Entering Link 1 = C:\G09W\l1.exe PID= 4668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\irc_bo at_lastptmin.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; ------------------ irc_last_pt (boat) ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.46169 -0.76043 -0.34428 C -1.36698 -0.36721 0.27267 C -0.73332 0.99146 0.10585 C 0.68306 0.88704 -0.524 C 1.65733 0.1914 0.39492 C 2.24068 -0.96125 0.14135 H -2.86642 -1.74487 -0.20462 H -0.85037 -1.04308 0.93046 H 1.86099 0.70016 1.32237 H 2.06057 -1.49743 -0.77221 H 2.92339 -1.41537 0.8342 H -3.00099 -0.11497 -1.01427 H -0.65073 1.48106 1.07277 H -1.35912 1.6137 -0.52432 H 0.61244 0.35613 -1.46596 H 1.04316 1.89093 -0.73214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3167 estimate D2E/DX2 ! ! R2 R(1,7) 1.0735 estimate D2E/DX2 ! ! R3 R(1,12) 1.0753 estimate D2E/DX2 ! ! R4 R(2,3) 1.5084 estimate D2E/DX2 ! ! R5 R(2,8) 1.0753 estimate D2E/DX2 ! ! R6 R(3,4) 1.5536 estimate D2E/DX2 ! ! R7 R(3,13) 1.087 estimate D2E/DX2 ! ! R8 R(3,14) 1.0844 estimate D2E/DX2 ! ! R9 R(4,5) 1.5092 estimate D2E/DX2 ! ! R10 R(4,15) 1.0836 estimate D2E/DX2 ! ! R11 R(4,16) 1.0866 estimate D2E/DX2 ! ! R12 R(5,6) 1.3165 estimate D2E/DX2 ! ! R13 R(5,9) 1.0773 estimate D2E/DX2 ! ! R14 R(6,10) 1.0745 estimate D2E/DX2 ! ! R15 R(6,11) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,7) 121.76 estimate D2E/DX2 ! ! A2 A(2,1,12) 121.9818 estimate D2E/DX2 ! ! A3 A(7,1,12) 116.2581 estimate D2E/DX2 ! ! A4 A(1,2,3) 124.5022 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.8905 estimate D2E/DX2 ! ! A6 A(3,2,8) 115.5916 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.5471 estimate D2E/DX2 ! ! A8 A(2,3,13) 109.8317 estimate D2E/DX2 ! ! A9 A(2,3,14) 109.7969 estimate D2E/DX2 ! ! A10 A(4,3,13) 108.7622 estimate D2E/DX2 ! ! A11 A(4,3,14) 109.2137 estimate D2E/DX2 ! ! A12 A(13,3,14) 107.5976 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.8808 estimate D2E/DX2 ! ! A14 A(3,4,15) 109.0228 estimate D2E/DX2 ! ! A15 A(3,4,16) 108.5223 estimate D2E/DX2 ! ! A16 A(5,4,15) 110.215 estimate D2E/DX2 ! ! A17 A(5,4,16) 109.1797 estimate D2E/DX2 ! ! A18 A(15,4,16) 107.923 estimate D2E/DX2 ! ! A19 A(4,5,6) 124.9145 estimate D2E/DX2 ! ! A20 A(4,5,9) 115.3773 estimate D2E/DX2 ! ! A21 A(6,5,9) 119.7059 estimate D2E/DX2 ! ! A22 A(5,6,10) 121.7615 estimate D2E/DX2 ! ! A23 A(5,6,11) 121.8617 estimate D2E/DX2 ! ! A24 A(10,6,11) 116.3766 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.0065 estimate D2E/DX2 ! ! D2 D(7,1,2,8) 0.5121 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -1.0762 estimate D2E/DX2 ! ! D4 D(12,1,2,8) -179.5706 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -116.3244 estimate D2E/DX2 ! ! D6 D(1,2,3,13) 123.0108 estimate D2E/DX2 ! ! D7 D(1,2,3,14) 4.8857 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 62.2283 estimate D2E/DX2 ! ! D9 D(8,2,3,13) -58.4365 estimate D2E/DX2 ! ! D10 D(8,2,3,14) -176.5615 estimate D2E/DX2 ! ! D11 D(2,3,4,5) -66.2073 estimate D2E/DX2 ! ! D12 D(2,3,4,15) 55.9566 estimate D2E/DX2 ! ! D13 D(2,3,4,16) 173.2668 estimate D2E/DX2 ! ! D14 D(13,3,4,5) 55.0813 estimate D2E/DX2 ! ! D15 D(13,3,4,15) 177.2453 estimate D2E/DX2 ! ! D16 D(13,3,4,16) -65.4445 estimate D2E/DX2 ! ! D17 D(14,3,4,5) 172.2438 estimate D2E/DX2 ! ! D18 D(14,3,4,15) -65.5922 estimate D2E/DX2 ! ! D19 D(14,3,4,16) 51.718 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 115.4997 estimate D2E/DX2 ! ! D21 D(3,4,5,9) -63.9543 estimate D2E/DX2 ! ! D22 D(15,4,5,6) -5.9794 estimate D2E/DX2 ! ! D23 D(15,4,5,9) 174.5666 estimate D2E/DX2 ! ! D24 D(16,4,5,6) -124.3581 estimate D2E/DX2 ! ! D25 D(16,4,5,9) 56.188 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 0.4923 estimate D2E/DX2 ! ! D27 D(4,5,6,11) -179.6539 estimate D2E/DX2 ! ! D28 D(9,5,6,10) 179.9243 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -0.2218 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461694 -0.760427 -0.344275 2 6 0 -1.366977 -0.367211 0.272668 3 6 0 -0.733321 0.991458 0.105846 4 6 0 0.683055 0.887036 -0.524004 5 6 0 1.657331 0.191396 0.394919 6 6 0 2.240678 -0.961254 0.141351 7 1 0 -2.866422 -1.744869 -0.204616 8 1 0 -0.850370 -1.043075 0.930456 9 1 0 1.860992 0.700161 1.322365 10 1 0 2.060570 -1.497428 -0.772207 11 1 0 2.923392 -1.415369 0.834200 12 1 0 -3.000985 -0.114970 -1.014271 13 1 0 -0.650729 1.481064 1.072767 14 1 0 -1.359123 1.613698 -0.524319 15 1 0 0.612442 0.356129 -1.465961 16 1 0 1.043159 1.890928 -0.732136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316679 0.000000 3 C 2.501796 1.508420 0.000000 4 C 3.554699 2.531887 1.553620 0.000000 5 C 4.291706 3.077893 2.537495 1.509155 0.000000 6 C 4.731645 3.658593 3.557951 2.507003 1.316508 7 H 1.073515 2.091429 3.483388 4.430318 4.957107 8 H 2.073932 1.075342 2.198410 2.862198 2.845924 9 H 4.857635 3.558220 2.880145 2.198076 1.077254 10 H 4.601866 3.757291 3.843352 2.764927 2.092107 11 H 5.551297 4.452103 4.437890 3.487821 2.092265 12 H 1.075334 2.095190 2.760642 3.849224 4.876432 13 H 3.211212 2.137590 1.086955 2.163684 2.729444 14 H 2.623842 2.135240 1.084398 2.167609 3.459326 15 H 3.457628 2.732060 2.164555 1.083573 2.140515 16 H 4.411815 3.452185 2.160357 1.086643 2.129758 6 7 8 9 10 6 C 0.000000 7 H 5.178438 0.000000 8 H 3.191232 2.417720 0.000000 9 H 2.073465 5.536992 3.247145 0.000000 10 H 1.074481 4.965746 3.402803 3.042443 0.000000 11 H 1.073480 5.891490 3.793303 2.417119 1.825305 12 H 5.433847 1.824889 3.044419 5.455559 5.252535 13 H 3.897780 4.116752 2.536018 2.642130 4.430179 14 H 4.475719 3.695150 3.071424 3.822817 4.629779 15 H 2.640095 4.255312 3.136942 3.074410 2.452355 16 H 3.214339 5.364897 3.867562 2.511524 3.538034 11 12 13 14 15 11 H 0.000000 12 H 6.340830 0.000000 13 H 4.606580 3.525160 0.000000 14 H 5.418557 2.433939 1.752169 0.000000 15 H 3.710719 3.671895 3.050610 2.520960 0.000000 16 H 4.113427 4.523088 2.508968 2.427139 1.754886 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.490963 -0.706826 0.199504 2 6 0 1.342450 -0.382922 -0.356956 3 6 0 0.702829 0.980084 -0.265141 4 6 0 -0.654338 0.923872 0.488963 5 6 0 -1.690237 0.136279 -0.275339 6 6 0 -2.231613 -0.992051 0.133288 7 1 0 2.898646 -1.696643 0.118931 8 1 0 0.783978 -1.122291 -0.902669 9 1 0 -1.978621 0.553289 -1.225820 10 1 0 -1.967407 -1.437858 1.074543 11 1 0 -2.962123 -1.515381 -0.453943 12 1 0 3.073549 0.003618 0.758259 13 1 0 0.532106 1.375301 -1.263204 14 1 0 1.368678 1.664371 0.248975 15 1 0 -0.496956 0.485079 1.467136 16 1 0 -1.012177 1.939903 0.631878 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7818731 1.9792654 1.6895346 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0542022604 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692607616 A.U. after 12 cycles Convg = 0.2693D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17318 -11.16845 -11.16825 -11.16781 -11.15848 Alpha occ. eigenvalues -- -11.15424 -1.09977 -1.04952 -0.97667 -0.86569 Alpha occ. eigenvalues -- -0.76646 -0.74677 -0.65351 -0.63734 -0.59992 Alpha occ. eigenvalues -- -0.59620 -0.54885 -0.52211 -0.50760 -0.47378 Alpha occ. eigenvalues -- -0.46441 -0.36950 -0.35245 Alpha virt. eigenvalues -- 0.18488 0.19556 0.29142 0.30096 0.30549 Alpha virt. eigenvalues -- 0.31034 0.33368 0.36069 0.36345 0.37425 Alpha virt. eigenvalues -- 0.38095 0.38869 0.43640 0.50422 0.52540 Alpha virt. eigenvalues -- 0.59900 0.60608 0.86486 0.87547 0.94212 Alpha virt. eigenvalues -- 0.94832 0.96893 1.01335 1.02922 1.04113 Alpha virt. eigenvalues -- 1.09046 1.10074 1.11536 1.11928 1.14176 Alpha virt. eigenvalues -- 1.17372 1.19456 1.29434 1.31545 1.34775 Alpha virt. eigenvalues -- 1.34892 1.38393 1.39928 1.40454 1.43531 Alpha virt. eigenvalues -- 1.44722 1.53159 1.59830 1.64028 1.65481 Alpha virt. eigenvalues -- 1.74194 1.76917 2.00697 2.08929 2.33348 Alpha virt. eigenvalues -- 2.48631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196587 0.543746 -0.080853 0.000413 0.000186 0.000062 2 C 0.543746 5.290585 0.266684 -0.092006 -0.000779 0.000204 3 C -0.080853 0.266684 5.462425 0.248761 -0.091298 0.000480 4 C 0.000413 -0.092006 0.248761 5.455308 0.270595 -0.079393 5 C 0.000186 -0.000779 -0.091298 0.270595 5.289798 0.541797 6 C 0.000062 0.000204 0.000480 -0.079393 0.541797 5.195442 7 H 0.396731 -0.051675 0.002660 -0.000070 0.000001 0.000001 8 H -0.039231 0.395415 -0.039334 -0.001372 0.004068 0.001569 9 H 0.000001 0.000150 0.000137 -0.040454 0.397865 -0.041091 10 H 0.000007 0.000091 0.000002 -0.001821 -0.054314 0.399430 11 H 0.000000 0.000005 -0.000072 0.002585 -0.051582 0.395941 12 H 0.399697 -0.054725 -0.001865 0.000020 -0.000002 -0.000001 13 H 0.001012 -0.047825 0.384028 -0.048323 -0.001285 0.000176 14 H 0.001844 -0.050292 0.393731 -0.037751 0.003552 -0.000049 15 H 0.001059 -0.000299 -0.041744 0.388852 -0.048945 0.001792 16 H -0.000026 0.004138 -0.044770 0.386536 -0.048369 0.001189 7 8 9 10 11 12 1 C 0.396731 -0.039231 0.000001 0.000007 0.000000 0.399697 2 C -0.051675 0.395415 0.000150 0.000091 0.000005 -0.054725 3 C 0.002660 -0.039334 0.000137 0.000002 -0.000072 -0.001865 4 C -0.000070 -0.001372 -0.040454 -0.001821 0.002585 0.000020 5 C 0.000001 0.004068 0.397865 -0.054314 -0.051582 -0.000002 6 C 0.000001 0.001569 -0.041091 0.399430 0.395941 -0.000001 7 H 0.467817 -0.001953 0.000000 0.000000 0.000000 -0.021986 8 H -0.001953 0.442248 0.000066 0.000039 0.000034 0.002190 9 H 0.000000 0.000066 0.460517 0.002295 -0.002088 0.000000 10 H 0.000000 0.000039 0.002295 0.464620 -0.021379 0.000000 11 H 0.000000 0.000034 -0.002088 -0.021379 0.466690 0.000000 12 H -0.021986 0.002190 0.000000 0.000000 0.000000 0.472748 13 H -0.000064 -0.000271 0.001835 0.000006 0.000001 0.000071 14 H 0.000056 0.002169 -0.000039 -0.000001 0.000001 0.002379 15 H -0.000012 0.000292 0.002209 0.002255 0.000056 0.000060 16 H 0.000001 0.000010 -0.000749 0.000054 -0.000062 -0.000002 13 14 15 16 1 C 0.001012 0.001844 0.001059 -0.000026 2 C -0.047825 -0.050292 -0.000299 0.004138 3 C 0.384028 0.393731 -0.041744 -0.044770 4 C -0.048323 -0.037751 0.388852 0.386536 5 C -0.001285 0.003552 -0.048945 -0.048369 6 C 0.000176 -0.000049 0.001792 0.001189 7 H -0.000064 0.000056 -0.000012 0.000001 8 H -0.000271 0.002169 0.000292 0.000010 9 H 0.001835 -0.000039 0.002209 -0.000749 10 H 0.000006 -0.000001 0.002255 0.000054 11 H 0.000001 0.000001 0.000056 -0.000062 12 H 0.000071 0.002379 0.000060 -0.000002 13 H 0.513889 -0.023268 0.003157 -0.000536 14 H -0.023268 0.491859 -0.000870 -0.002071 15 H 0.003157 -0.000870 0.489759 -0.021916 16 H -0.000536 -0.002071 -0.021916 0.504576 Mulliken atomic charges: 1 1 C -0.421235 2 C -0.203418 3 C -0.458970 4 C -0.451880 5 C -0.211288 6 C -0.417550 7 H 0.208494 8 H 0.234060 9 H 0.219346 10 H 0.208715 11 H 0.209870 12 H 0.201416 13 H 0.217397 14 H 0.218751 15 H 0.224296 16 H 0.221997 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011325 2 C 0.030642 3 C -0.022822 4 C -0.005587 5 C 0.008057 6 C 0.001035 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 762.3893 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1536 Y= 0.2914 Z= -0.0515 Tot= 0.3334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2203 YY= -37.4182 ZZ= -39.0697 XY= 0.7395 XZ= 2.2714 YZ= -0.1029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3175 YY= 1.4845 ZZ= -0.1670 XY= 0.7395 XZ= 2.2714 YZ= -0.1029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.8966 YYY= -0.5731 ZZZ= -0.0686 XYY= -0.0650 XXY= -4.8931 XXZ= 1.1788 XZZ= -3.3759 YZZ= 0.7043 YYZ= 0.0364 XYZ= 1.8335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -752.5556 YYYY= -217.9930 ZZZZ= -92.1224 XXXY= 9.2637 XXXZ= 31.6222 YYYX= -2.6737 YYYZ= 1.4346 ZZZX= 3.0461 ZZZY= -2.6921 XXYY= -145.9245 XXZZ= -141.9198 YYZZ= -51.9093 XXYZ= 1.5099 YYXZ= -0.0894 ZZXY= 2.9989 N-N= 2.180542022604D+02 E-N=-9.743312722447D+02 KE= 2.312795333466D+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 0.000081155 0.000363984 0.000201446 2 6 -0.000362608 -0.000334379 -0.000280304 3 6 0.000019658 -0.000077890 -0.000013233 4 6 0.000034428 -0.000057512 -0.000007997 5 6 0.000067854 -0.000032166 0.000027560 6 6 0.000149207 0.000130595 0.000059119 7 1 -0.000025612 0.000032117 -0.000011586 8 1 -0.000208509 0.000163380 -0.000279229 9 1 -0.000006438 -0.000012467 -0.000014533 10 1 0.000025349 0.000024079 0.000025276 11 1 0.000005041 0.000021520 -0.000000731 12 1 0.000204776 -0.000163215 0.000295786 13 1 -0.000002500 -0.000025376 -0.000024400 14 1 0.000012459 -0.000019147 0.000019321 15 1 0.000007307 -0.000003046 0.000006615 16 1 -0.000001568 -0.000010476 -0.000003110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363984 RMS 0.000134866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000818441 RMS 0.000190466 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00645 0.00655 0.01713 0.01719 Eigenvalues --- 0.03191 0.03191 0.03193 0.03193 0.04160 Eigenvalues --- 0.04183 0.05432 0.05441 0.09139 0.09170 Eigenvalues --- 0.12701 0.12727 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21979 Eigenvalues --- 0.22000 0.22001 0.27346 0.31436 0.31510 Eigenvalues --- 0.35167 0.35203 0.35468 0.35566 0.36328 Eigenvalues --- 0.36563 0.36564 0.36669 0.36789 0.36794 Eigenvalues --- 0.62766 0.62810 RFO step: Lambda=-7.72333398D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04091185 RMS(Int)= 0.00040250 Iteration 2 RMS(Cart)= 0.00061439 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48816 -0.00051 0.00000 -0.00082 -0.00082 2.48734 R2 2.02865 -0.00002 0.00000 -0.00006 -0.00006 2.02859 R3 2.03209 -0.00038 0.00000 -0.00105 -0.00105 2.03103 R4 2.85050 0.00007 0.00000 0.00021 0.00021 2.85071 R5 2.03210 -0.00037 0.00000 -0.00102 -0.00102 2.03108 R6 2.93592 0.00021 0.00000 0.00079 0.00079 2.93670 R7 2.05405 -0.00003 0.00000 -0.00009 -0.00009 2.05395 R8 2.04921 -0.00003 0.00000 -0.00008 -0.00008 2.04913 R9 2.85189 0.00015 0.00000 0.00049 0.00049 2.85238 R10 2.04766 0.00000 0.00000 -0.00001 -0.00001 2.04764 R11 2.05346 -0.00001 0.00000 -0.00003 -0.00003 2.05343 R12 2.48784 -0.00009 0.00000 -0.00014 -0.00014 2.48769 R13 2.03571 -0.00002 0.00000 -0.00005 -0.00005 2.03566 R14 2.03048 -0.00004 0.00000 -0.00010 -0.00010 2.03037 R15 2.02858 -0.00001 0.00000 -0.00002 -0.00002 2.02857 A1 2.12511 0.00009 0.00000 0.00056 0.00056 2.12567 A2 2.12898 -0.00011 0.00000 -0.00070 -0.00070 2.12828 A3 2.02909 0.00002 0.00000 0.00014 0.00014 2.02923 A4 2.17297 -0.00014 0.00000 -0.00058 -0.00059 2.17238 A5 2.09248 -0.00001 0.00000 -0.00012 -0.00012 2.09236 A6 2.01745 0.00015 0.00000 0.00084 0.00083 2.01829 A7 1.94686 0.00082 0.00000 0.00407 0.00407 1.95093 A8 1.91693 -0.00012 0.00000 0.00025 0.00025 1.91717 A9 1.91632 -0.00038 0.00000 -0.00209 -0.00210 1.91422 A10 1.89826 -0.00036 0.00000 -0.00178 -0.00178 1.89648 A11 1.90614 -0.00009 0.00000 0.00007 0.00008 1.90622 A12 1.87793 0.00011 0.00000 -0.00068 -0.00069 1.87725 A13 1.95269 0.00028 0.00000 0.00140 0.00139 1.95408 A14 1.90281 0.00001 0.00000 0.00189 0.00189 1.90469 A15 1.89407 -0.00015 0.00000 -0.00244 -0.00244 1.89163 A16 1.92362 0.00003 0.00000 0.00240 0.00240 1.92601 A17 1.90555 -0.00021 0.00000 -0.00309 -0.00309 1.90245 A18 1.88361 0.00004 0.00000 -0.00029 -0.00029 1.88332 A19 2.18017 0.00031 0.00000 0.00140 0.00140 2.18157 A20 2.01371 -0.00015 0.00000 -0.00068 -0.00068 2.01303 A21 2.08926 -0.00015 0.00000 -0.00069 -0.00069 2.08857 A22 2.12514 0.00002 0.00000 0.00012 0.00012 2.12526 A23 2.12689 -0.00002 0.00000 -0.00016 -0.00016 2.12673 A24 2.03116 0.00001 0.00000 0.00004 0.00004 2.03119 D1 3.12425 0.00007 0.00000 0.00378 0.00378 3.12803 D2 0.00894 -0.00004 0.00000 -0.00291 -0.00291 0.00603 D3 -0.01878 0.00001 0.00000 0.00176 0.00176 -0.01703 D4 -3.13410 -0.00011 0.00000 -0.00493 -0.00493 -3.13903 D5 -2.03024 -0.00024 0.00000 -0.02424 -0.02424 -2.05449 D6 2.14694 -0.00025 0.00000 -0.02483 -0.02483 2.12211 D7 0.08527 -0.00008 0.00000 -0.02289 -0.02289 0.06238 D8 1.08609 -0.00013 0.00000 -0.01782 -0.01782 1.06827 D9 -1.01991 -0.00014 0.00000 -0.01841 -0.01841 -1.03832 D10 -3.08158 0.00003 0.00000 -0.01647 -0.01647 -3.09805 D11 -1.15554 -0.00029 0.00000 -0.04704 -0.04704 -1.20257 D12 0.97663 -0.00006 0.00000 -0.04177 -0.04177 0.93486 D13 3.02408 -0.00010 0.00000 -0.04244 -0.04244 2.98164 D14 0.96135 -0.00015 0.00000 -0.04532 -0.04532 0.91603 D15 3.09351 0.00007 0.00000 -0.04005 -0.04005 3.05346 D16 -1.14222 0.00003 0.00000 -0.04072 -0.04072 -1.18295 D17 3.00622 -0.00028 0.00000 -0.04710 -0.04711 2.95912 D18 -1.14480 -0.00005 0.00000 -0.04184 -0.04184 -1.18664 D19 0.90265 -0.00009 0.00000 -0.04251 -0.04251 0.86014 D20 2.01585 0.00023 0.00000 0.01602 0.01602 2.03187 D21 -1.11621 0.00016 0.00000 0.01158 0.01158 -1.10463 D22 -0.10436 0.00001 0.00000 0.01099 0.01099 -0.09338 D23 3.04676 -0.00006 0.00000 0.00655 0.00655 3.05331 D24 -2.17046 0.00008 0.00000 0.01179 0.01180 -2.15866 D25 0.98066 0.00000 0.00000 0.00736 0.00736 0.98802 D26 0.00859 -0.00002 0.00000 -0.00177 -0.00177 0.00682 D27 -3.13555 -0.00005 0.00000 -0.00270 -0.00270 -3.13825 D28 3.14027 0.00006 0.00000 0.00285 0.00285 -3.14007 D29 -0.00387 0.00003 0.00000 0.00192 0.00192 -0.00195 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.098555 0.001800 NO RMS Displacement 0.040789 0.001200 NO Predicted change in Energy=-3.940916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.498761 -0.738436 -0.346242 2 6 0 -1.382325 -0.381635 0.252730 3 6 0 -0.730928 0.971369 0.108743 4 6 0 0.682138 0.866053 -0.529364 5 6 0 1.671235 0.200150 0.396156 6 6 0 2.277675 -0.943441 0.156528 7 1 0 -2.918575 -1.718664 -0.222638 8 1 0 -0.863995 -1.082845 0.881090 9 1 0 1.868764 0.726057 1.315295 10 1 0 2.106845 -1.495381 -0.749326 11 1 0 2.971670 -1.373583 0.853442 12 1 0 -3.042580 -0.064978 -0.983315 13 1 0 -0.637851 1.441773 1.084151 14 1 0 -1.353123 1.612625 -0.505657 15 1 0 0.610848 0.318547 -1.461711 16 1 0 1.030963 1.869656 -0.757101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316246 0.000000 3 C 2.501135 1.508532 0.000000 4 C 3.567357 2.535824 1.554036 0.000000 5 C 4.338314 3.111796 2.539247 1.509414 0.000000 6 C 4.807197 3.704117 3.566578 2.508079 1.316431 7 H 1.073485 2.091336 3.483086 4.442970 5.013094 8 H 2.073022 1.074801 2.198640 2.859740 2.882469 9 H 4.897012 3.595221 2.876517 2.197829 1.077225 10 H 4.684767 3.797217 3.856695 2.766685 2.092059 11 H 5.636335 4.505784 4.445516 3.488564 2.092098 12 H 1.074777 2.093926 2.758685 3.866059 4.918667 13 H 3.203485 2.137830 1.086905 2.162696 2.710506 14 H 2.620188 2.133794 1.084354 2.167999 3.457614 15 H 3.468595 2.720717 2.166302 1.083566 2.142454 16 H 4.407936 3.451381 2.158904 1.086629 2.127722 6 7 8 9 10 6 C 0.000000 7 H 5.267424 0.000000 8 H 3.227153 2.417391 0.000000 9 H 2.072963 5.591111 3.305849 0.000000 10 H 1.074427 5.057875 3.413844 3.042061 0.000000 11 H 1.073470 5.997668 3.846768 2.416237 1.825273 12 H 5.511448 1.824468 3.042744 5.480023 5.349522 13 H 3.879436 4.110689 2.542846 2.617021 4.418355 14 H 4.489394 3.691643 3.070483 3.805579 4.657301 15 H 2.643790 4.259385 3.102866 3.075741 2.456794 16 H 3.209755 5.362886 3.871924 2.510887 3.532854 11 12 13 14 15 11 H 0.000000 12 H 6.423187 0.000000 13 H 4.583459 3.511044 0.000000 14 H 5.428483 2.428327 1.751654 0.000000 15 H 3.714393 3.704523 3.049967 2.538870 0.000000 16 H 4.108380 4.515278 2.521553 2.411049 1.754683 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.527910 -0.683555 0.192235 2 6 0 1.358708 -0.396146 -0.339616 3 6 0 0.700033 0.959306 -0.272039 4 6 0 -0.651431 0.906157 0.493302 5 6 0 -1.705014 0.144740 -0.273858 6 6 0 -2.270040 -0.974471 0.127517 7 1 0 2.951546 -1.667863 0.128669 8 1 0 0.800076 -1.159786 -0.849500 9 1 0 -1.988909 0.576161 -1.219212 10 1 0 -2.013454 -1.433313 1.064545 11 1 0 -3.013948 -1.476483 -0.461486 12 1 0 3.113132 0.053524 0.711249 13 1 0 0.516291 1.330780 -1.276832 14 1 0 1.361921 1.662726 0.220838 15 1 0 -0.491816 0.453551 1.464789 16 1 0 -0.995829 1.924521 0.651690 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9799921 1.9329073 1.6643193 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6583478379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692631097 A.U. after 11 cycles Convg = 0.1751D-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 -0.000214573 0.000049348 0.000162917 2 6 0.000247020 0.000167115 0.000125162 3 6 0.000032533 0.000017189 -0.000270686 4 6 0.000010934 0.000201638 0.000286472 5 6 -0.000272780 -0.000213614 -0.000136661 6 6 0.000035056 -0.000041566 0.000007241 7 1 0.000012329 0.000002946 -0.000008962 8 1 0.000334971 -0.000175405 -0.000039973 9 1 -0.000149259 -0.000017474 0.000025113 10 1 -0.000021340 -0.000043420 0.000002523 11 1 0.000003112 0.000013338 -0.000012497 12 1 0.000010667 -0.000013925 -0.000076745 13 1 -0.000127040 0.000011305 0.000034426 14 1 -0.000010475 -0.000000487 -0.000045161 15 1 0.000064318 0.000003986 0.000045071 16 1 0.000044530 0.000039025 -0.000098239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334971 RMS 0.000123717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000642401 RMS 0.000164361 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.35D-05 DEPred=-3.94D-05 R= 5.96D-01 SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2835D-01 Trust test= 5.96D-01 RLast= 1.43D-01 DXMaxT set to 4.28D-01 ITU= 1 0 Eigenvalues --- 0.00331 0.00502 0.00655 0.01713 0.01739 Eigenvalues --- 0.03191 0.03192 0.03193 0.03205 0.04102 Eigenvalues --- 0.04579 0.05437 0.05499 0.09171 0.09183 Eigenvalues --- 0.12699 0.12805 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16055 0.21725 0.21988 Eigenvalues --- 0.22000 0.24270 0.27667 0.31473 0.31664 Eigenvalues --- 0.35168 0.35210 0.35471 0.35567 0.36327 Eigenvalues --- 0.36521 0.36668 0.36788 0.36792 0.36841 Eigenvalues --- 0.62774 0.62853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.56513670D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72233 0.27767 Iteration 1 RMS(Cart)= 0.01359733 RMS(Int)= 0.00006744 Iteration 2 RMS(Cart)= 0.00009668 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48734 0.00012 0.00023 -0.00035 -0.00013 2.48722 R2 2.02859 -0.00001 0.00002 -0.00005 -0.00004 2.02856 R3 2.03103 0.00003 0.00029 -0.00057 -0.00027 2.03076 R4 2.85071 -0.00018 -0.00006 -0.00029 -0.00035 2.85037 R5 2.03108 0.00025 0.00028 -0.00011 0.00017 2.03125 R6 2.93670 -0.00030 -0.00022 -0.00033 -0.00055 2.93615 R7 2.05395 0.00002 0.00003 -0.00001 0.00002 2.05397 R8 2.04913 0.00003 0.00002 0.00001 0.00004 2.04917 R9 2.85238 -0.00020 -0.00014 -0.00017 -0.00031 2.85207 R10 2.04764 -0.00005 0.00000 -0.00010 -0.00010 2.04755 R11 2.05343 0.00007 0.00001 0.00013 0.00014 2.05357 R12 2.48769 0.00007 0.00004 -0.00001 0.00003 2.48773 R13 2.03566 -0.00001 0.00001 -0.00006 -0.00005 2.03561 R14 2.03037 0.00002 0.00003 -0.00002 0.00001 2.03039 R15 2.02857 -0.00001 0.00000 -0.00003 -0.00003 2.02854 A1 2.12567 -0.00001 -0.00016 0.00027 0.00011 2.12579 A2 2.12828 0.00002 0.00020 -0.00032 -0.00012 2.12816 A3 2.02923 -0.00001 -0.00004 0.00005 0.00001 2.02923 A4 2.17238 0.00008 0.00016 -0.00010 0.00006 2.17245 A5 2.09236 0.00007 0.00003 0.00029 0.00033 2.09269 A6 2.01829 -0.00015 -0.00023 -0.00015 -0.00038 2.01791 A7 1.95093 -0.00056 -0.00113 0.00043 -0.00070 1.95024 A8 1.91717 0.00000 -0.00007 -0.00160 -0.00167 1.91550 A9 1.91422 0.00028 0.00058 0.00089 0.00147 1.91569 A10 1.89648 0.00015 0.00049 -0.00157 -0.00107 1.89541 A11 1.90622 0.00024 -0.00002 0.00201 0.00199 1.90821 A12 1.87725 -0.00009 0.00019 -0.00019 0.00000 1.87725 A13 1.95408 -0.00064 -0.00039 -0.00143 -0.00181 1.95227 A14 1.90469 0.00023 -0.00052 0.00113 0.00061 1.90530 A15 1.89163 0.00020 0.00068 0.00011 0.00079 1.89242 A16 1.92601 0.00002 -0.00067 -0.00006 -0.00073 1.92529 A17 1.90245 0.00032 0.00086 0.00036 0.00122 1.90368 A18 1.88332 -0.00011 0.00008 -0.00007 0.00001 1.88333 A19 2.18157 0.00008 -0.00039 0.00109 0.00071 2.18227 A20 2.01303 -0.00012 0.00019 -0.00089 -0.00070 2.01233 A21 2.08857 0.00004 0.00019 -0.00020 -0.00001 2.08856 A22 2.12526 0.00003 -0.00003 0.00018 0.00015 2.12541 A23 2.12673 -0.00001 0.00004 -0.00016 -0.00012 2.12661 A24 2.03119 -0.00001 -0.00001 -0.00002 -0.00003 2.03116 D1 3.12803 -0.00003 -0.00105 0.00137 0.00032 3.12835 D2 0.00603 0.00000 0.00081 -0.00135 -0.00054 0.00549 D3 -0.01703 0.00004 -0.00049 0.00179 0.00130 -0.01573 D4 -3.13903 0.00008 0.00137 -0.00093 0.00044 -3.13860 D5 -2.05449 -0.00020 0.00673 -0.02883 -0.02210 -2.07658 D6 2.12211 -0.00003 0.00690 -0.02605 -0.01915 2.10296 D7 0.06238 -0.00008 0.00636 -0.02539 -0.01903 0.04335 D8 1.06827 -0.00023 0.00495 -0.02621 -0.02126 1.04701 D9 -1.03832 -0.00005 0.00511 -0.02343 -0.01832 -1.05664 D10 -3.09805 -0.00011 0.00457 -0.02277 -0.01820 -3.11624 D11 -1.20257 0.00035 0.01306 0.00416 0.01722 -1.18535 D12 0.93486 0.00011 0.01160 0.00392 0.01551 0.95037 D13 2.98164 0.00021 0.01178 0.00452 0.01630 2.99794 D14 0.91603 0.00009 0.01258 0.00137 0.01396 0.92999 D15 3.05346 -0.00015 0.01112 0.00113 0.01225 3.06571 D16 -1.18295 -0.00004 0.01131 0.00173 0.01304 -1.16990 D17 2.95912 0.00021 0.01308 0.00138 0.01446 2.97358 D18 -1.18664 -0.00003 0.01162 0.00114 0.01276 -1.17388 D19 0.86014 0.00007 0.01180 0.00174 0.01355 0.87369 D20 2.03187 -0.00007 -0.00445 0.00933 0.00488 2.03675 D21 -1.10463 -0.00002 -0.00322 0.00883 0.00561 -1.09902 D22 -0.09338 0.00006 -0.00305 0.00890 0.00585 -0.08752 D23 3.05331 0.00011 -0.00182 0.00840 0.00659 3.05990 D24 -2.15866 -0.00001 -0.00328 0.00881 0.00553 -2.15313 D25 0.98802 0.00004 -0.00204 0.00831 0.00626 0.99429 D26 0.00682 -0.00001 0.00049 -0.00069 -0.00020 0.00663 D27 -3.13825 0.00001 0.00075 -0.00077 -0.00002 -3.13828 D28 -3.14007 -0.00006 -0.00079 -0.00017 -0.00096 -3.14103 D29 -0.00195 -0.00004 -0.00053 -0.00025 -0.00079 -0.00274 Item Value Threshold Converged? Maximum Force 0.000642 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.034227 0.001800 NO RMS Displacement 0.013602 0.001200 NO Predicted change in Energy=-1.632123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.499286 -0.740209 -0.335956 2 6 0 -1.376107 -0.380849 0.248557 3 6 0 -0.731155 0.974370 0.098440 4 6 0 0.686136 0.870822 -0.529797 5 6 0 1.664719 0.195231 0.399606 6 6 0 2.274364 -0.945742 0.155569 7 1 0 -2.914421 -1.721902 -0.208400 8 1 0 -0.847180 -1.081066 0.869303 9 1 0 1.850831 0.711577 1.326488 10 1 0 2.114234 -1.488825 -0.757572 11 1 0 2.960395 -1.382540 0.856194 12 1 0 -3.053077 -0.067750 -0.965202 13 1 0 -0.644907 1.449951 1.071976 14 1 0 -1.353320 1.609776 -0.522072 15 1 0 0.621514 0.329362 -1.466095 16 1 0 1.039260 1.875062 -0.748255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316179 0.000000 3 C 2.500953 1.508349 0.000000 4 C 3.574900 2.534830 1.553743 0.000000 5 C 4.330709 3.098598 2.537315 1.509251 0.000000 6 C 4.803288 3.695090 3.566964 2.508405 1.316450 7 H 1.073466 2.091326 3.482913 4.448542 5.001359 8 H 2.073232 1.074892 2.198297 2.849281 2.856428 9 H 4.878004 3.573298 2.871204 2.197196 1.077201 10 H 4.692841 3.797682 3.859576 2.767540 2.092169 11 H 5.625116 4.491978 4.444858 3.488677 2.092035 12 H 1.074632 2.093674 2.758382 3.879717 4.918278 13 H 3.196528 2.136469 1.086916 2.161653 2.713074 14 H 2.621126 2.134708 1.084374 2.169215 3.458177 15 H 3.487204 2.726706 2.166453 1.083516 2.141753 16 H 4.419382 3.452067 2.159284 1.086701 2.128524 6 7 8 9 10 6 C 0.000000 7 H 5.259124 0.000000 8 H 3.204959 2.417768 0.000000 9 H 2.072954 5.566447 3.271368 0.000000 10 H 1.074434 5.063920 3.403375 3.042114 0.000000 11 H 1.073456 5.980133 3.819514 2.416120 1.825247 12 H 5.514401 1.824333 3.042729 5.468776 5.363177 13 H 3.886037 4.104961 2.547162 2.615087 4.426794 14 H 4.488871 3.692628 3.071276 3.806642 4.656256 15 H 2.643406 4.276952 3.098460 3.075033 2.456832 16 H 3.209254 5.372261 3.861844 2.513345 3.531485 11 12 13 14 15 11 H 0.000000 12 H 6.419346 0.000000 13 H 4.589964 3.500399 0.000000 14 H 5.427865 2.428915 1.751680 0.000000 15 H 3.714027 3.729774 3.049810 2.535865 0.000000 16 H 4.108161 4.535284 2.516024 2.417845 1.754706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526896 -0.686836 0.188520 2 6 0 1.352923 -0.397648 -0.331563 3 6 0 0.701916 0.961441 -0.266893 4 6 0 -0.655497 0.914044 0.487628 5 6 0 -1.698402 0.139089 -0.280247 6 6 0 -2.267426 -0.974508 0.131036 7 1 0 2.945021 -1.673636 0.127483 8 1 0 0.784453 -1.162039 -0.829500 9 1 0 -1.970113 0.555231 -1.235946 10 1 0 -2.022345 -1.418843 1.078089 11 1 0 -3.003266 -1.486255 -0.459693 12 1 0 3.121287 0.050996 0.695607 13 1 0 0.526397 1.332874 -1.273182 14 1 0 1.364269 1.661978 0.229497 15 1 0 -0.503643 0.473081 1.465635 16 1 0 -1.004518 1.933118 0.631125 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9637046 1.9387000 1.6660914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7332276158 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692653148 A.U. after 10 cycles Convg = 0.4763D-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 -0.000180832 -0.000080206 0.000096840 2 6 0.000025309 0.000105434 -0.000021092 3 6 0.000189351 -0.000042450 0.000072047 4 6 -0.000111250 0.000076636 0.000107098 5 6 -0.000012118 -0.000018657 -0.000040265 6 6 0.000008694 0.000010350 -0.000027181 7 1 -0.000021923 0.000003960 0.000045597 8 1 0.000211172 -0.000083808 -0.000073951 9 1 -0.000046343 -0.000003702 0.000053955 10 1 -0.000012834 -0.000021732 -0.000008801 11 1 0.000000964 0.000005419 -0.000001188 12 1 -0.000051588 0.000033888 -0.000155845 13 1 -0.000108056 0.000121614 0.000084832 14 1 0.000057309 -0.000061618 -0.000063976 15 1 0.000010183 -0.000018749 -0.000030358 16 1 0.000041960 -0.000026380 -0.000037713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211172 RMS 0.000076374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000234566 RMS 0.000061522 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-05 DEPred=-1.63D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 6.66D-02 DXNew= 7.2039D-01 1.9979D-01 Trust test= 1.35D+00 RLast= 6.66D-02 DXMaxT set to 4.28D-01 ITU= 1 1 0 Eigenvalues --- 0.00229 0.00358 0.00650 0.01714 0.01737 Eigenvalues --- 0.03190 0.03193 0.03196 0.03216 0.04226 Eigenvalues --- 0.04785 0.05437 0.05552 0.09152 0.09178 Eigenvalues --- 0.12750 0.12791 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16058 0.21798 0.21989 Eigenvalues --- 0.22268 0.24292 0.27497 0.31467 0.31736 Eigenvalues --- 0.35188 0.35259 0.35485 0.35613 0.36339 Eigenvalues --- 0.36668 0.36688 0.36784 0.36794 0.36838 Eigenvalues --- 0.62823 0.63191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.15047206D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81144 -0.61416 -0.19728 Iteration 1 RMS(Cart)= 0.01568706 RMS(Int)= 0.00011089 Iteration 2 RMS(Cart)= 0.00016301 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48722 0.00023 -0.00026 0.00066 0.00039 2.48761 R2 2.02856 0.00001 -0.00004 0.00006 0.00002 2.02858 R3 2.03076 0.00014 -0.00043 0.00073 0.00030 2.03106 R4 2.85037 0.00002 -0.00024 0.00032 0.00008 2.85045 R5 2.03125 0.00012 -0.00006 0.00035 0.00029 2.03154 R6 2.93615 -0.00012 -0.00029 -0.00035 -0.00065 2.93550 R7 2.05397 0.00012 0.00000 0.00060 0.00060 2.05458 R8 2.04917 -0.00003 0.00001 -0.00020 -0.00019 2.04898 R9 2.85207 -0.00004 -0.00015 0.00000 -0.00015 2.85192 R10 2.04755 0.00003 -0.00008 0.00024 0.00016 2.04770 R11 2.05357 0.00000 0.00011 -0.00010 0.00000 2.05357 R12 2.48773 0.00001 0.00000 -0.00001 -0.00001 2.48772 R13 2.03561 0.00004 -0.00005 0.00021 0.00016 2.03577 R14 2.03039 0.00002 -0.00001 0.00008 0.00007 2.03046 R15 2.02854 0.00000 -0.00003 0.00000 -0.00002 2.02851 A1 2.12579 -0.00004 0.00020 -0.00042 -0.00022 2.12557 A2 2.12816 0.00005 -0.00024 0.00061 0.00038 2.12854 A3 2.02923 -0.00002 0.00003 -0.00019 -0.00016 2.02908 A4 2.17245 0.00014 -0.00007 0.00106 0.00099 2.17344 A5 2.09269 0.00001 0.00024 0.00011 0.00035 2.09304 A6 2.01791 -0.00015 -0.00014 -0.00118 -0.00133 2.01658 A7 1.95024 -0.00009 0.00024 0.00014 0.00037 1.95061 A8 1.91550 0.00001 -0.00131 0.00137 0.00006 1.91556 A9 1.91569 0.00004 0.00078 -0.00123 -0.00045 1.91524 A10 1.89541 0.00007 -0.00122 0.00164 0.00042 1.89582 A11 1.90821 0.00000 0.00163 -0.00167 -0.00004 1.90817 A12 1.87725 -0.00002 -0.00013 -0.00024 -0.00038 1.87687 A13 1.95227 -0.00008 -0.00120 0.00057 -0.00063 1.95164 A14 1.90530 0.00004 0.00086 -0.00012 0.00074 1.90604 A15 1.89242 0.00006 0.00016 0.00046 0.00062 1.89304 A16 1.92529 -0.00001 -0.00012 -0.00017 -0.00029 1.92500 A17 1.90368 0.00003 0.00038 -0.00041 -0.00003 1.90365 A18 1.88333 -0.00003 -0.00005 -0.00034 -0.00039 1.88294 A19 2.18227 -0.00004 0.00085 -0.00057 0.00028 2.18256 A20 2.01233 0.00001 -0.00070 0.00035 -0.00035 2.01198 A21 2.08856 0.00003 -0.00014 0.00021 0.00007 2.08863 A22 2.12541 0.00001 0.00015 0.00002 0.00017 2.12557 A23 2.12661 -0.00001 -0.00013 -0.00004 -0.00016 2.12645 A24 2.03116 0.00000 -0.00002 0.00002 0.00000 2.03116 D1 3.12835 0.00004 0.00101 0.00206 0.00307 3.13143 D2 0.00549 0.00005 -0.00101 0.00301 0.00199 0.00748 D3 -0.01573 0.00007 0.00140 0.00309 0.00449 -0.01123 D4 -3.13860 0.00008 -0.00062 0.00403 0.00341 -3.13518 D5 -2.07658 -0.00004 -0.02271 -0.00747 -0.03018 -2.10676 D6 2.10296 -0.00008 -0.02044 -0.01055 -0.03099 2.07197 D7 0.04335 -0.00008 -0.01996 -0.01033 -0.03029 0.01306 D8 1.04701 -0.00005 -0.02077 -0.00836 -0.02913 1.01788 D9 -1.05664 -0.00009 -0.01849 -0.01144 -0.02994 -1.08657 D10 -3.11624 -0.00009 -0.01801 -0.01122 -0.02924 3.13770 D11 -1.18535 0.00003 0.00469 -0.00080 0.00390 -1.18145 D12 0.95037 -0.00001 0.00435 -0.00072 0.00363 0.95401 D13 2.99794 0.00001 0.00486 -0.00094 0.00392 3.00186 D14 0.92999 0.00004 0.00239 0.00210 0.00448 0.93447 D15 3.06571 0.00000 0.00204 0.00218 0.00422 3.06993 D16 -1.16990 0.00001 0.00255 0.00196 0.00451 -1.16540 D17 2.97358 0.00005 0.00244 0.00181 0.00425 2.97783 D18 -1.17388 0.00001 0.00210 0.00188 0.00398 -1.16990 D19 0.87369 0.00003 0.00261 0.00167 0.00427 0.87796 D20 2.03675 -0.00001 0.00712 0.00215 0.00927 2.04601 D21 -1.09902 0.00001 0.00684 0.00287 0.00971 -1.08932 D22 -0.08752 0.00001 0.00692 0.00203 0.00895 -0.07857 D23 3.05990 0.00002 0.00664 0.00275 0.00939 3.06928 D24 -2.15313 0.00003 0.00682 0.00280 0.00962 -2.14351 D25 0.99429 0.00005 0.00653 0.00352 0.01006 1.00434 D26 0.00663 -0.00001 -0.00051 -0.00004 -0.00055 0.00608 D27 -3.13828 0.00001 -0.00055 0.00037 -0.00018 -3.13846 D28 -3.14103 -0.00002 -0.00022 -0.00079 -0.00101 3.14115 D29 -0.00274 -0.00001 -0.00026 -0.00038 -0.00064 -0.00338 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.053461 0.001800 NO RMS Displacement 0.015681 0.001200 NO Predicted change in Energy=-7.542577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.510674 -0.736095 -0.325377 2 6 0 -1.374509 -0.383690 0.238371 3 6 0 -0.730522 0.972162 0.089380 4 6 0 0.690189 0.869968 -0.530453 5 6 0 1.662560 0.192714 0.404116 6 6 0 2.281364 -0.942910 0.158216 7 1 0 -2.925105 -1.717960 -0.196743 8 1 0 -0.833026 -1.090328 0.841013 9 1 0 1.835321 0.703019 1.337006 10 1 0 2.133958 -1.480424 -0.760392 11 1 0 2.962388 -1.380830 0.862995 12 1 0 -3.075701 -0.058105 -0.938765 13 1 0 -0.651130 1.450198 1.062652 14 1 0 -1.350226 1.605109 -0.535918 15 1 0 0.632052 0.330037 -1.468152 16 1 0 1.045058 1.874403 -0.745165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316386 0.000000 3 C 2.501821 1.508394 0.000000 4 C 3.587062 2.534901 1.553401 0.000000 5 C 4.337134 3.095723 2.536423 1.509171 0.000000 6 C 4.820816 3.699265 3.569832 2.508511 1.316445 7 H 1.073479 2.091399 3.483506 4.458596 5.005834 8 H 2.073752 1.075044 2.197573 2.836170 2.839899 9 H 4.870548 3.562435 2.865757 2.196953 1.077284 10 H 4.723968 3.809159 3.865558 2.767974 2.092292 11 H 5.637581 4.493675 4.446643 3.488650 2.091928 12 H 1.074789 2.094208 2.760144 3.899995 4.931263 13 H 3.188166 2.136788 1.087235 2.161894 2.714424 14 H 2.621489 2.134346 1.084275 2.168814 3.457658 15 H 3.509886 2.729086 2.166757 1.083598 2.141540 16 H 4.431045 3.452627 2.159442 1.086703 2.128434 6 7 8 9 10 6 C 0.000000 7 H 5.275796 0.000000 8 H 3.191766 2.418192 0.000000 9 H 2.073061 5.556544 3.253026 0.000000 10 H 1.074472 5.095905 3.394063 3.042315 0.000000 11 H 1.073443 5.991600 3.806578 2.416069 1.825266 12 H 5.539349 1.824388 3.043466 5.465947 5.403273 13 H 3.891593 4.098080 2.556655 2.610745 4.434947 14 H 4.490286 3.692976 3.070638 3.803856 4.659446 15 H 2.643047 4.296992 3.081579 3.075042 2.456505 16 H 3.206525 5.382196 3.851336 2.516365 3.527151 11 12 13 14 15 11 H 0.000000 12 H 6.438513 0.000000 13 H 4.594790 3.487003 0.000000 14 H 5.428759 2.430191 1.751616 0.000000 15 H 3.713728 3.765413 3.050621 2.534619 0.000000 16 H 4.105955 4.555516 2.514997 2.419440 1.754523 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536762 -0.683923 0.181950 2 6 0 1.352166 -0.401887 -0.318111 3 6 0 0.702701 0.958414 -0.263085 4 6 0 -0.659328 0.916570 0.482691 5 6 0 -1.696398 0.135489 -0.286721 6 6 0 -2.275313 -0.969906 0.132788 7 1 0 2.953610 -1.671577 0.125975 8 1 0 0.772697 -1.173359 -0.792204 9 1 0 -1.954418 0.539569 -1.251442 10 1 0 -2.043346 -1.402741 1.088474 11 1 0 -3.006407 -1.486265 -0.459794 12 1 0 3.141020 0.060386 0.667798 13 1 0 0.534808 1.326534 -1.272233 14 1 0 1.363111 1.659569 0.234804 15 1 0 -0.514669 0.482912 1.465136 16 1 0 -1.009951 1.936427 0.616408 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0031785 1.9312782 1.6604078 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6770961347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660979 A.U. after 10 cycles Convg = 0.3549D-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 0.000102186 0.000021074 0.000025204 2 6 -0.000078137 -0.000034083 -0.000030325 3 6 0.000065211 0.000025899 -0.000049974 4 6 -0.000047141 -0.000001600 0.000073802 5 6 0.000038714 0.000031424 0.000046267 6 6 -0.000006676 -0.000027601 -0.000009736 7 1 0.000016203 -0.000005165 0.000010279 8 1 -0.000023393 -0.000026339 0.000024921 9 1 0.000023965 -0.000009226 -0.000013306 10 1 0.000003214 0.000010184 -0.000001073 11 1 0.000013989 -0.000005067 -0.000006754 12 1 -0.000022462 0.000020919 0.000016845 13 1 -0.000042253 -0.000050104 -0.000036735 14 1 -0.000013291 0.000056103 -0.000036778 15 1 -0.000022869 -0.000007348 -0.000007458 16 1 -0.000007259 0.000000930 -0.000005181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102186 RMS 0.000034176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000152708 RMS 0.000034229 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.83D-06 DEPred=-7.54D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 7.83D-02 DXNew= 7.2039D-01 2.3504D-01 Trust test= 1.04D+00 RLast= 7.83D-02 DXMaxT set to 4.28D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00208 0.00359 0.00650 0.01716 0.01746 Eigenvalues --- 0.03189 0.03193 0.03201 0.03254 0.04255 Eigenvalues --- 0.04747 0.05441 0.05539 0.09151 0.09186 Eigenvalues --- 0.12783 0.12815 0.15999 0.16000 0.16000 Eigenvalues --- 0.16004 0.16047 0.16079 0.21975 0.22004 Eigenvalues --- 0.22401 0.24582 0.27483 0.31485 0.31795 Eigenvalues --- 0.35209 0.35274 0.35532 0.35611 0.36342 Eigenvalues --- 0.36668 0.36675 0.36788 0.36795 0.36925 Eigenvalues --- 0.62826 0.63475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.67317719D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95438 0.12903 -0.04591 -0.03751 Iteration 1 RMS(Cart)= 0.00128900 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48761 -0.00012 -0.00006 -0.00011 -0.00016 2.48744 R2 2.02858 0.00000 -0.00001 0.00001 0.00000 2.02858 R3 2.03106 0.00002 -0.00008 0.00012 0.00004 2.03110 R4 2.85045 0.00003 -0.00002 0.00010 0.00008 2.85053 R5 2.03154 0.00002 -0.00004 0.00010 0.00006 2.03160 R6 2.93550 -0.00003 0.00001 -0.00016 -0.00015 2.93535 R7 2.05458 -0.00006 -0.00003 -0.00011 -0.00014 2.05444 R8 2.04898 0.00006 0.00001 0.00015 0.00016 2.04914 R9 2.85192 0.00006 0.00000 0.00016 0.00016 2.85208 R10 2.04770 0.00001 -0.00002 0.00005 0.00003 2.04774 R11 2.05357 0.00000 0.00001 -0.00001 0.00000 2.05357 R12 2.48772 0.00003 0.00000 0.00004 0.00004 2.48776 R13 2.03577 -0.00001 -0.00001 -0.00001 -0.00003 2.03574 R14 2.03046 0.00000 -0.00001 0.00000 -0.00001 2.03045 R15 2.02851 0.00001 0.00000 0.00002 0.00002 2.02853 A1 2.12557 -0.00003 0.00004 -0.00020 -0.00016 2.12542 A2 2.12854 0.00001 -0.00005 0.00013 0.00007 2.12861 A3 2.02908 0.00001 0.00001 0.00007 0.00008 2.02916 A4 2.17344 0.00000 -0.00006 0.00008 0.00002 2.17345 A5 2.09304 -0.00003 0.00001 -0.00016 -0.00015 2.09289 A6 2.01658 0.00003 0.00006 0.00008 0.00014 2.01672 A7 1.95061 0.00003 0.00008 0.00007 0.00015 1.95076 A8 1.91556 -0.00005 -0.00013 -0.00032 -0.00046 1.91510 A9 1.91524 0.00002 0.00006 0.00019 0.00025 1.91549 A10 1.89582 0.00003 -0.00018 0.00035 0.00018 1.89600 A11 1.90817 -0.00003 0.00017 -0.00023 -0.00006 1.90811 A12 1.87687 0.00000 -0.00001 -0.00007 -0.00008 1.87679 A13 1.95164 0.00015 -0.00007 0.00072 0.00065 1.95229 A14 1.90604 -0.00007 0.00009 -0.00044 -0.00035 1.90569 A15 1.89304 -0.00004 -0.00005 -0.00002 -0.00008 1.89296 A16 1.92500 -0.00003 0.00004 -0.00016 -0.00012 1.92488 A17 1.90365 -0.00004 -0.00001 0.00000 -0.00001 1.90363 A18 1.88294 0.00002 0.00001 -0.00012 -0.00012 1.88282 A19 2.18256 -0.00005 0.00010 -0.00030 -0.00020 2.18235 A20 2.01198 0.00005 -0.00007 0.00026 0.00020 2.01217 A21 2.08863 0.00001 -0.00003 0.00004 0.00001 2.08864 A22 2.12557 -0.00001 0.00001 -0.00009 -0.00008 2.12550 A23 2.12645 0.00002 -0.00001 0.00010 0.00010 2.12655 A24 2.03116 0.00000 0.00000 -0.00002 -0.00002 2.03113 D1 3.13143 0.00000 0.00003 0.00035 0.00038 3.13181 D2 0.00748 -0.00001 -0.00025 -0.00005 -0.00029 0.00719 D3 -0.01123 -0.00002 -0.00003 -0.00028 -0.00031 -0.01155 D4 -3.13518 -0.00003 -0.00030 -0.00069 -0.00099 -3.13617 D5 -2.10676 0.00000 -0.00138 -0.00118 -0.00256 -2.10932 D6 2.07197 -0.00002 -0.00112 -0.00145 -0.00257 2.06940 D7 0.01306 -0.00001 -0.00106 -0.00129 -0.00235 0.01070 D8 1.01788 0.00001 -0.00111 -0.00079 -0.00191 1.01597 D9 -1.08657 -0.00001 -0.00085 -0.00107 -0.00192 -1.08849 D10 3.13770 0.00000 -0.00080 -0.00090 -0.00171 3.13600 D11 -1.18145 0.00002 -0.00051 0.00069 0.00018 -1.18127 D12 0.95401 0.00003 -0.00044 0.00066 0.00022 0.95423 D13 3.00186 0.00000 -0.00041 0.00025 -0.00016 3.00171 D14 0.93447 -0.00001 -0.00074 0.00057 -0.00017 0.93430 D15 3.06993 0.00001 -0.00067 0.00054 -0.00013 3.06980 D16 -1.16540 -0.00003 -0.00065 0.00013 -0.00051 -1.16591 D17 2.97783 -0.00001 -0.00075 0.00056 -0.00020 2.97763 D18 -1.16990 0.00001 -0.00069 0.00053 -0.00016 -1.17006 D19 0.87796 -0.00003 -0.00066 0.00012 -0.00054 0.87742 D20 2.04601 0.00000 0.00059 -0.00025 0.00033 2.04635 D21 -1.08932 -0.00002 0.00046 -0.00076 -0.00030 -1.08962 D22 -0.07857 0.00000 0.00049 -0.00007 0.00042 -0.07815 D23 3.06928 -0.00001 0.00037 -0.00058 -0.00021 3.06908 D24 -2.14351 0.00002 0.00047 0.00018 0.00064 -2.14287 D25 1.00434 0.00000 0.00034 -0.00033 0.00001 1.00435 D26 0.00608 0.00000 -0.00006 -0.00011 -0.00016 0.00591 D27 -3.13846 -0.00002 -0.00010 -0.00054 -0.00063 -3.13909 D28 3.14115 0.00001 0.00007 0.00042 0.00050 -3.14154 D29 -0.00338 0.00000 0.00004 -0.00001 0.00003 -0.00335 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003925 0.001800 NO RMS Displacement 0.001289 0.001200 NO Predicted change in Energy=-2.385994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511795 -0.735683 -0.324929 2 6 0 -1.374786 -0.384023 0.237377 3 6 0 -0.730657 0.971824 0.088532 4 6 0 0.690510 0.869693 -0.530064 5 6 0 1.662904 0.192620 0.404747 6 6 0 2.282300 -0.942633 0.158505 7 1 0 -2.926314 -1.717482 -0.196089 8 1 0 -0.832990 -1.091212 0.839151 9 1 0 1.835604 0.702873 1.337660 10 1 0 2.135257 -1.479797 -0.760359 11 1 0 2.963752 -1.380374 0.862993 12 1 0 -3.077778 -0.057018 -0.936726 13 1 0 -0.652293 1.449711 1.061880 14 1 0 -1.349814 1.604919 -0.537304 15 1 0 0.632813 0.329696 -1.467772 16 1 0 1.045285 1.874154 -0.744820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316299 0.000000 3 C 2.501795 1.508436 0.000000 4 C 3.588045 2.534999 1.553321 0.000000 5 C 4.338466 3.096464 2.536983 1.509255 0.000000 6 C 4.822850 3.700344 3.570427 2.508476 1.316467 7 H 1.073479 2.091231 3.483430 4.459421 5.007037 8 H 2.073613 1.075077 2.197730 2.835657 2.840144 9 H 4.871707 3.563505 2.866767 2.197149 1.077270 10 H 4.726351 3.810065 3.865814 2.767748 2.092264 11 H 5.639894 4.495222 4.447616 3.488702 2.092010 12 H 1.074811 2.094190 2.760189 3.901815 4.933146 13 H 3.186995 2.136442 1.087163 2.161903 2.715186 14 H 2.621777 2.134630 1.084359 2.168763 3.458109 15 H 3.511365 2.728989 2.166440 1.083615 2.141543 16 H 4.431746 3.452654 2.159316 1.086704 2.128501 6 7 8 9 10 6 C 0.000000 7 H 5.277858 0.000000 8 H 3.192238 2.417838 0.000000 9 H 2.073074 5.557551 3.254020 0.000000 10 H 1.074467 5.098470 3.394100 3.042289 0.000000 11 H 1.073451 5.994012 3.807812 2.416184 1.825257 12 H 5.542046 1.824453 3.043414 5.467320 5.406582 13 H 3.892458 4.096923 2.557059 2.612174 4.435426 14 H 4.490704 3.693254 3.070970 3.804742 4.659500 15 H 2.642803 4.298314 3.080495 3.075129 2.456019 16 H 3.206321 5.382802 3.851010 2.516590 3.526651 11 12 13 14 15 11 H 0.000000 12 H 6.441300 0.000000 13 H 4.596164 3.485346 0.000000 14 H 5.429518 2.430520 1.751575 0.000000 15 H 3.713500 3.768294 3.050421 2.534319 0.000000 16 H 4.105793 4.556961 2.515171 2.419101 1.754464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537816 -0.683590 0.181439 2 6 0 1.352503 -0.402231 -0.317071 3 6 0 0.702953 0.958097 -0.262547 4 6 0 -0.659604 0.916465 0.482110 5 6 0 -1.696792 0.135360 -0.287284 6 6 0 -2.276309 -0.969480 0.132925 7 1 0 2.954682 -1.671240 0.125516 8 1 0 0.772743 -1.174268 -0.789965 9 1 0 -1.954776 0.539117 -1.252134 10 1 0 -2.044666 -1.401670 1.088975 11 1 0 -3.007862 -1.485769 -0.459167 12 1 0 3.142941 0.061333 0.665310 13 1 0 0.536052 1.325778 -1.271942 14 1 0 1.362918 1.659568 0.235669 15 1 0 -0.515358 0.483020 1.464729 16 1 0 -1.010071 1.936409 0.615575 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081483 1.9300467 1.6595238 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6627058100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661204 A.U. after 8 cycles Convg = 0.6105D-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 -0.000022076 0.000001898 0.000010184 2 6 -0.000005540 0.000010009 -0.000002459 3 6 0.000043134 0.000000183 0.000005241 4 6 -0.000036557 -0.000014738 0.000013096 5 6 0.000011120 0.000033487 0.000010692 6 6 0.000002891 0.000003135 -0.000015129 7 1 0.000000125 -0.000003895 -0.000003079 8 1 0.000004827 0.000000910 -0.000006187 9 1 0.000000619 -0.000008216 -0.000002102 10 1 -0.000006298 -0.000003172 0.000002633 11 1 -0.000003515 -0.000002681 -0.000000029 12 1 0.000006370 -0.000007295 -0.000007967 13 1 -0.000009652 0.000002609 0.000005850 14 1 0.000004510 -0.000006212 -0.000006495 15 1 0.000005733 -0.000005356 -0.000007823 16 1 0.000004308 -0.000000667 0.000003575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043134 RMS 0.000011844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000031206 RMS 0.000008581 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.24D-07 DEPred=-2.39D-07 R= 9.40D-01 Trust test= 9.40D-01 RLast= 5.81D-03 DXMaxT set to 4.28D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00210 0.00357 0.00637 0.01715 0.01795 Eigenvalues --- 0.03188 0.03192 0.03205 0.03513 0.04249 Eigenvalues --- 0.05053 0.05439 0.05521 0.09107 0.09283 Eigenvalues --- 0.12475 0.12796 0.15918 0.15999 0.16000 Eigenvalues --- 0.16005 0.16037 0.16188 0.20589 0.22034 Eigenvalues --- 0.22417 0.23509 0.27476 0.31545 0.31978 Eigenvalues --- 0.35218 0.35316 0.35499 0.35992 0.36329 Eigenvalues --- 0.36672 0.36682 0.36792 0.36815 0.36948 Eigenvalues --- 0.62814 0.64733 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.25306976D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.06708 -0.02753 -0.09605 0.04093 0.01557 Iteration 1 RMS(Cart)= 0.00028446 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48744 0.00002 0.00002 -0.00002 0.00001 2.48745 R2 2.02858 0.00000 0.00000 0.00000 0.00001 2.02859 R3 2.03110 0.00000 0.00005 -0.00006 -0.00001 2.03109 R4 2.85053 0.00000 0.00002 -0.00001 0.00002 2.85055 R5 2.03160 0.00000 0.00002 -0.00002 0.00000 2.03160 R6 2.93535 -0.00002 -0.00002 -0.00008 -0.00010 2.93525 R7 2.05444 0.00001 0.00002 -0.00002 0.00000 2.05444 R8 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R9 2.85208 -0.00001 0.00001 -0.00003 -0.00002 2.85206 R10 2.04774 0.00001 0.00001 0.00001 0.00003 2.04776 R11 2.05357 0.00000 -0.00001 0.00001 0.00000 2.05358 R12 2.48776 0.00000 0.00000 0.00000 0.00001 2.48777 R13 2.03574 -0.00001 0.00001 -0.00003 -0.00002 2.03572 R14 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R15 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 A1 2.12542 0.00000 -0.00003 0.00002 -0.00001 2.12540 A2 2.12861 0.00000 0.00004 -0.00002 0.00002 2.12863 A3 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 A4 2.17345 0.00002 0.00005 0.00002 0.00006 2.17352 A5 2.09289 0.00000 -0.00001 -0.00002 -0.00003 2.09286 A6 2.01672 -0.00001 -0.00003 0.00000 -0.00003 2.01669 A7 1.95076 0.00001 0.00000 0.00004 0.00004 1.95080 A8 1.91510 -0.00001 0.00006 -0.00009 -0.00003 1.91507 A9 1.91549 0.00000 -0.00005 -0.00001 -0.00006 1.91544 A10 1.89600 0.00001 0.00012 0.00004 0.00015 1.89615 A11 1.90811 -0.00001 -0.00012 0.00000 -0.00012 1.90799 A12 1.87679 0.00000 -0.00001 0.00002 0.00001 1.87680 A13 1.95229 0.00003 0.00010 0.00008 0.00018 1.95246 A14 1.90569 0.00000 -0.00006 0.00004 -0.00001 1.90567 A15 1.89296 0.00000 0.00001 -0.00001 0.00000 1.89296 A16 1.92488 -0.00001 -0.00002 -0.00006 -0.00007 1.92481 A17 1.90363 -0.00001 -0.00002 -0.00005 -0.00007 1.90356 A18 1.88282 0.00000 -0.00002 0.00000 -0.00002 1.88280 A19 2.18235 -0.00003 -0.00006 -0.00010 -0.00016 2.18219 A20 2.01217 0.00002 0.00005 0.00008 0.00013 2.01230 A21 2.08864 0.00001 0.00001 0.00002 0.00004 2.08868 A22 2.12550 0.00000 -0.00001 -0.00001 -0.00002 2.12547 A23 2.12655 0.00000 0.00001 0.00002 0.00003 2.12658 A24 2.03113 0.00000 0.00000 0.00000 0.00000 2.03113 D1 3.13181 0.00000 0.00007 -0.00026 -0.00019 3.13162 D2 0.00719 0.00000 0.00013 -0.00022 -0.00009 0.00710 D3 -0.01155 0.00001 0.00006 0.00014 0.00020 -0.01135 D4 -3.13617 0.00001 0.00012 0.00018 0.00030 -3.13588 D5 -2.10932 0.00001 0.00026 -0.00012 0.00014 -2.10918 D6 2.06940 0.00000 0.00007 -0.00013 -0.00006 2.06934 D7 0.01070 0.00000 0.00008 -0.00009 -0.00002 0.01069 D8 1.01597 0.00001 0.00020 -0.00015 0.00005 1.01602 D9 -1.08849 -0.00001 0.00001 -0.00016 -0.00015 -1.08865 D10 3.13600 0.00000 0.00001 -0.00013 -0.00011 3.13589 D11 -1.18127 0.00000 -0.00007 -0.00002 -0.00009 -1.18136 D12 0.95423 0.00000 -0.00007 -0.00001 -0.00008 0.95415 D13 3.00171 0.00000 -0.00012 0.00001 -0.00011 3.00160 D14 0.93430 0.00000 0.00008 -0.00008 0.00000 0.93430 D15 3.06980 0.00000 0.00009 -0.00007 0.00002 3.06981 D16 -1.16591 0.00000 0.00004 -0.00006 -0.00002 -1.16592 D17 2.97763 0.00000 0.00007 -0.00004 0.00003 2.97766 D18 -1.17006 0.00000 0.00008 -0.00003 0.00005 -1.17001 D19 0.87742 0.00000 0.00003 -0.00001 0.00001 0.87744 D20 2.04635 0.00000 -0.00014 -0.00028 -0.00042 2.04593 D21 -1.08962 0.00000 -0.00013 -0.00015 -0.00028 -1.08990 D22 -0.07815 -0.00001 -0.00012 -0.00035 -0.00047 -0.07861 D23 3.06908 -0.00001 -0.00012 -0.00022 -0.00033 3.06874 D24 -2.14287 0.00000 -0.00007 -0.00028 -0.00036 -2.14323 D25 1.00435 0.00000 -0.00007 -0.00015 -0.00022 1.00413 D26 0.00591 0.00000 0.00001 -0.00013 -0.00013 0.00578 D27 -3.13909 0.00000 -0.00001 0.00016 0.00016 -3.13893 D28 -3.14154 -0.00001 0.00000 -0.00027 -0.00027 3.14138 D29 -0.00335 0.00000 -0.00001 0.00003 0.00002 -0.00333 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.955451D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0748 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0751 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0872 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5093 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0836 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0867 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3165 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0773 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0745 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,7) 121.7773 -DE/DX = 0.0 ! ! A2 A(2,1,12) 121.9604 -DE/DX = 0.0 ! ! A3 A(7,1,12) 116.2622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 124.5298 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9139 -DE/DX = 0.0 ! ! A6 A(3,2,8) 115.5498 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7702 -DE/DX = 0.0 ! ! A8 A(2,3,13) 109.7272 -DE/DX = 0.0 ! ! A9 A(2,3,14) 109.7496 -DE/DX = 0.0 ! ! A10 A(4,3,13) 108.6328 -DE/DX = 0.0 ! ! A11 A(4,3,14) 109.3267 -DE/DX = 0.0 ! ! A12 A(13,3,14) 107.5323 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.8578 -DE/DX = 0.0 ! ! A14 A(3,4,15) 109.188 -DE/DX = 0.0 ! ! A15 A(3,4,16) 108.4587 -DE/DX = 0.0 ! ! A16 A(5,4,15) 110.2877 -DE/DX = 0.0 ! ! A17 A(5,4,16) 109.0702 -DE/DX = 0.0 ! ! A18 A(15,4,16) 107.8777 -DE/DX = 0.0 ! ! A19 A(4,5,6) 125.0397 -DE/DX = 0.0 ! ! A20 A(4,5,9) 115.2891 -DE/DX = 0.0 ! ! A21 A(6,5,9) 119.6704 -DE/DX = 0.0 ! ! A22 A(5,6,10) 121.782 -DE/DX = 0.0 ! ! A23 A(5,6,11) 121.8423 -DE/DX = 0.0 ! ! A24 A(10,6,11) 116.3755 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 179.4396 -DE/DX = 0.0 ! ! D2 D(7,1,2,8) 0.4117 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -0.6617 -DE/DX = 0.0 ! ! D4 D(12,1,2,8) -179.6896 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -120.8551 -DE/DX = 0.0 ! ! D6 D(1,2,3,13) 118.5677 -DE/DX = 0.0 ! ! D7 D(1,2,3,14) 0.6133 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 58.211 -DE/DX = 0.0 ! ! D9 D(8,2,3,13) -62.3662 -DE/DX = 0.0 ! ! D10 D(8,2,3,14) 179.6794 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -67.6819 -DE/DX = 0.0 ! ! D12 D(2,3,4,15) 54.6732 -DE/DX = 0.0 ! ! D13 D(2,3,4,16) 171.9851 -DE/DX = 0.0 ! ! D14 D(13,3,4,5) 53.5315 -DE/DX = 0.0 ! ! D15 D(13,3,4,15) 175.8866 -DE/DX = 0.0 ! ! D16 D(13,3,4,16) -66.8016 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 170.6057 -DE/DX = 0.0 ! ! D18 D(14,3,4,15) -67.0393 -DE/DX = 0.0 ! ! D19 D(14,3,4,16) 50.2726 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 117.2472 -DE/DX = 0.0 ! ! D21 D(3,4,5,9) -62.4304 -DE/DX = 0.0 ! ! D22 D(15,4,5,6) -4.4774 -DE/DX = 0.0 ! ! D23 D(15,4,5,9) 175.8451 -DE/DX = 0.0 ! ! D24 D(16,4,5,6) -122.7774 -DE/DX = 0.0 ! ! D25 D(16,4,5,9) 57.5451 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.3387 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) -179.8564 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) 180.0031 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -0.192 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.511795 -0.735683 -0.324929 2 6 0 -1.374786 -0.384023 0.237377 3 6 0 -0.730657 0.971824 0.088532 4 6 0 0.690510 0.869693 -0.530064 5 6 0 1.662904 0.192620 0.404747 6 6 0 2.282300 -0.942633 0.158505 7 1 0 -2.926314 -1.717482 -0.196089 8 1 0 -0.832990 -1.091212 0.839151 9 1 0 1.835604 0.702873 1.337660 10 1 0 2.135257 -1.479797 -0.760359 11 1 0 2.963752 -1.380374 0.862993 12 1 0 -3.077778 -0.057018 -0.936726 13 1 0 -0.652293 1.449711 1.061880 14 1 0 -1.349814 1.604919 -0.537304 15 1 0 0.632813 0.329696 -1.467772 16 1 0 1.045285 1.874154 -0.744820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316299 0.000000 3 C 2.501795 1.508436 0.000000 4 C 3.588045 2.534999 1.553321 0.000000 5 C 4.338466 3.096464 2.536983 1.509255 0.000000 6 C 4.822850 3.700344 3.570427 2.508476 1.316467 7 H 1.073479 2.091231 3.483430 4.459421 5.007037 8 H 2.073613 1.075077 2.197730 2.835657 2.840144 9 H 4.871707 3.563505 2.866767 2.197149 1.077270 10 H 4.726351 3.810065 3.865814 2.767748 2.092264 11 H 5.639894 4.495222 4.447616 3.488702 2.092010 12 H 1.074811 2.094190 2.760189 3.901815 4.933146 13 H 3.186995 2.136442 1.087163 2.161903 2.715186 14 H 2.621777 2.134630 1.084359 2.168763 3.458109 15 H 3.511365 2.728989 2.166440 1.083615 2.141543 16 H 4.431746 3.452654 2.159316 1.086704 2.128501 6 7 8 9 10 6 C 0.000000 7 H 5.277858 0.000000 8 H 3.192238 2.417838 0.000000 9 H 2.073074 5.557551 3.254020 0.000000 10 H 1.074467 5.098470 3.394100 3.042289 0.000000 11 H 1.073451 5.994012 3.807812 2.416184 1.825257 12 H 5.542046 1.824453 3.043414 5.467320 5.406582 13 H 3.892458 4.096923 2.557059 2.612174 4.435426 14 H 4.490704 3.693254 3.070970 3.804742 4.659500 15 H 2.642803 4.298314 3.080495 3.075129 2.456019 16 H 3.206321 5.382802 3.851010 2.516590 3.526651 11 12 13 14 15 11 H 0.000000 12 H 6.441300 0.000000 13 H 4.596164 3.485346 0.000000 14 H 5.429518 2.430520 1.751575 0.000000 15 H 3.713500 3.768294 3.050421 2.534319 0.000000 16 H 4.105793 4.556961 2.515171 2.419101 1.754464 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.537816 -0.683590 0.181439 2 6 0 1.352503 -0.402231 -0.317071 3 6 0 0.702953 0.958097 -0.262547 4 6 0 -0.659604 0.916465 0.482110 5 6 0 -1.696792 0.135360 -0.287284 6 6 0 -2.276309 -0.969480 0.132925 7 1 0 2.954682 -1.671240 0.125516 8 1 0 0.772743 -1.174268 -0.789965 9 1 0 -1.954776 0.539117 -1.252134 10 1 0 -2.044666 -1.401670 1.088975 11 1 0 -3.007862 -1.485769 -0.459167 12 1 0 3.142941 0.061333 0.665310 13 1 0 0.536052 1.325778 -1.271942 14 1 0 1.362918 1.659568 0.235669 15 1 0 -0.515358 0.483020 1.464729 16 1 0 -1.010071 1.936409 0.615575 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0081483 1.9300467 1.6595238 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59748 -0.54805 -0.52245 -0.50759 -0.47399 Alpha occ. eigenvalues -- -0.46480 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29150 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33290 0.35809 0.36383 0.37591 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43548 0.50524 0.52540 Alpha virt. eigenvalues -- 0.59831 0.60602 0.86675 0.87432 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01302 1.02700 1.04078 Alpha virt. eigenvalues -- 1.08674 1.10365 1.11576 1.11996 1.14076 Alpha virt. eigenvalues -- 1.17224 1.19477 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40007 1.40323 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53751 1.59656 1.63883 1.66020 Alpha virt. eigenvalues -- 1.73928 1.77059 2.01325 2.08159 2.33002 Alpha virt. eigenvalues -- 2.48419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195736 0.544561 -0.080375 0.000540 0.000198 0.000054 2 C 0.544561 5.290728 0.265653 -0.090472 -0.000169 0.000108 3 C -0.080375 0.265653 5.462604 0.248896 -0.091491 0.000616 4 C 0.000540 -0.090472 0.248896 5.455927 0.270149 -0.078861 5 C 0.000198 -0.000169 -0.091491 0.270149 5.288860 0.542004 6 C 0.000054 0.000108 0.000616 -0.078861 0.542004 5.195617 7 H 0.396779 -0.051774 0.002671 -0.000070 0.000001 0.000000 8 H -0.038964 0.394989 -0.039524 -0.001728 0.004261 0.001672 9 H 0.000000 0.000155 0.000035 -0.040649 0.397752 -0.041062 10 H 0.000004 0.000066 0.000001 -0.001784 -0.054376 0.399404 11 H 0.000000 0.000002 -0.000071 0.002578 -0.051583 0.395999 12 H 0.399801 -0.054823 -0.001840 0.000012 -0.000001 0.000000 13 H 0.000665 -0.048375 0.383736 -0.048731 -0.001456 0.000180 14 H 0.001973 -0.050598 0.393974 -0.037491 0.003524 -0.000048 15 H 0.000863 -0.000312 -0.041338 0.388718 -0.048849 0.001851 16 H -0.000026 0.004085 -0.044831 0.386850 -0.048688 0.001056 7 8 9 10 11 12 1 C 0.396779 -0.038964 0.000000 0.000004 0.000000 0.399801 2 C -0.051774 0.394989 0.000155 0.000066 0.000002 -0.054823 3 C 0.002671 -0.039524 0.000035 0.000001 -0.000071 -0.001840 4 C -0.000070 -0.001728 -0.040649 -0.001784 0.002578 0.000012 5 C 0.000001 0.004261 0.397752 -0.054376 -0.051583 -0.000001 6 C 0.000000 0.001672 -0.041062 0.399404 0.395999 0.000000 7 H 0.467843 -0.001940 0.000000 0.000000 0.000000 -0.021971 8 H -0.001940 0.441856 0.000078 0.000050 0.000035 0.002189 9 H 0.000000 0.000078 0.460438 0.002299 -0.002097 0.000000 10 H 0.000000 0.000050 0.002299 0.464954 -0.021369 0.000000 11 H 0.000000 0.000035 -0.002097 -0.021369 0.466342 0.000000 12 H -0.021971 0.002189 0.000000 0.000000 0.000000 0.472547 13 H -0.000066 -0.000048 0.001983 0.000006 0.000000 0.000083 14 H 0.000058 0.002172 -0.000037 0.000000 0.000001 0.002396 15 H -0.000011 0.000339 0.002209 0.002246 0.000054 0.000046 16 H 0.000001 0.000020 -0.000652 0.000055 -0.000063 -0.000001 13 14 15 16 1 C 0.000665 0.001973 0.000863 -0.000026 2 C -0.048375 -0.050598 -0.000312 0.004085 3 C 0.383736 0.393974 -0.041338 -0.044831 4 C -0.048731 -0.037491 0.388718 0.386850 5 C -0.001456 0.003524 -0.048849 -0.048688 6 C 0.000180 -0.000048 0.001851 0.001056 7 H -0.000066 0.000058 -0.000011 0.000001 8 H -0.000048 0.002172 0.000339 0.000020 9 H 0.001983 -0.000037 0.002209 -0.000652 10 H 0.000006 0.000000 0.002246 0.000055 11 H 0.000000 0.000001 0.000054 -0.000063 12 H 0.000083 0.002396 0.000046 -0.000001 13 H 0.514289 -0.023285 0.003158 -0.000457 14 H -0.023285 0.491636 -0.000744 -0.002190 15 H 0.003158 -0.000744 0.489415 -0.021917 16 H -0.000457 -0.002190 -0.021917 0.503804 Mulliken atomic charges: 1 1 C -0.421808 2 C -0.203825 3 C -0.458715 4 C -0.453885 5 C -0.210137 6 C -0.418590 7 H 0.208479 8 H 0.234544 9 H 0.219548 10 H 0.208445 11 H 0.210171 12 H 0.201563 13 H 0.218318 14 H 0.218662 15 H 0.224273 16 H 0.222955 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011765 2 C 0.030719 3 C -0.021735 4 C -0.006657 5 C 0.009412 6 C 0.000026 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2970 Z= -0.0517 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4390 ZZ= -39.2179 XY= 0.8916 XZ= 2.0990 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1467 YY= 1.4628 ZZ= -0.3161 XY= 0.8916 XZ= 2.0990 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7532 YYY= -0.4700 ZZZ= -0.0857 XYY= 0.1334 XXY= -4.9298 XXZ= 1.0572 XZZ= -4.0109 YZZ= 0.8142 YYZ= 0.1325 XYZ= 1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8763 YYYY= -212.8753 ZZZZ= -90.0065 XXXY= 11.2453 XXXZ= 30.2646 YYYX= -2.8106 YYYZ= 1.4254 ZZZX= 2.5736 ZZZY= -2.9700 XXYY= -148.5356 XXZZ= -145.8800 YYZZ= -50.9586 XXYZ= 1.2975 YYXZ= -0.0224 ZZXY= 3.3584 N-N= 2.176627058100D+02 E-N=-9.735421244397D+02 KE= 2.312809771851D+02 1|1|UNPC-CHWS-121|FOpt|RHF|3-21G|C6H10|CMA209|07-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||irc_last_pt (boat)||0,1|C,-2.5117952063,-0.73 56825869,-0.3249287005|C,-1.3747858947,-0.3840234077,0.2373774026|C,-0 .7306570918,0.9718236312,0.0885318807|C,0.6905098997,0.8696931683,-0.5 30064179|C,1.6629036922,0.1926197787,0.4047472867|C,2.2822999492,-0.94 2633315,0.1585053797|H,-2.926314145,-1.7174824661,-0.1960888044|H,-0.8 329897972,-1.0912122039,0.8391511121|H,1.8356041673,0.7028734438,1.337 6597286|H,2.1352565379,-1.4797966632,-0.7603592809|H,2.9637524772,-1.3 803739,0.8629934174|H,-3.0777775912,-0.0570176619,-0.9367257768|H,-0.6 522925464,1.4497112765,1.0618797154|H,-1.3498141524,1.6049185304,-0.53 73039419|H,0.6328130967,0.3296955637,-1.4677720102|H,1.0452846046,1.87 41538123,-0.7448202294||Version=EM64W-G09RevC.01|State=1-A|HF=-231.692 6612|RMSD=6.105e-009|RMSF=1.184e-005|Dipole=0.059826,0.119284,0.012576 4|Quadrupole=-1.1048915,1.0830438,0.0218477,-0.5159834,1.551267,-0.044 2313|PG=C01 [X(C6H10)]||@ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 15:24:16 2013.