09241 -0.00879 0.00000 -0.00231 0.00065 2.09306 D1 0.00000 0.00184 0.00000 0.00045 -0.00520 -0.00520 D2 3.14159 0.00424 0.00000 0.00136 0.00707 -3.13452 D3 3.14159 -0.04016 0.00000 -0.01223 -0.02926 3.11233 D4 0.00000 -0.03776 0.00000 -0.01132 -0.01699 -0.01699 D5 2.06647 0.06630 0.00000 0.01790 -0.00450 2.06197 D6 -2.12232 -0.06350 0.00000 -0.01783 -0.03184 -2.15416 D7 -0.02793 -0.03974 0.00000 -0.01225 -0.03245 -0.06037 D8 -1.07512 0.06870 0.00000 0.01881 0.00777 -1.06735 D9 1.01927 -0.06111 0.00000 -0.01692 -0.01958 0.99970 D10 3.11367 -0.03734 0.00000 -0.01134 -0.02018 3.09349 D11 2.79454 0.10354 0.00000 0.02960 0.00759 2.80213 D12 -1.39425 -0.00226 0.00000 0.00009 -0.01541 -1.40967 D13 0.70014 0.10863 0.00000 0.03152 -0.00104 0.69910 D14 0.70014 -0.00730 0.00000 -0.00181 -0.00679 0.69335 D15 2.79454 -0.11311 0.00000 -0.03132 -0.02979 2.76474 D16 -1.39425 -0.00221 0.00000 0.00011 -0.01542 -1.40967 D17 -1.39425 0.09873 0.00000 0.02776 0.01628 -1.37797 D18 0.70014 -0.00708 0.00000 -0.00175 -0.00672 0.69342 D19 2.79454 0.10382 0.00000 0.02968 0.00765 2.80218 D20 3.11367 -0.03774 0.00000 -0.01145 -0.02023 3.09344 D21 -0.02793 -0.04029 0.00000 -0.01241 -0.03256 -0.06049 D22 1.01927 -0.06104 0.00000 -0.01690 -0.01953 0.99974 D23 -2.12232 -0.06359 0.00000 -0.01786 -0.03186 -2.15418 D24 -1.07512 0.06848 0.00000 0.01875 0.00774 -1.06738 D25 2.06647 0.06593 0.00000 0.01779 -0.00459 2.06188 D26 0.00000 -0.03792 0.00000 -0.01136 -0.01687 -0.01687 D27 3.14159 0.00437 0.00000 0.00140 0.00712 -3.13447 D28 3.14159 -0.04047 0.00000 -0.01231 -0.02921 3.11238 D29 0.00000 0.00182 0.00000 0.00044 -0.00522 -0.00522 Item Value Threshold Converged? Maximum Force 0.630190 0.000450 NO RMS Force 0.146189 0.000300 NO Maximum Displacement 0.697358 0.001800 NO RMS Displacement 0.245656 0.001200 NO Predicted change in Energy=-2.787799D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046465 -0.010262 -1.125909 2 1 0 2.604156 -0.913574 -1.264519 3 1 0 1.549958 0.170735 -0.201744 4 6 0 1.993951 0.908243 -2.104337 5 1 0 2.521592 0.721165 -3.016575 6 6 0 1.213373 2.231889 -1.956255 7 1 0 1.926311 3.027570 -2.038457 8 1 0 0.506090 2.286404 -2.759103 9 6 0 0.408777 2.422621 -0.632769 10 1 0 0.224709 3.473118 -0.530987 11 1 0 -0.518495 1.892640 -0.718982 12 6 0 1.089555 1.935051 0.664040 13 1 0 0.589110 2.088861 1.597561 14 6 0 2.279745 1.312955 0.661945 15 1 0 2.783817 1.125038 -0.256704 16 1 0 2.712151 0.985686 1.585069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070609 0.000000 3 H 1.064594 1.848391 0.000000 4 C 1.343031 2.096822 2.088279 0.000000 5 H 2.082151 2.397684 3.028254 1.070318 0.000000 6 C 2.531949 3.508093 2.727629 1.543784 2.262301 7 H 3.174210 4.073213 3.417113 2.121429 2.574991 8 H 3.211659 4.107982 3.479339 2.131144 2.564861 9 C 2.973909 4.043389 2.561068 2.640385 3.611298 10 H 3.975760 5.044095 3.573572 3.490592 4.362002 11 H 3.219573 4.233603 2.740619 3.033254 3.986655 12 C 2.811376 3.758725 2.018505 3.088070 4.131728 13 H 3.734634 4.611564 2.799988 4.131765 5.186071 14 C 2.236457 2.962083 1.607237 2.810300 3.733660 15 H 1.608761 2.281208 1.560809 2.021049 2.801565 16 H 2.963858 3.426223 2.282003 3.759459 4.613179 6 7 8 9 10 6 C 0.000000 7 H 1.071516 0.000000 8 H 1.071347 1.756611 0.000000 9 C 1.560567 2.155187 2.132913 0.000000 10 H 2.132954 2.316555 2.540071 1.071346 0.000000 11 H 2.155296 3.001026 2.316661 1.071516 1.756589 12 C 2.639960 3.032696 3.490241 1.543664 2.131126 13 H 3.611062 3.986214 4.361930 2.262363 2.565087 14 C 2.972635 3.218228 3.974546 2.531435 3.211318 15 H 2.565130 2.744010 3.577543 2.732391 3.483926 16 H 4.042318 4.232821 5.042856 3.505584 4.105165 11 12 13 14 15 11 H 0.000000 12 C 2.121409 0.000000 13 H 2.575202 1.070310 0.000000 14 C 3.173821 1.342966 2.082223 0.000000 15 H 3.421722 2.091509 3.030510 1.064573 0.000000 16 H 4.070417 2.093420 2.392583 1.070626 1.848427 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 1.017642 -1.173265 -0.467315 2 1 0 1.613905 -2.055606 -0.577530 3 1 0 -0.000113 -1.177728 -0.779590 4 6 0 1.541546 -0.068913 0.089161 5 1 0 2.558599 -0.091502 0.421838 6 6 0 0.726199 1.227817 0.281439 7 1 0 0.683033 1.418098 1.335041 8 1 0 1.249326 2.020075 -0.214998 9 6 0 -0.729265 1.226309 -0.281580 10 1 0 -1.254103 2.017416 0.214885 11 1 0 -0.686652 1.416682 -1.335188 12 6 0 -1.541375 -0.072271 -0.089057 13 1 0 -2.558445 -0.097632 -0.421457 14 6 0 -1.014114 -1.174950 0.467408 15 1 0 0.003135 -1.182017 0.781209 16 1 0 -1.612490 -2.056148 0.575458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7587388 3.8778299 2.4063365 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 232.9477038286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.566044194 A.U. after 14 cycles Convg = 0.7673D-08 -V/T = 1.9996 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 -0.032082923 -0.037583928 -0.091048458 2 1 0.002472663 -0.003612491 0.000600344 3 1 -0.019933224 -0.053022030 -0.036266281 4 6 -0.020716441 -0.023540677 0.017986279 5 1 0.000976259 0.005535536 -0.003944342 6 6 0.011186609 -0.022163937 0.011760870 7 1 0.004301699 0.010344910 -0.003862135 8 1 -0.002958162 0.005487777 -0.010144835 9 6 0.019110778 -0.015459327 0.012121133 10 1 -0.008286733 0.008458957 0.001281951 11 1 -0.011634313 -0.001262304 -0.001917679 12 6 0.035010724 0.005928844 -0.007483202 13 1 -0.006580445 0.001499365 -0.000536786 14 6 -0.003913714 0.082279067 0.063817351 15 1 0.030453330 0.039512087 0.044624297 16 1 0.002593893 -0.002401851 0.003011490 ------------------------------------------------------------------- Cartesian Forces: Max 0.091048458 RMS 0.027165284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091665218 RMS 0.027929499 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.65D-01 DEPred=-2.79D-01 R= 5.92D-01 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5622D-01 Trust test= 5.92D-01 RLast= 2.52D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00718 0.01044 0.01216 0.02325 Eigenvalues --- 0.02682 0.02682 0.03496 0.03608 0.05279 Eigenvalues --- 0.05426 0.06696 0.07598 0.09714 0.09724 Eigenvalues --- 0.11124 0.12815 0.15108 0.15928 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.20041 0.21072 Eigenvalues --- 0.22080 0.28205 0.28237 0.28519 0.36270 Eigenvalues --- 0.37076 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51836 Eigenvalues --- 0.53929 2.20688 RFO step: Lambda=-5.46932065D-02 EMin= 2.39311653D-03 Quartic linear search produced a step of 0.26423. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.04065777 RMS(Int)= 0.02576218 Iteration 2 RMS(Cart)= 0.03259284 RMS(Int)= 0.00240666 Iteration 3 RMS(Cart)= 0.00096910 RMS(Int)= 0.00239819 Iteration 4 RMS(Cart)= 0.00002940 RMS(Int)= 0.00239819 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00239819 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00239819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02316 0.00426 0.00030 0.00886 0.00916 2.03232 R2 2.01179 0.00322 -0.00270 0.03117 0.02932 2.04111 R3 2.53796 -0.04335 -0.00608 -0.03721 -0.04388 2.49408 R4 3.04012 0.09140 0.01349 0.34031 0.35610 3.39622 R5 3.03724 0.09167 0.01351 0.34039 0.35636 3.39360 R6 2.02261 0.00288 0.00016 0.00646 0.00662 2.02923 R7 2.91733 -0.00640 0.00189 -0.02692 -0.02713 2.89020 R8 2.02487 0.01084 0.00076 0.02273 0.02348 2.04836 R9 2.02455 0.00983 0.00067 0.02077 0.02144 2.04599 R10 2.94904 0.02625 0.01027 -0.01911 -0.01033 2.93871 R11 2.02455 0.00984 0.00067 0.02078 0.02145 2.04601 R12 2.02487 0.01085 0.00076 0.02274 0.02350 2.04837 R13 2.91710 -0.00653 0.00183 -0.02656 -0.02683 2.89027 R14 2.02259 0.00282 0.00016 0.00636 0.00651 2.02911 R15 2.53784 -0.04346 -0.00611 -0.03715 -0.04386 2.49398 R16 2.01175 0.00310 -0.00271 0.03105 0.02912 2.04088 R17 2.02319 0.00438 0.00031 0.00911 0.00942 2.03261 A1 2.09299 -0.00117 0.00015 -0.01737 -0.01661 2.07638 A2 2.09796 0.00085 -0.00011 -0.00146 -0.00096 2.09699 A3 2.09199 -0.00020 -0.00011 0.01898 0.01755 2.10954 A4 2.07386 -0.00885 -0.00490 0.00966 0.00713 2.08098 A5 2.13681 0.02915 0.01016 0.04022 0.04551 2.18232 A6 2.07245 -0.02045 -0.00527 -0.04966 -0.05258 2.01987 A7 1.86806 -0.03759 -0.01125 0.02525 0.01292 1.88098 A8 1.88131 -0.00941 -0.00775 0.00367 0.00079 1.88210 A9 2.03402 0.08191 0.03260 -0.03152 -0.00519 2.02883 A10 1.92195 0.00645 0.00299 -0.01435 -0.01246 1.90949 A11 1.89373 -0.00518 -0.00447 -0.00359 -0.00452 1.88920 A12 1.86392 -0.03718 -0.01234 0.01972 0.00736 1.87128 A13 1.86397 -0.03711 -0.01233 0.01976 0.00743 1.87141 A14 1.89387 -0.00513 -0.00443 -0.00393 -0.00490 1.88898 A15 2.03362 0.08164 0.03250 -0.03117 -0.00485 2.02877 A16 1.92191 0.00642 0.00298 -0.01443 -0.01254 1.90937 A17 1.88143 -0.00931 -0.00772 0.00374 0.00086 1.88229 A18 1.86818 -0.03750 -0.01122 0.02521 0.01288 1.88106 A19 2.07273 -0.02021 -0.00520 -0.04967 -0.05256 2.02017 A20 2.13630 0.02884 0.01003 0.04091 0.04616 2.18247 A21 2.07408 -0.00878 -0.00484 0.00898 0.00646 2.08054 A22 2.09757 -0.00130 -0.00021 0.01451 0.01307 2.11064 A23 2.09231 0.00182 -0.00003 0.00262 0.00315 2.09546 A24 2.09306 -0.00104 0.00017 -0.01698 -0.01624 2.07682 D1 -0.00520 -0.00704 -0.00138 0.00769 0.00562 0.00041 D2 -3.13452 0.00812 0.00187 -0.01337 -0.01079 3.13788 D3 3.11233 -0.03186 -0.00773 0.01443 0.00414 3.11647 D4 -0.01699 -0.01670 -0.00449 -0.00663 -0.01227 -0.02926 D5 2.06197 -0.01505 -0.00119 0.03677 0.03185 2.09382 D6 -2.15416 -0.03235 -0.00841 0.03526 0.02449 -2.12967 D7 -0.06037 -0.03381 -0.00857 0.04289 0.03122 -0.02915 D8 -1.06735 0.00002 0.00205 0.01532 0.01558 -1.05177 D9 0.99970 -0.01727 -0.00517 0.01381 0.00823 1.00792 D10 3.09349 -0.01874 -0.00533 0.02145 0.01495 3.10844 D11 2.80213 -0.00509 0.00201 0.03395 0.03247 2.83459 D12 -1.40967 -0.02051 -0.00407 0.02566 0.01914 -1.39052 D13 0.69910 -0.01758 -0.00028 0.03425 0.02888 0.72798 D14 0.69335 -0.00804 -0.00179 0.02529 0.02263 0.71598 D15 2.76474 -0.02346 -0.00787 0.01700 0.00930 2.77405 D16 -1.40967 -0.02054 -0.00407 0.02559 0.01904 -1.39064 D17 -1.37797 0.00741 0.00430 0.03331 0.03570 -1.34228 D18 0.69342 -0.00802 -0.00178 0.02503 0.02237 0.71579 D19 2.80218 -0.00509 0.00202 0.03361 0.03211 2.83429 D20 3.09344 -0.01869 -0.00535 0.02192 0.01549 3.10893 D21 -0.06049 -0.03382 -0.00860 0.04354 0.03191 -0.02858 D22 0.99974 -0.01721 -0.00516 0.01396 0.00840 1.00815 D23 -2.15418 -0.03234 -0.00842 0.03558 0.02482 -2.12936 D24 -1.06738 0.00003 0.00204 0.01555 0.01583 -1.05155 D25 2.06188 -0.01510 -0.00121 0.03716 0.03225 2.09412 D26 -0.01687 -0.01648 -0.00446 -0.00644 -0.01192 -0.02879 D27 -3.13447 0.00815 0.00188 -0.01355 -0.01095 3.13776 D28 3.11238 -0.03170 -0.00772 0.01479 0.00464 3.11702 D29 -0.00522 -0.00706 -0.00138 0.00768 0.00560 0.00038 Item Value Threshold Converged? Maximum Force 0.091665 0.000450 NO RMS Force 0.027929 0.000300 NO Maximum Displacement 0.205790 0.001800 NO RMS Displacement 0.062865 0.001200 NO Predicted change in Energy=-4.260101D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.015245 -0.058679 -1.182917 2 1 0 2.567930 -0.961856 -1.371116 3 1 0 1.518229 0.061836 -0.231558 4 6 0 1.973622 0.895066 -2.094254 5 1 0 2.496508 0.757089 -3.021963 6 6 0 1.220854 2.218221 -1.946783 7 1 0 1.944620 3.021235 -2.025911 8 1 0 0.513261 2.289969 -2.763107 9 6 0 0.421807 2.411345 -0.626721 10 1 0 0.217550 3.469969 -0.527564 11 1 0 -0.513675 1.870850 -0.714423 12 6 0 1.112083 1.944969 0.655965 13 1 0 0.566589 2.110528 1.565899 14 6 0 2.300594 1.373990 0.712427 15 1 0 2.863551 1.173750 -0.187213 16 1 0 2.712499 1.079859 1.661512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075458 0.000000 3 H 1.080108 1.856990 0.000000 4 C 1.319809 2.079492 2.090763 0.000000 5 H 2.068618 2.384358 3.037559 1.073821 0.000000 6 C 2.529588 3.501270 2.771357 1.529427 2.217705 7 H 3.193978 4.084396 3.487056 2.127465 2.534376 8 H 3.204543 4.090680 3.518988 2.127386 2.519920 9 C 2.991557 4.066750 2.622687 2.619329 3.574651 10 H 4.014044 5.086938 3.659885 3.488328 4.333058 11 H 3.215277 4.236952 2.763028 3.007114 3.953025 12 C 2.865623 3.831211 2.121047 3.067287 4.105465 13 H 3.789466 4.697975 2.886799 4.105339 5.157990 14 C 2.392968 3.141465 1.795816 2.865961 3.790068 15 H 1.797201 2.459641 1.745913 2.122839 2.888622 16 H 3.142167 3.658734 2.458936 3.832214 4.699550 6 7 8 9 10 6 C 0.000000 7 H 1.083943 0.000000 8 H 1.082691 1.768332 0.000000 9 C 1.555100 2.156075 2.141785 0.000000 10 H 2.141885 2.330059 2.545093 1.082699 0.000000 11 H 2.155914 3.014399 2.329670 1.083952 1.768272 12 C 2.619311 3.007312 3.488218 1.529467 2.127570 13 H 3.574715 3.953410 4.333051 2.217889 2.520416 14 C 2.991648 3.215373 4.014089 2.529676 3.204649 15 H 2.624016 2.763774 3.661289 2.772530 3.519912 16 H 4.067021 4.237413 5.087068 3.500876 4.090165 11 12 13 14 15 11 H 0.000000 12 C 2.127568 0.000000 13 H 2.534617 1.073756 0.000000 14 C 3.194195 1.319759 2.068254 0.000000 15 H 3.488489 2.091260 3.037595 1.079985 0.000000 16 H 4.083985 2.078670 2.382509 1.075612 1.857260 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 1.092899 -1.163367 -0.485644 2 1 0 1.734181 -2.021766 -0.577937 3 1 0 0.084384 -1.220285 -0.868123 4 6 0 1.529567 -0.070978 0.112606 5 1 0 2.529451 -0.051278 0.503677 6 6 0 0.717497 1.211264 0.301133 7 1 0 0.638515 1.399353 1.365706 8 1 0 1.262401 2.020861 -0.167752 9 6 0 -0.716277 1.211969 -0.301053 10 1 0 -1.260485 2.022106 0.167727 11 1 0 -0.636877 1.400141 -1.365589 12 6 0 -1.529427 -0.069674 -0.112776 13 1 0 -2.529127 -0.049528 -0.504118 14 6 0 -1.094049 -1.162381 0.485723 15 1 0 -0.086237 -1.221123 0.869433 16 1 0 -1.737466 -2.019477 0.577049 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7738069 3.7477591 2.3901559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 231.8885270268 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.616304827 A.U. after 11 cycles Convg = 0.7765D-08 -V/T = 2.0003 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 -0.023786635 -0.033884855 -0.038387137 2 1 -0.000271132 -0.000859488 0.001089072 3 1 -0.003313468 -0.032680304 -0.033335828 4 6 -0.014387113 -0.005967287 -0.005590801 5 1 0.001026239 0.002415350 -0.001593086 6 6 0.007336309 -0.009623324 0.008974577 7 1 -0.000226098 0.002486255 -0.003437847 8 1 0.002019828 0.004365473 -0.003731891 9 6 0.009338590 -0.011086168 0.004158600 10 1 -0.006006069 0.000602040 0.000585074 11 1 -0.003578888 0.002232215 0.000461693 12 6 0.007124738 0.015034396 -0.000221870 13 1 -0.003119631 0.000133817 0.000000171 14 6 0.016247109 0.043333480 0.032815270 15 1 0.010196866 0.023964944 0.038626889 16 1 0.001399353 -0.000466545 -0.000412886 ------------------------------------------------------------------- Cartesian Forces: Max 0.043333480 RMS 0.015748840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.059107470 RMS 0.018854594 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.03D-02 DEPred=-4.26D-02 R= 1.18D+00 SS= 1.41D+00 RLast= 5.37D-01 DXNew= 8.4853D-01 1.6097D+00 Trust test= 1.18D+00 RLast= 5.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.049 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06773943 RMS(Int)= 0.08490817 Iteration 2 RMS(Cart)= 0.05012061 RMS(Int)= 0.04905988 Iteration 3 RMS(Cart)= 0.03904590 RMS(Int)= 0.01442446 Iteration 4 RMS(Cart)= 0.01700609 RMS(Int)= 0.00067709 Iteration 5 RMS(Cart)= 0.00005854 RMS(Int)= 0.00067587 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00067587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03232 0.00039 0.01833 0.00000 0.01833 2.05065 R2 2.04111 -0.01141 0.05863 0.00000 0.05857 2.09967 R3 2.49408 -0.01545 -0.08777 0.00000 -0.08757 2.40651 R4 3.39622 0.05815 0.71220 0.00000 0.71134 4.10756 R5 3.39360 0.05836 0.71272 0.00000 0.71248 4.10608 R6 2.02923 0.00157 0.01324 0.00000 0.01324 2.04247 R7 2.89020 -0.00257 -0.05426 0.00000 -0.05378 2.83641 R8 2.04836 0.00194 0.04697 0.00000 0.04697 2.09532 R9 2.04599 0.00178 0.04288 0.00000 0.04288 2.08887 R10 2.93871 0.02098 -0.02066 0.00000 -0.02029 2.91842 R11 2.04601 0.00178 0.04291 0.00000 0.04291 2.08891 R12 2.04837 0.00194 0.04700 0.00000 0.04700 2.09537 R13 2.89027 -0.00269 -0.05366 0.00000 -0.05310 2.83717 R14 2.02911 0.00161 0.01302 0.00000 0.01302 2.04213 R15 2.49398 -0.01540 -0.08771 0.00000 -0.08743 2.40655 R16 2.04088 -0.01138 0.05825 0.00000 0.05801 2.09889 R17 2.03261 0.00030 0.01885 0.00000 0.01885 2.05146 A1 2.07638 0.00092 -0.03323 0.00000 -0.03331 2.04306 A2 2.09699 0.00367 -0.00193 0.00000 -0.00201 2.09498 A3 2.10954 -0.00499 0.03510 0.00000 0.03528 2.14482 A4 2.08098 -0.00492 0.01425 0.00000 0.01355 2.09453 A5 2.18232 0.01476 0.09103 0.00000 0.09172 2.27405 A6 2.01987 -0.00980 -0.10517 0.00000 -0.10580 1.91408 A7 1.88098 -0.02795 0.02583 0.00000 0.02608 1.90706 A8 1.88210 -0.00694 0.00157 0.00000 0.00058 1.88268 A9 2.02883 0.05911 -0.01037 0.00000 -0.00900 2.01983 A10 1.90949 0.00413 -0.02492 0.00000 -0.02473 1.88476 A11 1.88920 -0.00258 -0.00905 0.00000 -0.00966 1.87955 A12 1.87128 -0.02714 0.01473 0.00000 0.01470 1.88598 A13 1.87141 -0.02712 0.01487 0.00000 0.01489 1.88629 A14 1.88898 -0.00256 -0.00979 0.00000 -0.01068 1.87830 A15 2.02877 0.05905 -0.00971 0.00000 -0.00793 2.02084 A16 1.90937 0.00413 -0.02509 0.00000 -0.02484 1.88452 A17 1.88229 -0.00694 0.00172 0.00000 0.00059 1.88289 A18 1.88106 -0.02794 0.02577 0.00000 0.02590 1.90696 A19 2.02017 -0.00977 -0.10513 0.00000 -0.10598 1.91418 A20 2.18247 0.01462 0.09233 0.00000 0.09349 2.27596 A21 2.08054 -0.00481 0.01291 0.00000 0.01196 2.09250 A22 2.11064 -0.00515 0.02614 0.00000 0.02676 2.13740 A23 2.09546 0.00390 0.00631 0.00000 0.00601 2.10147 A24 2.07682 0.00086 -0.03248 0.00000 -0.03278 2.04404 D1 0.00041 -0.00538 0.01124 0.00000 0.01220 0.01261 D2 3.13788 0.00514 -0.02158 0.00000 -0.02254 3.11533 D3 3.11647 -0.02399 0.00827 0.00000 0.00941 3.12588 D4 -0.02926 -0.01347 -0.02454 0.00000 -0.02533 -0.05458 D5 2.09382 -0.00991 0.06369 0.00000 0.06379 2.15761 D6 -2.12967 -0.02370 0.04899 0.00000 0.04887 -2.08080 D7 -0.02915 -0.02505 0.06244 0.00000 0.06238 0.03322 D8 -1.05177 0.00028 0.03116 0.00000 0.03205 -1.01972 D9 1.00792 -0.01351 0.01645 0.00000 0.01712 1.02505 D10 3.10844 -0.01485 0.02990 0.00000 0.03063 3.13907 D11 2.83459 -0.00357 0.06493 0.00000 0.06584 2.90044 D12 -1.39052 -0.01462 0.03829 0.00000 0.03892 -1.35160 D13 0.72798 -0.01265 0.05775 0.00000 0.05903 0.78701 D14 0.71598 -0.00557 0.04525 0.00000 0.04543 0.76141 D15 2.77405 -0.01661 0.01861 0.00000 0.01851 2.79256 D16 -1.39064 -0.01464 0.03807 0.00000 0.03862 -1.35202 D17 -1.34228 0.00550 0.07139 0.00000 0.07178 -1.27050 D18 0.71579 -0.00554 0.04474 0.00000 0.04486 0.76065 D19 2.83429 -0.00357 0.06421 0.00000 0.06497 2.89926 D20 3.10893 -0.01482 0.03099 0.00000 0.03201 3.14094 D21 -0.02858 -0.02504 0.06382 0.00000 0.06406 0.03548 D22 1.00815 -0.01348 0.01681 0.00000 0.01754 1.02569 D23 -2.12936 -0.02370 0.04964 0.00000 0.04958 -2.07978 D24 -1.05155 0.00031 0.03166 0.00000 0.03269 -1.01887 D25 2.09412 -0.00991 0.06450 0.00000 0.06473 2.15886 D26 -0.02879 -0.01338 -0.02384 0.00000 -0.02417 -0.05296 D27 3.13776 0.00516 -0.02191 0.00000 -0.02286 3.11489 D28 3.11702 -0.02392 0.00928 0.00000 0.01086 3.12788 D29 0.00038 -0.00538 0.01121 0.00000 0.01216 0.01254 Item Value Threshold Converged? Maximum Force 0.059107 0.000450 NO RMS Force 0.018855 0.000300 NO Maximum Displacement 0.406942 0.001800 NO RMS Displacement 0.123936 0.001200 NO Predicted change in Energy=-1.873954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.953501 -0.146471 -1.296554 2 1 0 2.497473 -1.040620 -1.583183 3 1 0 1.457514 -0.153509 -0.302325 4 6 0 1.928650 0.861364 -2.074615 5 1 0 2.439728 0.822365 -3.026174 6 6 0 1.235205 2.184384 -1.927465 7 1 0 1.982432 2.999821 -2.005871 8 1 0 0.524860 2.290331 -2.767734 9 6 0 0.453713 2.388952 -0.611231 10 1 0 0.211320 3.463565 -0.519723 11 1 0 -0.499634 1.829176 -0.696483 12 6 0 1.164588 1.968337 0.642502 13 1 0 0.532498 2.154426 1.499026 14 6 0 2.335106 1.494908 0.808439 15 1 0 3.015484 1.275467 -0.041591 16 1 0 2.698829 1.265644 1.805254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085155 0.000000 3 H 1.111100 1.873253 0.000000 4 C 1.273471 2.045142 2.095935 0.000000 5 H 2.041236 2.357173 3.055556 1.080827 0.000000 6 C 2.519302 3.480301 2.855913 1.500966 2.124413 7 H 3.225387 4.095008 3.622305 2.140237 2.447744 8 H 3.184869 4.048406 3.594501 2.119666 2.426610 9 C 3.024468 4.108967 2.750845 2.578847 3.497198 10 H 4.083017 5.161891 3.831903 3.484015 4.268962 11 H 3.206421 4.243184 2.813685 2.955075 3.883423 12 C 2.975691 3.972918 2.341097 3.031815 4.049495 13 H 3.889556 4.854838 3.070356 4.048723 5.088157 14 C 2.696432 3.489287 2.172843 2.979696 3.894550 15 H 2.173626 2.830036 2.130076 2.342195 3.073196 16 H 3.488666 4.103767 2.827852 3.976179 4.858634 6 7 8 9 10 6 C 0.000000 7 H 1.108798 0.000000 8 H 1.105381 1.791180 0.000000 9 C 1.544360 2.157582 2.159929 0.000000 10 H 2.160181 2.358077 2.555061 1.105405 0.000000 11 H 2.156654 3.040650 2.356339 1.108823 1.791069 12 C 2.579999 2.957483 3.484629 1.501368 2.120187 13 H 3.497934 3.886039 4.268931 2.124711 2.427417 14 C 3.028256 3.210838 4.086405 2.520797 3.185921 15 H 2.748098 2.810514 3.829492 2.850791 3.588832 16 H 4.113328 4.247972 5.166076 3.484503 4.052662 11 12 13 14 15 11 H 0.000000 12 C 2.140532 0.000000 13 H 2.447723 1.080648 0.000000 14 C 3.226806 1.273493 2.039919 0.000000 15 H 3.618222 2.091379 3.051440 1.110684 0.000000 16 H 4.099563 2.049308 2.361502 1.085585 1.873820 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 1.247729 -1.137632 -0.498957 2 1 0 1.973800 -1.943124 -0.538533 3 1 0 0.282581 -1.300855 -1.024687 4 6 0 1.508139 -0.076348 0.154947 5 1 0 2.457401 0.027399 0.661233 6 6 0 0.699001 1.174642 0.337206 7 1 0 0.548654 1.358571 1.420257 8 1 0 1.281945 2.018667 -0.074696 9 6 0 -0.690528 1.178455 -0.336770 10 1 0 -1.268762 2.026190 0.074219 11 1 0 -0.537787 1.361439 -1.419672 12 6 0 -1.507724 -0.067922 -0.155540 13 1 0 -2.455235 0.041180 -0.663594 14 6 0 -1.257253 -1.131275 0.498927 15 1 0 -0.293231 -1.293755 1.026073 16 1 0 -1.985553 -1.935230 0.540523 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8550150 3.4888892 2.3492651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 230.4918249355 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.652188799 A.U. after 12 cycles Convg = 0.4483D-08 -V/T = 2.0007 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 -0.014709855 -0.067893075 0.044192101 2 1 -0.004746958 0.004377389 0.003862944 3 1 0.011385803 -0.009509277 -0.034953102 4 6 -0.001303402 0.045511236 -0.059123960 5 1 0.002527673 -0.005376030 0.002292662 6 6 -0.001855365 0.016291103 0.004876060 7 1 -0.008339737 -0.011820886 -0.002721974 8 1 0.010582290 0.001750178 0.008020201 9 6 -0.009546304 -0.002003429 -0.013901187 10 1 -0.001184665 -0.013338890 -0.000636150 11 1 0.010997951 0.008532485 0.004934759 12 6 -0.064890292 0.036394708 0.008108619 13 1 0.004103552 -0.003170807 0.003208998 14 6 0.080751588 -0.013563361 0.006649496 15 1 -0.013382967 0.012342936 0.032883160 16 1 -0.000389311 0.001475721 -0.007692626 ------------------------------------------------------------------- Cartesian Forces: Max 0.080751588 RMS 0.024631786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.055848412 RMS 0.014278906 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00712 0.01158 0.01316 0.02214 Eigenvalues --- 0.02682 0.02682 0.03454 0.03466 0.03920 Eigenvalues --- 0.05211 0.05438 0.06173 0.09468 0.09641 Eigenvalues --- 0.09711 0.12414 0.13742 0.15719 0.15961 Eigenvalues --- 0.15995 0.16000 0.16213 0.18884 0.20876 Eigenvalues --- 0.22039 0.28164 0.28399 0.28481 0.36908 Eigenvalues --- 0.37079 0.37202 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37993 0.53811 Eigenvalues --- 0.60409 1.43753 RFO step: Lambda=-2.95744880D-02 EMin= 2.39508411D-03 Quartic linear search produced a step of 0.07679. Iteration 1 RMS(Cart)= 0.05140301 RMS(Int)= 0.00665682 Iteration 2 RMS(Cart)= 0.00863602 RMS(Int)= 0.00011583 Iteration 3 RMS(Cart)= 0.00002679 RMS(Int)= 0.00011500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05065 -0.00701 0.00141 -0.01440 -0.01299 2.03766 R2 2.09967 -0.03017 0.00450 -0.05403 -0.04953 2.05015 R3 2.40651 0.05585 -0.00672 0.09942 0.09268 2.49919 R4 4.10756 0.02244 0.05462 0.18417 0.23883 4.34638 R5 4.10608 0.02250 0.05471 0.18466 0.23938 4.34546 R6 2.04247 -0.00063 0.00102 0.00059 0.00161 2.04408 R7 2.83641 0.00900 -0.00413 0.02103 0.01688 2.85329 R8 2.09532 -0.01412 0.00361 -0.02749 -0.02388 2.07144 R9 2.08887 -0.01273 0.00329 -0.02464 -0.02135 2.06752 R10 2.91842 0.01396 -0.00156 0.00942 0.00784 2.92626 R11 2.08891 -0.01276 0.00329 -0.02471 -0.02142 2.06750 R12 2.09537 -0.01414 0.00361 -0.02754 -0.02393 2.07145 R13 2.83717 0.00857 -0.00408 0.01986 0.01576 2.85293 R14 2.04213 -0.00040 0.00100 0.00111 0.00211 2.04424 R15 2.40655 0.05580 -0.00671 0.09943 0.09270 2.49925 R16 2.09889 -0.02970 0.00445 -0.05299 -0.04852 2.05037 R17 2.05146 -0.00751 0.00145 -0.01554 -0.01409 2.03737 A1 2.04306 0.00105 -0.00256 -0.01209 -0.01466 2.02840 A2 2.09498 0.00653 -0.00015 0.02347 0.02331 2.11829 A3 2.14482 -0.00777 0.00271 -0.01165 -0.00897 2.13585 A4 2.09453 -0.00161 0.00104 -0.00693 -0.00587 2.08866 A5 2.27405 -0.00892 0.00704 -0.03116 -0.02417 2.24987 A6 1.91408 0.01066 -0.00812 0.03817 0.03006 1.94414 A7 1.90706 -0.01473 0.00200 0.00333 0.00485 1.91191 A8 1.88268 -0.00337 0.00004 -0.01691 -0.01681 1.86587 A9 2.01983 0.02660 -0.00069 0.01055 0.00959 2.02942 A10 1.88476 0.00108 -0.00190 -0.02551 -0.02742 1.85734 A11 1.87955 0.00153 -0.00074 0.02548 0.02453 1.90408 A12 1.88598 -0.01232 0.00113 0.00010 0.00133 1.88731 A13 1.88629 -0.01230 0.00114 0.00016 0.00140 1.88769 A14 1.87830 0.00169 -0.00082 0.02636 0.02535 1.90364 A15 2.02084 0.02645 -0.00061 0.00998 0.00909 2.02993 A16 1.88452 0.00107 -0.00191 -0.02519 -0.02712 1.85740 A17 1.88289 -0.00339 0.00005 -0.01728 -0.01717 1.86571 A18 1.90696 -0.01474 0.00199 0.00307 0.00458 1.91154 A19 1.91418 0.01063 -0.00814 0.03776 0.02964 1.94382 A20 2.27596 -0.00942 0.00718 -0.03293 -0.02582 2.25014 A21 2.09250 -0.00109 0.00092 -0.00474 -0.00380 2.08871 A22 2.13740 -0.00648 0.00205 -0.00663 -0.00462 2.13278 A23 2.10147 0.00540 0.00046 0.01901 0.01946 2.12093 A24 2.04404 0.00090 -0.00252 -0.01266 -0.01519 2.02885 D1 0.01261 -0.00298 0.00094 -0.01638 -0.01542 -0.00281 D2 3.11533 0.00188 -0.00173 -0.01237 -0.01413 3.10121 D3 3.12588 -0.01118 0.00072 -0.02797 -0.02724 3.09864 D4 -0.05458 -0.00633 -0.00194 -0.02397 -0.02594 -0.08053 D5 2.15761 -0.00280 0.00490 0.01374 0.01855 2.17616 D6 -2.08080 -0.01138 0.00375 -0.02424 -0.02048 -2.10128 D7 0.03322 -0.01214 0.00479 -0.02989 -0.02517 0.00805 D8 -1.01972 0.00150 0.00246 0.01679 0.01923 -1.00050 D9 1.02505 -0.00708 0.00131 -0.02119 -0.01980 1.00525 D10 3.13907 -0.00785 0.00235 -0.02684 -0.02450 3.11457 D11 2.90044 -0.00150 0.00506 0.06790 0.07304 2.97348 D12 -1.35160 -0.00572 0.00299 0.05221 0.05515 -1.29645 D13 0.78701 -0.00553 0.00453 0.08350 0.08819 0.87520 D14 0.76141 -0.00172 0.00349 0.03657 0.03994 0.80135 D15 2.79256 -0.00593 0.00142 0.02088 0.02205 2.81460 D16 -1.35202 -0.00575 0.00297 0.05217 0.05509 -1.29693 D17 -1.27050 0.00260 0.00551 0.05311 0.05864 -1.21186 D18 0.76065 -0.00161 0.00344 0.03743 0.04075 0.80140 D19 2.89926 -0.00143 0.00499 0.06871 0.07379 2.97305 D20 3.14094 -0.00790 0.00246 -0.02709 -0.02465 3.11630 D21 0.03548 -0.01220 0.00492 -0.03038 -0.02554 0.00995 D22 1.02569 -0.00709 0.00135 -0.02085 -0.01942 1.00626 D23 -2.07978 -0.01139 0.00381 -0.02413 -0.02031 -2.10009 D24 -1.01887 0.00152 0.00251 0.01711 0.01958 -0.99929 D25 2.15886 -0.00278 0.00497 0.01382 0.01869 2.17755 D26 -0.05296 -0.00647 -0.00186 -0.02511 -0.02701 -0.07997 D27 3.11489 0.00190 -0.00176 -0.01191 -0.01369 3.10120 D28 3.12788 -0.01131 0.00083 -0.02932 -0.02848 3.09939 D29 0.01254 -0.00295 0.00093 -0.01612 -0.01516 -0.00262 Item Value Threshold Converged? Maximum Force 0.055848 0.000450 NO RMS Force 0.014279 0.000300 NO Maximum Displacement 0.142430 0.001800 NO RMS Displacement 0.054658 0.001200 NO Predicted change in Energy=-1.673128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.921363 -0.198322 -1.325775 2 1 0 2.422914 -1.111075 -1.605096 3 1 0 1.443367 -0.192780 -0.351878 4 6 0 1.932923 0.862830 -2.114998 5 1 0 2.456810 0.821307 -3.060432 6 6 0 1.255802 2.198044 -1.918784 7 1 0 2.000612 2.999780 -1.982371 8 1 0 0.577447 2.338278 -2.765652 9 6 0 0.439276 2.367453 -0.613995 10 1 0 0.155521 3.420218 -0.523634 11 1 0 -0.495180 1.800941 -0.700162 12 6 0 1.141337 1.990589 0.668306 13 1 0 0.509411 2.163220 1.529171 14 6 0 2.372938 1.540217 0.839929 15 1 0 3.028345 1.316423 0.004704 16 1 0 2.768381 1.341015 1.822939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078282 0.000000 3 H 1.084890 1.836664 0.000000 4 C 1.322516 2.096758 2.112480 0.000000 5 H 2.082158 2.419350 3.064589 1.081678 0.000000 6 C 2.556794 3.522899 2.864684 1.509896 2.154341 7 H 3.265770 4.149675 3.627875 2.142132 2.473070 8 H 3.211494 4.080524 3.603107 2.106564 2.433126 9 C 3.047362 4.125198 2.762553 2.597668 3.527898 10 H 4.105540 5.181047 3.839506 3.497403 4.299489 11 H 3.198144 4.220666 2.802533 2.962684 3.904459 12 C 3.062047 4.053532 2.428806 3.105677 4.123249 13 H 3.964998 4.919973 3.156162 4.122786 5.163095 14 C 2.813665 3.606937 2.299519 3.063341 3.966949 15 H 2.300008 2.975021 2.217431 2.428751 3.157032 16 H 3.605745 4.228891 2.972881 4.053886 4.920821 6 7 8 9 10 6 C 0.000000 7 H 1.096160 0.000000 8 H 1.094083 1.754000 0.000000 9 C 1.548511 2.170267 2.156287 0.000000 10 H 2.156564 2.389360 2.524928 1.094073 0.000000 11 H 2.169947 3.051271 2.388621 1.096162 1.754033 12 C 2.597917 2.963597 3.497275 1.509706 2.106275 13 H 3.527989 3.905693 4.298929 2.154018 2.432960 14 C 3.048151 3.199114 4.106204 2.556807 3.211020 15 H 2.760248 2.799713 3.837442 2.861945 3.599751 16 H 4.125879 4.221534 5.181688 3.523769 4.081241 11 12 13 14 15 11 H 0.000000 12 C 2.141696 0.000000 13 H 2.471918 1.081767 0.000000 14 C 3.265878 1.322547 2.082287 0.000000 15 H 3.625854 2.110845 3.063673 1.085008 0.000000 16 H 4.150711 2.098189 2.421831 1.078130 1.836889 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 1.301292 -1.140995 -0.532028 2 1 0 2.024878 -1.936939 -0.606781 3 1 0 0.359898 -1.299064 -1.047565 4 6 0 1.541653 -0.057382 0.187040 5 1 0 2.480696 0.037144 0.715520 6 6 0 0.680408 1.169103 0.370828 7 1 0 0.505928 1.337844 1.439776 8 1 0 1.263210 2.023515 0.013980 9 6 0 -0.679053 1.169545 -0.370626 10 1 0 -1.261561 2.024288 -0.014121 11 1 0 -0.503982 1.338032 -1.439519 12 6 0 -1.541337 -0.056098 -0.187658 13 1 0 -2.479444 0.039138 -0.717852 14 6 0 -1.303269 -1.139609 0.532383 15 1 0 -0.361951 -1.295127 1.049080 16 1 0 -2.025825 -1.936216 0.607845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7677884 3.3121002 2.2927954 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.5192550686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.670103230 A.U. after 11 cycles Convg = 0.4145D-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 -0.008524543 -0.003428242 -0.004616519 2 1 -0.000965032 0.003212671 -0.001045524 3 1 0.002695417 -0.004981558 -0.017124429 4 6 0.000287495 -0.008842513 -0.008984888 5 1 -0.000016514 -0.004411526 0.003081352 6 6 -0.001912693 0.004761176 0.005576774 7 1 -0.002637452 -0.006066463 0.000883444 8 1 0.003137166 0.001478752 0.003572914 9 6 -0.000289334 -0.002072278 -0.007339239 10 1 -0.000528531 -0.004698218 -0.001556356 11 1 0.006157977 0.001702559 0.001900806 12 6 0.002372279 0.005555121 0.011596928 13 1 0.005020485 -0.001794578 0.000823118 14 6 0.003470219 0.009768310 -0.000044999 15 1 -0.005442995 0.008457889 0.015003373 16 1 -0.002823943 0.001358897 -0.001726754 ------------------------------------------------------------------- Cartesian Forces: Max 0.017124429 RMS 0.005649821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019921894 RMS 0.006708654 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.79D-02 DEPred=-1.67D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 4.34D-01 DXNew= 1.4270D+00 1.3029D+00 Trust test= 1.07D+00 RLast= 4.34D-01 DXMaxT set to 1.30D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00692 0.01131 0.01299 0.02264 Eigenvalues --- 0.02682 0.02684 0.03009 0.03363 0.03607 Eigenvalues --- 0.05080 0.05410 0.05980 0.09528 0.09816 Eigenvalues --- 0.09939 0.12410 0.13663 0.15657 0.15808 Eigenvalues --- 0.15995 0.16000 0.16141 0.18835 0.20186 Eigenvalues --- 0.22007 0.27870 0.28254 0.28490 0.35047 Eigenvalues --- 0.36864 0.37127 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37275 0.53835 Eigenvalues --- 0.74077 1.46428 RFO step: Lambda=-1.25955235D-02 EMin= 2.40395036D-03 Quartic linear search produced a step of 0.41561. Iteration 1 RMS(Cart)= 0.09050912 RMS(Int)= 0.01949313 Iteration 2 RMS(Cart)= 0.02857850 RMS(Int)= 0.00036135 Iteration 3 RMS(Cart)= 0.00023204 RMS(Int)= 0.00032942 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00032942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03766 -0.00290 -0.00540 -0.00681 -0.01221 2.02545 R2 2.05015 -0.01252 -0.02058 -0.02180 -0.04250 2.00765 R3 2.49919 -0.01617 0.03852 -0.04153 -0.00283 2.49636 R4 4.34638 0.01399 0.09926 0.21855 0.31752 4.66390 R5 4.34546 0.01398 0.09949 0.21870 0.31784 4.66331 R6 2.04408 -0.00253 0.00067 -0.00605 -0.00538 2.03869 R7 2.85329 0.00321 0.00701 0.00081 0.00817 2.86146 R8 2.07144 -0.00628 -0.00993 -0.01316 -0.02309 2.04835 R9 2.06752 -0.00452 -0.00887 -0.00781 -0.01668 2.05083 R10 2.92626 0.00498 0.00326 -0.01175 -0.00832 2.91794 R11 2.06750 -0.00451 -0.00890 -0.00777 -0.01668 2.05082 R12 2.07145 -0.00628 -0.00994 -0.01315 -0.02310 2.04835 R13 2.85293 0.00331 0.00655 0.00143 0.00832 2.86125 R14 2.04424 -0.00256 0.00088 -0.00619 -0.00531 2.03893 R15 2.49925 -0.01622 0.03853 -0.04161 -0.00290 2.49635 R16 2.05037 -0.01252 -0.02017 -0.02191 -0.04216 2.00821 R17 2.03737 -0.00286 -0.00586 -0.00661 -0.01246 2.02491 A1 2.02840 0.00431 -0.00609 0.02009 0.01385 2.04226 A2 2.11829 0.00029 0.00969 -0.00161 0.00793 2.12622 A3 2.13585 -0.00473 -0.00373 -0.01811 -0.02158 2.11426 A4 2.08866 -0.00237 -0.00244 -0.00858 -0.01140 2.07726 A5 2.24987 -0.00466 -0.01005 -0.03544 -0.04475 2.20513 A6 1.94414 0.00709 0.01249 0.04395 0.05608 2.00021 A7 1.91191 -0.00917 0.00202 -0.00123 0.00049 1.91240 A8 1.86587 -0.00351 -0.00699 -0.00184 -0.00941 1.85646 A9 2.02942 0.01992 0.00398 0.00254 0.00713 2.03655 A10 1.85734 0.00236 -0.01140 0.00148 -0.00979 1.84755 A11 1.90408 -0.00204 0.01020 0.00629 0.01585 1.91993 A12 1.88731 -0.00881 0.00055 -0.00759 -0.00694 1.88038 A13 1.88769 -0.00884 0.00058 -0.00801 -0.00733 1.88036 A14 1.90364 -0.00199 0.01053 0.00645 0.01638 1.92002 A15 2.02993 0.01984 0.00378 0.00249 0.00683 2.03675 A16 1.85740 0.00234 -0.01127 0.00139 -0.00976 1.84764 A17 1.86571 -0.00347 -0.00714 -0.00174 -0.00945 1.85627 A18 1.91154 -0.00914 0.00190 -0.00096 0.00066 1.91220 A19 1.94382 0.00713 0.01232 0.04402 0.05599 1.99981 A20 2.25014 -0.00476 -0.01073 -0.03543 -0.04546 2.20467 A21 2.08871 -0.00231 -0.00158 -0.00866 -0.01060 2.07811 A22 2.13278 -0.00427 -0.00192 -0.01595 -0.01767 2.11511 A23 2.12093 -0.00011 0.00809 -0.00341 0.00456 2.12549 A24 2.02885 0.00425 -0.00631 0.01969 0.01325 2.04210 D1 -0.00281 -0.00138 -0.00641 -0.00863 -0.01496 -0.01777 D2 3.10121 0.00111 -0.00587 -0.01021 -0.01616 3.08504 D3 3.09864 -0.00538 -0.01132 0.00321 -0.00780 3.09084 D4 -0.08053 -0.00289 -0.01078 0.00163 -0.00900 -0.08953 D5 2.17616 -0.00188 0.00771 -0.02410 -0.01596 2.16020 D6 -2.10128 -0.00557 -0.00851 -0.02396 -0.03212 -2.13340 D7 0.00805 -0.00667 -0.01046 -0.03351 -0.04358 -0.03554 D8 -1.00050 0.00030 0.00799 -0.02635 -0.01819 -1.01869 D9 1.00525 -0.00339 -0.00823 -0.02622 -0.03435 0.97090 D10 3.11457 -0.00449 -0.01018 -0.03577 -0.04582 3.06876 D11 2.97348 0.00086 0.03036 0.11565 0.14657 3.12004 D12 -1.29645 -0.00217 0.02292 0.11638 0.13961 -1.15684 D13 0.87520 -0.00113 0.03665 0.12236 0.15990 1.03510 D14 0.80135 -0.00017 0.01660 0.11013 0.12673 0.92808 D15 2.81460 -0.00320 0.00916 0.11086 0.11978 2.93438 D16 -1.29693 -0.00216 0.02290 0.11685 0.14006 -1.15687 D17 -1.21186 0.00286 0.02437 0.10916 0.13378 -1.07807 D18 0.80140 -0.00017 0.01694 0.10989 0.12683 0.92823 D19 2.97305 0.00088 0.03067 0.11588 0.14712 3.12017 D20 3.11630 -0.00453 -0.01024 -0.03628 -0.04642 3.06988 D21 0.00995 -0.00671 -0.01061 -0.03385 -0.04410 -0.03415 D22 1.00626 -0.00338 -0.00807 -0.02624 -0.03421 0.97205 D23 -2.10009 -0.00556 -0.00844 -0.02381 -0.03190 -2.13199 D24 -0.99929 0.00029 0.00814 -0.02647 -0.01817 -1.01745 D25 2.17755 -0.00189 0.00777 -0.02404 -0.01585 2.16170 D26 -0.07997 -0.00295 -0.01123 0.00018 -0.01093 -0.09090 D27 3.10120 0.00111 -0.00569 -0.01030 -0.01607 3.08513 D28 3.09939 -0.00544 -0.01184 0.00195 -0.00962 3.08977 D29 -0.00262 -0.00138 -0.00630 -0.00854 -0.01476 -0.01738 Item Value Threshold Converged? Maximum Force 0.019922 0.000450 NO RMS Force 0.006709 0.000300 NO Maximum Displacement 0.292034 0.001800 NO RMS Displacement 0.094840 0.001200 NO Predicted change in Energy=-7.920570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.854471 -0.230052 -1.392331 2 1 0 2.290247 -1.165459 -1.682013 3 1 0 1.375334 -0.193804 -0.444802 4 6 0 1.937336 0.843657 -2.157426 5 1 0 2.472539 0.780273 -3.091992 6 6 0 1.304714 2.191828 -1.883399 7 1 0 2.070288 2.959177 -1.884706 8 1 0 0.666212 2.408541 -2.733768 9 6 0 0.443467 2.307109 -0.606983 10 1 0 0.083569 3.328890 -0.542148 11 1 0 -0.440700 1.686844 -0.698872 12 6 0 1.133899 2.013971 0.708272 13 1 0 0.520843 2.171932 1.581974 14 6 0 2.389594 1.634981 0.865327 15 1 0 3.009735 1.424700 0.028349 16 1 0 2.819720 1.495553 1.836789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071822 0.000000 3 H 1.062402 1.819854 0.000000 4 C 1.321018 2.094543 2.079724 0.000000 5 H 2.071620 2.409802 3.026598 1.078829 0.000000 6 C 2.531578 3.504741 2.786716 1.514222 2.194766 7 H 3.234222 4.135467 3.535191 2.137166 2.523285 8 H 3.189606 4.064131 3.537572 2.096852 2.458129 9 C 3.007473 4.077379 2.673808 2.603308 3.552975 10 H 4.065092 5.134968 3.753333 3.495992 4.324850 11 H 3.069721 4.069432 2.626665 2.914344 3.877609 12 C 3.157119 4.142388 2.502427 3.198026 4.213783 13 H 4.049023 4.992253 3.230277 4.213536 5.252789 14 C 2.976865 3.786987 2.467715 3.157177 4.049417 15 H 2.468030 3.186209 2.348338 2.503051 3.231160 16 H 3.786376 4.443343 3.185253 4.142140 4.992498 6 7 8 9 10 6 C 0.000000 7 H 1.083942 0.000000 8 H 1.085254 1.730761 0.000000 9 C 1.544109 2.168944 2.140821 0.000000 10 H 2.140808 2.426150 2.447389 1.085249 0.000000 11 H 2.169005 3.054520 2.426294 1.083939 1.730819 12 C 2.603376 2.914408 3.496005 1.514108 2.096605 13 H 3.552979 3.877939 4.324667 2.194492 2.457977 14 C 3.007081 3.068897 4.064717 2.531178 3.188740 15 H 2.674016 2.626207 3.753576 2.787118 3.537493 16 H 4.076744 4.068583 5.134309 3.503887 4.062879 11 12 13 14 15 11 H 0.000000 12 C 2.136920 0.000000 13 H 2.522327 1.078956 0.000000 14 C 3.234188 1.321011 2.072229 0.000000 15 H 3.535968 2.080456 3.027655 1.062697 0.000000 16 H 4.134792 2.093872 2.409825 1.071535 1.819775 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 1.380014 -1.095223 -0.557860 2 1 0 2.116290 -1.864906 -0.677385 3 1 0 0.462551 -1.220022 -1.078807 4 6 0 1.582544 -0.053659 0.229041 5 1 0 2.508411 0.014905 0.778532 6 6 0 0.647352 1.121787 0.420383 7 1 0 0.406751 1.226944 1.472040 8 1 0 1.213277 2.009112 0.155505 9 6 0 -0.647819 1.121504 -0.420334 10 1 0 -1.214316 2.008363 -0.155144 11 1 0 -0.407371 1.227020 -1.471988 12 6 0 -1.582439 -0.054332 -0.229498 13 1 0 -2.507796 0.013885 -0.780139 14 6 0 -1.379663 -1.095128 0.558344 15 1 0 -0.462172 -1.220111 1.079799 16 1 0 -2.115564 -1.864886 0.677129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9500144 3.0968417 2.2811075 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 227.1028335217 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.679503757 A.U. after 11 cycles Convg = 0.3547D-08 -V/T = 2.0015 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 -0.000680402 0.003020420 -0.012613799 2 1 0.001510173 -0.000592735 -0.001162664 3 1 -0.004356180 -0.004729752 0.001776167 4 6 -0.001623590 -0.009379648 -0.000262167 5 1 -0.001321070 0.000719945 0.000716633 6 6 -0.000620489 -0.003039649 0.000683194 7 1 0.002299285 0.000673622 0.002587391 8 1 -0.001734083 0.002238499 -0.000866219 9 6 0.002871882 0.000150921 0.001125250 10 1 -0.001579081 0.001847602 -0.001738257 11 1 -0.000093591 -0.003408498 -0.000876415 12 6 0.007846503 0.001732832 0.005010015 13 1 0.000424154 0.000552875 -0.001564745 14 6 -0.008429179 0.008118723 0.005358887 15 1 0.005998306 0.002575004 -0.000189502 16 1 -0.000512639 -0.000480161 0.002016230 ------------------------------------------------------------------- Cartesian Forces: Max 0.012613799 RMS 0.003759115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009275799 RMS 0.003136197 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -9.40D-03 DEPred=-7.92D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 6.39D-01 DXNew= 2.1912D+00 1.9156D+00 Trust test= 1.19D+00 RLast= 6.39D-01 DXMaxT set to 1.92D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00665 0.01055 0.01263 0.01836 Eigenvalues --- 0.02401 0.02683 0.02703 0.03308 0.03515 Eigenvalues --- 0.04971 0.05370 0.05819 0.09473 0.09913 Eigenvalues --- 0.10206 0.12361 0.13602 0.15613 0.15994 Eigenvalues --- 0.16000 0.16087 0.16736 0.18767 0.20488 Eigenvalues --- 0.22000 0.27524 0.28303 0.28505 0.36810 Eigenvalues --- 0.36993 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.42033 0.53882 Eigenvalues --- 0.74338 1.41099 RFO step: Lambda=-5.29705663D-03 EMin= 2.33074457D-03 Quartic linear search produced a step of 0.62840. Iteration 1 RMS(Cart)= 0.09371677 RMS(Int)= 0.02180157 Iteration 2 RMS(Cart)= 0.02576566 RMS(Int)= 0.00026922 Iteration 3 RMS(Cart)= 0.00020133 RMS(Int)= 0.00024582 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00024582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02545 0.00145 -0.00767 0.00799 0.00032 2.02577 R2 2.00765 0.00584 -0.02671 0.03667 0.00988 2.01753 R3 2.49636 -0.00925 -0.00178 -0.00020 -0.00183 2.49453 R4 4.66390 0.00783 0.19953 0.12278 0.32209 4.98599 R5 4.66331 0.00783 0.19973 0.12272 0.32220 4.98550 R6 2.03869 -0.00132 -0.00338 -0.00115 -0.00454 2.03415 R7 2.86146 0.00061 0.00514 -0.00405 0.00138 2.86284 R8 2.04835 0.00210 -0.01451 0.01455 0.00004 2.04840 R9 2.05083 0.00215 -0.01048 0.01292 0.00243 2.05327 R10 2.91794 0.00060 -0.00523 -0.01308 -0.01820 2.89974 R11 2.05082 0.00216 -0.01048 0.01295 0.00247 2.05330 R12 2.04835 0.00210 -0.01451 0.01456 0.00005 2.04839 R13 2.86125 0.00072 0.00523 -0.00374 0.00178 2.86303 R14 2.03893 -0.00143 -0.00334 -0.00147 -0.00481 2.03412 R15 2.49635 -0.00928 -0.00182 -0.00021 -0.00189 2.49446 R16 2.00821 0.00559 -0.02649 0.03585 0.00928 2.01749 R17 2.02491 0.00168 -0.00783 0.00874 0.00091 2.02582 A1 2.04226 0.00112 0.00871 -0.00579 0.00280 2.04505 A2 2.12622 -0.00139 0.00499 -0.00842 -0.00355 2.12268 A3 2.11426 0.00021 -0.01356 0.01393 0.00058 2.11484 A4 2.07726 0.00035 -0.00716 0.01618 0.00861 2.08587 A5 2.20513 0.00117 -0.02812 0.00903 -0.01855 2.18658 A6 2.00021 -0.00148 0.03524 -0.02438 0.01046 2.01067 A7 1.91240 -0.00321 0.00031 0.01268 0.01291 1.92530 A8 1.85646 -0.00054 -0.00591 0.01529 0.00888 1.86533 A9 2.03655 0.00824 0.00448 -0.01503 -0.01005 2.02650 A10 1.84755 0.00166 -0.00615 0.00729 0.00112 1.84867 A11 1.91993 -0.00212 0.00996 -0.01400 -0.00438 1.91555 A12 1.88038 -0.00450 -0.00436 -0.00336 -0.00766 1.87271 A13 1.88036 -0.00449 -0.00461 -0.00324 -0.00779 1.87257 A14 1.92002 -0.00212 0.01029 -0.01423 -0.00427 1.91575 A15 2.03675 0.00818 0.00429 -0.01514 -0.01038 2.02637 A16 1.84764 0.00164 -0.00613 0.00716 0.00101 1.84865 A17 1.85627 -0.00051 -0.00594 0.01538 0.00895 1.86521 A18 1.91220 -0.00317 0.00042 0.01295 0.01329 1.92549 A19 1.99981 -0.00143 0.03518 -0.02407 0.01074 2.01055 A20 2.20467 0.00128 -0.02857 0.00995 -0.01812 2.18655 A21 2.07811 0.00019 -0.00666 0.01495 0.00791 2.08602 A22 2.11511 0.00004 -0.01110 0.01161 0.00069 2.11580 A23 2.12549 -0.00124 0.00286 -0.00639 -0.00362 2.12187 A24 2.04210 0.00114 0.00833 -0.00544 0.00279 2.04490 D1 -0.01777 -0.00019 -0.00940 0.00947 0.00012 -0.01764 D2 3.08504 0.00126 -0.01016 0.03641 0.02619 3.11124 D3 3.09084 -0.00231 -0.00490 -0.00108 -0.00576 3.08508 D4 -0.08953 -0.00086 -0.00566 0.02585 0.02030 -0.06922 D5 2.16020 -0.00239 -0.01003 -0.09803 -0.10779 2.05241 D6 -2.13340 -0.00228 -0.02018 -0.07551 -0.09540 -2.22880 D7 -0.03554 -0.00326 -0.02739 -0.07784 -0.10495 -0.14048 D8 -1.01869 -0.00096 -0.01143 -0.07138 -0.08272 -1.10141 D9 0.97090 -0.00085 -0.02158 -0.04886 -0.07033 0.90057 D10 3.06876 -0.00183 -0.02879 -0.05118 -0.07988 2.98888 D11 3.12004 0.00081 0.09210 0.12616 0.21863 -2.94451 D12 -1.15684 -0.00082 0.08773 0.12543 0.21339 -0.94345 D13 1.03510 -0.00045 0.10048 0.11856 0.21961 1.25471 D14 0.92808 0.00046 0.07964 0.13310 0.21277 1.14085 D15 2.93438 -0.00118 0.07527 0.13237 0.20753 -3.14127 D16 -1.15687 -0.00081 0.08802 0.12550 0.21375 -0.94312 D17 -1.07807 0.00207 0.08407 0.13361 0.21787 -0.86020 D18 0.92823 0.00044 0.07970 0.13288 0.21263 1.14086 D19 3.12017 0.00081 0.09245 0.12602 0.21885 -2.94417 D20 3.06988 -0.00183 -0.02917 -0.05195 -0.08104 2.98884 D21 -0.03415 -0.00326 -0.02771 -0.07858 -0.10603 -0.14018 D22 0.97205 -0.00085 -0.02150 -0.04978 -0.07117 0.90088 D23 -2.13199 -0.00227 -0.02004 -0.07641 -0.09616 -2.22815 D24 -1.01745 -0.00097 -0.01142 -0.07232 -0.08366 -1.10112 D25 2.16170 -0.00240 -0.00996 -0.09894 -0.10865 2.05305 D26 -0.09090 -0.00080 -0.00687 0.02774 0.02094 -0.06996 D27 3.08513 0.00125 -0.01010 0.03570 0.02554 3.11067 D28 3.08977 -0.00226 -0.00605 0.00079 -0.00506 3.08471 D29 -0.01738 -0.00021 -0.00928 0.00875 -0.00047 -0.01785 Item Value Threshold Converged? Maximum Force 0.009276 0.000450 NO RMS Force 0.003136 0.000300 NO Maximum Displacement 0.304848 0.001800 NO RMS Displacement 0.108655 0.001200 NO Predicted change in Energy=-4.721281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791885 -0.268063 -1.464714 2 1 0 2.180739 -1.212122 -1.791379 3 1 0 1.338750 -0.235382 -0.498570 4 6 0 1.904772 0.819979 -2.203598 5 1 0 2.412859 0.767136 -3.151097 6 6 0 1.355157 2.184499 -1.841539 7 1 0 2.162666 2.900329 -1.739084 8 1 0 0.763957 2.521334 -2.688651 9 6 0 0.451300 2.241520 -0.602826 10 1 0 -0.018743 3.221072 -0.590845 11 1 0 -0.356105 1.525526 -0.704939 12 6 0 1.141727 2.068801 0.734656 13 1 0 0.524784 2.256693 1.596477 14 6 0 2.406349 1.729272 0.901622 15 1 0 3.028888 1.486746 0.068908 16 1 0 2.842283 1.650801 1.877853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071990 0.000000 3 H 1.067630 1.826012 0.000000 4 C 1.320049 2.091773 2.083576 0.000000 5 H 2.073917 2.412504 3.032268 1.076428 0.000000 6 C 2.519482 3.495874 2.767609 1.514952 2.200589 7 H 3.201791 4.112823 3.471368 2.147123 2.570387 8 H 3.214871 4.092806 3.567398 2.105076 2.451518 9 C 2.972882 4.041195 2.633150 2.587631 3.537684 10 H 4.026920 5.092368 3.714617 3.473634 4.299928 11 H 2.899668 3.887240 2.452737 2.802737 3.771737 12 C 3.274274 4.269057 2.620864 3.282550 4.290592 13 H 4.165432 5.123712 3.355920 4.290581 5.321941 14 C 3.156969 3.994364 2.638213 3.274261 4.165366 15 H 2.638471 3.385840 2.478775 2.621546 3.356451 16 H 3.994762 4.700768 3.386101 4.269360 5.124022 6 7 8 9 10 6 C 0.000000 7 H 1.083965 0.000000 8 H 1.086542 1.732542 0.000000 9 C 1.534477 2.157287 2.127609 0.000000 10 H 2.127515 2.485936 2.345857 1.086558 0.000000 11 H 2.157434 3.050204 2.486219 1.083963 1.732544 12 C 2.587609 2.802346 3.473691 1.515051 2.105083 13 H 3.537610 3.771324 4.299949 2.200582 2.451495 14 C 2.972738 2.898980 4.026770 2.519519 3.214654 15 H 2.634017 2.453037 3.715430 2.768550 3.568083 16 H 4.041071 3.886570 5.092173 3.495642 4.092150 11 12 13 14 15 11 H 0.000000 12 C 2.147343 0.000000 13 H 2.570425 1.076409 0.000000 14 C 3.202140 1.320010 2.073953 0.000000 15 H 3.472538 2.084079 3.032626 1.067607 0.000000 16 H 4.112930 2.091295 2.411862 1.072018 1.825929 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 -1.475737 -1.056959 0.560363 2 1 0 -2.247673 -1.790002 0.686562 3 1 0 -0.567790 -1.206891 1.101644 4 6 0 -1.620349 -0.034047 -0.261384 5 1 0 -2.527166 0.062623 -0.833254 6 6 0 -0.602268 1.067236 -0.475322 7 1 0 -0.257838 1.066781 -1.503110 8 1 0 -1.123743 2.010247 -0.336156 9 6 0 0.602287 1.067330 0.475291 10 1 0 1.123891 2.010203 0.335546 11 1 0 0.258067 1.067460 1.503148 12 6 0 1.620297 -0.034172 0.261447 13 1 0 2.527124 0.062624 0.833243 14 6 0 1.475616 -1.056991 -0.560341 15 1 0 0.567889 -1.207951 -1.101662 16 1 0 2.248159 -1.789477 -0.686289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1474257 2.8954546 2.2520944 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 226.3371963681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.684683669 A.U. after 13 cycles Convg = 0.2075D-08 -V/T = 2.0016 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 0.001142804 0.003498165 -0.007523784 2 1 0.000558258 -0.000930375 -0.000419832 3 1 -0.002496131 -0.003611488 0.000390626 4 6 -0.000611662 -0.005070326 0.004482364 5 1 -0.000875126 0.000386065 -0.000461856 6 6 -0.001774664 -0.002214425 -0.005449577 7 1 0.002421832 -0.000022101 0.001364253 8 1 -0.000224016 0.000949572 -0.001065045 9 6 -0.000312599 0.004828764 0.003820787 10 1 -0.001198815 0.000800304 -0.000045746 11 1 -0.000178189 -0.002753795 0.000391451 12 6 0.006378883 -0.002132374 -0.000082844 13 1 -0.000194046 0.000966981 -0.000374472 14 6 -0.006883627 0.003640292 0.003189251 15 1 0.003886780 0.001846321 0.000695075 16 1 0.000360318 -0.000181578 0.001089349 ------------------------------------------------------------------- Cartesian Forces: Max 0.007523784 RMS 0.002780777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005897596 RMS 0.001879725 Search for a local minimum. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -5.18D-03 DEPred=-4.72D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 8.54D-01 DXNew= 3.2216D+00 2.5620D+00 Trust test= 1.10D+00 RLast= 8.54D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00330 0.00611 0.00899 0.01209 0.01261 Eigenvalues --- 0.02364 0.02684 0.02710 0.03352 0.03820 Eigenvalues --- 0.04795 0.05379 0.05643 0.09182 0.09792 Eigenvalues --- 0.10122 0.12031 0.13393 0.15432 0.15999 Eigenvalues --- 0.16000 0.16149 0.16663 0.18485 0.19876 Eigenvalues --- 0.21996 0.27558 0.28505 0.28680 0.36819 Eigenvalues --- 0.37063 0.37212 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.40741 0.53877 Eigenvalues --- 0.74126 1.39828 RFO step: Lambda=-1.68995877D-03 EMin= 3.29507946D-03 Quartic linear search produced a step of 0.61859. Iteration 1 RMS(Cart)= 0.05752163 RMS(Int)= 0.01882599 Iteration 2 RMS(Cart)= 0.02137038 RMS(Int)= 0.00013588 Iteration 3 RMS(Cart)= 0.00012882 RMS(Int)= 0.00011630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02577 0.00115 0.00020 0.00215 0.00235 2.02812 R2 2.01753 0.00271 0.00611 0.00087 0.00697 2.02449 R3 2.49453 -0.00590 -0.00113 -0.00570 -0.00681 2.48772 R4 4.98599 0.00422 0.19924 0.11337 0.31258 5.29857 R5 4.98550 0.00424 0.19931 0.11356 0.31282 5.29833 R6 2.03415 -0.00003 -0.00281 0.00131 -0.00150 2.03265 R7 2.86284 0.00002 0.00085 0.00232 0.00322 2.86606 R8 2.04840 0.00192 0.00003 0.00422 0.00425 2.05264 R9 2.05327 0.00125 0.00150 0.00193 0.00343 2.05670 R10 2.89974 0.00433 -0.01126 0.02274 0.01150 2.91124 R11 2.05330 0.00124 0.00153 0.00188 0.00341 2.05671 R12 2.04839 0.00191 0.00003 0.00420 0.00423 2.05262 R13 2.86303 -0.00002 0.00110 0.00187 0.00301 2.86604 R14 2.03412 -0.00002 -0.00298 0.00147 -0.00151 2.03261 R15 2.49446 -0.00586 -0.00117 -0.00561 -0.00676 2.48770 R16 2.01749 0.00270 0.00574 0.00119 0.00692 2.02441 R17 2.02582 0.00115 0.00056 0.00185 0.00242 2.02824 A1 2.04505 -0.00032 0.00173 -0.00854 -0.00711 2.03795 A2 2.12268 -0.00060 -0.00219 -0.00070 -0.00320 2.11948 A3 2.11484 0.00091 0.00036 0.01080 0.01091 2.12574 A4 2.08587 -0.00082 0.00533 -0.00927 -0.00406 2.08181 A5 2.18658 0.00287 -0.01147 0.02081 0.00937 2.19595 A6 2.01067 -0.00205 0.00647 -0.01181 -0.00545 2.00522 A7 1.92530 -0.00266 0.00798 -0.03027 -0.02244 1.90287 A8 1.86533 0.00023 0.00549 0.00930 0.01457 1.87990 A9 2.02650 0.00323 -0.00622 0.00919 0.00282 2.02932 A10 1.84867 0.00071 0.00069 0.00701 0.00782 1.85649 A11 1.91555 -0.00034 -0.00271 -0.01021 -0.01312 1.90243 A12 1.87271 -0.00129 -0.00474 0.01737 0.01250 1.88521 A13 1.87257 -0.00128 -0.00482 0.01765 0.01270 1.88527 A14 1.91575 -0.00036 -0.00264 -0.01035 -0.01319 1.90256 A15 2.02637 0.00326 -0.00642 0.00937 0.00279 2.02915 A16 1.84865 0.00071 0.00063 0.00714 0.00788 1.85654 A17 1.86521 0.00022 0.00553 0.00928 0.01459 1.87980 A18 1.92549 -0.00267 0.00822 -0.03066 -0.02259 1.90290 A19 2.01055 -0.00204 0.00664 -0.01181 -0.00528 2.00527 A20 2.18655 0.00290 -0.01121 0.02062 0.00943 2.19598 A21 2.08602 -0.00086 0.00489 -0.00907 -0.00429 2.08173 A22 2.11580 0.00077 0.00043 0.01024 0.01041 2.12621 A23 2.12187 -0.00048 -0.00224 -0.00024 -0.00277 2.11910 A24 2.04490 -0.00030 0.00173 -0.00847 -0.00703 2.03786 D1 -0.01764 -0.00023 0.00008 0.00765 0.00774 -0.00991 D2 3.11124 0.00041 0.01620 -0.01906 -0.00287 3.10837 D3 3.08508 -0.00058 -0.00357 0.05630 0.05277 3.13785 D4 -0.06922 0.00006 0.01256 0.02959 0.04216 -0.02706 D5 2.05241 -0.00136 -0.06668 0.00788 -0.05869 1.99372 D6 -2.22880 -0.00174 -0.05901 0.00598 -0.05305 -2.28185 D7 -0.14048 -0.00119 -0.06492 0.04080 -0.02410 -0.16459 D8 -1.10141 -0.00074 -0.05117 -0.01780 -0.06888 -1.17029 D9 0.90057 -0.00112 -0.04350 -0.01971 -0.06325 0.83732 D10 2.98888 -0.00057 -0.04941 0.01512 -0.03430 2.95459 D11 -2.94451 -0.00090 0.13524 -0.02780 0.10753 -2.83698 D12 -0.94345 -0.00093 0.13200 -0.01514 0.11684 -0.82661 D13 1.25471 -0.00230 0.13585 -0.05864 0.07725 1.33196 D14 1.14085 0.00046 0.13162 0.01518 0.14682 1.28767 D15 -3.14127 0.00043 0.12838 0.02784 0.15613 -2.98514 D16 -0.94312 -0.00094 0.13222 -0.01566 0.11654 -0.82657 D17 -0.86020 0.00049 0.13477 0.00276 0.13766 -0.72254 D18 1.14086 0.00046 0.13153 0.01542 0.14697 1.28783 D19 -2.94417 -0.00091 0.13538 -0.02808 0.10738 -2.83679 D20 2.98884 -0.00055 -0.05013 0.01609 -0.03404 2.95480 D21 -0.14018 -0.00117 -0.06559 0.04117 -0.02441 -0.16460 D22 0.90088 -0.00112 -0.04403 -0.01918 -0.06324 0.83764 D23 -2.22815 -0.00174 -0.05948 0.00590 -0.05360 -2.28175 D24 -1.10112 -0.00074 -0.05175 -0.01722 -0.06888 -1.16999 D25 2.05305 -0.00136 -0.06721 0.00786 -0.05925 1.99380 D26 -0.06996 0.00009 0.01296 0.02978 0.04274 -0.02722 D27 3.11067 0.00042 0.01580 -0.01774 -0.00196 3.10872 D28 3.08471 -0.00055 -0.00313 0.05586 0.05276 3.13746 D29 -0.01785 -0.00022 -0.00029 0.00834 0.00806 -0.00979 Item Value Threshold Converged? Maximum Force 0.005898 0.000450 NO RMS Force 0.001880 0.000300 NO Maximum Displacement 0.181599 0.001800 NO RMS Displacement 0.070624 0.001200 NO Predicted change in Energy=-1.727687D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.768098 -0.300340 -1.522300 2 1 0 2.133432 -1.241468 -1.886495 3 1 0 1.300038 -0.304763 -0.558651 4 6 0 1.885306 0.802568 -2.231439 5 1 0 2.365749 0.761199 -3.192923 6 6 0 1.370819 2.172629 -1.833351 7 1 0 2.216042 2.837219 -1.679152 8 1 0 0.814018 2.575285 -2.677366 9 6 0 0.459024 2.224592 -0.592682 10 1 0 -0.074060 3.173366 -0.606170 11 1 0 -0.295899 1.448038 -0.675657 12 6 0 1.148634 2.102103 0.752548 13 1 0 0.525874 2.319857 1.602073 14 6 0 2.411637 1.784507 0.944788 15 1 0 3.067257 1.556449 0.128840 16 1 0 2.835300 1.746899 1.930212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073233 0.000000 3 H 1.071316 1.826235 0.000000 4 C 1.316443 2.087735 2.089723 0.000000 5 H 2.067615 2.402374 3.035029 1.075634 0.000000 6 C 2.523917 3.498637 2.786994 1.516653 2.197830 7 H 3.173252 4.084789 3.459282 2.134060 2.573670 8 H 3.242478 4.115086 3.608302 2.118734 2.442248 9 C 2.992181 4.060932 2.665727 2.596529 3.540957 10 H 4.037260 5.099315 3.740024 3.478692 4.296802 11 H 2.834380 3.821155 2.373398 2.755856 3.727297 12 C 3.366066 4.371938 2.745026 3.337013 4.341214 13 H 4.262659 5.238071 3.486644 4.341203 5.367173 14 C 3.293517 4.153323 2.803753 3.365954 4.262619 15 H 2.803880 3.572387 2.657032 2.745225 3.486925 16 H 4.153306 4.897981 3.572224 4.371910 5.238187 6 7 8 9 10 6 C 0.000000 7 H 1.086213 0.000000 8 H 1.088357 1.740894 0.000000 9 C 1.540562 2.154725 2.143575 0.000000 10 H 2.143624 2.551245 2.331573 1.088362 0.000000 11 H 2.154817 3.040833 2.551360 1.086199 1.740918 12 C 2.596385 2.755525 3.478531 1.516644 2.118656 13 H 3.540868 3.727032 4.296728 2.197838 2.442281 14 C 2.991989 2.833993 4.037043 2.523923 3.242390 15 H 2.666040 2.373557 3.740308 2.787452 3.608675 16 H 4.060832 3.820967 5.099175 3.498553 4.114902 11 12 13 14 15 11 H 0.000000 12 C 2.134068 0.000000 13 H 2.573603 1.075611 0.000000 14 C 3.173296 1.316435 2.067541 0.000000 15 H 3.459738 2.089944 3.035101 1.071270 0.000000 16 H 4.084640 2.087560 2.401958 1.073297 1.826203 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 -1.552229 -1.042035 0.550172 2 1 0 -2.356211 -1.743125 0.668133 3 1 0 -0.676008 -1.208435 1.143692 4 6 0 -1.644912 -0.024311 -0.279690 5 1 0 -2.542485 0.102206 -0.858778 6 6 0 -0.590968 1.045047 -0.493966 7 1 0 -0.205721 0.964710 -1.506384 8 1 0 -1.083767 2.013282 -0.429238 9 6 0 0.591105 1.045094 0.493978 10 1 0 1.084088 2.013227 0.429037 11 1 0 0.206000 0.964923 1.506448 12 6 0 1.644894 -0.024387 0.279626 13 1 0 2.542463 0.101882 0.858733 14 6 0 1.552042 -1.042139 -0.550170 15 1 0 0.675947 -1.208967 -1.143672 16 1 0 2.356097 -1.743321 -0.667667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2436374 2.7511279 2.1956762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 225.0488670678 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.686680636 A.U. after 10 cycles Convg = 0.4863D-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 -0.002015163 -0.000862043 -0.002950906 2 1 0.000789749 -0.000107355 0.000307919 3 1 0.000523159 -0.001623185 -0.000133265 4 6 -0.002960610 -0.000743590 0.002124849 5 1 0.000880068 0.000757938 -0.000324840 6 6 0.001392386 0.000456092 -0.001354258 7 1 0.000240403 0.000938945 -0.000567158 8 1 0.000614826 -0.000649097 0.000654316 9 6 -0.001513887 -0.000260929 0.001255578 10 1 0.000608300 -0.000875637 0.000291724 11 1 -0.001110522 0.000130378 -0.000121109 12 6 0.002727295 0.001001866 -0.002348939 13 1 -0.001088476 -0.000496213 0.000176989 14 6 -0.000054793 0.003401289 0.001461881 15 1 0.001008533 -0.000271248 0.001298600 16 1 -0.000041268 -0.000797215 0.000228621 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401289 RMS 0.001274309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002347745 RMS 0.000857948 Search for a local minimum. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.00D-03 DEPred=-1.73D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 6.20D-01 DXNew= 4.3088D+00 1.8604D+00 Trust test= 1.16D+00 RLast= 6.20D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00347 0.00581 0.00591 0.01248 0.01262 Eigenvalues --- 0.02376 0.02681 0.02754 0.03364 0.04346 Eigenvalues --- 0.04767 0.05494 0.05540 0.08887 0.09806 Eigenvalues --- 0.10077 0.11894 0.13345 0.15166 0.15998 Eigenvalues --- 0.16000 0.16144 0.16534 0.18366 0.18880 Eigenvalues --- 0.22006 0.27461 0.28506 0.28750 0.36899 Eigenvalues --- 0.37040 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37287 0.40803 0.53875 Eigenvalues --- 0.73823 1.37037 RFO step: Lambda=-9.44723166D-04 EMin= 3.46995235D-03 Quartic linear search produced a step of 0.32058. Iteration 1 RMS(Cart)= 0.03086725 RMS(Int)= 0.00540971 Iteration 2 RMS(Cart)= 0.00577778 RMS(Int)= 0.00013336 Iteration 3 RMS(Cart)= 0.00000894 RMS(Int)= 0.00013327 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02812 0.00026 0.00075 0.00024 0.00099 2.02911 R2 2.02449 0.00026 0.00223 -0.00025 0.00197 2.02647 R3 2.48772 -0.00053 -0.00218 -0.00120 -0.00336 2.48436 R4 5.29857 0.00195 0.10021 0.13220 0.23237 5.53094 R5 5.29833 0.00195 0.10029 0.13228 0.23254 5.53086 R6 2.03265 0.00065 -0.00048 0.00153 0.00105 2.03370 R7 2.86606 -0.00085 0.00103 -0.00240 -0.00133 2.86473 R8 2.05264 0.00068 0.00136 0.00138 0.00274 2.05539 R9 2.05670 -0.00106 0.00110 -0.00400 -0.00290 2.05380 R10 2.91124 0.00068 0.00369 0.00045 0.00415 2.91539 R11 2.05671 -0.00106 0.00109 -0.00401 -0.00291 2.05379 R12 2.05262 0.00069 0.00135 0.00140 0.00276 2.05538 R13 2.86604 -0.00083 0.00097 -0.00231 -0.00130 2.86474 R14 2.03261 0.00067 -0.00048 0.00156 0.00108 2.03369 R15 2.48770 -0.00052 -0.00217 -0.00118 -0.00333 2.48437 R16 2.02441 0.00028 0.00222 -0.00018 0.00203 2.02643 R17 2.02824 0.00022 0.00077 0.00014 0.00092 2.02915 A1 2.03795 -0.00034 -0.00228 -0.00406 -0.00675 2.03120 A2 2.11948 -0.00022 -0.00102 -0.00191 -0.00334 2.11614 A3 2.12574 0.00057 0.00350 0.00628 0.00941 2.13516 A4 2.08181 -0.00050 -0.00130 -0.00258 -0.00412 2.07769 A5 2.19595 0.00234 0.00300 0.01194 0.01482 2.21077 A6 2.00522 -0.00183 -0.00175 -0.00859 -0.01058 1.99464 A7 1.90287 -0.00027 -0.00719 0.00688 -0.00035 1.90252 A8 1.87990 0.00010 0.00467 -0.00638 -0.00180 1.87810 A9 2.02932 0.00011 0.00091 -0.00169 -0.00079 2.02853 A10 1.85649 -0.00023 0.00251 -0.00401 -0.00145 1.85504 A11 1.90243 0.00061 -0.00421 0.00709 0.00279 1.90522 A12 1.88521 -0.00036 0.00401 -0.00252 0.00145 1.88666 A13 1.88527 -0.00038 0.00407 -0.00268 0.00135 1.88662 A14 1.90256 0.00059 -0.00423 0.00698 0.00266 1.90522 A15 2.02915 0.00015 0.00089 -0.00151 -0.00062 2.02853 A16 1.85654 -0.00022 0.00253 -0.00407 -0.00148 1.85505 A17 1.87980 0.00010 0.00468 -0.00620 -0.00161 1.87819 A18 1.90290 -0.00028 -0.00724 0.00683 -0.00045 1.90245 A19 2.00527 -0.00183 -0.00169 -0.00861 -0.01054 1.99472 A20 2.19598 0.00235 0.00302 0.01194 0.01485 2.21083 A21 2.08173 -0.00050 -0.00138 -0.00258 -0.00419 2.07754 A22 2.12621 0.00051 0.00334 0.00600 0.00899 2.13520 A23 2.11910 -0.00016 -0.00089 -0.00169 -0.00297 2.11613 A24 2.03786 -0.00033 -0.00225 -0.00403 -0.00668 2.03119 D1 -0.00991 0.00029 0.00248 0.01127 0.01373 0.00382 D2 3.10837 0.00112 -0.00092 0.05353 0.05262 -3.12219 D3 3.13785 -0.00172 0.01692 -0.05062 -0.03370 3.10415 D4 -0.02706 -0.00088 0.01352 -0.00836 0.00520 -0.02186 D5 1.99372 -0.00048 -0.01881 0.01753 -0.00120 1.99252 D6 -2.28185 -0.00083 -0.01701 0.01297 -0.00402 -2.28587 D7 -0.16459 -0.00115 -0.00773 0.00362 -0.00406 -0.16864 D8 -1.17029 0.00033 -0.02208 0.05822 0.03617 -1.13412 D9 0.83732 -0.00002 -0.02028 0.05366 0.03334 0.87066 D10 2.95459 -0.00034 -0.01099 0.04432 0.03331 2.98789 D11 -2.83698 -0.00031 0.03447 0.00878 0.04330 -2.79368 D12 -0.82661 -0.00046 0.03746 0.00619 0.04367 -0.78294 D13 1.33196 -0.00024 0.02477 0.01996 0.04479 1.37674 D14 1.28767 -0.00053 0.04707 -0.00502 0.04206 1.32973 D15 -2.98514 -0.00068 0.05005 -0.00760 0.04243 -2.94272 D16 -0.82657 -0.00046 0.03736 0.00617 0.04355 -0.78303 D17 -0.72254 -0.00039 0.04413 -0.00264 0.04153 -0.68101 D18 1.28783 -0.00054 0.04712 -0.00522 0.04190 1.32973 D19 -2.83679 -0.00032 0.03443 0.00854 0.04302 -2.79377 D20 2.95480 -0.00034 -0.01091 0.04360 0.03267 2.98746 D21 -0.16460 -0.00114 -0.00783 0.00362 -0.00417 -0.16876 D22 0.83764 -0.00002 -0.02027 0.05288 0.03257 0.87021 D23 -2.28175 -0.00083 -0.01718 0.01290 -0.00426 -2.28601 D24 -1.16999 0.00033 -0.02208 0.05744 0.03539 -1.13460 D25 1.99380 -0.00047 -0.01899 0.01746 -0.00144 1.99236 D26 -0.02722 -0.00087 0.01370 -0.00833 0.00541 -0.02180 D27 3.10872 0.00110 -0.00063 0.05255 0.05193 -3.12254 D28 3.13746 -0.00169 0.01691 -0.04985 -0.03293 3.10454 D29 -0.00979 0.00028 0.00258 0.01103 0.01359 0.00380 Item Value Threshold Converged? Maximum Force 0.002348 0.000450 NO RMS Force 0.000858 0.000300 NO Maximum Displacement 0.097952 0.001800 NO RMS Displacement 0.035422 0.001200 NO Predicted change in Energy=-5.753986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735310 -0.325732 -1.560455 2 1 0 2.129755 -1.253422 -1.930261 3 1 0 1.271892 -0.356597 -0.593891 4 6 0 1.860446 0.789656 -2.244994 5 1 0 2.365653 0.765768 -3.194927 6 6 0 1.374511 2.164851 -1.831696 7 1 0 2.234477 2.812019 -1.674702 8 1 0 0.825678 2.585334 -2.670242 9 6 0 0.464706 2.220844 -0.587017 10 1 0 -0.082728 3.159417 -0.610977 11 1 0 -0.280427 1.431327 -0.653667 12 6 0 1.161105 2.130188 0.756458 13 1 0 0.521396 2.321438 1.600475 14 6 0 2.424513 1.834197 0.967544 15 1 0 3.100445 1.601579 0.168218 16 1 0 2.824532 1.777271 1.962406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073756 0.000000 3 H 1.072359 1.823763 0.000000 4 C 1.314665 2.084647 2.094381 0.000000 5 H 2.064027 2.394193 3.036677 1.076187 0.000000 6 C 2.531156 3.502100 2.810763 1.515951 2.190479 7 H 3.179262 4.074812 3.483511 2.134264 2.552535 8 H 3.245515 4.121194 3.628401 2.115665 2.440828 9 C 3.007835 4.080101 2.700888 2.597167 3.540063 10 H 4.043889 5.109672 3.767976 3.472997 4.289631 11 H 2.823600 3.827081 2.368531 2.743610 3.728634 12 C 3.424813 4.427817 2.831928 3.360776 4.350405 13 H 4.297974 5.275656 3.542649 4.350522 5.368173 14 C 3.395743 4.244708 2.926806 3.424855 4.297810 15 H 2.926847 3.673811 2.785475 2.832032 3.542491 16 H 4.244947 4.982036 3.674063 4.427986 5.275585 6 7 8 9 10 6 C 0.000000 7 H 1.087665 0.000000 8 H 1.086823 1.739885 0.000000 9 C 1.542760 2.159777 2.145456 0.000000 10 H 2.145429 2.573254 2.322788 1.086820 0.000000 11 H 2.159775 3.045252 2.573280 1.087659 1.739886 12 C 2.597168 2.743640 3.473030 1.515953 2.115729 13 H 3.540074 3.728552 4.289668 2.190537 2.440839 14 C 3.007919 2.823776 4.044003 2.531205 3.245642 15 H 2.701069 2.368843 3.768181 2.810870 3.628580 16 H 4.080195 3.827195 5.109776 3.502156 4.121261 11 12 13 14 15 11 H 0.000000 12 C 2.134215 0.000000 13 H 2.552719 1.076183 0.000000 14 C 3.179202 1.314674 2.063943 0.000000 15 H 3.483500 2.094396 3.036619 1.072342 0.000000 16 H 4.074836 2.084671 2.394065 1.073782 1.823762 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 1.605828 -1.028958 -0.551415 2 1 0 2.412066 -1.734655 -0.621590 3 1 0 0.752064 -1.217663 -1.172247 4 6 0 1.655652 -0.017845 0.287340 5 1 0 2.524945 0.101762 0.910399 6 6 0 0.584109 1.032401 0.503876 7 1 0 0.186617 0.930461 1.511161 8 1 0 1.065144 2.006121 0.463141 9 6 0 -0.584036 1.032426 -0.503866 10 1 0 -1.064947 2.006206 -0.463174 11 1 0 -0.186560 0.930377 -1.511140 12 6 0 -1.655629 -0.017771 -0.287323 13 1 0 -2.525130 0.102036 -0.910046 14 6 0 -1.605873 -1.028983 0.551332 15 1 0 -0.752154 -1.217840 1.172149 16 1 0 -2.412345 -1.734433 0.621689 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2896119 2.6659729 2.1607921 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 224.2487060823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687242387 A.U. after 12 cycles Convg = 0.9771D-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 0.000704292 -0.002044582 0.001123885 2 1 -0.001049831 -0.000169538 -0.000483705 3 1 -0.000479524 -0.000566675 -0.000802989 4 6 0.001110891 0.002213128 0.001004814 5 1 -0.000114652 0.000084059 -0.000689193 6 6 -0.000359559 -0.000234712 0.000127807 7 1 -0.000579640 -0.000078465 -0.000558611 8 1 -0.000060207 -0.000080470 -0.000040919 9 6 0.000380546 0.000193936 -0.000112664 10 1 0.000067015 0.000074648 0.000056444 11 1 -0.000012252 0.000803017 0.000091979 12 6 -0.001618937 -0.001519451 -0.001410014 13 1 -0.000386590 0.000503136 0.000303335 14 6 0.001909998 -0.001167013 0.000943802 15 1 0.000223829 0.000872667 0.000587646 16 1 0.000264620 0.001116314 -0.000141616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002213128 RMS 0.000837555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001809871 RMS 0.000504033 Search for a local minimum. Step number 9 out of a maximum of 80 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 8 9 DE= -5.62D-04 DEPred=-5.75D-04 R= 9.76D-01 SS= 1.41D+00 RLast= 3.75D-01 DXNew= 4.3088D+00 1.1259D+00 Trust test= 9.76D-01 RLast= 3.75D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00355 0.00387 0.00574 0.01264 0.01350 Eigenvalues --- 0.02363 0.02684 0.03246 0.03364 0.04685 Eigenvalues --- 0.04890 0.05502 0.05509 0.09055 0.09809 Eigenvalues --- 0.10076 0.11767 0.13313 0.15039 0.15999 Eigenvalues --- 0.16000 0.16152 0.16415 0.18321 0.18364 Eigenvalues --- 0.22003 0.27253 0.28505 0.28817 0.36948 Eigenvalues --- 0.37018 0.37170 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37536 0.40781 0.53869 Eigenvalues --- 0.73602 1.36969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.54039071D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01349 -0.01349 Iteration 1 RMS(Cart)= 0.02833300 RMS(Int)= 0.00027650 Iteration 2 RMS(Cart)= 0.00043490 RMS(Int)= 0.00004232 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00004232 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02911 -0.00007 0.00001 0.00017 0.00018 2.02928 R2 2.02647 -0.00027 0.00003 -0.00007 -0.00005 2.02641 R3 2.48436 0.00181 -0.00005 0.00031 0.00027 2.48462 R4 5.53094 0.00078 0.00314 0.15640 0.15952 5.69046 R5 5.53086 0.00079 0.00314 0.15653 0.15966 5.69052 R6 2.03370 0.00055 0.00001 0.00166 0.00167 2.03537 R7 2.86473 -0.00058 -0.00002 -0.00260 -0.00261 2.86213 R8 2.05539 -0.00059 0.00004 -0.00034 -0.00031 2.05508 R9 2.05380 0.00003 -0.00004 -0.00089 -0.00093 2.05286 R10 2.91539 -0.00055 0.00006 -0.00025 -0.00019 2.91521 R11 2.05379 0.00003 -0.00004 -0.00090 -0.00094 2.05285 R12 2.05538 -0.00058 0.00004 -0.00032 -0.00028 2.05509 R13 2.86474 -0.00058 -0.00002 -0.00258 -0.00258 2.86215 R14 2.03369 0.00056 0.00001 0.00165 0.00167 2.03536 R15 2.48437 0.00180 -0.00004 0.00028 0.00025 2.48462 R16 2.02643 -0.00026 0.00003 -0.00008 -0.00005 2.02638 R17 2.02915 -0.00009 0.00001 0.00015 0.00016 2.02931 A1 2.03120 0.00004 -0.00009 -0.00210 -0.00227 2.02893 A2 2.11614 0.00011 -0.00005 -0.00051 -0.00064 2.11550 A3 2.13516 -0.00010 0.00013 0.00343 0.00348 2.13864 A4 2.07769 -0.00002 -0.00006 -0.00171 -0.00189 2.07580 A5 2.21077 0.00039 0.00020 0.00877 0.00889 2.21966 A6 1.99464 -0.00036 -0.00014 -0.00671 -0.00697 1.98766 A7 1.90252 -0.00017 0.00000 -0.00011 -0.00014 1.90237 A8 1.87810 0.00020 -0.00002 -0.00326 -0.00328 1.87482 A9 2.02853 -0.00012 -0.00001 0.00826 0.00826 2.03679 A10 1.85504 -0.00016 -0.00002 -0.00346 -0.00348 1.85156 A11 1.90522 0.00033 0.00004 0.00237 0.00237 1.90759 A12 1.88666 -0.00009 0.00002 -0.00495 -0.00492 1.88174 A13 1.88662 -0.00008 0.00002 -0.00497 -0.00494 1.88169 A14 1.90522 0.00032 0.00004 0.00233 0.00233 1.90755 A15 2.02853 -0.00012 -0.00001 0.00826 0.00826 2.03679 A16 1.85505 -0.00016 -0.00002 -0.00352 -0.00353 1.85152 A17 1.87819 0.00019 -0.00002 -0.00328 -0.00330 1.87488 A18 1.90245 -0.00016 -0.00001 0.00001 -0.00003 1.90242 A19 1.99472 -0.00037 -0.00014 -0.00674 -0.00700 1.98773 A20 2.21083 0.00038 0.00020 0.00873 0.00885 2.21968 A21 2.07754 0.00000 -0.00006 -0.00166 -0.00183 2.07571 A22 2.13520 -0.00010 0.00012 0.00324 0.00328 2.13848 A23 2.11613 0.00010 -0.00004 -0.00036 -0.00049 2.11564 A24 2.03119 0.00004 -0.00009 -0.00207 -0.00224 2.02894 D1 0.00382 -0.00072 0.00019 -0.00623 -0.00602 -0.00220 D2 -3.12219 -0.00130 0.00071 -0.03560 -0.03491 3.12609 D3 3.10415 0.00055 -0.00045 0.01840 0.01797 3.12211 D4 -0.02186 -0.00002 0.00007 -0.01097 -0.01092 -0.03278 D5 1.99252 0.00037 -0.00002 0.04673 0.04672 2.03924 D6 -2.28587 0.00021 -0.00005 0.04090 0.04084 -2.24503 D7 -0.16864 0.00016 -0.00005 0.03749 0.03743 -0.13121 D8 -1.13412 -0.00018 0.00049 0.01853 0.01904 -1.11508 D9 0.87066 -0.00035 0.00045 0.01270 0.01317 0.88383 D10 2.98789 -0.00039 0.00045 0.00929 0.00975 2.99765 D11 -2.79368 -0.00024 0.00058 -0.01703 -0.01642 -2.81010 D12 -0.78294 -0.00031 0.00059 -0.02263 -0.02203 -0.80497 D13 1.37674 -0.00034 0.00060 -0.01452 -0.01387 1.36287 D14 1.32973 -0.00020 0.00057 -0.02501 -0.02445 1.30528 D15 -2.94272 -0.00026 0.00057 -0.03061 -0.03005 -2.97277 D16 -0.78303 -0.00030 0.00059 -0.02250 -0.02190 -0.80493 D17 -0.68101 -0.00014 0.00056 -0.01950 -0.01894 -0.69994 D18 1.32973 -0.00020 0.00057 -0.02510 -0.02454 1.30519 D19 -2.79377 -0.00024 0.00058 -0.01699 -0.01639 -2.81015 D20 2.98746 -0.00038 0.00044 0.00969 0.01014 2.99761 D21 -0.16876 0.00016 -0.00006 0.03740 0.03734 -0.13142 D22 0.87021 -0.00034 0.00044 0.01313 0.01359 0.88380 D23 -2.28601 0.00020 -0.00006 0.04084 0.04078 -2.24523 D24 -1.13460 -0.00017 0.00048 0.01898 0.01948 -1.11512 D25 1.99236 0.00037 -0.00002 0.04669 0.04667 2.03903 D26 -0.02180 -0.00002 0.00007 -0.01074 -0.01068 -0.03248 D27 -3.12254 -0.00128 0.00070 -0.03521 -0.03453 3.12612 D28 3.10454 0.00054 -0.00044 0.01812 0.01770 3.12224 D29 0.00380 -0.00072 0.00018 -0.00635 -0.00615 -0.00235 Item Value Threshold Converged? Maximum Force 0.001810 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.089701 0.001800 NO RMS Displacement 0.028413 0.001200 NO Predicted change in Energy=-2.367637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727313 -0.344207 -1.583236 2 1 0 2.105045 -1.269833 -1.975270 3 1 0 1.248160 -0.395264 -0.625268 4 6 0 1.868839 0.783734 -2.243870 5 1 0 2.375890 0.771024 -3.194039 6 6 0 1.376086 2.154808 -1.830011 7 1 0 2.231881 2.810779 -1.688663 8 1 0 0.816911 2.565419 -2.665972 9 6 0 0.472879 2.218876 -0.581045 10 1 0 -0.061722 3.164230 -0.605686 11 1 0 -0.285484 1.442106 -0.645779 12 6 0 1.163242 2.123201 0.763655 13 1 0 0.513826 2.312510 1.601802 14 6 0 2.430579 1.855152 0.988855 15 1 0 3.123724 1.640865 0.199244 16 1 0 2.824098 1.824739 1.987556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073851 0.000000 3 H 1.072332 1.822533 0.000000 4 C 1.314806 2.084484 2.096461 0.000000 5 H 2.063754 2.392458 3.038188 1.077072 0.000000 6 C 2.535613 3.504375 2.823231 1.514573 2.185186 7 H 3.196817 4.092631 3.518128 2.132831 2.539192 8 H 3.235285 4.104329 3.621614 2.111664 2.434979 9 C 3.024464 4.096208 2.727039 2.602562 3.541958 10 H 4.057755 5.121675 3.792910 3.475267 4.285903 11 H 2.849753 3.851855 2.393410 2.761966 3.745249 12 C 3.451691 4.461096 2.877322 3.367082 4.354565 13 H 4.321477 5.306656 3.582056 4.354585 5.370619 14 C 3.456503 4.319437 3.011292 3.451666 4.321449 15 H 3.011264 3.773378 2.888492 2.877189 3.581933 16 H 4.319470 5.079115 3.773440 4.461074 5.306613 6 7 8 9 10 6 C 0.000000 7 H 1.087503 0.000000 8 H 1.086328 1.737088 0.000000 9 C 1.542661 2.161308 2.141348 0.000000 10 H 2.141307 2.560934 2.318481 1.086324 0.000000 11 H 2.161287 3.049262 2.560915 1.087509 1.737062 12 C 2.602576 2.761994 3.475319 1.514587 2.111722 13 H 3.541991 3.745282 4.285991 2.185238 2.435094 14 C 3.024526 2.849878 4.057852 2.535640 3.235400 15 H 2.726949 2.393381 3.792842 2.823106 3.621549 16 H 4.096280 3.851959 5.121790 3.504467 4.104522 11 12 13 14 15 11 H 0.000000 12 C 2.132885 0.000000 13 H 2.539315 1.077065 0.000000 14 C 3.196816 1.314804 2.063692 0.000000 15 H 3.517992 2.096353 3.038066 1.072313 0.000000 16 H 4.092721 2.084576 2.392506 1.073865 1.822539 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 -1.638264 -1.023709 0.550373 2 1 0 -2.462159 -1.708698 0.622095 3 1 0 -0.805576 -1.213872 1.198730 4 6 0 -1.656038 -0.023636 -0.303004 5 1 0 -2.515505 0.102868 -0.939711 6 6 0 -0.584064 1.027304 -0.503827 7 1 0 -0.188116 0.940789 -1.512987 8 1 0 -1.067406 1.998820 -0.452376 9 6 0 0.584018 1.027310 0.503837 10 1 0 1.067226 1.998890 0.452444 11 1 0 0.188035 0.940750 1.512985 12 6 0 1.656071 -0.023555 0.302950 13 1 0 2.515570 0.102932 0.939608 14 6 0 1.638302 -1.023716 -0.550321 15 1 0 0.805598 -1.213743 -1.198665 16 1 0 2.462190 -1.708721 -0.622169 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3062302 2.6169246 2.1388104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7050413061 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687514431 A.U. after 12 cycles Convg = 0.9684D-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 -0.000540117 -0.001747113 0.000879073 2 1 -0.000033944 0.000172707 -0.000011884 3 1 -0.000168491 0.000081667 -0.000299582 4 6 -0.000012557 0.001274665 -0.000637828 5 1 0.000261392 -0.000110871 0.000072928 6 6 0.000483152 0.000304186 0.001420751 7 1 -0.000464720 -0.000003882 0.000017260 8 1 -0.000257500 -0.000030282 -0.000592132 9 6 0.000292812 -0.001258965 -0.000819305 10 1 -0.000176062 0.000573677 0.000260209 11 1 0.000188257 0.000353932 -0.000231337 12 6 -0.001327230 0.000355001 -0.000384629 13 1 0.000013687 -0.000242490 0.000150681 14 6 0.002018401 -0.000050442 0.000257154 15 1 -0.000131677 0.000300207 0.000044591 16 1 -0.000145403 0.000028002 -0.000125949 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018401 RMS 0.000625170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001628039 RMS 0.000487098 Search for a local minimum. Step number 10 out of a maximum of 80 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 8 9 10 DE= -2.72D-04 DEPred=-2.37D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 2.66D-01 DXNew= 4.3088D+00 7.9822D-01 Trust test= 1.15D+00 RLast= 2.66D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00232 0.00390 0.00583 0.01267 0.01411 Eigenvalues --- 0.02375 0.02682 0.03307 0.03317 0.04645 Eigenvalues --- 0.04985 0.05486 0.05497 0.09108 0.09889 Eigenvalues --- 0.10160 0.11732 0.13355 0.15393 0.15999 Eigenvalues --- 0.16000 0.16178 0.16835 0.18360 0.19452 Eigenvalues --- 0.22004 0.27348 0.28506 0.28784 0.36987 Eigenvalues --- 0.37001 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37251 0.37984 0.40708 0.53873 Eigenvalues --- 0.72590 1.38997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.22576797D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18677 -0.08141 -0.10535 Iteration 1 RMS(Cart)= 0.01733212 RMS(Int)= 0.00012789 Iteration 2 RMS(Cart)= 0.00016648 RMS(Int)= 0.00000975 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000975 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02928 -0.00016 0.00014 -0.00049 -0.00035 2.02894 R2 2.02641 -0.00019 0.00020 -0.00136 -0.00116 2.02526 R3 2.48462 0.00162 -0.00030 0.00140 0.00110 2.48572 R4 5.69046 0.00003 0.05427 0.03482 0.08910 5.77957 R5 5.69052 0.00003 0.05432 0.03487 0.08920 5.77971 R6 2.03537 0.00006 0.00042 0.00002 0.00045 2.03582 R7 2.86213 0.00009 -0.00063 -0.00037 -0.00101 2.86112 R8 2.05508 -0.00037 0.00023 -0.00114 -0.00091 2.05417 R9 2.05286 0.00058 -0.00048 0.00211 0.00163 2.05449 R10 2.91521 -0.00113 0.00040 -0.00186 -0.00146 2.91374 R11 2.05285 0.00058 -0.00048 0.00212 0.00164 2.05449 R12 2.05509 -0.00037 0.00024 -0.00116 -0.00092 2.05418 R13 2.86215 0.00008 -0.00062 -0.00045 -0.00108 2.86107 R14 2.03536 0.00007 0.00043 0.00003 0.00046 2.03582 R15 2.48462 0.00163 -0.00030 0.00141 0.00110 2.48572 R16 2.02638 -0.00017 0.00020 -0.00132 -0.00112 2.02526 R17 2.02931 -0.00017 0.00013 -0.00051 -0.00038 2.02893 A1 2.02893 0.00015 -0.00114 0.00231 0.00116 2.03009 A2 2.11550 -0.00002 -0.00047 0.00095 0.00046 2.11596 A3 2.13864 -0.00013 0.00164 -0.00327 -0.00165 2.13698 A4 2.07580 0.00000 -0.00079 -0.00003 -0.00081 2.07498 A5 2.21966 -0.00033 0.00322 -0.00253 0.00066 2.22031 A6 1.98766 0.00032 -0.00242 0.00260 0.00018 1.98785 A7 1.90237 0.00087 -0.00006 0.00084 0.00076 1.90314 A8 1.87482 -0.00011 -0.00080 -0.00275 -0.00354 1.87128 A9 2.03679 -0.00123 0.00146 0.00459 0.00602 2.04281 A10 1.85156 -0.00014 -0.00080 -0.00042 -0.00123 1.85033 A11 1.90759 -0.00012 0.00074 -0.00306 -0.00232 1.90526 A12 1.88174 0.00081 -0.00077 0.00040 -0.00036 1.88137 A13 1.88169 0.00082 -0.00078 0.00049 -0.00029 1.88140 A14 1.90755 -0.00012 0.00072 -0.00301 -0.00229 1.90526 A15 2.03679 -0.00123 0.00148 0.00454 0.00600 2.04279 A16 1.85152 -0.00014 -0.00082 -0.00037 -0.00119 1.85033 A17 1.87488 -0.00011 -0.00079 -0.00283 -0.00360 1.87128 A18 1.90242 0.00087 -0.00005 0.00077 0.00071 1.90313 A19 1.98773 0.00031 -0.00242 0.00255 0.00013 1.98786 A20 2.21968 -0.00034 0.00322 -0.00260 0.00059 2.22027 A21 2.07571 0.00002 -0.00078 0.00009 -0.00069 2.07501 A22 2.13848 -0.00010 0.00156 -0.00305 -0.00151 2.13697 A23 2.11564 -0.00004 -0.00040 0.00076 0.00034 2.11599 A24 2.02894 0.00015 -0.00112 0.00227 0.00114 2.03008 D1 -0.00220 0.00007 0.00032 -0.00364 -0.00332 -0.00553 D2 3.12609 -0.00008 -0.00098 0.00066 -0.00032 3.12577 D3 3.12211 0.00028 -0.00019 -0.00498 -0.00518 3.11693 D4 -0.03278 0.00014 -0.00149 -0.00068 -0.00218 -0.03496 D5 2.03924 0.00022 0.00860 0.02160 0.03019 2.06943 D6 -2.24503 0.00043 0.00720 0.02009 0.02729 -2.21774 D7 -0.13121 0.00059 0.00656 0.02154 0.02808 -0.10313 D8 -1.11508 0.00008 0.00737 0.02570 0.03306 -1.08202 D9 0.88383 0.00029 0.00597 0.02419 0.03016 0.91399 D10 2.99765 0.00044 0.00533 0.02563 0.03096 3.02860 D11 -2.81010 0.00013 0.00149 -0.01539 -0.01390 -2.82400 D12 -0.80497 0.00033 0.00049 -0.01711 -0.01663 -0.82161 D13 1.36287 0.00047 0.00213 -0.01513 -0.01302 1.34985 D14 1.30528 -0.00001 -0.00013 -0.01745 -0.01759 1.28770 D15 -2.97277 0.00019 -0.00114 -0.01918 -0.02032 -2.99309 D16 -0.80493 0.00033 0.00050 -0.01720 -0.01671 -0.82163 D17 -0.69994 -0.00021 0.00084 -0.01558 -0.01475 -0.71469 D18 1.30519 0.00000 -0.00017 -0.01731 -0.01748 1.28771 D19 -2.81015 0.00013 0.00147 -0.01533 -0.01387 -2.82402 D20 2.99761 0.00044 0.00534 0.02563 0.03095 3.02856 D21 -0.13142 0.00059 0.00653 0.02172 0.02824 -0.10318 D22 0.88380 0.00029 0.00597 0.02415 0.03012 0.91392 D23 -2.24523 0.00043 0.00717 0.02024 0.02741 -2.21782 D24 -1.11512 0.00008 0.00737 0.02567 0.03303 -1.08209 D25 2.03903 0.00022 0.00856 0.02176 0.03032 2.06935 D26 -0.03248 0.00013 -0.00142 -0.00102 -0.00245 -0.03493 D27 3.12612 -0.00008 -0.00098 0.00075 -0.00023 3.12589 D28 3.12224 0.00028 -0.00016 -0.00512 -0.00529 3.11695 D29 -0.00235 0.00007 0.00028 -0.00335 -0.00307 -0.00542 Item Value Threshold Converged? Maximum Force 0.001628 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.064846 0.001800 NO RMS Displacement 0.017320 0.001200 NO Predicted change in Energy=-5.139416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.715698 -0.352859 -1.592750 2 1 0 2.098830 -1.276640 -1.983389 3 1 0 1.219773 -0.407437 -0.644243 4 6 0 1.871981 0.779764 -2.243120 5 1 0 2.399941 0.772125 -3.182157 6 6 0 1.374277 2.148830 -1.830491 7 1 0 2.226228 2.810859 -1.698146 8 1 0 0.808777 2.551312 -2.667273 9 6 0 0.477980 2.220785 -0.577938 10 1 0 -0.048297 3.171851 -0.600126 11 1 0 -0.288219 1.452444 -0.642820 12 6 0 1.165543 2.120370 0.767207 13 1 0 0.509995 2.286276 1.605850 14 6 0 2.436889 1.870476 0.994086 15 1 0 3.134273 1.675181 0.204083 16 1 0 2.827596 1.834805 1.993500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073667 0.000000 3 H 1.071721 1.822517 0.000000 4 C 1.315386 2.085118 2.095527 0.000000 5 H 2.063975 2.392729 3.037298 1.077307 0.000000 6 C 2.536048 3.504597 2.822333 1.514039 2.185018 7 H 3.206378 4.099419 3.532859 2.132565 2.527627 8 H 3.226656 4.096968 3.607737 2.109192 2.441805 9 C 3.030748 4.102978 2.731704 2.606264 3.546055 10 H 4.064549 5.129584 3.797532 3.479795 4.291787 11 H 2.859575 3.865621 2.394410 2.771268 3.759956 12 C 3.462503 4.469505 2.895676 3.370215 4.351894 13 H 4.318541 5.301076 3.580893 4.351914 5.365591 14 C 3.486410 4.345569 3.058493 3.462409 4.318419 15 H 3.058416 3.817122 2.953348 2.895506 3.580695 16 H 4.345501 5.101748 3.817123 4.469369 5.300906 6 7 8 9 10 6 C 0.000000 7 H 1.087022 0.000000 8 H 1.087192 1.736588 0.000000 9 C 1.541887 2.158569 2.141027 0.000000 10 H 2.141048 2.551357 2.322228 1.087191 0.000000 11 H 2.158567 3.046546 2.551337 1.087023 1.736590 12 C 2.606227 2.771244 3.479749 1.514015 2.109175 13 H 3.546029 3.759925 4.291748 2.185004 2.441775 14 C 3.030654 2.859512 4.064460 2.536001 3.226645 15 H 2.731560 2.394324 3.797397 2.822256 3.607703 16 H 4.102884 3.865562 5.129505 3.504563 4.096992 11 12 13 14 15 11 H 0.000000 12 C 2.132540 0.000000 13 H 2.527635 1.077307 0.000000 14 C 3.206311 1.315387 2.063993 0.000000 15 H 3.532748 2.095518 3.037305 1.071722 0.000000 16 H 4.099352 2.085128 2.392775 1.073663 1.822510 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 -1.652757 -1.018247 0.554393 2 1 0 -2.475203 -1.705561 0.617187 3 1 0 -0.832089 -1.197275 1.220005 4 6 0 -1.656119 -0.027765 -0.311155 5 1 0 -2.501647 0.085618 -0.969045 6 6 0 -0.584937 1.025046 -0.502136 7 1 0 -0.188771 0.948879 -1.511525 8 1 0 -1.072874 1.994839 -0.443786 9 6 0 0.585042 1.025024 0.502137 10 1 0 1.073032 1.994791 0.443812 11 1 0 0.188868 0.948852 1.511525 12 6 0 1.656145 -0.027830 0.311143 13 1 0 2.501712 0.085517 0.968988 14 6 0 1.652641 -1.018328 -0.554388 15 1 0 0.831912 -1.197275 -1.219947 16 1 0 2.474967 -1.705780 -0.617175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3126963 2.5949095 2.1316844 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.4881798148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687571695 A.U. after 10 cycles Convg = 0.5389D-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 -0.000286993 -0.000559462 0.000391502 2 1 -0.000016414 0.000088147 -0.000015361 3 1 -0.000460087 -0.000091165 0.000153031 4 6 0.000471285 0.000195652 0.000334314 5 1 -0.000155178 -0.000000110 0.000046267 6 6 0.000643362 0.001303649 0.000829272 7 1 0.000034871 0.000025456 -0.000139964 8 1 -0.000159543 0.000092360 -0.000038591 9 6 -0.000849998 -0.001054758 -0.000994887 10 1 -0.000032670 0.000146906 -0.000117162 11 1 -0.000102991 0.000059166 0.000086158 12 6 -0.000151556 -0.000582391 -0.000080754 13 1 0.000081693 0.000090459 -0.000104128 14 6 0.000738024 -0.000009060 -0.000034568 15 1 0.000316527 0.000269347 -0.000264781 16 1 -0.000070332 0.000025804 -0.000050348 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303649 RMS 0.000411571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002249146 RMS 0.000596191 Search for a local minimum. Step number 11 out of a maximum of 80 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 9 10 11 DE= -5.73D-05 DEPred=-5.14D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 1.71D-01 DXNew= 4.3088D+00 5.1358D-01 Trust test= 1.11D+00 RLast= 1.71D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00190 0.00388 0.00590 0.01266 0.01433 Eigenvalues --- 0.02371 0.02682 0.03243 0.03291 0.04670 Eigenvalues --- 0.05034 0.05492 0.05539 0.09579 0.09944 Eigenvalues --- 0.10223 0.11753 0.13391 0.15351 0.15999 Eigenvalues --- 0.16000 0.16120 0.16785 0.18388 0.19517 Eigenvalues --- 0.22006 0.27335 0.28508 0.28633 0.36989 Eigenvalues --- 0.37018 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37333 0.37757 0.40650 0.53882 Eigenvalues --- 0.75404 1.39053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.34162917D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.09511 0.02165 -0.10379 -0.01297 Iteration 1 RMS(Cart)= 0.00867220 RMS(Int)= 0.00002810 Iteration 2 RMS(Cart)= 0.00004383 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02894 -0.00008 0.00000 -0.00023 -0.00023 2.02871 R2 2.02526 0.00028 -0.00009 -0.00005 -0.00014 2.02512 R3 2.48572 0.00105 0.00009 0.00048 0.00057 2.48629 R4 5.77957 -0.00028 0.03011 0.01602 0.04613 5.82570 R5 5.77971 -0.00029 0.03014 0.01605 0.04619 5.82590 R6 2.03582 -0.00012 0.00025 -0.00028 -0.00002 2.03579 R7 2.86112 0.00031 -0.00042 -0.00030 -0.00071 2.86041 R8 2.05417 0.00003 -0.00009 0.00004 -0.00005 2.05412 R9 2.05449 0.00015 0.00001 0.00089 0.00090 2.05539 R10 2.91374 -0.00114 -0.00011 -0.00175 -0.00186 2.91188 R11 2.05449 0.00015 0.00001 0.00089 0.00090 2.05539 R12 2.05418 0.00003 -0.00008 0.00003 -0.00005 2.05413 R13 2.86107 0.00032 -0.00042 -0.00026 -0.00068 2.86039 R14 2.03582 -0.00012 0.00025 -0.00027 -0.00002 2.03580 R15 2.48572 0.00105 0.00009 0.00049 0.00057 2.48629 R16 2.02526 0.00028 -0.00009 -0.00004 -0.00012 2.02514 R17 2.02893 -0.00007 -0.00001 -0.00023 -0.00024 2.02869 A1 2.03009 -0.00011 -0.00024 0.00123 0.00098 2.03107 A2 2.11596 -0.00021 -0.00007 0.00016 0.00008 2.11604 A3 2.13698 0.00032 0.00037 -0.00145 -0.00109 2.13590 A4 2.07498 0.00000 -0.00035 0.00057 0.00021 2.07519 A5 2.22031 0.00003 0.00129 -0.00139 -0.00011 2.22020 A6 1.98785 -0.00003 -0.00093 0.00078 -0.00017 1.98768 A7 1.90314 0.00107 0.00005 0.00181 0.00185 1.90499 A8 1.87128 0.00035 -0.00074 -0.00056 -0.00130 1.86998 A9 2.04281 -0.00225 0.00153 -0.00145 0.00007 2.04288 A10 1.85033 -0.00029 -0.00054 -0.00133 -0.00187 1.84846 A11 1.90526 0.00042 0.00009 0.00196 0.00204 1.90731 A12 1.88137 0.00085 -0.00059 -0.00057 -0.00116 1.88021 A13 1.88140 0.00085 -0.00059 -0.00061 -0.00119 1.88021 A14 1.90526 0.00042 0.00009 0.00196 0.00204 1.90730 A15 2.04279 -0.00225 0.00153 -0.00141 0.00011 2.04290 A16 1.85033 -0.00029 -0.00054 -0.00132 -0.00187 1.84847 A17 1.87128 0.00035 -0.00075 -0.00056 -0.00131 1.86998 A18 1.90313 0.00107 0.00006 0.00179 0.00184 1.90497 A19 1.98786 -0.00003 -0.00094 0.00076 -0.00019 1.98767 A20 2.22027 0.00003 0.00128 -0.00136 -0.00009 2.22018 A21 2.07501 -0.00001 -0.00033 0.00056 0.00021 2.07522 A22 2.13697 0.00032 0.00036 -0.00138 -0.00104 2.13593 A23 2.11599 -0.00021 -0.00006 0.00011 0.00004 2.11603 A24 2.03008 -0.00011 -0.00024 0.00121 0.00096 2.03105 D1 -0.00553 0.00021 -0.00084 0.00371 0.00287 -0.00266 D2 3.12577 -0.00022 -0.00342 -0.00093 -0.00436 3.12141 D3 3.11693 0.00068 0.00117 -0.00025 0.00091 3.11785 D4 -0.03496 0.00025 -0.00141 -0.00489 -0.00631 -0.04126 D5 2.06943 0.00044 0.00831 0.00795 0.01626 2.08569 D6 -2.21774 0.00081 0.00731 0.00701 0.01432 -2.20342 D7 -0.10313 0.00069 0.00699 0.00485 0.01183 -0.09130 D8 -1.08202 0.00004 0.00584 0.00351 0.00935 -1.07267 D9 0.91399 0.00040 0.00484 0.00257 0.00740 0.92139 D10 3.02860 0.00028 0.00451 0.00041 0.00492 3.03352 D11 -2.82400 0.00025 -0.00268 0.00129 -0.00139 -2.82539 D12 -0.82161 0.00057 -0.00359 0.00042 -0.00317 -0.82477 D13 1.34985 0.00065 -0.00228 0.00346 0.00118 1.35103 D14 1.28770 0.00017 -0.00398 -0.00174 -0.00573 1.28197 D15 -2.99309 0.00049 -0.00489 -0.00261 -0.00750 -3.00060 D16 -0.82163 0.00057 -0.00358 0.00043 -0.00315 -0.82479 D17 -0.71469 -0.00016 -0.00307 -0.00088 -0.00396 -0.71864 D18 1.28771 0.00016 -0.00398 -0.00175 -0.00573 1.28198 D19 -2.82402 0.00024 -0.00267 0.00129 -0.00138 -2.82540 D20 3.02856 0.00028 0.00455 0.00022 0.00477 3.03333 D21 -0.10318 0.00068 0.00699 0.00469 0.01167 -0.09151 D22 0.91392 0.00040 0.00487 0.00240 0.00727 0.92119 D23 -2.21782 0.00081 0.00731 0.00686 0.01418 -2.20365 D24 -1.08209 0.00003 0.00587 0.00334 0.00922 -1.07287 D25 2.06935 0.00044 0.00831 0.00781 0.01612 2.08547 D26 -0.03493 0.00025 -0.00141 -0.00490 -0.00631 -0.04124 D27 3.12589 -0.00023 -0.00338 -0.00108 -0.00446 3.12142 D28 3.11695 0.00068 0.00114 -0.00023 0.00090 3.11785 D29 -0.00542 0.00020 -0.00083 0.00358 0.00275 -0.00267 Item Value Threshold Converged? Maximum Force 0.002249 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.031781 0.001800 NO RMS Displacement 0.008674 0.001200 NO Predicted change in Energy=-2.000431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707815 -0.357115 -1.598448 2 1 0 2.089117 -1.280692 -1.991025 3 1 0 1.205539 -0.412858 -0.653439 4 6 0 1.875178 0.778463 -2.241478 5 1 0 2.408130 0.772986 -3.177691 6 6 0 1.376968 2.146623 -1.827841 7 1 0 2.227134 2.811360 -1.697831 8 1 0 0.810023 2.547894 -2.664844 9 6 0 0.480069 2.217041 -0.576844 10 1 0 -0.044887 3.169383 -0.598869 11 1 0 -0.288728 1.451432 -0.642842 12 6 0 1.166255 2.116879 0.768616 13 1 0 0.508592 2.277165 1.606683 14 6 0 2.440307 1.880231 0.996280 15 1 0 3.139220 1.691998 0.206004 16 1 0 2.830535 1.847348 1.995842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073546 0.000000 3 H 1.071649 1.822905 0.000000 4 C 1.315689 2.085334 2.095121 0.000000 5 H 2.064359 2.393228 3.037153 1.077294 0.000000 6 C 2.535899 3.504322 2.821267 1.513661 2.184553 7 H 3.212289 4.104863 3.539773 2.133564 2.525414 8 H 3.222159 4.092454 3.601143 2.108240 2.442797 9 C 3.029408 4.101594 2.729201 2.605157 3.545014 10 H 4.062919 5.127888 3.794600 3.478694 4.290727 11 H 2.858358 3.864743 2.389251 2.773267 3.762817 12 C 3.466544 4.473341 2.902301 3.369658 4.349902 13 H 4.318615 5.300934 3.581914 4.349943 5.362931 14 C 3.503553 4.363343 3.082934 3.466460 4.318456 15 H 3.082829 3.842726 2.984658 2.902158 3.581685 16 H 4.363380 5.121469 3.842894 4.473266 5.300767 6 7 8 9 10 6 C 0.000000 7 H 1.086996 0.000000 8 H 1.087666 1.735722 0.000000 9 C 1.540902 2.159181 2.139644 0.000000 10 H 2.139645 2.549113 2.320641 1.087667 0.000000 11 H 2.159179 3.048272 2.549112 1.086997 1.735727 12 C 2.605163 2.773288 3.478695 1.513653 2.108233 13 H 3.545006 3.762786 4.290699 2.184540 2.442714 14 C 3.029408 2.858440 4.062934 2.535881 3.222205 15 H 2.729239 2.389448 3.794666 2.821278 3.601254 16 H 4.101582 3.864794 5.127887 3.504294 4.092475 11 12 13 14 15 11 H 0.000000 12 C 2.133543 0.000000 13 H 2.525454 1.077296 0.000000 14 C 3.212198 1.315690 2.064381 0.000000 15 H 3.539667 2.095149 3.037190 1.071657 0.000000 16 H 4.104778 2.085320 2.393241 1.073538 1.822893 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 -1.660998 -1.013483 0.556719 2 1 0 -2.485077 -1.698787 0.617982 3 1 0 -0.845576 -1.188170 1.229774 4 6 0 -1.654589 -0.030432 -0.317699 5 1 0 -2.494896 0.080369 -0.982657 6 6 0 -0.582424 1.021611 -0.504345 7 1 0 -0.183780 0.949375 -1.513020 8 1 0 -1.071278 1.991458 -0.445713 9 6 0 0.582453 1.021585 0.504339 10 1 0 1.071298 1.991441 0.445770 11 1 0 0.183807 0.949275 1.513008 12 6 0 1.654629 -0.030428 0.317654 13 1 0 2.495011 0.080471 0.982506 14 6 0 1.660934 -1.013560 -0.556676 15 1 0 0.845438 -1.188348 -1.229628 16 1 0 2.485018 -1.698842 -0.617979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3230697 2.5834920 2.1315402 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.4422834254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687596462 A.U. after 10 cycles Convg = 0.3676D-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 0.000044014 0.000105315 0.000359119 2 1 -0.000008452 0.000019530 0.000010173 3 1 -0.000519751 -0.000223357 0.000205520 4 6 0.000186977 -0.000330388 0.000227528 5 1 -0.000018932 -0.000025731 0.000107425 6 6 0.000407936 0.001455485 0.000102460 7 1 0.000065242 -0.000125783 0.000095418 8 1 -0.000038814 -0.000024399 0.000086317 9 6 -0.001247900 -0.000419711 -0.000761025 10 1 0.000076153 -0.000023415 -0.000057765 11 1 0.000120384 -0.000105161 0.000050812 12 6 0.000311398 -0.000280189 0.000154726 13 1 0.000084905 -0.000052311 -0.000058488 14 6 0.000080991 -0.000257804 -0.000262468 15 1 0.000460318 0.000288765 -0.000244047 16 1 -0.000004468 -0.000000845 -0.000015705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455485 RMS 0.000356707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002183347 RMS 0.000565865 Search for a local minimum. Step number 12 out of a maximum of 80 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 9 10 11 12 DE= -2.48D-05 DEPred=-2.00D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 7.83D-02 DXNew= 4.3088D+00 2.3495D-01 Trust test= 1.24D+00 RLast= 7.83D-02 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00139 0.00392 0.00593 0.01267 0.01701 Eigenvalues --- 0.02373 0.02682 0.03285 0.03436 0.04660 Eigenvalues --- 0.04996 0.05494 0.05886 0.09490 0.09949 Eigenvalues --- 0.10217 0.11742 0.13395 0.15361 0.15999 Eigenvalues --- 0.16000 0.16057 0.16692 0.18401 0.19532 Eigenvalues --- 0.22005 0.27410 0.28509 0.29096 0.36988 Eigenvalues --- 0.37028 0.37094 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37468 0.40651 0.53885 Eigenvalues --- 0.78050 1.04041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.37347819D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64276 -0.39373 -0.28704 0.02487 0.01314 Iteration 1 RMS(Cart)= 0.01327964 RMS(Int)= 0.00008288 Iteration 2 RMS(Cart)= 0.00010717 RMS(Int)= 0.00001505 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02871 -0.00002 -0.00025 -0.00010 -0.00035 2.02836 R2 2.02512 0.00035 -0.00040 0.00015 -0.00025 2.02488 R3 2.48629 0.00069 0.00067 0.00000 0.00066 2.48695 R4 5.82570 -0.00033 0.04273 0.01694 0.05968 5.88538 R5 5.82590 -0.00033 0.04278 0.01696 0.05975 5.88565 R6 2.03579 -0.00010 0.00002 -0.00019 -0.00017 2.03562 R7 2.86041 0.00049 -0.00059 0.00076 0.00014 2.86055 R8 2.05412 -0.00001 -0.00028 -0.00009 -0.00038 2.05375 R9 2.05539 -0.00006 0.00106 -0.00016 0.00090 2.05629 R10 2.91188 -0.00078 -0.00161 -0.00037 -0.00198 2.90990 R11 2.05539 -0.00006 0.00106 -0.00016 0.00090 2.05629 R12 2.05413 -0.00001 -0.00029 -0.00009 -0.00038 2.05375 R13 2.86039 0.00050 -0.00059 0.00078 0.00016 2.86055 R14 2.03580 -0.00011 0.00002 -0.00019 -0.00017 2.03563 R15 2.48629 0.00068 0.00068 -0.00001 0.00065 2.48695 R16 2.02514 0.00035 -0.00038 0.00013 -0.00025 2.02489 R17 2.02869 -0.00002 -0.00027 -0.00008 -0.00034 2.02835 A1 2.03107 -0.00025 0.00109 -0.00007 0.00103 2.03209 A2 2.11604 -0.00025 0.00023 -0.00040 -0.00016 2.11589 A3 2.13590 0.00050 -0.00137 0.00053 -0.00085 2.13505 A4 2.07519 -0.00005 0.00006 -0.00003 0.00005 2.07524 A5 2.22020 0.00002 -0.00044 -0.00020 -0.00068 2.21953 A6 1.98768 0.00003 0.00034 0.00025 0.00061 1.98829 A7 1.90499 0.00100 0.00139 -0.00032 0.00106 1.90605 A8 1.86998 0.00035 -0.00157 0.00084 -0.00070 1.86928 A9 2.04288 -0.00218 0.00124 -0.00136 -0.00016 2.04272 A10 1.84846 -0.00020 -0.00136 0.00008 -0.00128 1.84718 A11 1.90731 0.00028 0.00061 0.00059 0.00122 1.90852 A12 1.88021 0.00091 -0.00067 0.00031 -0.00036 1.87985 A13 1.88021 0.00091 -0.00067 0.00029 -0.00037 1.87984 A14 1.90730 0.00028 0.00062 0.00061 0.00124 1.90855 A15 2.04290 -0.00218 0.00126 -0.00139 -0.00017 2.04272 A16 1.84847 -0.00020 -0.00134 0.00006 -0.00129 1.84718 A17 1.86998 0.00035 -0.00159 0.00084 -0.00072 1.86926 A18 1.90497 0.00100 0.00136 -0.00027 0.00109 1.90606 A19 1.98767 0.00003 0.00031 0.00027 0.00060 1.98826 A20 2.22018 0.00003 -0.00044 -0.00018 -0.00067 2.21951 A21 2.07522 -0.00006 0.00009 -0.00006 0.00005 2.07527 A22 2.13593 0.00050 -0.00129 0.00051 -0.00079 2.13514 A23 2.11603 -0.00024 0.00017 -0.00038 -0.00021 2.11582 A24 2.03105 -0.00025 0.00108 -0.00006 0.00102 2.03207 D1 -0.00266 0.00013 0.00106 -0.00258 -0.00153 -0.00419 D2 3.12141 -0.00013 -0.00224 -0.00077 -0.00300 3.11841 D3 3.11785 0.00067 -0.00094 0.00080 -0.00015 3.11769 D4 -0.04126 0.00040 -0.00425 0.00262 -0.00163 -0.04290 D5 2.08569 0.00025 0.01621 0.00498 0.02117 2.10686 D6 -2.20342 0.00069 0.01450 0.00535 0.01984 -2.18359 D7 -0.09130 0.00071 0.01323 0.00550 0.01872 -0.07258 D8 -1.07267 0.00000 0.01304 0.00672 0.01975 -1.05292 D9 0.92139 0.00044 0.01133 0.00709 0.01841 0.93981 D10 3.03352 0.00045 0.01006 0.00724 0.01730 3.05082 D11 -2.82539 0.00013 -0.00430 -0.00130 -0.00561 -2.83101 D12 -0.82477 0.00052 -0.00592 -0.00076 -0.00669 -0.83146 D13 1.35103 0.00043 -0.00254 -0.00169 -0.00426 1.34677 D14 1.28197 0.00023 -0.00768 -0.00031 -0.00800 1.27398 D15 -3.00060 0.00062 -0.00930 0.00023 -0.00907 -3.00967 D16 -0.82479 0.00052 -0.00593 -0.00070 -0.00664 -0.83143 D17 -0.71864 -0.00016 -0.00604 -0.00087 -0.00692 -0.72556 D18 1.28198 0.00023 -0.00766 -0.00033 -0.00799 1.27398 D19 -2.82540 0.00013 -0.00428 -0.00126 -0.00557 -2.83097 D20 3.03333 0.00046 0.00996 0.00731 0.01726 3.05059 D21 -0.09151 0.00071 0.01317 0.00547 0.01863 -0.07288 D22 0.92119 0.00044 0.01123 0.00720 0.01842 0.93962 D23 -2.20365 0.00070 0.01444 0.00536 0.01979 -2.18386 D24 -1.07287 0.00000 0.01295 0.00683 0.01976 -1.05311 D25 2.08547 0.00025 0.01616 0.00499 0.02113 2.10660 D26 -0.04124 0.00040 -0.00433 0.00268 -0.00165 -0.04289 D27 3.12142 -0.00013 -0.00230 -0.00068 -0.00297 3.11846 D28 3.11785 0.00067 -0.00098 0.00076 -0.00023 3.11762 D29 -0.00267 0.00013 0.00106 -0.00260 -0.00155 -0.00422 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.053710 0.001800 NO RMS Displacement 0.013281 0.001200 NO Predicted change in Energy=-2.138665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696636 -0.361286 -1.602613 2 1 0 2.078862 -1.284725 -1.994104 3 1 0 1.179285 -0.418131 -0.665987 4 6 0 1.879164 0.776728 -2.237883 5 1 0 2.426783 0.773152 -3.165499 6 6 0 1.378494 2.144597 -1.825979 7 1 0 2.226446 2.812398 -1.698908 8 1 0 0.809829 2.542876 -2.663861 9 6 0 0.482013 2.214720 -0.575960 10 1 0 -0.040399 3.169035 -0.596461 11 1 0 -0.289853 1.452592 -0.643142 12 6 0 1.167974 2.111602 0.769488 13 1 0 0.507741 2.255026 1.608473 14 6 0 2.445620 1.891698 0.995798 15 1 0 3.146762 1.720421 0.203818 16 1 0 2.835909 1.857438 1.995094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073361 0.000000 3 H 1.071518 1.823216 0.000000 4 C 1.316039 2.085401 2.094845 0.000000 5 H 2.064625 2.393340 3.036933 1.077205 0.000000 6 C 2.535853 3.504145 2.820078 1.513737 2.184967 7 H 3.219043 4.110394 3.549618 2.134256 2.519830 8 H 3.216649 4.087732 3.591039 2.108130 2.449102 9 C 3.027397 4.099656 2.725105 2.604197 3.544850 10 H 4.061133 5.126467 3.789489 3.478810 4.292691 11 H 2.856024 3.863783 2.378759 2.775720 3.768824 12 C 3.467206 4.472382 2.908654 3.366297 4.342830 13 H 4.309249 5.289312 3.573501 4.342881 5.354389 14 C 3.519751 4.377635 3.114553 3.467091 4.309047 15 H 3.114411 3.873264 3.033303 2.908481 3.573231 16 H 4.377690 5.134200 3.873496 4.472291 5.289119 6 7 8 9 10 6 C 0.000000 7 H 1.086797 0.000000 8 H 1.088141 1.735102 0.000000 9 C 1.539853 2.159000 2.138804 0.000000 10 H 2.138796 2.545814 2.321445 1.088142 0.000000 11 H 2.159017 3.048848 2.545845 1.086797 1.735103 12 C 2.604200 2.775691 3.478814 1.513739 2.108115 13 H 3.544837 3.768738 4.292662 2.184956 2.449000 14 C 3.027398 2.856075 4.061151 2.535846 3.216701 15 H 2.725210 2.379025 3.789626 2.820155 3.591229 16 H 4.099648 3.863812 5.126469 3.504111 4.087736 11 12 13 14 15 11 H 0.000000 12 C 2.134263 0.000000 13 H 2.519886 1.077207 0.000000 14 C 3.218967 1.316036 2.064643 0.000000 15 H 3.549562 2.094900 3.036987 1.071526 0.000000 16 H 4.110301 2.085357 2.393308 1.073355 1.823204 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 -1.668205 -1.007607 0.560740 2 1 0 -2.491556 -1.693815 0.618321 3 1 0 -0.862333 -1.170855 1.247814 4 6 0 -1.651355 -0.034848 -0.325496 5 1 0 -2.481535 0.065206 -1.004585 6 6 0 -0.579998 1.019139 -0.506339 7 1 0 -0.178395 0.951568 -1.513949 8 1 0 -1.071244 1.988257 -0.446862 9 6 0 0.580025 1.019123 0.506327 10 1 0 1.071265 1.988246 0.446871 11 1 0 0.178446 0.951514 1.513944 12 6 0 1.651411 -0.034828 0.325423 13 1 0 2.481682 0.065356 1.004383 14 6 0 1.668124 -1.007715 -0.560671 15 1 0 0.862156 -1.171181 -1.247594 16 1 0 2.491507 -1.693877 -0.618245 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3272016 2.5743037 2.1342396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.4136099392 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687627633 A.U. after 10 cycles Convg = 0.3565D-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 0.000077271 0.000797451 0.000036186 2 1 0.000070977 -0.000097335 0.000070940 3 1 -0.000495562 -0.000349436 0.000310220 4 6 0.000184096 -0.000704805 0.000617201 5 1 -0.000068290 -0.000000878 0.000018167 6 6 0.000278185 0.001455099 -0.000625032 7 1 0.000183335 -0.000175404 0.000217076 8 1 0.000079261 -0.000114983 0.000242786 9 6 -0.001558842 0.000137556 -0.000379672 10 1 0.000180839 -0.000210420 -0.000039120 11 1 0.000178618 -0.000273298 0.000067465 12 6 0.000789850 -0.000515455 0.000136291 13 1 0.000040283 0.000043753 -0.000043441 14 6 -0.000630693 -0.000106072 -0.000466126 15 1 0.000599132 0.000211343 -0.000219941 16 1 0.000091542 -0.000097115 0.000056998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001558842 RMS 0.000447544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002084948 RMS 0.000532622 Search for a local minimum. Step number 13 out of a maximum of 80 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 11 12 13 DE= -3.12D-05 DEPred=-2.14D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.3088D+00 3.2923D-01 Trust test= 1.46D+00 RLast= 1.10D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00122 0.00391 0.00600 0.01266 0.01729 Eigenvalues --- 0.02358 0.02682 0.03282 0.03627 0.04678 Eigenvalues --- 0.04984 0.05507 0.06289 0.09236 0.09951 Eigenvalues --- 0.10184 0.11751 0.13401 0.15237 0.15998 Eigenvalues --- 0.16000 0.16087 0.16651 0.18420 0.19404 Eigenvalues --- 0.22003 0.27460 0.28510 0.29411 0.36047 Eigenvalues --- 0.37037 0.37053 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37443 0.40686 0.53893 Eigenvalues --- 0.74144 0.81795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.51960080D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.74277 -1.93069 -0.12535 0.27371 0.03955 Iteration 1 RMS(Cart)= 0.02084176 RMS(Int)= 0.00021997 Iteration 2 RMS(Cart)= 0.00027480 RMS(Int)= 0.00003072 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003072 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02836 0.00008 -0.00047 0.00030 -0.00017 2.02819 R2 2.02488 0.00044 -0.00004 0.00008 0.00004 2.02492 R3 2.48695 0.00024 0.00069 -0.00025 0.00042 2.48738 R4 5.88538 -0.00037 0.06112 0.01479 0.07594 5.96133 R5 5.88565 -0.00036 0.06120 0.01481 0.07604 5.96170 R6 2.03562 -0.00005 -0.00049 0.00029 -0.00020 2.03542 R7 2.86055 0.00043 0.00080 -0.00006 0.00070 2.86125 R8 2.05375 0.00006 -0.00035 -0.00017 -0.00051 2.05323 R9 2.05629 -0.00027 0.00092 -0.00040 0.00052 2.05681 R10 2.90990 -0.00041 -0.00264 0.00066 -0.00199 2.90791 R11 2.05629 -0.00027 0.00092 -0.00040 0.00052 2.05681 R12 2.05375 0.00006 -0.00035 -0.00017 -0.00052 2.05323 R13 2.86055 0.00043 0.00085 -0.00011 0.00070 2.86125 R14 2.03563 -0.00005 -0.00050 0.00030 -0.00020 2.03542 R15 2.48695 0.00024 0.00068 -0.00022 0.00043 2.48737 R16 2.02489 0.00044 -0.00006 0.00009 0.00004 2.02493 R17 2.02835 0.00009 -0.00044 0.00028 -0.00016 2.02819 A1 2.03209 -0.00040 0.00133 -0.00121 0.00013 2.03222 A2 2.11589 -0.00025 -0.00041 -0.00012 -0.00052 2.11537 A3 2.13505 0.00066 -0.00089 0.00127 0.00035 2.13540 A4 2.07524 -0.00007 0.00037 -0.00026 0.00015 2.07538 A5 2.21953 0.00014 -0.00171 0.00051 -0.00128 2.21825 A6 1.98829 -0.00007 0.00131 -0.00031 0.00104 1.98932 A7 1.90605 0.00088 0.00127 -0.00096 0.00031 1.90636 A8 1.86928 0.00038 0.00027 0.00032 0.00064 1.86992 A9 2.04272 -0.00208 -0.00250 -0.00105 -0.00362 2.03911 A10 1.84718 -0.00014 -0.00136 0.00145 0.00007 1.84725 A11 1.90852 0.00025 0.00237 -0.00128 0.00114 1.90966 A12 1.87985 0.00088 -0.00010 0.00188 0.00178 1.88163 A13 1.87984 0.00088 -0.00014 0.00192 0.00178 1.88162 A14 1.90855 0.00025 0.00241 -0.00129 0.00116 1.90971 A15 2.04272 -0.00208 -0.00253 -0.00104 -0.00363 2.03909 A16 1.84718 -0.00014 -0.00138 0.00147 0.00008 1.84726 A17 1.86926 0.00038 0.00025 0.00035 0.00065 1.86990 A18 1.90606 0.00088 0.00133 -0.00104 0.00029 1.90635 A19 1.98826 -0.00007 0.00131 -0.00032 0.00103 1.98929 A20 2.21951 0.00014 -0.00168 0.00048 -0.00127 2.21824 A21 2.07527 -0.00008 0.00034 -0.00023 0.00014 2.07541 A22 2.13514 0.00065 -0.00084 0.00126 0.00039 2.13553 A23 2.11582 -0.00024 -0.00046 -0.00011 -0.00055 2.11527 A24 2.03207 -0.00040 0.00133 -0.00121 0.00013 2.03220 D1 -0.00419 0.00019 -0.00192 0.00569 0.00376 -0.00043 D2 3.11841 -0.00005 -0.00294 0.00108 -0.00184 3.11656 D3 3.11769 0.00062 0.00048 0.00144 0.00189 3.11958 D4 -0.04290 0.00038 -0.00055 -0.00316 -0.00372 -0.04661 D5 2.10686 0.00016 0.02254 0.00701 0.02950 2.13637 D6 -2.18359 0.00062 0.02171 0.00839 0.03008 -2.15351 D7 -0.07258 0.00068 0.02012 0.01040 0.03049 -0.04209 D8 -1.05292 -0.00008 0.02156 0.00260 0.02413 -1.02879 D9 0.93981 0.00039 0.02073 0.00398 0.02470 0.96451 D10 3.05082 0.00044 0.01914 0.00599 0.02511 3.07593 D11 -2.83101 0.00005 -0.00452 -0.00587 -0.01043 -2.84144 D12 -0.83146 0.00048 -0.00498 -0.00377 -0.00878 -0.84024 D13 1.34677 0.00027 -0.00303 -0.00713 -0.01022 1.33655 D14 1.27398 0.00026 -0.00638 -0.00263 -0.00902 1.26496 D15 -3.00967 0.00069 -0.00684 -0.00053 -0.00737 -3.01704 D16 -0.83143 0.00048 -0.00489 -0.00389 -0.00881 -0.84024 D17 -0.72556 -0.00017 -0.00594 -0.00468 -0.01064 -0.73620 D18 1.27398 0.00026 -0.00640 -0.00258 -0.00899 1.26499 D19 -2.83097 0.00005 -0.00445 -0.00594 -0.01043 -2.84140 D20 3.05059 0.00045 0.01909 0.00583 0.02491 3.07550 D21 -0.07288 0.00068 0.01995 0.01060 0.03052 -0.04236 D22 0.93962 0.00039 0.02077 0.00374 0.02450 0.96411 D23 -2.18386 0.00063 0.02163 0.00851 0.03011 -2.15375 D24 -1.05311 -0.00008 0.02159 0.00235 0.02392 -1.02919 D25 2.10660 0.00016 0.02245 0.00712 0.02953 2.13614 D26 -0.04289 0.00038 -0.00050 -0.00335 -0.00386 -0.04675 D27 3.11846 -0.00006 -0.00290 0.00083 -0.00205 3.11640 D28 3.11762 0.00063 0.00039 0.00164 0.00199 3.11961 D29 -0.00422 0.00019 -0.00201 0.00582 0.00380 -0.00042 Item Value Threshold Converged? Maximum Force 0.002085 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.082433 0.001800 NO RMS Displacement 0.020870 0.001200 NO Predicted change in Energy=-1.968064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.678349 -0.364070 -1.604163 2 1 0 2.065427 -1.287906 -1.989663 3 1 0 1.136109 -0.421916 -0.681759 4 6 0 1.886173 0.775807 -2.228692 5 1 0 2.456446 0.772500 -3.142430 6 6 0 1.380434 2.144345 -1.823910 7 1 0 2.225740 2.815150 -1.697358 8 1 0 0.812164 2.537868 -2.664658 9 6 0 0.482509 2.211906 -0.576085 10 1 0 -0.037726 3.167816 -0.591686 11 1 0 -0.291009 1.452106 -0.646107 12 6 0 1.170713 2.100382 0.767963 13 1 0 0.508930 2.217619 1.609652 14 6 0 2.453744 1.907046 0.989318 15 1 0 3.157706 1.764042 0.194207 16 1 0 2.845559 1.865445 1.987646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073272 0.000000 3 H 1.071541 1.823235 0.000000 4 C 1.316263 2.085229 2.095266 0.000000 5 H 2.064822 2.393124 3.037239 1.077097 0.000000 6 C 2.535585 3.503861 2.819557 1.514106 2.185922 7 H 3.227347 4.116578 3.563332 2.134606 2.512743 8 H 3.208764 4.082013 3.577310 2.109128 2.459360 9 C 3.020369 4.092984 2.715764 2.600724 3.543225 10 H 4.055151 5.121626 3.777854 3.478921 4.297060 11 H 2.845125 3.855593 2.355821 2.775262 3.773858 12 C 3.458064 4.459318 2.909447 3.353554 4.325223 13 H 4.285005 5.259892 3.551206 4.325334 5.335117 14 C 3.533462 4.385526 3.154794 3.457952 4.284687 15 H 3.154599 3.908548 3.103640 2.909269 3.550784 16 H 4.385682 5.135291 3.908959 4.459287 5.259621 6 7 8 9 10 6 C 0.000000 7 H 1.086525 0.000000 8 H 1.088415 1.735152 0.000000 9 C 1.538799 2.158706 2.139406 0.000000 10 H 2.139404 2.543652 2.327308 1.088418 0.000000 11 H 2.158736 3.049106 2.543702 1.086522 1.735159 12 C 2.600716 2.775209 3.478913 1.514110 2.109120 13 H 3.543196 3.773699 4.297004 2.185905 2.459187 14 C 3.020357 2.845149 4.055153 2.535586 3.208822 15 H 2.715902 2.356143 3.778026 2.819683 3.577568 16 H 4.092962 3.855564 5.121599 3.503821 4.081967 11 12 13 14 15 11 H 0.000000 12 C 2.134593 0.000000 13 H 2.512840 1.077099 0.000000 14 C 3.227267 1.316262 2.064841 0.000000 15 H 3.563295 2.095343 3.037306 1.071548 0.000000 16 H 4.116499 2.085169 2.393061 1.073270 1.823223 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 -1.672973 -0.998160 0.568104 2 1 0 -2.491894 -1.690028 0.619085 3 1 0 -0.882254 -1.141781 1.276862 4 6 0 -1.642515 -0.043115 -0.337162 5 1 0 -2.458140 0.038213 -1.035932 6 6 0 -0.575768 1.017344 -0.510355 7 1 0 -0.167683 0.953570 -1.515310 8 1 0 -1.072219 1.984191 -0.452114 9 6 0 0.575810 1.017346 0.510317 10 1 0 1.072275 1.984187 0.452048 11 1 0 0.167770 0.953570 1.515287 12 6 0 1.642556 -0.043115 0.337104 13 1 0 2.458380 0.038483 1.035614 14 6 0 1.672863 -0.998318 -0.568000 15 1 0 0.882014 -1.142269 -1.276555 16 1 0 2.491908 -1.690032 -0.619031 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3237547 2.5719346 2.1461543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.5010771308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687678724 A.U. after 10 cycles Convg = 0.5773D-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 0.000451660 0.001168262 -0.000077775 2 1 -0.000001164 -0.000190162 0.000058280 3 1 -0.000384141 -0.000388190 0.000260030 4 6 -0.000279906 -0.000870607 0.000580773 5 1 0.000040600 0.000033541 0.000012202 6 6 0.000211863 0.001064984 -0.001028805 7 1 0.000207227 -0.000103854 0.000230253 8 1 0.000139002 -0.000158538 0.000352752 9 6 -0.001427143 0.000437519 0.000076573 10 1 0.000249763 -0.000326043 -0.000047939 11 1 0.000116617 -0.000302207 0.000022572 12 6 0.001078230 -0.000099804 0.000026804 13 1 -0.000030029 -0.000046237 -0.000006158 14 6 -0.001119288 -0.000338309 -0.000431212 15 1 0.000561429 0.000155203 -0.000112313 16 1 0.000185281 -0.000035559 0.000083964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427143 RMS 0.000485295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001403736 RMS 0.000372776 Search for a local minimum. Step number 14 out of a maximum of 80 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 11 12 13 14 DE= -5.11D-05 DEPred=-1.97D-05 R= 2.60D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 4.3088D+00 4.3998D-01 Trust test= 2.60D+00 RLast= 1.47D-01 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00122 0.00392 0.00614 0.01266 0.01799 Eigenvalues --- 0.02400 0.02682 0.03294 0.03622 0.04720 Eigenvalues --- 0.05011 0.05531 0.06518 0.09145 0.09921 Eigenvalues --- 0.10159 0.11768 0.13394 0.15297 0.15998 Eigenvalues --- 0.16000 0.16257 0.16555 0.18455 0.18935 Eigenvalues --- 0.22001 0.27386 0.28512 0.29300 0.31670 Eigenvalues --- 0.37031 0.37088 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37252 0.37457 0.40719 0.46430 Eigenvalues --- 0.53902 0.83508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.66302082D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93482 -0.17235 -2.14089 0.97436 0.40406 Iteration 1 RMS(Cart)= 0.01644371 RMS(Int)= 0.00014148 Iteration 2 RMS(Cart)= 0.00018820 RMS(Int)= 0.00002663 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002663 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02819 0.00014 0.00003 0.00037 0.00040 2.02859 R2 2.02492 0.00038 0.00051 0.00005 0.00056 2.02548 R3 2.48738 -0.00018 -0.00033 -0.00019 -0.00054 2.48683 R4 5.96133 -0.00027 0.01690 0.00559 0.02252 5.98385 R5 5.96170 -0.00027 0.01694 0.00558 0.02254 5.98424 R6 2.03542 0.00001 -0.00046 0.00041 -0.00005 2.03537 R7 2.86125 0.00029 0.00215 -0.00074 0.00138 2.86263 R8 2.05323 0.00012 -0.00033 0.00024 -0.00009 2.05315 R9 2.05681 -0.00040 -0.00073 -0.00039 -0.00112 2.05569 R10 2.90791 0.00000 -0.00022 0.00045 0.00022 2.90813 R11 2.05681 -0.00041 -0.00073 -0.00039 -0.00112 2.05569 R12 2.05323 0.00013 -0.00033 0.00025 -0.00008 2.05314 R13 2.86125 0.00029 0.00216 -0.00074 0.00139 2.86264 R14 2.03542 0.00001 -0.00048 0.00042 -0.00005 2.03537 R15 2.48737 -0.00018 -0.00034 -0.00017 -0.00054 2.48684 R16 2.02493 0.00038 0.00047 0.00008 0.00056 2.02549 R17 2.02819 0.00015 0.00007 0.00034 0.00041 2.02859 A1 2.03222 -0.00044 -0.00091 -0.00141 -0.00231 2.02991 A2 2.11537 -0.00016 -0.00090 0.00038 -0.00051 2.11486 A3 2.13540 0.00060 0.00185 0.00106 0.00289 2.13829 A4 2.07538 -0.00011 0.00021 -0.00049 -0.00022 2.07516 A5 2.21825 0.00026 -0.00182 0.00163 -0.00024 2.21801 A6 1.98932 -0.00015 0.00160 -0.00114 0.00050 1.98983 A7 1.90636 0.00054 -0.00176 0.00107 -0.00070 1.90567 A8 1.86992 0.00033 0.00329 -0.00058 0.00276 1.87268 A9 2.03911 -0.00140 -0.00603 -0.00073 -0.00681 2.03229 A10 1.84725 -0.00006 0.00217 0.00036 0.00251 1.84976 A11 1.90966 0.00017 0.00012 0.00011 0.00025 1.90992 A12 1.88163 0.00054 0.00314 -0.00017 0.00296 1.88459 A13 1.88162 0.00054 0.00314 -0.00018 0.00296 1.88458 A14 1.90971 0.00017 0.00014 0.00007 0.00023 1.90994 A15 2.03909 -0.00140 -0.00610 -0.00065 -0.00681 2.03229 A16 1.84726 -0.00006 0.00215 0.00037 0.00250 1.84977 A17 1.86990 0.00033 0.00331 -0.00062 0.00275 1.87265 A18 1.90635 0.00054 -0.00172 0.00107 -0.00066 1.90568 A19 1.98929 -0.00015 0.00163 -0.00115 0.00054 1.98983 A20 2.21824 0.00026 -0.00181 0.00162 -0.00023 2.21801 A21 2.07541 -0.00011 0.00016 -0.00046 -0.00025 2.07516 A22 2.13553 0.00059 0.00180 0.00103 0.00280 2.13833 A23 2.11527 -0.00014 -0.00087 0.00041 -0.00045 2.11483 A24 2.03220 -0.00044 -0.00089 -0.00141 -0.00229 2.02991 D1 -0.00043 0.00003 -0.00026 -0.00113 -0.00140 -0.00183 D2 3.11656 -0.00003 0.00212 -0.00108 0.00104 3.11761 D3 3.11958 0.00040 0.00248 0.00071 0.00316 3.12274 D4 -0.04661 0.00035 0.00486 0.00076 0.00560 -0.04101 D5 2.13637 -0.00002 0.00911 0.00241 0.01149 2.14786 D6 -2.15351 0.00034 0.01248 0.00307 0.01553 -2.13799 D7 -0.04209 0.00037 0.01512 0.00190 0.01699 -0.02510 D8 -1.02879 -0.00008 0.01137 0.00247 0.01382 -1.01497 D9 0.96451 0.00029 0.01474 0.00312 0.01786 0.98237 D10 3.07593 0.00032 0.01738 0.00196 0.01932 3.09525 D11 -2.84144 -0.00004 -0.00650 -0.00340 -0.00994 -2.85137 D12 -0.84024 0.00027 -0.00222 -0.00303 -0.00527 -0.84552 D13 1.33655 0.00005 -0.00917 -0.00202 -0.01124 1.32531 D14 1.26496 0.00018 0.00047 -0.00440 -0.00394 1.26102 D15 -3.01704 0.00048 0.00475 -0.00403 0.00073 -3.01631 D16 -0.84024 0.00027 -0.00220 -0.00301 -0.00524 -0.84548 D17 -0.73620 -0.00013 -0.00381 -0.00479 -0.00863 -0.74483 D18 1.26499 0.00018 0.00047 -0.00442 -0.00396 1.26103 D19 -2.84140 -0.00004 -0.00649 -0.00340 -0.00992 -2.85132 D20 3.07550 0.00033 0.01737 0.00234 0.01969 3.09520 D21 -0.04236 0.00037 0.01523 0.00171 0.01691 -0.02544 D22 0.96411 0.00029 0.01475 0.00349 0.01824 0.98235 D23 -2.15375 0.00034 0.01262 0.00286 0.01546 -2.13829 D24 -1.02919 -0.00007 0.01137 0.00285 0.01421 -1.01498 D25 2.13614 -0.00003 0.00924 0.00222 0.01143 2.14756 D26 -0.04675 0.00035 0.00482 0.00094 0.00575 -0.04100 D27 3.11640 -0.00002 0.00207 -0.00066 0.00141 3.11782 D28 3.11961 0.00040 0.00258 0.00029 0.00284 3.12246 D29 -0.00042 0.00003 -0.00018 -0.00131 -0.00150 -0.00192 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000373 0.000300 NO Maximum Displacement 0.059830 0.001800 NO RMS Displacement 0.016536 0.001200 NO Predicted change in Energy=-2.044806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668084 -0.360681 -1.596244 2 1 0 2.060932 -1.285847 -1.973219 3 1 0 1.104867 -0.419503 -0.686208 4 6 0 1.890158 0.777492 -2.218369 5 1 0 2.479003 0.771465 -3.120203 6 6 0 1.380127 2.148411 -1.824436 7 1 0 2.224421 2.819830 -1.694828 8 1 0 0.814517 2.537799 -2.668132 9 6 0 0.479189 2.212399 -0.578452 10 1 0 -0.040265 3.168132 -0.588431 11 1 0 -0.292903 1.451470 -0.651224 12 6 0 1.173078 2.090952 0.762637 13 1 0 0.512508 2.185958 1.608037 14 6 0 2.458785 1.910233 0.977333 15 1 0 3.164995 1.791437 0.179838 16 1 0 2.853772 1.858591 1.974173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073486 0.000000 3 H 1.071840 1.822364 0.000000 4 C 1.315976 2.084857 2.096902 0.000000 5 H 2.064411 2.392256 3.038254 1.077070 0.000000 6 C 2.535850 3.504249 2.822324 1.514838 2.186897 7 H 3.230306 4.118351 3.572674 2.134707 2.508447 8 H 3.206042 4.081265 3.571829 2.111391 2.468768 9 C 3.011663 4.084729 2.707396 2.595982 3.540628 10 H 4.048044 5.115720 3.767229 3.478274 4.301231 11 H 2.832389 3.844622 2.335707 2.770550 3.773821 12 C 3.438002 4.435760 2.899343 3.335533 4.303827 13 H 4.253016 5.222686 3.521772 4.303845 5.312640 14 C 3.522153 4.367949 3.166723 3.437871 4.252882 15 H 3.166515 3.914625 3.143632 2.899085 3.521533 16 H 4.367940 5.108619 3.914845 4.435622 5.222544 6 7 8 9 10 6 C 0.000000 7 H 1.086478 0.000000 8 H 1.087824 1.736287 0.000000 9 C 1.538915 2.158959 2.141284 0.000000 10 H 2.141273 2.544450 2.335193 1.087822 0.000000 11 H 2.158977 3.049334 2.544486 1.086477 1.736288 12 C 2.595981 2.770509 3.478277 1.514843 2.111374 13 H 3.540628 3.773772 4.301235 2.186903 2.468744 14 C 3.011668 2.832444 4.048071 2.535857 3.206115 15 H 2.707452 2.335946 3.767325 2.822369 3.572004 16 H 4.084735 3.844689 5.115749 3.504243 4.081334 11 12 13 14 15 11 H 0.000000 12 C 2.134722 0.000000 13 H 2.508469 1.077071 0.000000 14 C 3.230239 1.315977 2.064414 0.000000 15 H 3.572576 2.096926 3.038271 1.071842 0.000000 16 H 4.118254 2.084837 2.392226 1.073486 1.822364 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 -1.665140 -0.994028 0.573451 2 1 0 -2.477781 -1.693843 0.620818 3 1 0 -0.886024 -1.121060 1.298490 4 6 0 -1.632291 -0.049244 -0.342025 5 1 0 -2.438499 0.014476 -1.053396 6 6 0 -0.573107 1.020094 -0.513430 7 1 0 -0.159982 0.955978 -1.516252 8 1 0 -1.074431 1.983866 -0.457044 9 6 0 0.573126 1.020091 0.513415 10 1 0 1.074423 1.983876 0.457045 11 1 0 0.160028 0.955929 1.516244 12 6 0 1.632364 -0.049188 0.341934 13 1 0 2.438600 0.014555 1.053273 14 6 0 1.665074 -0.994129 -0.573387 15 1 0 0.885817 -1.121380 -1.298239 16 1 0 2.477688 -1.693982 -0.620681 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3018682 2.5892364 2.1639415 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7236430739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687714539 A.U. after 10 cycles Convg = 0.2022D-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 0.000057121 0.000339138 -0.000176940 2 1 0.000016978 -0.000053325 0.000046618 3 1 -0.000008312 -0.000110461 0.000095076 4 6 -0.000082158 -0.000168972 0.000234311 5 1 0.000028421 0.000003638 -0.000031576 6 6 0.000035012 0.000068709 -0.000372787 7 1 0.000024015 -0.000016784 0.000056918 8 1 0.000023340 -0.000035972 0.000072926 9 6 -0.000250003 0.000214263 0.000204729 10 1 0.000053067 -0.000062349 -0.000013466 11 1 0.000033417 -0.000053627 -0.000010839 12 6 0.000277523 -0.000103478 -0.000085323 13 1 -0.000026370 0.000008817 0.000030368 14 6 -0.000378303 0.000046170 -0.000068781 15 1 0.000134161 -0.000039788 0.000005703 16 1 0.000062092 -0.000035977 0.000013063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378303 RMS 0.000133645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153037 RMS 0.000062177 Search for a local minimum. Step number 15 out of a maximum of 80 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 11 12 13 14 15 DE= -3.58D-05 DEPred=-2.04D-06 R= 1.75D+01 SS= 1.41D+00 RLast= 6.99D-02 DXNew= 4.3088D+00 2.0975D-01 Trust test= 1.75D+01 RLast= 6.99D-02 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00149 0.00390 0.00626 0.01266 0.01785 Eigenvalues --- 0.02395 0.02682 0.03325 0.03404 0.04775 Eigenvalues --- 0.05016 0.05420 0.05564 0.09817 0.09859 Eigenvalues --- 0.10240 0.11800 0.13372 0.15457 0.15847 Eigenvalues --- 0.15998 0.16001 0.16911 0.17267 0.18474 Eigenvalues --- 0.21999 0.23031 0.27592 0.28514 0.30323 Eigenvalues --- 0.37032 0.37118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37252 0.37517 0.38282 0.41254 Eigenvalues --- 0.53909 0.82843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.21739546D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06662 0.00308 -0.35687 0.20402 0.08315 Iteration 1 RMS(Cart)= 0.00291125 RMS(Int)= 0.00001440 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001427 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02859 0.00004 0.00013 -0.00002 0.00012 2.02871 R2 2.02548 0.00009 0.00012 0.00006 0.00018 2.02566 R3 2.48683 -0.00015 -0.00024 -0.00004 -0.00027 2.48656 R4 5.98385 -0.00003 -0.01418 -0.00043 -0.01462 5.96923 R5 5.98424 -0.00003 -0.01420 -0.00046 -0.01467 5.96957 R6 2.03537 0.00004 0.00003 0.00007 0.00010 2.03547 R7 2.86263 -0.00001 0.00016 -0.00003 0.00014 2.86277 R8 2.05315 0.00002 0.00007 -0.00004 0.00003 2.05318 R9 2.05569 -0.00008 -0.00037 0.00005 -0.00032 2.05537 R10 2.90813 0.00013 0.00060 0.00006 0.00066 2.90879 R11 2.05569 -0.00008 -0.00037 0.00006 -0.00031 2.05537 R12 2.05314 0.00001 0.00007 -0.00004 0.00003 2.05318 R13 2.86264 -0.00001 0.00015 -0.00003 0.00014 2.86277 R14 2.03537 0.00004 0.00003 0.00006 0.00010 2.03547 R15 2.48684 -0.00015 -0.00024 -0.00005 -0.00028 2.48656 R16 2.02549 0.00008 0.00012 0.00006 0.00017 2.02566 R17 2.02859 0.00004 0.00013 -0.00001 0.00012 2.02871 A1 2.02991 -0.00013 -0.00052 -0.00028 -0.00081 2.02911 A2 2.11486 -0.00002 -0.00003 -0.00002 -0.00006 2.11481 A3 2.13829 0.00014 0.00055 0.00029 0.00085 2.13914 A4 2.07516 -0.00006 -0.00004 -0.00027 -0.00032 2.07484 A5 2.21801 0.00012 0.00010 0.00042 0.00056 2.21857 A6 1.98983 -0.00006 -0.00005 -0.00015 -0.00022 1.98960 A7 1.90567 0.00001 -0.00048 0.00008 -0.00040 1.90527 A8 1.87268 0.00006 0.00054 0.00014 0.00065 1.87333 A9 2.03229 -0.00011 -0.00067 0.00013 -0.00051 2.03179 A10 1.84976 0.00001 0.00070 0.00000 0.00070 1.85046 A11 1.90992 0.00000 -0.00042 -0.00006 -0.00051 1.90941 A12 1.88459 0.00003 0.00052 -0.00030 0.00022 1.88481 A13 1.88458 0.00003 0.00053 -0.00031 0.00022 1.88480 A14 1.90994 0.00000 -0.00043 -0.00006 -0.00051 1.90943 A15 2.03229 -0.00011 -0.00067 0.00011 -0.00052 2.03176 A16 1.84977 0.00001 0.00070 -0.00001 0.00069 1.85046 A17 1.87265 0.00007 0.00054 0.00018 0.00070 1.87335 A18 1.90568 0.00001 -0.00049 0.00007 -0.00042 1.90526 A19 1.98983 -0.00006 -0.00005 -0.00015 -0.00022 1.98961 A20 2.21801 0.00012 0.00009 0.00041 0.00054 2.21855 A21 2.07516 -0.00006 -0.00004 -0.00027 -0.00032 2.07484 A22 2.13833 0.00014 0.00053 0.00026 0.00080 2.13913 A23 2.11483 -0.00001 -0.00001 0.00000 -0.00002 2.11481 A24 2.02991 -0.00013 -0.00052 -0.00027 -0.00079 2.02912 D1 -0.00183 0.00002 0.00037 0.00000 0.00038 -0.00145 D2 3.11761 0.00003 0.00117 -0.00001 0.00115 3.11876 D3 3.12274 -0.00001 0.00031 -0.00079 -0.00047 3.12227 D4 -0.04101 0.00000 0.00111 -0.00080 0.00031 -0.04070 D5 2.14786 -0.00005 -0.00461 0.00188 -0.00271 2.14515 D6 -2.13799 0.00001 -0.00376 0.00199 -0.00175 -2.13974 D7 -0.02510 0.00002 -0.00310 0.00179 -0.00130 -0.02641 D8 -1.01497 -0.00003 -0.00385 0.00186 -0.00197 -1.01694 D9 0.98237 0.00002 -0.00299 0.00198 -0.00101 0.98136 D10 3.09525 0.00003 -0.00234 0.00177 -0.00056 3.09469 D11 -2.85137 -0.00004 0.00034 -0.00253 -0.00217 -2.85354 D12 -0.84552 -0.00001 0.00122 -0.00274 -0.00150 -0.84702 D13 1.32531 -0.00008 -0.00033 -0.00260 -0.00290 1.32241 D14 1.26102 0.00002 0.00188 -0.00269 -0.00081 1.26021 D15 -3.01631 0.00005 0.00276 -0.00290 -0.00014 -3.01645 D16 -0.84548 -0.00002 0.00121 -0.00277 -0.00154 -0.84702 D17 -0.74483 -0.00001 0.00100 -0.00250 -0.00149 -0.74632 D18 1.26103 0.00002 0.00188 -0.00270 -0.00082 1.26021 D19 -2.85132 -0.00005 0.00033 -0.00257 -0.00222 -2.85355 D20 3.09520 0.00003 -0.00231 0.00135 -0.00095 3.09425 D21 -0.02544 0.00002 -0.00307 0.00197 -0.00108 -0.02653 D22 0.98235 0.00002 -0.00297 0.00154 -0.00143 0.98092 D23 -2.13829 0.00001 -0.00373 0.00215 -0.00157 -2.13985 D24 -1.01498 -0.00004 -0.00383 0.00142 -0.00239 -1.01737 D25 2.14756 -0.00004 -0.00459 0.00204 -0.00253 2.14503 D26 -0.04100 0.00001 0.00111 -0.00091 0.00020 -0.04079 D27 3.11782 0.00003 0.00117 -0.00051 0.00066 3.11848 D28 3.12246 0.00000 0.00032 -0.00027 0.00006 3.12252 D29 -0.00192 0.00002 0.00038 0.00014 0.00052 -0.00139 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009629 0.001800 NO RMS Displacement 0.002910 0.001200 NO Predicted change in Energy=-7.724050D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670157 -0.359135 -1.593635 2 1 0 2.064558 -1.284210 -1.969386 3 1 0 1.108244 -0.418333 -0.682706 4 6 0 1.889783 0.778311 -2.217652 5 1 0 2.477936 0.771515 -3.119994 6 6 0 1.378942 2.149538 -1.825545 7 1 0 2.223203 2.821007 -1.695832 8 1 0 0.813201 2.538069 -2.669331 9 6 0 0.478153 2.213986 -0.579043 10 1 0 -0.040554 3.169942 -0.588463 11 1 0 -0.293976 1.453086 -0.651976 12 6 0 1.172886 2.090598 0.761513 13 1 0 0.513001 2.186870 1.607371 14 6 0 2.458080 1.906827 0.975793 15 1 0 3.164503 1.786574 0.178580 16 1 0 2.853148 1.853495 1.972580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073548 0.000000 3 H 1.071934 1.822040 0.000000 4 C 1.315833 2.084748 2.097336 0.000000 5 H 2.064134 2.391816 3.038449 1.077123 0.000000 6 C 2.536144 3.504480 2.823706 1.514915 2.186855 7 H 3.229490 4.117379 3.572518 2.134496 2.508694 8 H 3.207068 4.082356 3.574079 2.111821 2.468836 9 C 3.011847 4.084987 2.708665 2.595939 3.540663 10 H 4.048615 5.116436 3.768863 3.478556 4.301616 11 H 2.833493 3.845912 2.338668 2.770462 3.773479 12 C 3.434413 4.431954 2.895631 3.333385 4.302236 13 H 4.250599 5.220049 3.519353 4.302367 5.311514 14 C 3.515304 4.360235 3.158962 3.434326 4.250270 15 H 3.158778 3.905554 3.135542 2.895415 3.518851 16 H 4.360400 5.099624 3.905949 4.431944 5.219749 6 7 8 9 10 6 C 0.000000 7 H 1.086496 0.000000 8 H 1.087656 1.736624 0.000000 9 C 1.539267 2.158911 2.141633 0.000000 10 H 2.141627 2.544134 2.336273 1.087656 0.000000 11 H 2.158926 3.049104 2.544160 1.086495 1.736621 12 C 2.595920 2.770417 3.478548 1.514915 2.111837 13 H 3.540643 3.773337 4.301586 2.186859 2.468712 14 C 3.011799 2.833456 4.048582 2.536133 3.207105 15 H 2.708594 2.338700 3.768815 2.823677 3.574136 16 H 4.084932 3.845797 5.116382 3.504473 4.082338 11 12 13 14 15 11 H 0.000000 12 C 2.134492 0.000000 13 H 2.508845 1.077122 0.000000 14 C 3.229446 1.315831 2.064133 0.000000 15 H 3.572410 2.097327 3.038444 1.071934 0.000000 16 H 4.117404 2.084750 2.391820 1.073549 1.822047 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 -1.661586 -0.995511 0.573341 2 1 0 -2.473152 -1.696681 0.620543 3 1 0 -0.881193 -1.123936 1.296899 4 6 0 -1.631582 -0.049017 -0.340258 5 1 0 -2.439334 0.014780 -1.049948 6 6 0 -0.573957 1.021801 -0.512723 7 1 0 -0.161770 0.957695 -1.515951 8 1 0 -1.075729 1.985088 -0.455289 9 6 0 0.574028 1.021807 0.512690 10 1 0 1.075822 1.985080 0.455207 11 1 0 0.161862 0.957754 1.515929 12 6 0 1.631603 -0.049065 0.340244 13 1 0 2.439590 0.014973 1.049644 14 6 0 1.661467 -0.995660 -0.573253 15 1 0 0.880942 -1.124174 -1.296652 16 1 0 2.473125 -1.696713 -0.620629 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2948964 2.5951488 2.1654474 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7552160151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687716087 A.U. after 8 cycles Convg = 0.6784D-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 0.000015654 0.000047923 -0.000005551 2 1 -0.000005678 -0.000013141 0.000000887 3 1 -0.000001417 -0.000006403 0.000011424 4 6 -0.000036403 0.000029621 0.000035409 5 1 0.000006311 0.000007286 -0.000015898 6 6 0.000036361 -0.000046575 -0.000020241 7 1 0.000005318 0.000012633 -0.000002153 8 1 0.000002900 -0.000011177 -0.000003494 9 6 0.000011643 -0.000028233 0.000057789 10 1 0.000008195 -0.000000669 0.000013916 11 1 -0.000014718 -0.000003552 -0.000007067 12 6 0.000009837 0.000037218 -0.000057730 13 1 -0.000018325 -0.000008132 0.000008376 14 6 -0.000042757 -0.000001413 -0.000016940 15 1 0.000011567 -0.000011754 -0.000002358 16 1 0.000011512 -0.000003634 0.000003633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057789 RMS 0.000022195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000060344 RMS 0.000012907 Search for a local minimum. Step number 16 out of a maximum of 80 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 11 12 13 14 15 16 DE= -1.55D-06 DEPred=-7.72D-07 R= 2.00D+00 SS= 1.41D+00 RLast= 2.24D-02 DXNew= 4.3088D+00 6.7192D-02 Trust test= 2.00D+00 RLast= 2.24D-02 DXMaxT set to 2.56D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00112 0.00350 0.00627 0.01273 0.01763 Eigenvalues --- 0.02441 0.02684 0.03329 0.03524 0.04782 Eigenvalues --- 0.05011 0.05335 0.05568 0.09490 0.09851 Eigenvalues --- 0.10160 0.11806 0.13369 0.15404 0.15496 Eigenvalues --- 0.15998 0.16000 0.16391 0.17213 0.18474 Eigenvalues --- 0.22000 0.23222 0.27646 0.28514 0.29792 Eigenvalues --- 0.36975 0.37117 0.37185 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37285 0.37823 0.41241 Eigenvalues --- 0.53909 0.81430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.67406332D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93037 0.09388 -0.05315 -0.02214 0.05104 Iteration 1 RMS(Cart)= 0.00089526 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000502 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02871 0.00001 0.00002 0.00001 0.00003 2.02874 R2 2.02566 0.00001 0.00001 0.00002 0.00003 2.02569 R3 2.48656 -0.00001 -0.00004 0.00000 -0.00003 2.48653 R4 5.96923 -0.00001 -0.00368 -0.00128 -0.00496 5.96426 R5 5.96957 -0.00001 -0.00368 -0.00130 -0.00499 5.96459 R6 2.03547 0.00002 0.00001 0.00004 0.00005 2.03551 R7 2.86277 -0.00006 0.00000 -0.00019 -0.00019 2.86258 R8 2.05318 0.00001 0.00003 0.00001 0.00004 2.05322 R9 2.05537 0.00000 -0.00007 0.00004 -0.00003 2.05534 R10 2.90879 0.00002 0.00012 0.00001 0.00013 2.90893 R11 2.05537 0.00000 -0.00007 0.00003 -0.00003 2.05534 R12 2.05318 0.00001 0.00003 0.00001 0.00004 2.05322 R13 2.86277 -0.00006 0.00000 -0.00019 -0.00019 2.86259 R14 2.03547 0.00002 0.00001 0.00004 0.00005 2.03551 R15 2.48656 -0.00001 -0.00004 0.00001 -0.00003 2.48653 R16 2.02566 0.00001 0.00001 0.00002 0.00003 2.02569 R17 2.02871 0.00001 0.00002 0.00000 0.00003 2.02874 A1 2.02911 -0.00002 -0.00006 -0.00004 -0.00010 2.02901 A2 2.11481 0.00000 0.00001 0.00003 0.00004 2.11485 A3 2.13914 0.00001 0.00004 0.00001 0.00006 2.13920 A4 2.07484 0.00001 0.00001 0.00004 0.00004 2.07488 A5 2.21857 0.00000 0.00003 -0.00004 0.00000 2.21856 A6 1.98960 -0.00001 -0.00003 0.00000 -0.00004 1.98957 A7 1.90527 0.00001 -0.00005 0.00012 0.00007 1.90534 A8 1.87333 -0.00001 0.00004 -0.00012 -0.00009 1.87323 A9 2.03179 -0.00001 -0.00002 -0.00003 -0.00004 2.03175 A10 1.85046 0.00000 0.00008 -0.00002 0.00005 1.85051 A11 1.90941 0.00000 -0.00005 0.00006 0.00000 1.90941 A12 1.88481 0.00001 0.00002 -0.00001 0.00001 1.88483 A13 1.88480 0.00001 0.00002 0.00000 0.00002 1.88483 A14 1.90943 0.00000 -0.00006 0.00005 -0.00001 1.90942 A15 2.03176 0.00000 -0.00001 -0.00002 -0.00002 2.03174 A16 1.85046 0.00000 0.00008 -0.00002 0.00005 1.85051 A17 1.87335 -0.00001 0.00004 -0.00016 -0.00013 1.87321 A18 1.90526 0.00001 -0.00005 0.00015 0.00010 1.90536 A19 1.98961 -0.00001 -0.00003 0.00000 -0.00004 1.98957 A20 2.21855 0.00001 0.00003 -0.00003 0.00001 2.21856 A21 2.07484 0.00000 0.00001 0.00004 0.00004 2.07488 A22 2.13913 0.00001 0.00004 0.00001 0.00006 2.13919 A23 2.11481 0.00000 0.00002 0.00003 0.00004 2.11485 A24 2.02912 -0.00002 -0.00006 -0.00005 -0.00010 2.02901 D1 -0.00145 0.00000 -0.00009 -0.00001 -0.00009 -0.00154 D2 3.11876 -0.00001 0.00015 -0.00036 -0.00021 3.11855 D3 3.12227 0.00001 0.00006 0.00009 0.00016 3.12244 D4 -0.04070 0.00000 0.00031 -0.00026 0.00005 -0.04065 D5 2.14515 0.00000 -0.00147 0.00033 -0.00113 2.14402 D6 -2.13974 0.00000 -0.00138 0.00030 -0.00108 -2.14082 D7 -0.02641 0.00000 -0.00133 0.00017 -0.00116 -0.02756 D8 -1.01694 0.00000 -0.00123 -0.00001 -0.00124 -1.01817 D9 0.98136 0.00000 -0.00115 -0.00004 -0.00119 0.98017 D10 3.09469 0.00000 -0.00110 -0.00017 -0.00127 3.09343 D11 -2.85354 0.00000 0.00050 -0.00051 0.00000 -2.85355 D12 -0.84702 0.00000 0.00057 -0.00051 0.00006 -0.84695 D13 1.32241 0.00001 0.00044 -0.00029 0.00017 1.32258 D14 1.26021 -0.00001 0.00063 -0.00070 -0.00007 1.26014 D15 -3.01645 0.00000 0.00070 -0.00070 0.00000 -3.01645 D16 -0.84702 0.00001 0.00057 -0.00048 0.00010 -0.84692 D17 -0.74632 -0.00001 0.00056 -0.00070 -0.00014 -0.74646 D18 1.26021 -0.00001 0.00063 -0.00071 -0.00008 1.26013 D19 -2.85355 0.00000 0.00050 -0.00048 0.00003 -2.85352 D20 3.09425 0.00000 -0.00106 0.00029 -0.00076 3.09349 D21 -0.02653 0.00000 -0.00135 0.00005 -0.00129 -0.02782 D22 0.98092 0.00000 -0.00111 0.00043 -0.00067 0.98025 D23 -2.13985 0.00000 -0.00140 0.00019 -0.00120 -2.14106 D24 -1.01737 0.00001 -0.00119 0.00047 -0.00072 -1.01809 D25 2.14503 0.00000 -0.00148 0.00023 -0.00125 2.14379 D26 -0.04079 0.00000 0.00032 -0.00015 0.00018 -0.04062 D27 3.11848 0.00000 0.00020 0.00016 0.00036 3.11884 D28 3.12252 -0.00001 0.00002 -0.00040 -0.00038 3.12214 D29 -0.00139 0.00000 -0.00010 -0.00009 -0.00019 -0.00159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003674 0.001800 NO RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-8.244028D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670994 -0.358690 -1.593059 2 1 0 2.065095 -1.283867 -1.968923 3 1 0 1.109980 -0.417757 -0.681550 4 6 0 1.889680 0.778558 -2.217728 5 1 0 2.476845 0.771600 -3.120742 6 6 0 1.378897 2.149704 -1.825658 7 1 0 2.223137 2.821227 -1.695918 8 1 0 0.813158 2.538130 -2.669474 9 6 0 0.478024 2.214110 -0.579128 10 1 0 -0.040677 3.170049 -0.588506 11 1 0 -0.294077 1.453154 -0.652102 12 6 0 1.172719 2.090897 0.761351 13 1 0 0.512884 2.187879 1.607198 14 6 0 2.457732 1.905966 0.975633 15 1 0 3.164040 1.784629 0.178463 16 1 0 2.852836 1.852550 1.972417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073564 0.000000 3 H 1.071949 1.822010 0.000000 4 C 1.315815 2.084771 2.097366 0.000000 5 H 2.064163 2.391897 3.038511 1.077147 0.000000 6 C 2.536033 3.504397 2.823677 1.514813 2.186756 7 H 3.229135 4.117196 3.571984 2.134473 2.509076 8 H 3.207199 4.082375 3.574523 2.111651 2.468224 9 C 3.011734 4.084871 2.708613 2.595881 3.540611 10 H 4.048574 5.116365 3.768955 3.478487 4.301476 11 H 2.833670 3.845905 2.339348 2.770390 3.773157 12 C 3.433948 4.431676 2.894692 3.333343 4.302550 13 H 4.250633 5.220250 3.519123 4.302536 5.311912 14 C 3.513659 4.358854 3.156323 3.433844 4.250581 15 H 3.156152 3.903155 3.131979 2.894461 3.518980 16 H 4.358779 5.098216 3.903253 4.431529 5.220162 6 7 8 9 10 6 C 0.000000 7 H 1.086516 0.000000 8 H 1.087640 1.736663 0.000000 9 C 1.539337 2.158988 2.141694 0.000000 10 H 2.141691 2.544188 2.336404 1.087639 0.000000 11 H 2.158995 3.049187 2.544196 1.086517 1.736660 12 C 2.595878 2.770366 3.478486 1.514816 2.111638 13 H 3.540612 3.773151 4.301484 2.186761 2.468239 14 C 3.011731 2.833711 4.048588 2.536036 3.207255 15 H 2.708601 2.339474 3.768974 2.823665 3.574611 16 H 4.084871 3.845977 5.116392 3.504403 4.082468 11 12 13 14 15 11 H 0.000000 12 C 2.134492 0.000000 13 H 2.509072 1.077147 0.000000 14 C 3.229088 1.315816 2.064166 0.000000 15 H 3.571875 2.097359 3.038506 1.071949 0.000000 16 H 4.117120 2.084774 2.391904 1.073564 1.822013 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 -1.660734 -0.995960 0.573151 2 1 0 -2.472419 -1.696980 0.620892 3 1 0 -0.879572 -1.125068 1.295780 4 6 0 -1.631655 -0.048774 -0.339735 5 1 0 -2.440260 0.015775 -1.048422 6 6 0 -0.574161 1.021972 -0.512562 7 1 0 -0.162263 0.957914 -1.515933 8 1 0 -1.075989 1.985198 -0.454901 9 6 0 0.574181 1.021966 0.512558 10 1 0 1.075985 1.985205 0.454931 11 1 0 0.162291 0.957864 1.515932 12 6 0 1.631717 -0.048730 0.339661 13 1 0 2.440295 0.015769 1.048384 14 6 0 1.660691 -0.996022 -0.573121 15 1 0 0.879412 -1.125234 -1.295604 16 1 0 2.472283 -1.697154 -0.620770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944970 2.5962893 2.1656420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 223.7651745465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687201. SCF Done: E(RHF) = -231.687716161 A.U. after 8 cycles Convg = 0.5864D-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 -0.000007298 -0.000009361 -0.000003892 2 1 0.000002369 0.000000986 0.000002140 3 1 0.000007421 0.000006121 0.000002241 4 6 -0.000011366 0.000006681 -0.000003960 5 1 0.000005412 -0.000000722 0.000003428 6 6 0.000006467 -0.000012711 0.000018104 7 1 -0.000004859 0.000007009 -0.000001294 8 1 -0.000004950 0.000004794 -0.000003267 9 6 0.000019192 -0.000002937 0.000001690 10 1 -0.000005615 0.000006816 -0.000006815 11 1 -0.000002179 0.000004264 -0.000002589 12 6 -0.000006684 -0.000018677 -0.000007930 13 1 0.000001917 0.000005816 0.000001086 14 6 0.000003605 -0.000004773 0.000002774 15 1 -0.000004107 0.000001530 -0.000000930 16 1 0.000000674 0.000005164 -0.000000785 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019192 RMS 0.000006892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014197 RMS 0.000003555 Search for a local minimum. Step number 17 out of a maximum of 80 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 11 12 13 14 15 16 17 DE= -7.42D-08 DEPred=-8.24D-08 R= 9.00D-01 Trust test= 9.00D-01 RLast= 8.04D-03 DXMaxT set to 2.56D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00102 0.00322 0.00634 0.01414 0.01817 Eigenvalues --- 0.02465 0.02790 0.03336 0.03472 0.04813 Eigenvalues --- 0.05073 0.05331 0.05599 0.09577 0.09851 Eigenvalues --- 0.10291 0.11827 0.13389 0.15474 0.15708 Eigenvalues --- 0.15998 0.16001 0.16465 0.17595 0.18486 Eigenvalues --- 0.22000 0.23076 0.28318 0.28577 0.30033 Eigenvalues --- 0.37021 0.37116 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37259 0.37392 0.38088 0.41214 Eigenvalues --- 0.53914 0.81571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.85337899D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89965 0.13739 -0.04258 0.00144 0.00410 Iteration 1 RMS(Cart)= 0.00023284 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R2 2.02569 0.00000 0.00000 0.00000 0.00000 2.02569 R3 2.48653 0.00000 -0.00001 0.00001 0.00000 2.48653 R4 5.96426 0.00000 -0.00048 -0.00079 -0.00127 5.96300 R5 5.96459 0.00000 -0.00048 -0.00081 -0.00129 5.96329 R6 2.03551 0.00000 0.00000 0.00000 0.00000 2.03552 R7 2.86258 0.00000 0.00001 -0.00004 -0.00003 2.86255 R8 2.05322 0.00000 0.00000 0.00001 0.00001 2.05322 R9 2.05534 0.00001 0.00000 0.00002 0.00001 2.05536 R10 2.90893 -0.00001 0.00002 -0.00004 -0.00002 2.90890 R11 2.05534 0.00001 0.00000 0.00002 0.00002 2.05536 R12 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R13 2.86259 0.00000 0.00001 -0.00005 -0.00003 2.86255 R14 2.03551 0.00000 0.00000 0.00001 0.00001 2.03552 R15 2.48653 0.00000 -0.00001 0.00000 0.00000 2.48653 R16 2.02569 0.00000 0.00000 0.00000 0.00000 2.02569 R17 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 A1 2.02901 0.00000 -0.00001 0.00001 0.00000 2.02901 A2 2.11485 0.00000 0.00000 0.00002 0.00002 2.11487 A3 2.13920 0.00000 0.00001 -0.00003 -0.00003 2.13918 A4 2.07488 0.00000 -0.00002 0.00001 0.00000 2.07488 A5 2.21856 0.00000 0.00003 -0.00003 0.00000 2.21856 A6 1.98957 0.00000 -0.00001 0.00002 0.00001 1.98958 A7 1.90534 0.00000 -0.00002 0.00009 0.00007 1.90541 A8 1.87323 0.00000 0.00002 -0.00003 -0.00001 1.87322 A9 2.03175 0.00000 0.00004 -0.00002 0.00002 2.03177 A10 1.85051 0.00000 0.00001 -0.00003 -0.00002 1.85049 A11 1.90941 0.00000 -0.00003 0.00001 -0.00002 1.90939 A12 1.88483 0.00000 -0.00002 -0.00003 -0.00004 1.88479 A13 1.88483 -0.00001 -0.00002 -0.00003 -0.00005 1.88478 A14 1.90942 0.00000 -0.00002 0.00001 -0.00001 1.90941 A15 2.03174 0.00000 0.00004 -0.00002 0.00001 2.03175 A16 1.85051 0.00000 0.00001 -0.00003 -0.00002 1.85049 A17 1.87321 0.00000 0.00002 0.00000 0.00002 1.87324 A18 1.90536 0.00000 -0.00002 0.00006 0.00004 1.90540 A19 1.98957 0.00000 -0.00001 0.00002 0.00001 1.98958 A20 2.21856 0.00000 0.00003 -0.00004 -0.00002 2.21855 A21 2.07488 0.00000 -0.00002 0.00002 0.00000 2.07488 A22 2.13919 0.00000 0.00001 -0.00003 -0.00003 2.13916 A23 2.11485 0.00000 0.00000 0.00002 0.00002 2.11488 A24 2.02901 0.00000 -0.00001 0.00001 0.00001 2.02902 D1 -0.00154 0.00000 0.00002 -0.00007 -0.00006 -0.00160 D2 3.11855 0.00000 0.00007 0.00014 0.00021 3.11876 D3 3.12244 -0.00001 -0.00006 -0.00022 -0.00028 3.12215 D4 -0.04065 0.00000 -0.00001 -0.00001 -0.00002 -0.04067 D5 2.14402 0.00000 -0.00017 -0.00005 -0.00022 2.14380 D6 -2.14082 0.00000 -0.00017 -0.00005 -0.00022 -2.14104 D7 -0.02756 0.00000 -0.00015 -0.00012 -0.00027 -0.02783 D8 -1.01817 0.00000 -0.00012 0.00016 0.00003 -1.01814 D9 0.98017 0.00000 -0.00012 0.00015 0.00004 0.98021 D10 3.09343 0.00000 -0.00010 0.00009 -0.00001 3.09341 D11 -2.85355 0.00000 0.00002 -0.00008 -0.00006 -2.85361 D12 -0.84695 0.00000 0.00000 -0.00012 -0.00011 -0.84707 D13 1.32258 0.00000 -0.00002 -0.00004 -0.00006 1.32252 D14 1.26014 0.00000 0.00004 -0.00019 -0.00015 1.25999 D15 -3.01645 -0.00001 0.00002 -0.00023 -0.00021 -3.01666 D16 -0.84692 0.00000 0.00000 -0.00015 -0.00015 -0.84708 D17 -0.74646 0.00000 0.00005 -0.00014 -0.00009 -0.74655 D18 1.26013 0.00000 0.00004 -0.00018 -0.00015 1.25999 D19 -2.85352 0.00000 0.00001 -0.00011 -0.00009 -2.85361 D20 3.09349 0.00000 -0.00017 -0.00024 -0.00041 3.09307 D21 -0.02782 0.00000 -0.00013 -0.00001 -0.00013 -0.02796 D22 0.98025 0.00000 -0.00019 -0.00019 -0.00038 0.97987 D23 -2.14106 0.00000 -0.00015 0.00005 -0.00010 -2.14116 D24 -1.01809 0.00000 -0.00019 -0.00019 -0.00039 -1.01848 D25 2.14379 0.00000 -0.00015 0.00004 -0.00011 2.14368 D26 -0.04062 0.00000 -0.00003 -0.00009 -0.00011 -0.04073 D27 3.11884 -0.00001 -0.00001 -0.00027 -0.00028 3.11855 D28 3.12214 0.00000 0.00002 0.00016 0.00018 3.12232 D29 -0.00159 0.00000 0.00003 -0.00002 0.00001 -0.00158 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001058 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-9.950832D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0719 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(1,15) 3.1562 -DE/DX = 0.0 ! ! R5 R(3,14) 3.1563 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0771 -DE/DX = 0.0 ! ! R7 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0876 -DE/DX = 0.0 ! ! R10 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0876 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0865 -DE/DX = 0.0 ! ! R13 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0771 -DE/DX = 0.0 ! ! R15 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0719 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2535 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.172 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.5673 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8819 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1143 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.9937 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.1678 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.3284 -DE/DX = 0.0 ! ! A9 A(4,6,9) 116.4106 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0266 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.4012 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.9927 -DE/DX = 0.0 ! ! A13 A(6,9,10) 107.9925 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4016 -DE/DX = 0.0 ! ! A15 A(6,9,12) 116.4102 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.0264 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.3273 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.1691 -DE/DX = 0.0 ! ! A19 A(9,12,13) 113.9939 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1142 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8821 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.5665 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1722 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2539 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0885 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.6799 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.9024 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.3292 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.8433 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.6599 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -1.5793 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -58.3371 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.1597 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 177.2403 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -163.4963 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -48.5269 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 75.7782 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 72.2005 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -172.8301 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -48.525 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -42.769 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 72.2004 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -163.4945 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 177.2437 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -1.5941 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.1643 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.6735 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -58.3323 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.83 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -2.3272 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.6963 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 178.8855 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.670994 -0.358690 -1.593059 2 1 0 2.065095 -1.283867 -1.968923 3 1 0 1.109980 -0.417757 -0.681550 4 6 0 1.889680 0.778558 -2.217728 5 1 0 2.476845 0.771600 -3.120742 6 6 0 1.378897 2.149704 -1.825658 7 1 0 2.223137 2.821227 -1.695918 8 1 0 0.813158 2.538130 -2.669474 9 6 0 0.478024 2.214110 -0.579128 10 1 0 -0.040677 3.170049 -0.588506 11 1 0 -0.294077 1.453154 -0.652102 12 6 0 1.172719 2.090897 0.761351 13 1 0 0.512884 2.187879 1.607198 14 6 0 2.457732 1.905966 0.975633 15 1 0 3.164040 1.784629 0.178463 16 1 0 2.852836 1.852550 1.972417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073564 0.000000 3 H 1.071949 1.822010 0.000000 4 C 1.315815 2.084771 2.097366 0.000000 5 H 2.064163 2.391897 3.038511 1.077147 0.000000 6 C 2.536033 3.504397 2.823677 1.514813 2.186756 7 H 3.229135 4.117196 3.571984 2.134473 2.509076 8 H 3.207199 4.082375 3.574523 2.111651 2.468224 9 C 3.011734 4.084871 2.708613 2.595881 3.540611 10 H 4.048574 5.116365 3.768955 3.478487 4.301476 11 H 2.833670 3.845905 2.339348 2.770390 3.773157 12 C 3.433948 4.431676 2.894692 3.333343 4.302550 13 H 4.250633 5.220250 3.519123 4.302536 5.311912 14 C 3.513659 4.358854 3.156323 3.433844 4.250581 15 H 3.156152 3.903155 3.131979 2.894461 3.518980 16 H 4.358779 5.098216 3.903253 4.431529 5.220162 6 7 8 9 10 6 C 0.000000 7 H 1.086516 0.000000 8 H 1.087640 1.736663 0.000000 9 C 1.539337 2.158988 2.141694 0.000000 10 H 2.141691 2.544188 2.336404 1.087639 0.000000 11 H 2.158995 3.049187 2.544196 1.086517 1.736660 12 C 2.595878 2.770366 3.478486 1.514816 2.111638 13 H 3.540612 3.773151 4.301484 2.186761 2.468239 14 C 3.011731 2.833711 4.048588 2.536036 3.207255 15 H 2.708601 2.339474 3.768974 2.823665 3.574611 16 H 4.084871 3.845977 5.116392 3.504403 4.082468 11 12 13 14 15 11 H 0.000000 12 C 2.134492 0.000000 13 H 2.509072 1.077147 0.000000 14 C 3.229088 1.315816 2.064166 0.000000 15 H 3.571875 2.097359 3.038506 1.071949 0.000000 16 H 4.117120 2.084774 2.391904 1.073564 1.822013 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 -1.660734 -0.995960 0.573151 2 1 0 -2.472419 -1.696980 0.620892 3 1 0 -0.879572 -1.125068 1.295780 4 6 0 -1.631655 -0.048774 -0.339735 5 1 0 -2.440260 0.015775 -1.048422 6 6 0 -0.574161 1.021972 -0.512562 7 1 0 -0.162263 0.957914 -1.515933 8 1 0 -1.075989 1.985198 -0.454901 9 6 0 0.574181 1.021966 0.512558 10 1 0 1.075985 1.985205 0.454931 11 1 0 0.162291 0.957864 1.515932 12 6 0 1.631717 -0.048730 0.339661 13 1 0 2.440295 0.015769 1.048384 14 6 0 1.660691 -0.996022 -0.573121 15 1 0 0.879412 -1.125234 -1.295604 16 1 0 2.472283 -1.697154 -0.620770 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944970 2.5962893 2.1656420 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97394 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58971 -0.54561 -0.53765 -0.49747 -0.47442 Alpha occ. eigenvalues -- -0.45866 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19971 0.26775 0.29715 0.31369 Alpha virt. eigenvalues -- 0.32281 0.34368 0.36164 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51503 0.52367 Alpha virt. eigenvalues -- 0.58873 0.64709 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94940 0.99227 1.03980 1.05956 1.07815 Alpha virt. eigenvalues -- 1.09171 1.09407 1.11295 1.11755 1.15048 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33740 1.36436 Alpha virt. eigenvalues -- 1.37469 1.38144 1.40894 1.42917 1.43967 Alpha virt. eigenvalues -- 1.44886 1.48460 1.51478 1.63180 1.65933 Alpha virt. eigenvalues -- 1.70904 1.78135 1.99485 2.04425 2.26754 Alpha virt. eigenvalues -- 2.65522 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202842 0.397006 0.396640 0.548285 -0.044978 -0.069809 2 H 0.397006 0.468728 -0.021470 -0.052363 -0.002728 0.002538 3 H 0.396640 -0.021470 0.455064 -0.049621 0.002265 -0.002900 4 C 0.548285 -0.052363 -0.049621 5.255880 0.403813 0.268252 5 H -0.044978 -0.002728 0.002265 0.403813 0.465896 -0.042426 6 C -0.069809 0.002538 -0.002900 0.268252 -0.042426 5.429615 7 H 0.000875 -0.000053 0.000042 -0.048618 -0.000361 0.382911 8 H 0.001055 -0.000058 0.000025 -0.050668 -0.000821 0.390266 9 C -0.003164 0.000014 -0.001316 -0.072125 0.002273 0.257391 10 H -0.000034 0.000000 0.000093 0.003272 -0.000028 -0.041956 11 H 0.002150 -0.000044 0.000037 -0.002279 0.000023 -0.042169 12 C -0.001530 0.000007 0.001305 0.003949 -0.000068 -0.072126 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002273 14 C -0.002595 0.000034 0.001269 -0.001532 0.000024 -0.003163 15 H 0.001270 0.000010 0.000022 0.001306 0.000027 -0.001317 16 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 7 8 9 10 11 12 1 C 0.000875 0.001055 -0.003164 -0.000034 0.002150 -0.001530 2 H -0.000053 -0.000058 0.000014 0.000000 -0.000044 0.000007 3 H 0.000042 0.000025 -0.001316 0.000093 0.000037 0.001305 4 C -0.048618 -0.050668 -0.072125 0.003272 -0.002279 0.003949 5 H -0.000361 -0.000821 0.002273 -0.000028 0.000023 -0.000068 6 C 0.382911 0.390266 0.257391 -0.041956 -0.042169 -0.072126 7 H 0.509665 -0.028474 -0.042171 -0.001062 0.003378 -0.002279 8 H -0.028474 0.506682 -0.041955 -0.003292 -0.001061 0.003272 9 C -0.042171 -0.041955 5.429611 0.390264 0.382911 0.268257 10 H -0.001062 -0.003292 0.390264 0.506690 -0.028475 -0.050671 11 H 0.003378 -0.001061 0.382911 -0.028475 0.509664 -0.048615 12 C -0.002279 0.003272 0.268257 -0.050671 -0.048615 5.255873 13 H 0.000023 -0.000028 -0.042426 -0.000822 -0.000360 0.403813 14 C 0.002150 -0.000034 -0.069809 0.001057 0.000874 0.548286 15 H 0.000037 0.000093 -0.002900 0.000025 0.000042 -0.049622 16 H -0.000044 0.000000 0.002537 -0.000058 -0.000053 -0.052362 13 14 15 16 1 C 0.000024 -0.002595 0.001270 0.000034 2 H 0.000000 0.000034 0.000010 0.000000 3 H 0.000027 0.001269 0.000022 0.000010 4 C -0.000068 -0.001532 0.001306 0.000007 5 H 0.000000 0.000024 0.000027 0.000000 6 C 0.002273 -0.003163 -0.001317 0.000014 7 H 0.000023 0.002150 0.000037 -0.000044 8 H -0.000028 -0.000034 0.000093 0.000000 9 C -0.042426 -0.069809 -0.002900 0.002537 10 H -0.000822 0.001057 0.000025 -0.000058 11 H -0.000360 0.000874 0.000042 -0.000053 12 C 0.403813 0.548286 -0.049622 -0.052362 13 H 0.465897 -0.044977 0.002265 -0.002728 14 C -0.044977 5.202848 0.396639 0.397006 15 H 0.002265 0.396639 0.455058 -0.021469 16 H -0.002728 0.397006 -0.021469 0.468728 Mulliken atomic charges: 1 1 C -0.428071 2 H 0.208378 3 H 0.218509 4 C -0.207491 5 H 0.217089 6 C -0.457393 7 H 0.223981 8 H 0.224998 9 C -0.457392 10 H 0.224997 11 H 0.223978 12 C -0.207488 13 H 0.217088 14 C -0.428075 15 H 0.218515 16 H 0.208378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001184 4 C 0.009598 6 C -0.008414 9 C -0.008418 12 C 0.009600 14 C -0.001182 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.4555 Z= 0.0002 Tot= 0.4555 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6956 YY= -38.4505 ZZ= -38.4971 XY= -0.0002 XZ= 2.1560 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1479 YY= 0.0972 ZZ= 0.0506 XY= -0.0002 XZ= 2.1560 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0024 YYY= 2.3618 ZZZ= 0.0013 XYY= 0.0007 XXY= -5.0009 XXZ= 0.0013 XZZ= -0.0009 YZZ= -0.5501 YYZ= -0.0001 XYZ= 3.3120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7329 YYYY= -243.2017 ZZZZ= -130.5710 XXXY= 0.0008 XXXZ= 19.6783 YYYX= -0.0030 YYYZ= 0.0006 ZZZX= 5.0554 ZZZY= -0.0011 XXYY= -117.4561 XXZZ= -111.0504 YYZZ= -63.4220 XXYZ= -0.0018 YYXZ= -4.3231 ZZXY= 0.0008 N-N= 2.237651745465D+02 E-N=-9.857881421000D+02 KE= 2.312700490485D+02 1|1|UNPC-CHWS-LAP44|FOpt|RHF|3-21G|C6H10|JA2209|08-Feb-2012|0||# opt h f/3-21g geom=connectivity||Title Card Required||0,1|C,1.6709944808,-0. 3586902537,-1.5930591415|H,2.0650945238,-1.2838669258,-1.9689225871|H, 1.1099798792,-0.4177566136,-0.681549973|C,1.889680175,0.7785581495,-2. 2177282876|H,2.4768454194,0.7716002263,-3.1207423998|C,1.3788965714,2. 1497037673,-1.8256583126|H,2.2231369187,2.8212265297,-1.6959179907|H,0 .813157544,2.5381304779,-2.6694744277|C,0.478023731,2.2141104798,-0.57 91276381|H,-0.0406770264,3.1700493705,-0.588505793|H,-0.2940769948,1.4 531536092,-0.652101901|C,1.1727194803,2.0908966116,0.7613507719|H,0.51 28842178,2.1878788769,1.6071978185|C,2.4577315699,1.9059661503,0.97563 28197|H,3.1640403138,1.7846292781,0.1784631756|H,2.8528358061,1.852550 036,1.9724171265||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6877162|R MSD=5.864e-009|RMSF=6.892e-006|Dipole=-0.1009568,0.1249831,-0.0794269| Quadrupole=0.1749216,-0.8057964,0.6308748,-0.6422188,-1.1425826,-0.567 3312|PG=C01 [X(C6H10)]||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 08 12:44:53 2012.