Entering Link 1 = C:\G09W\l1.exe PID= 3756. 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 06-Dec-2012 ****************************************** %chk=H:\yr 3\computational lab\Module_3\cope rearrangement\transition structures \chair\Chair_TS_IRC_calc_improvement_1st_method.chk --------------- # opt rhf/3-21g --------------- 1/18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.51901 -0.07687 0.27773 H 1.61509 -0.10938 1.3503 C 2.06624 -1.02301 -0.45492 H 2.61342 -1.83465 -0.01461 H 1.98707 -1.0281 -1.52695 C 0.73076 1.08962 -0.26236 H 0.72595 1.06611 -1.34698 H 1.2068 2.01769 0.04279 C -1.51904 -0.07633 -0.27773 H -1.61513 -0.1088 -1.35031 C -2.0666 -1.02228 0.45491 H -2.61407 -1.83373 0.01459 H -1.98744 -1.02741 1.52694 C -0.73037 1.08987 0.26237 H -0.72557 1.06636 1.34699 H -1.20608 2.01812 -0.04277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,6) 1.5079 estimate D2E/DX2 ! ! R4 R(3,4) 1.0733 estimate D2E/DX2 ! ! R5 R(3,5) 1.075 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,14) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.2484 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0449 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8254 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8742 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.0988 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.3343 estimate D2E/DX2 ! ! A9 A(1,6,14) 111.7809 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.5276 estimate D2E/DX2 ! ! A11 A(7,6,14) 109.4956 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.4945 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7052 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2484 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0449 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8254 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8742 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3 estimate D2E/DX2 ! ! A19 A(6,14,9) 111.7809 estimate D2E/DX2 ! ! A20 A(6,14,15) 109.4956 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.4945 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.0988 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.3343 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5276 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.1322 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.6329 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.6638 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.1014 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 177.3515 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 59.4306 estimate D2E/DX2 ! ! D7 D(2,1,6,14) -60.7163 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -3.0983 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -121.0192 estimate D2E/DX2 ! ! D10 D(3,1,6,14) 118.8339 estimate D2E/DX2 ! ! D11 D(1,6,14,9) -67.1914 estimate D2E/DX2 ! ! D12 D(1,6,14,15) 55.0869 estimate D2E/DX2 ! ! D13 D(1,6,14,16) 172.1711 estimate D2E/DX2 ! ! D14 D(7,6,14,9) 55.0869 estimate D2E/DX2 ! ! D15 D(7,6,14,15) 177.3651 estimate D2E/DX2 ! ! D16 D(7,6,14,16) -65.5507 estimate D2E/DX2 ! ! D17 D(8,6,14,9) 172.1711 estimate D2E/DX2 ! ! D18 D(8,6,14,15) -65.5507 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 51.5336 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1322 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.6329 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -179.6638 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 0.1014 estimate D2E/DX2 ! ! D24 D(10,9,14,6) -60.7163 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 177.3515 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 59.4306 estimate D2E/DX2 ! ! D27 D(11,9,14,6) 118.8339 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -3.0983 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -121.0192 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 1.519011 -0.076874 0.277729 2 1 0 1.615088 -0.109385 1.350304 3 6 0 2.066243 -1.023005 -0.454919 4 1 0 2.613420 -1.834650 -0.014607 5 1 0 1.987072 -1.028100 -1.526946 6 6 0 0.730758 1.089618 -0.262356 7 1 0 0.725949 1.066110 -1.346977 8 1 0 1.206796 2.017690 0.042792 9 6 0 -1.519038 -0.076333 -0.277730 10 1 0 -1.615127 -0.108801 -1.350305 11 6 0 -2.066605 -1.022278 0.454910 12 1 0 -2.614070 -1.833725 0.014591 13 1 0 -1.987435 -1.027410 1.526937 14 6 0 -0.730372 1.089874 0.262365 15 1 0 -0.725572 1.066356 1.346987 16 1 0 -1.206081 2.018117 -0.042775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.315827 2.072938 0.000000 4 H 2.091165 2.415821 1.073334 0.000000 5 H 2.093027 3.043185 1.074958 1.824830 0.000000 6 C 1.507892 2.195522 2.506746 3.486709 2.768075 7 H 2.138932 3.073709 2.637529 3.708392 2.451231 8 H 2.130697 2.529968 3.198780 4.101513 3.514220 9 C 3.088410 3.531902 3.712388 4.498680 3.841771 10 H 3.531902 4.210413 3.897431 4.758493 3.721847 11 C 3.712388 3.897431 4.231810 4.773157 4.512214 12 H 4.498680 4.758493 4.773157 5.227571 4.918929 13 H 3.841771 3.721847 4.512214 4.918929 5.012275 14 C 2.534021 2.850091 3.577683 4.450900 3.882261 15 H 2.736501 2.619363 3.925114 4.628028 4.472657 16 H 3.452222 3.798148 4.486245 5.425238 4.656010 6 7 8 9 10 6 C 0.000000 7 H 1.084887 0.000000 8 H 1.086758 1.751621 0.000000 9 C 2.534021 2.736501 3.452222 0.000000 10 H 2.850091 2.619363 3.798148 1.077360 0.000000 11 C 3.577683 3.925114 4.486245 1.315827 2.072938 12 H 4.450900 4.628028 5.425238 2.091165 2.415821 13 H 3.882261 4.472657 4.656010 2.093027 3.043185 14 C 1.552493 2.170581 2.159091 1.507892 2.195522 15 H 2.170581 3.060123 2.517936 2.138932 3.073709 16 H 2.159091 2.517936 2.414394 2.130697 2.529968 11 12 13 14 15 11 C 0.000000 12 H 1.073334 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768075 0.000000 15 H 2.637529 3.708392 2.451231 1.084887 0.000000 16 H 3.198780 4.101513 3.514220 1.086758 1.751621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.491605 1.463863 -0.079043 2 1 0 1.566916 1.405940 -0.111533 3 6 0 -0.155448 2.110187 -1.025081 4 1 0 0.358448 2.589091 -1.836627 5 1 0 -1.227804 2.184771 -1.030194 6 6 0 -0.155448 0.760522 1.087307 7 1 0 -1.229660 0.910508 1.063794 8 1 0 0.214466 1.187994 2.015464 9 6 0 -0.491605 -1.463863 -0.079043 10 1 0 -1.566916 -1.405940 -0.111533 11 6 0 0.155448 -2.110187 -1.025081 12 1 0 -0.358448 -2.589091 -1.836627 13 1 0 1.227804 -2.184771 -1.030194 14 6 0 0.155448 -0.760522 1.087307 15 1 0 1.229660 -0.910508 1.063794 16 1 0 -0.214466 -1.187994 2.015464 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326388 2.2748405 1.8233939 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2355970246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691578791 A.U. after 11 cycles Convg = 0.4440D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36339 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84928 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.548311 -0.051179 -0.054759 0.268845 2 H 0.398272 0.462423 -0.040426 -0.002170 0.002328 -0.041344 3 C 0.548311 -0.040426 5.185862 0.396277 0.399826 -0.078620 4 H -0.051179 -0.002170 0.396277 0.467699 -0.021811 0.002621 5 H -0.054759 0.002328 0.399826 -0.021811 0.471516 -0.002003 6 C 0.268845 -0.041344 -0.078620 0.002621 -0.002003 5.459646 7 H -0.049950 0.002264 0.001887 0.000054 0.002350 0.391173 8 H -0.048455 -0.000441 0.000915 -0.000063 0.000067 0.387635 9 C 0.001074 0.000144 0.000818 0.000007 0.000060 -0.091709 10 H 0.000144 0.000013 0.000025 0.000000 0.000032 -0.000211 11 C 0.000818 0.000025 -0.000011 0.000009 0.000002 0.000742 12 H 0.000007 0.000000 0.000009 0.000000 0.000000 -0.000071 13 H 0.000060 0.000032 0.000002 0.000000 0.000000 -0.000006 14 C -0.091709 -0.000211 0.000742 -0.000071 -0.000006 0.246644 15 H -0.001501 0.001932 0.000118 0.000000 0.000006 -0.041275 16 H 0.003914 -0.000032 -0.000048 0.000001 0.000000 -0.044728 7 8 9 10 11 12 1 C -0.049950 -0.048455 0.001074 0.000144 0.000818 0.000007 2 H 0.002264 -0.000441 0.000144 0.000013 0.000025 0.000000 3 C 0.001887 0.000915 0.000818 0.000025 -0.000011 0.000009 4 H 0.000054 -0.000063 0.000007 0.000000 0.000009 0.000000 5 H 0.002350 0.000067 0.000060 0.000032 0.000002 0.000000 6 C 0.391173 0.387635 -0.091709 -0.000211 0.000742 -0.000071 7 H 0.500305 -0.023300 -0.001501 0.001932 0.000118 0.000000 8 H -0.023300 0.504489 0.003914 -0.000032 -0.000048 0.000001 9 C -0.001501 0.003914 5.267896 0.398272 0.548311 -0.051179 10 H 0.001932 -0.000032 0.398272 0.462423 -0.040426 -0.002170 11 C 0.000118 -0.000048 0.548311 -0.040426 5.185862 0.396277 12 H 0.000000 0.000001 -0.051179 -0.002170 0.396277 0.467699 13 H 0.000006 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.041275 -0.044728 0.268845 -0.041344 -0.078620 0.002621 15 H 0.002894 -0.000989 -0.049950 0.002264 0.001887 0.000054 16 H -0.000989 -0.001539 -0.048455 -0.000441 0.000915 -0.000063 13 14 15 16 1 C 0.000060 -0.091709 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C 0.000002 0.000742 0.000118 -0.000048 4 H 0.000000 -0.000071 0.000000 0.000001 5 H 0.000000 -0.000006 0.000006 0.000000 6 C -0.000006 0.246644 -0.041275 -0.044728 7 H 0.000006 -0.041275 0.002894 -0.000989 8 H 0.000000 -0.044728 -0.000989 -0.001539 9 C -0.054759 0.268845 -0.049950 -0.048455 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078620 0.001887 0.000915 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471516 -0.002003 0.002350 0.000067 14 C -0.002003 5.459646 0.391173 0.387635 15 H 0.002350 0.391173 0.500305 -0.023300 16 H 0.000067 0.387635 -0.023300 0.504489 Mulliken atomic charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.415687 4 H 0.208624 5 H 0.202393 6 C -0.457339 7 H 0.214034 8 H 0.222574 9 C -0.191790 10 H 0.217192 11 C -0.415687 12 H 0.208624 13 H 0.202393 14 C -0.457339 15 H 0.214034 16 H 0.222574 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004670 6 C -0.020731 9 C 0.025401 11 C -0.004670 14 C -0.020731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 723.6976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2692 YY= -41.9995 ZZ= -38.1959 XY= -0.2296 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5523 YY= -3.1780 ZZ= 0.6256 XY= -0.2296 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8839 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9472 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.7104 XYZ= -0.0223 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.8627 YYYY= -688.2662 ZZZZ= -258.8029 XXXY= -7.9266 XXXZ= 0.0000 YYYX= -10.0286 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.6899 XXZZ= -61.1631 YYZZ= -133.5855 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.3564 N-N= 2.192355970246D+02 E-N=-9.767324837515D+02 KE= 2.312753274979D+02 Symmetry A KE= 1.166859159348D+02 Symmetry B KE= 1.145894115631D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000154571 -0.000370348 -0.000099153 2 1 -0.000028314 -0.000063966 -0.000328673 3 6 0.000027730 0.000378146 -0.000027461 4 1 0.000012385 0.000007918 -0.000029093 5 1 0.000039668 0.000076261 0.000340095 6 6 0.000016915 0.000000183 0.000031409 7 1 0.000009135 0.000001691 0.000039897 8 1 -0.000015131 -0.000029923 0.000000423 9 6 -0.000154702 -0.000370294 0.000099150 10 1 0.000028292 -0.000063979 0.000328673 11 6 -0.000027596 0.000378155 0.000027464 12 1 -0.000012382 0.000007922 0.000029093 13 1 -0.000039641 0.000076278 -0.000340095 14 6 -0.000016915 0.000000189 -0.000031409 15 1 -0.000009135 0.000001695 -0.000039897 16 1 0.000015121 -0.000029928 -0.000000423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378155 RMS 0.000152276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000772619 RMS 0.000213848 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 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23257260D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651302 RMS(Int)= 0.00022605 Iteration 2 RMS(Cart)= 0.00033104 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 8.50D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R5 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93379 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R13 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A5 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A7 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95095 0.00077 0.00000 0.00386 0.00386 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A17 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95095 0.00077 0.00000 0.00386 0.00386 1.95480 A20 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A21 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D2 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D3 -3.13572 -0.00007 0.00000 -0.00373 -0.00372 -3.13945 D4 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D5 3.09537 -0.00005 0.00000 0.01451 0.01451 3.10988 D6 1.03726 0.00011 0.00000 0.01637 0.01637 1.05363 D7 -1.05970 0.00016 0.00000 0.01757 0.01757 -1.04213 D8 -0.05408 0.00006 0.00000 0.02082 0.02082 -0.03326 D9 -2.11218 0.00022 0.00000 0.02267 0.02267 -2.08951 D10 2.07404 0.00027 0.00000 0.02388 0.02388 2.09792 D11 -1.17271 0.00001 0.00000 0.01510 0.01510 -1.15761 D12 0.96145 0.00009 0.00000 0.01731 0.01731 0.97875 D13 3.00495 -0.00003 0.00000 0.01554 0.01554 3.02049 D14 0.96145 0.00009 0.00000 0.01731 0.01731 0.97875 D15 3.09561 0.00018 0.00000 0.01951 0.01952 3.11512 D16 -1.14407 0.00006 0.00000 0.01775 0.01775 -1.12633 D17 3.00495 -0.00003 0.00000 0.01554 0.01554 3.02049 D18 -1.14407 0.00006 0.00000 0.01775 0.01775 -1.12633 D19 0.89943 -0.00006 0.00000 0.01598 0.01598 0.91541 D20 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D21 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D22 -3.13572 -0.00007 0.00000 -0.00373 -0.00372 -3.13945 D23 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D24 -1.05970 0.00016 0.00000 0.01757 0.01757 -1.04213 D25 3.09537 -0.00005 0.00000 0.01451 0.01451 3.10988 D26 1.03726 0.00011 0.00000 0.01637 0.01637 1.05363 D27 2.07404 0.00027 0.00000 0.02388 0.02388 2.09792 D28 -0.05408 0.00006 0.00000 0.02082 0.02082 -0.03326 D29 -2.11218 0.00022 0.00000 0.02267 0.02267 -2.08951 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082563 0.001800 NO RMS Displacement 0.026451 0.001200 NO Predicted change in Energy=-2.635976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519904 -0.087063 0.272274 2 1 0 1.600074 -0.138075 1.344956 3 6 0 2.090172 -1.012532 -0.468465 4 1 0 2.638792 -1.826716 -0.034726 5 1 0 2.030762 -0.996275 -1.541161 6 6 0 0.731968 1.083474 -0.259619 7 1 0 0.732054 1.069947 -1.344362 8 1 0 1.207089 2.008629 0.055479 9 6 0 -1.519935 -0.086523 -0.272275 10 1 0 -1.600123 -0.137497 -1.344957 11 6 0 -2.090530 -1.011796 0.468456 12 1 0 -2.639438 -1.825782 0.034710 13 1 0 -2.031115 -0.995569 1.541152 14 6 0 -0.731584 1.083730 0.259629 15 1 0 -0.731675 1.070195 1.344372 16 1 0 -1.206378 2.009056 -0.055462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076883 0.000000 3 C 1.315443 2.072044 0.000000 4 H 2.091064 2.415360 1.073317 0.000000 5 H 2.091934 3.041656 1.074463 1.824467 0.000000 6 C 1.507949 2.195552 2.506306 3.486511 2.766689 7 H 2.138433 3.073306 2.635982 3.706947 2.448397 8 H 2.129971 2.534862 3.190887 4.094848 3.501020 9 C 3.088228 3.514619 3.732138 4.514389 3.878810 10 H 3.514619 4.180537 3.892582 4.747479 3.736217 11 C 3.732138 3.892582 4.284400 4.825326 4.585177 12 H 4.514389 4.747479 4.825326 5.278686 4.998222 13 H 3.878810 3.736217 4.585177 4.998222 5.098971 14 C 2.537739 2.847345 3.589811 4.462822 3.898695 15 H 2.749227 2.626208 3.948030 4.653391 4.497516 16 H 3.454525 3.800989 4.490858 5.431290 4.660300 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 H 1.086710 1.751096 0.000000 9 C 2.537739 2.749227 3.454525 0.000000 10 H 2.847345 2.626208 3.800989 1.076883 0.000000 11 C 3.589811 3.948030 4.490858 1.315443 2.072044 12 H 4.462822 4.653391 5.431290 2.091064 2.415360 13 H 3.898695 4.497516 4.660300 2.091934 3.041656 14 C 1.552934 2.171454 2.157677 1.507949 2.195552 15 H 2.171454 3.061338 2.510121 2.138433 3.073306 16 H 2.157677 2.510121 2.416016 2.129971 2.534862 11 12 13 14 15 11 C 0.000000 12 H 1.073317 0.000000 13 H 1.074463 1.824467 0.000000 14 C 2.506306 3.486511 2.766689 0.000000 15 H 2.635982 3.706947 2.448397 1.084827 0.000000 16 H 3.190887 4.094848 3.501020 1.086710 1.751096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263731 1.521425 -0.087959 2 1 0 1.335946 1.607629 -0.138952 3 6 0 -0.480196 2.087686 -1.013330 4 1 0 -0.049544 2.638878 -1.827416 5 1 0 -1.552542 2.022248 -0.997088 6 6 0 -0.263731 0.730306 1.082436 7 1 0 -1.348457 0.724300 1.068904 8 1 0 0.048690 1.207026 2.007676 9 6 0 -0.263731 -1.521425 -0.087959 10 1 0 -1.335946 -1.607629 -0.138952 11 6 0 0.480196 -2.087686 -1.013330 12 1 0 0.049544 -2.638878 -1.827416 13 1 0 1.552542 -2.022248 -0.997088 14 6 0 0.263731 -0.730306 1.082436 15 1 0 1.348457 -0.724300 1.068904 16 1 0 -0.048690 -1.207026 2.007676 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982785 2.2417189 1.8083465 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0090815755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691618462 A.U. after 12 cycles Convg = 0.4462D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000057836 0.000115109 0.000127471 2 1 -0.000208939 -0.000138973 0.000027472 3 6 0.000224775 0.000047160 -0.000103776 4 1 0.000017734 0.000027943 -0.000005481 5 1 -0.000064711 -0.000068261 -0.000060678 6 6 -0.000301734 -0.000002107 0.000120616 7 1 -0.000114872 -0.000047510 -0.000024279 8 1 0.000057837 0.000066718 -0.000017019 9 6 0.000057877 0.000115090 -0.000127470 10 1 0.000208890 -0.000139046 -0.000027473 11 6 -0.000224758 0.000047238 0.000103776 12 1 -0.000017724 0.000027949 0.000005482 13 1 0.000064687 -0.000068284 0.000060678 14 6 0.000301734 -0.000002213 -0.000120616 15 1 0.000114855 -0.000047551 0.000024278 16 1 -0.000057814 0.000066738 0.000017020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301734 RMS 0.000112447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000443484 RMS 0.000085302 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= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5691D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29578 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82177072D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04772 -1.04772 Iteration 1 RMS(Cart)= 0.05564621 RMS(Int)= 0.00120919 Iteration 2 RMS(Cart)= 0.00165880 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 3.02D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R4 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R5 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R13 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R14 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R15 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A2 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A5 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A6 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08924 A14 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A17 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A22 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D2 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D3 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D4 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D5 3.10988 0.00013 0.01521 0.03101 0.04622 -3.12709 D6 1.05363 0.00009 0.01715 0.02975 0.04690 1.10053 D7 -1.04213 0.00011 0.01841 0.02941 0.04782 -0.99431 D8 -0.03326 0.00011 0.02181 0.02774 0.04955 0.01630 D9 -2.08951 0.00008 0.02375 0.02649 0.05024 -2.03927 D10 2.09792 0.00009 0.02502 0.02614 0.05116 2.14908 D11 -1.15761 0.00006 0.01582 0.02526 0.04107 -1.11654 D12 0.97875 0.00004 0.01813 0.02391 0.04204 1.02079 D13 3.02049 0.00003 0.01628 0.02413 0.04041 3.06090 D14 0.97875 0.00004 0.01813 0.02391 0.04204 1.02079 D15 3.11512 0.00002 0.02045 0.02256 0.04301 -3.12506 D16 -1.12633 0.00001 0.01860 0.02278 0.04138 -1.08495 D17 3.02049 0.00003 0.01628 0.02413 0.04041 3.06090 D18 -1.12633 0.00001 0.01860 0.02278 0.04138 -1.08495 D19 0.91541 0.00000 0.01674 0.02300 0.03975 0.95516 D20 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D21 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D22 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D23 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D24 -1.04213 0.00011 0.01841 0.02941 0.04782 -0.99431 D25 3.10988 0.00013 0.01521 0.03101 0.04622 -3.12709 D26 1.05363 0.00009 0.01715 0.02975 0.04690 1.10053 D27 2.09792 0.00009 0.02502 0.02614 0.05116 2.14908 D28 -0.03326 0.00011 0.02181 0.02774 0.04955 0.01630 D29 -2.08951 0.00008 0.02375 0.02649 0.05024 -2.03927 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158970 0.001800 NO RMS Displacement 0.055372 0.001200 NO Predicted change in Energy=-3.712043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513445 -0.109040 0.259265 2 1 0 1.548436 -0.208662 1.330592 3 6 0 2.130220 -0.990347 -0.497801 4 1 0 2.673643 -1.815563 -0.078756 5 1 0 2.114885 -0.925828 -1.569967 6 6 0 0.733405 1.075158 -0.253450 7 1 0 0.742227 1.083614 -1.338232 8 1 0 1.209574 1.992037 0.084128 9 6 0 -1.513484 -0.108502 -0.259266 10 1 0 -1.548510 -0.208103 -1.330593 11 6 0 -2.130570 -0.989598 0.497792 12 1 0 -2.674286 -1.814617 0.078741 13 1 0 -2.115213 -0.925093 1.569959 14 6 0 -0.733024 1.075415 0.253459 15 1 0 -0.741844 1.083865 1.338241 16 1 0 -1.208869 1.992466 -0.084111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.315394 2.071840 0.000000 4 H 2.091061 2.415467 1.073260 0.000000 5 H 2.091641 3.041123 1.074215 1.824156 0.000000 6 C 1.507867 2.195827 2.505417 3.485873 2.765077 7 H 2.137568 3.072876 2.633280 3.704304 2.444534 8 H 2.130149 2.551780 3.175035 4.082628 3.474127 9 C 3.071022 3.451526 3.756478 4.525337 3.943478 10 H 3.451526 4.083256 3.852078 4.688027 3.740707 11 C 3.756478 3.852078 4.375562 4.908675 4.722667 12 H 4.525337 4.688027 4.908675 5.350247 5.142406 13 H 3.943478 3.740707 4.722667 5.142406 5.268099 14 C 2.539605 2.830924 3.609700 4.480346 3.929433 15 H 2.770115 2.629841 3.990257 4.698948 4.545045 16 H 3.456187 3.801194 4.496424 5.438291 4.666000 6 7 8 9 10 6 C 0.000000 7 H 1.084851 0.000000 8 H 1.086905 1.751215 0.000000 9 C 2.539605 2.770115 3.456187 0.000000 10 H 2.830924 2.629841 3.801194 1.076517 0.000000 11 C 3.609700 3.990257 4.496424 1.315394 2.071840 12 H 4.480346 4.698948 5.438291 2.091061 2.415467 13 H 3.929433 4.545045 4.666000 2.091641 3.041123 14 C 1.551570 2.170233 2.154659 1.507867 2.195827 15 H 2.170233 3.060388 2.491106 2.137568 3.072876 16 H 2.154659 2.491106 2.424288 2.130149 2.551780 11 12 13 14 15 11 C 0.000000 12 H 1.073260 0.000000 13 H 1.074215 1.824156 0.000000 14 C 2.505417 3.485873 2.765077 0.000000 15 H 2.633280 3.704304 2.444534 1.084851 0.000000 16 H 3.175035 4.082628 3.474127 1.086905 1.751215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255350 1.514130 -0.108176 2 1 0 1.326583 1.551909 -0.207788 3 6 0 -0.503305 2.129101 -0.989378 4 1 0 -0.085665 2.673752 -1.814495 5 1 0 -1.575428 2.110981 -0.924866 6 6 0 -0.255350 0.732557 1.075882 7 1 0 -1.340151 0.738571 1.084334 8 1 0 0.080991 1.209435 1.992847 9 6 0 -0.255350 -1.514130 -0.108176 10 1 0 -1.326583 -1.551909 -0.207788 11 6 0 0.503305 -2.129101 -0.989378 12 1 0 0.085665 -2.673752 -1.814495 13 1 0 1.575428 -2.110981 -0.924866 14 6 0 0.255350 -0.732557 1.075882 15 1 0 1.340151 -0.738571 1.084334 16 1 0 -0.080991 -1.209435 1.992847 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224579 2.1935136 1.7868415 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7654936438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691658994 A.U. after 10 cycles Convg = 0.5585D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000169460 0.000181359 0.000191192 2 1 -0.000112566 -0.000087478 0.000238681 3 6 0.000082317 -0.000240581 -0.000003174 4 1 0.000050465 0.000026998 0.000027492 5 1 0.000015601 -0.000020997 -0.000289485 6 6 -0.000289213 0.000158333 -0.000044218 7 1 -0.000027196 -0.000038822 -0.000059873 8 1 0.000168729 0.000021239 -0.000145439 9 6 0.000169525 0.000181300 -0.000191191 10 1 0.000112535 -0.000087516 -0.000238681 11 6 -0.000082402 -0.000240552 0.000003172 12 1 -0.000050456 0.000027016 -0.000027492 13 1 -0.000015609 -0.000020994 0.000289485 14 6 0.000289269 0.000158230 0.000044219 15 1 0.000027182 -0.000038832 0.000059873 16 1 -0.000168722 0.000021298 0.000145439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289485 RMS 0.000143645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546874 RMS 0.000157002 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= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2879D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29949 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40101 Eigenvalues --- 0.62983 0.67089 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00372264D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14485 -0.37621 0.23136 Iteration 1 RMS(Cart)= 0.00839372 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 3.43D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R5 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R13 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R15 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 A1 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A5 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A13 2.08924 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A17 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A22 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D2 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D3 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D4 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D5 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D6 1.10053 0.00008 0.00301 0.00976 0.01276 1.11329 D7 -0.99431 -0.00001 0.00286 0.00883 0.01170 -0.98261 D8 0.01630 0.00005 0.00236 0.00988 0.01224 0.02853 D9 -2.03927 0.00004 0.00203 0.01076 0.01279 -2.02648 D10 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D11 -1.11654 -0.00001 0.00246 -0.00796 -0.00551 -1.12205 D12 1.02079 -0.00007 0.00209 -0.00834 -0.00625 1.01454 D13 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D14 1.02079 -0.00007 0.00209 -0.00834 -0.00625 1.01454 D15 -3.12506 -0.00013 0.00171 -0.00871 -0.00700 -3.13206 D16 -1.08495 -0.00003 0.00189 -0.00820 -0.00631 -1.09126 D17 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D18 -1.08495 -0.00003 0.00189 -0.00820 -0.00631 -1.09126 D19 0.95516 0.00007 0.00206 -0.00768 -0.00562 0.94954 D20 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D21 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D22 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D23 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D24 -0.99431 -0.00001 0.00286 0.00883 0.01170 -0.98261 D25 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D26 1.10053 0.00008 0.00301 0.00976 0.01276 1.11329 D27 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D28 0.01630 0.00005 0.00236 0.00988 0.01224 0.02853 D29 -2.03927 0.00004 0.00203 0.01076 0.01279 -2.02648 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027235 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.932693D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513697 -0.110173 0.257262 2 1 0 1.542899 -0.213019 1.328678 3 6 0 2.138182 -0.986995 -0.499059 4 1 0 2.683574 -1.810485 -0.079130 5 1 0 2.129298 -0.919225 -1.571380 6 6 0 0.732184 1.072878 -0.256462 7 1 0 0.736904 1.077756 -1.341368 8 1 0 1.210482 1.990627 0.075886 9 6 0 -1.513736 -0.109635 -0.257263 10 1 0 -1.542974 -0.212461 -1.328680 11 6 0 -2.138531 -0.986242 0.499051 12 1 0 -2.684215 -1.809536 0.079114 13 1 0 -2.129623 -0.918485 1.571372 14 6 0 -0.731804 1.073135 0.256472 15 1 0 -0.736523 1.078005 1.341377 16 1 0 -1.209777 1.991056 -0.075869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.315606 2.072203 0.000000 4 H 2.091132 2.415567 1.073280 0.000000 5 H 2.092238 3.041863 1.074497 1.824384 0.000000 6 C 1.508073 2.196237 2.505745 3.486137 2.765756 7 H 2.137802 3.073251 2.633678 3.704687 2.445322 8 H 2.130304 2.556569 3.171344 4.079520 3.467701 9 C 3.070844 3.445128 3.763606 4.532332 3.956517 10 H 3.445128 4.072366 3.852153 4.688151 3.747532 11 C 3.763606 3.852153 4.391639 4.926090 4.744000 12 H 4.532332 4.688151 4.926090 5.370121 5.165915 13 H 3.956517 3.747532 4.744000 5.165915 5.292947 14 C 2.538207 2.824552 3.612725 4.482488 3.936552 15 H 2.765965 2.619669 3.989406 4.696624 4.548188 16 H 3.455929 3.795777 4.500745 5.441498 4.675009 6 7 8 9 10 6 C 0.000000 7 H 1.084927 0.000000 8 H 1.086962 1.751062 0.000000 9 C 2.538207 2.765965 3.455929 0.000000 10 H 2.824552 2.619669 3.795777 1.076737 0.000000 11 C 3.612725 3.989406 4.500745 1.315606 2.072203 12 H 4.482488 4.696624 5.441498 2.091132 2.415567 13 H 3.936552 4.548188 4.675009 2.092238 3.041863 14 C 1.551246 2.170304 2.155662 1.508073 2.196237 15 H 2.170304 3.060737 2.495029 2.137802 3.073251 16 H 2.155662 2.495029 2.425011 2.130304 2.556569 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074497 1.824384 0.000000 14 C 2.505745 3.486137 2.765756 0.000000 15 H 2.633678 3.704687 2.445322 1.084927 0.000000 16 H 3.171344 4.079520 3.467701 1.086962 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256726 1.513807 -0.109296 2 1 0 1.328133 1.543407 -0.212132 3 6 0 -0.499812 2.138180 -0.986011 4 1 0 -0.080072 2.683866 -1.809403 5 1 0 -1.572130 2.128904 -0.918247 6 6 0 -0.256726 0.731904 1.073614 7 1 0 -1.341634 0.736238 1.078489 8 1 0 0.075449 1.210156 1.991449 9 6 0 -0.256726 -1.513807 -0.109296 10 1 0 -1.328133 -1.543407 -0.212132 11 6 0 0.499812 -2.138180 -0.986011 12 1 0 0.080072 -2.683866 -1.809403 13 1 0 1.572130 -2.128904 -0.918247 14 6 0 0.256726 -0.731904 1.073614 15 1 0 1.341634 -0.736238 1.078489 16 1 0 -0.075449 -1.210156 1.991449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477743 2.1837432 1.7825010 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7038448152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691665669 A.U. after 9 cycles Convg = 0.7938D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000034007 -0.000024263 0.000008634 2 1 -0.000071131 -0.000028528 0.000064629 3 6 0.000119037 -0.000005894 0.000014588 4 1 -0.000019733 -0.000013459 0.000007864 5 1 -0.000047974 -0.000042448 -0.000073479 6 6 -0.000180699 0.000140364 0.000090379 7 1 -0.000035588 -0.000024392 -0.000001861 8 1 0.000072868 -0.000001346 -0.000049166 9 6 0.000033998 -0.000024275 -0.000008634 10 1 0.000071121 -0.000028553 -0.000064630 11 6 -0.000119039 -0.000005852 -0.000014588 12 1 0.000019728 -0.000013466 -0.000007864 13 1 0.000047959 -0.000042465 0.000073478 14 6 0.000180749 0.000140301 -0.000090378 15 1 0.000035580 -0.000024405 0.000001861 16 1 -0.000072868 -0.000001321 0.000049166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180749 RMS 0.000066627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266784 RMS 0.000073126 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= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3935D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12672 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21300 0.21965 Eigenvalues --- 0.22000 0.22616 0.28736 0.31563 0.31582 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61629581D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13763 0.00455 -0.47961 0.33743 Iteration 1 RMS(Cart)= 0.00230132 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 3.23D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R4 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R5 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R13 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R14 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A5 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A17 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D2 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D3 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D4 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D5 -3.11487 0.00006 0.00336 0.00056 0.00392 -3.11096 D6 1.11329 0.00003 0.00290 0.00103 0.00393 1.11722 D7 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D8 0.02853 0.00003 0.00171 0.00109 0.00280 0.03133 D9 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D10 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D11 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D12 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D13 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D14 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D15 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D16 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D17 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D18 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D19 0.94954 0.00004 -0.00051 0.00079 0.00028 0.94982 D20 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D21 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D22 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D23 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D24 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D25 -3.11487 0.00006 0.00336 0.00056 0.00392 -3.11096 D26 1.11329 0.00003 0.00290 0.00103 0.00393 1.11722 D27 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D28 0.02853 0.00003 0.00171 0.00109 0.00280 0.03133 D29 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008521 0.001800 NO RMS Displacement 0.002303 0.001200 NO Predicted change in Energy=-1.347723D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511827 -0.110256 0.256866 2 1 0 1.538390 -0.214679 1.328288 3 6 0 2.136786 -0.987014 -0.499244 4 1 0 2.680043 -1.811804 -0.079069 5 1 0 2.129161 -0.918794 -1.571643 6 6 0 0.731924 1.074154 -0.256739 7 1 0 0.735936 1.078405 -1.341655 8 1 0 1.211906 1.991355 0.074730 9 6 0 -1.511866 -0.109718 -0.256867 10 1 0 -1.538465 -0.214123 -1.328290 11 6 0 -2.137135 -0.986262 0.499235 12 1 0 -2.680684 -1.810856 0.079053 13 1 0 -2.129486 -0.918054 1.571635 14 6 0 -0.731544 1.074411 0.256748 15 1 0 -0.735554 1.078654 1.341664 16 1 0 -1.211201 1.991785 -0.074713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 H 2.091135 2.415540 1.073291 0.000000 5 H 2.092434 3.042103 1.074594 1.824477 0.000000 6 C 1.508266 2.196313 2.506164 3.486472 2.766421 7 H 2.137801 3.073206 2.634008 3.704995 2.445972 8 H 2.130703 2.558239 3.171046 4.079595 3.467113 9 C 3.067025 3.439156 3.760460 4.527782 3.954784 10 H 3.439156 4.065027 3.846057 4.680700 3.742628 11 C 3.760460 3.846057 4.389005 4.921500 4.742824 12 H 4.527782 4.680700 4.921500 5.363058 5.162866 13 H 3.954784 3.742628 4.742824 5.162866 5.293040 14 C 2.536956 2.821799 3.612245 4.481287 3.936942 15 H 2.764238 2.616048 3.988266 4.694628 4.547939 16 H 3.455923 3.794357 4.501388 5.441423 4.676568 6 7 8 9 10 6 C 0.000000 7 H 1.084932 0.000000 8 H 1.086974 1.751049 0.000000 9 C 2.536956 2.764238 3.455923 0.000000 10 H 2.821799 2.616048 3.794357 1.076826 0.000000 11 C 3.612245 3.988266 4.501388 1.315668 2.072306 12 H 4.481287 4.694628 5.441423 2.091135 2.415540 13 H 3.936942 4.547939 4.676568 2.092434 3.042103 14 C 1.550937 2.169886 2.156598 1.508266 2.196313 15 H 2.169886 3.060307 2.496146 2.137801 3.073206 16 H 2.156598 2.496146 2.427712 2.130703 2.558239 11 12 13 14 15 11 C 0.000000 12 H 1.073291 0.000000 13 H 1.074594 1.824477 0.000000 14 C 2.506164 3.486472 2.766421 0.000000 15 H 2.634008 3.704995 2.445972 1.084932 0.000000 16 H 3.171046 4.079595 3.467113 1.086974 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256784 1.511861 -0.109634 2 1 0 1.328205 1.538500 -0.214048 3 6 0 -0.499357 2.136933 -0.986286 4 1 0 -0.079208 2.680359 -1.810977 5 1 0 -1.571756 2.129238 -0.918071 6 6 0 -0.256784 0.731720 1.074635 7 1 0 -1.341700 0.735671 1.078883 8 1 0 0.074655 1.211558 1.991923 9 6 0 -0.256784 -1.511861 -0.109634 10 1 0 -1.328205 -1.538500 -0.214048 11 6 0 0.499357 -2.136933 -0.986286 12 1 0 0.079208 -2.680359 -1.810977 13 1 0 1.571756 -2.129238 -0.918071 14 6 0 0.256784 -0.731720 1.074635 15 1 0 1.341700 -0.735671 1.078883 16 1 0 -0.074655 -1.211558 1.991923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429648 2.1870288 1.7840770 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7376004669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691666993 A.U. after 8 cycles Convg = 0.6658D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000021422 -0.000030484 0.000009449 2 1 -0.000006394 0.000008950 0.000002265 3 6 -0.000026283 -0.000001742 -0.000005424 4 1 0.000004043 0.000010652 0.000000981 5 1 0.000009112 0.000002191 0.000002251 6 6 -0.000047399 0.000021667 -0.000011059 7 1 -0.000002223 0.000001866 -0.000010946 8 1 -0.000014050 -0.000013088 0.000010009 9 6 -0.000021433 -0.000030476 -0.000009449 10 1 0.000006397 0.000008948 -0.000002265 11 6 0.000026282 -0.000001751 0.000005424 12 1 -0.000004040 0.000010654 -0.000000981 13 1 -0.000009111 0.000002194 -0.000002251 14 6 0.000047407 0.000021650 0.000011059 15 1 0.000002224 0.000001865 0.000010946 16 1 0.000014046 -0.000013093 -0.000010009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047407 RMS 0.000015793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057470 RMS 0.000010083 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= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5096D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68060135D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88875 0.14252 -0.00098 -0.07225 0.04195 Iteration 1 RMS(Cart)= 0.00082481 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.16D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R5 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A5 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D2 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D3 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D4 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D5 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D6 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D7 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D8 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D9 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D10 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D11 -1.12054 -0.00001 0.00027 0.00030 0.00058 -1.11997 D12 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D13 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D14 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D15 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D16 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D17 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D18 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D19 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D20 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D21 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D22 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D23 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D24 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D25 -3.11096 0.00000 0.00074 -0.00007 0.00067 -3.11029 D26 1.11722 -0.00001 0.00070 -0.00013 0.00057 1.11779 D27 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D28 0.03133 0.00000 0.00070 0.00005 0.00075 0.03208 D29 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-3.558263D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511606 -0.110626 0.256621 2 1 0 1.537472 -0.215694 1.327998 3 6 0 2.137214 -0.986754 -0.499670 4 1 0 2.680508 -1.811592 -0.079658 5 1 0 2.130432 -0.917753 -1.572023 6 6 0 0.731871 1.074042 -0.256715 7 1 0 0.735960 1.078686 -1.341644 8 1 0 1.211876 1.991057 0.075182 9 6 0 -1.511645 -0.110088 -0.256621 10 1 0 -1.537548 -0.215138 -1.328000 11 6 0 -2.137563 -0.986001 0.499662 12 1 0 -2.681149 -1.810644 0.079642 13 1 0 -2.130757 -0.917012 1.572015 14 6 0 -0.731491 1.074299 0.256725 15 1 0 -0.735578 1.078935 1.341654 16 1 0 -1.211171 1.991486 -0.075164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558380 3.170814 4.079338 3.466728 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063259 3.845179 4.679639 3.742632 11 C 3.760557 3.845179 4.390032 4.922501 4.744715 12 H 4.527757 4.679639 4.922501 5.364023 5.164936 13 H 3.955671 3.742632 4.744715 5.164936 5.295537 14 C 2.536834 2.821329 3.612414 4.481434 3.937409 15 H 2.764451 2.615914 3.988794 4.695202 4.548658 16 H 3.455788 3.794146 4.501311 5.441377 4.676598 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 3.612414 3.988794 4.501311 1.315660 2.072341 12 H 4.481434 4.695202 5.441377 2.091101 2.415557 13 H 3.937409 4.548658 4.676598 2.092448 3.042139 14 C 1.550822 2.169842 2.156403 1.508290 2.196298 15 H 2.169842 3.060313 2.495695 2.137882 3.073244 16 H 2.156403 2.495695 2.427706 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 2.634098 3.705076 2.446098 1.084947 0.000000 16 H 3.170814 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511614 -0.109956 2 1 0 1.328067 1.537452 -0.215015 3 6 0 -0.499572 2.137411 -0.985977 4 1 0 -0.079532 2.680832 -1.810717 5 1 0 -1.571925 2.130664 -0.916982 6 6 0 -0.256688 0.731692 1.074571 7 1 0 -1.341617 0.735828 1.079212 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511614 -0.109956 10 1 0 -1.328067 -1.537452 -0.215015 11 6 0 0.499572 -2.137411 -0.985977 12 1 0 0.079532 -2.680832 -1.810717 13 1 0 1.571925 -2.130664 -0.916982 14 6 0 0.256688 -0.731692 1.074571 15 1 0 1.341617 -0.735828 1.079212 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446571 2.1866105 1.7839110 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 218.7382906411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) 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=4687432. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles Convg = 0.4848D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000014622 -0.000007113 -0.000002989 2 1 -0.000003530 0.000002597 -0.000001131 3 6 0.000005295 0.000006973 0.000000128 4 1 -0.000002849 -0.000003111 -0.000000021 5 1 -0.000002302 -0.000001718 0.000001497 6 6 -0.000009262 0.000004950 0.000002038 7 1 0.000001417 -0.000001256 0.000002361 8 1 0.000004072 -0.000001323 0.000000554 9 6 -0.000014625 -0.000007108 0.000002989 10 1 0.000003531 0.000002596 0.000001131 11 6 -0.000005292 0.000006975 -0.000000128 12 1 0.000002847 -0.000003112 0.000000021 13 1 0.000002301 -0.000001719 -0.000001497 14 6 0.000009264 0.000004947 -0.000002038 15 1 -0.000001417 -0.000001256 -0.000002361 16 1 -0.000004073 -0.000001322 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014625 RMS 0.000004748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010278 RMS 0.000003236 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.40D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15446 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20601 0.21963 Eigenvalues --- 0.22000 0.22801 0.28649 0.31563 0.32099 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37724 Eigenvalues --- 0.62983 0.65009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61067679D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84583 0.15568 -0.00225 0.00474 -0.00399 Iteration 1 RMS(Cart)= 0.00009097 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.04D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A5 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D2 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D3 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D4 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D5 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D6 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D7 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D8 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D9 -2.02302 0.00000 0.00010 -0.00002 0.00008 -2.02294 D10 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D12 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D13 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D14 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D15 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D16 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D17 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D18 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D19 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D20 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D21 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D22 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D23 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D24 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D25 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D26 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D27 2.16308 0.00000 0.00007 0.00001 0.00008 2.16316 D28 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D29 -2.02302 0.00000 0.00010 -0.00002 0.00008 -2.02294 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000299 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.411509D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8382 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8623 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.0405 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 109.5498 -DE/DX = 0.0 ! ! A12 A(8,6,14) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(6,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(6,14,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(6,14,16) 108.389 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.1143 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.7198 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.8392 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.3267 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -178.2065 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 64.0448 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) -56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 1.8382 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -115.9106 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) 123.9356 -DE/DX = 0.0 ! ! D11 D(1,6,14,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) 58.1754 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) 175.1506 -DE/DX = 0.0 ! ! D14 D(7,6,14,9) 58.1754 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -179.4799 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) -62.5047 -DE/DX = 0.0 ! ! D17 D(8,6,14,9) 175.1506 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) -62.5047 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 54.4705 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7198 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3267 -DE/DX = 0.0 ! ! D24 D(10,9,14,6) -56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -178.2065 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 64.0448 -DE/DX = 0.0 ! ! D27 D(11,9,14,6) 123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 1.8382 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -115.9106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511606 -0.110626 0.256621 2 1 0 1.537472 -0.215694 1.327998 3 6 0 2.137214 -0.986754 -0.499670 4 1 0 2.680508 -1.811592 -0.079658 5 1 0 2.130432 -0.917753 -1.572023 6 6 0 0.731871 1.074042 -0.256715 7 1 0 0.735960 1.078686 -1.341644 8 1 0 1.211876 1.991057 0.075182 9 6 0 -1.511645 -0.110088 -0.256621 10 1 0 -1.537548 -0.215138 -1.328000 11 6 0 -2.137563 -0.986001 0.499662 12 1 0 -2.681149 -1.810644 0.079642 13 1 0 -2.130757 -0.917012 1.572015 14 6 0 -0.731491 1.074299 0.256725 15 1 0 -0.735578 1.078935 1.341654 16 1 0 -1.211171 1.991486 -0.075164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 H 2.091101 2.415557 1.073284 0.000000 5 H 2.092448 3.042139 1.074592 1.824469 0.000000 6 C 1.508290 2.196298 2.506171 3.486462 2.766452 7 H 2.137882 3.073244 2.634098 3.705076 2.446098 8 H 2.130687 2.558380 3.170814 4.079338 3.466728 9 C 3.066507 3.437919 3.760557 4.527757 3.955671 10 H 3.437919 4.063259 3.845179 4.679639 3.742632 11 C 3.760557 3.845179 4.390032 4.922501 4.744715 12 H 4.527757 4.679639 4.922501 5.364023 5.164936 13 H 3.955671 3.742632 4.744715 5.164936 5.295537 14 C 2.536834 2.821329 3.612414 4.481434 3.937409 15 H 2.764451 2.615914 3.988794 4.695202 4.548658 16 H 3.455788 3.794146 4.501311 5.441377 4.676598 6 7 8 9 10 6 C 0.000000 7 H 1.084947 0.000000 8 H 1.086957 1.751089 0.000000 9 C 2.536834 2.764451 3.455788 0.000000 10 H 2.821329 2.615914 3.794146 1.076828 0.000000 11 C 3.612414 3.988794 4.501311 1.315660 2.072341 12 H 4.481434 4.695202 5.441377 2.091101 2.415557 13 H 3.937409 4.548658 4.676598 2.092448 3.042139 14 C 1.550822 2.169842 2.156403 1.508290 2.196298 15 H 2.169842 3.060313 2.495695 2.137882 3.073244 16 H 2.156403 2.495695 2.427706 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 2.634098 3.705076 2.446098 1.084947 0.000000 16 H 3.170814 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.256688 1.511614 -0.109956 2 1 0 1.328067 1.537452 -0.215015 3 6 0 -0.499572 2.137411 -0.985977 4 1 0 -0.079532 2.680832 -1.810717 5 1 0 -1.571925 2.130664 -0.916982 6 6 0 -0.256688 0.731692 1.074571 7 1 0 -1.341617 0.735828 1.079212 8 1 0 0.075227 1.211520 1.991672 9 6 0 -0.256688 -1.511614 -0.109956 10 1 0 -1.328067 -1.537452 -0.215015 11 6 0 0.499572 -2.137411 -0.985977 12 1 0 0.079532 -2.680832 -1.810717 13 1 0 1.571925 -2.130664 -0.916982 14 6 0 0.256688 -0.731692 1.074571 15 1 0 1.341617 -0.735828 1.079212 16 1 0 -0.075227 -1.211520 1.991672 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446571 2.1866105 1.7839110 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 -0.051146 -0.055068 0.267077 2 H 0.398152 0.461019 -0.040205 -0.002165 0.002328 -0.041260 3 C 0.549010 -0.040205 5.187656 0.396374 0.399978 -0.078349 4 H -0.051146 -0.002165 0.396374 0.467188 -0.021818 0.002631 5 H -0.055068 0.002328 0.399978 -0.021818 0.472004 -0.001964 6 C 0.267077 -0.041260 -0.078349 0.002631 -0.001964 5.458653 7 H -0.050528 0.002267 0.001954 0.000056 0.002358 0.391223 8 H -0.048813 -0.000154 0.000533 -0.000064 0.000080 0.387702 9 C 0.001762 0.000186 0.000696 0.000006 0.000027 -0.090307 10 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 11 C 0.000696 0.000060 -0.000064 0.000004 0.000000 0.000848 12 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 13 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 14 C -0.090307 -0.000404 0.000848 -0.000071 0.000001 0.248416 15 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041200 16 H 0.003923 -0.000024 -0.000049 0.000001 0.000000 -0.045026 7 8 9 10 11 12 1 C -0.050528 -0.048813 0.001762 0.000186 0.000696 0.000006 2 H 0.002267 -0.000154 0.000186 0.000019 0.000060 0.000001 3 C 0.001954 0.000533 0.000696 0.000060 -0.000064 0.000004 4 H 0.000056 -0.000064 0.000006 0.000001 0.000004 0.000000 5 H 0.002358 0.000080 0.000027 0.000028 0.000000 0.000000 6 C 0.391223 0.387702 -0.090307 -0.000404 0.000848 -0.000071 7 H 0.501007 -0.023223 -0.001258 0.001946 0.000080 0.000001 8 H -0.023223 0.503809 0.003923 -0.000024 -0.000049 0.000001 9 C -0.001258 0.003923 5.266748 0.398152 0.549010 -0.051146 10 H 0.001946 -0.000024 0.398152 0.461019 -0.040205 -0.002165 11 C 0.000080 -0.000049 0.549010 -0.040205 5.187656 0.396374 12 H 0.000001 0.000001 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000004 0.000000 -0.055068 0.002328 0.399978 -0.021818 14 C -0.041200 -0.045026 0.267077 -0.041260 -0.078349 0.002631 15 H 0.002908 -0.001294 -0.050528 0.002267 0.001954 0.000056 16 H -0.001294 -0.001409 -0.048813 -0.000154 0.000533 -0.000064 13 14 15 16 1 C 0.000027 -0.090307 -0.001258 0.003923 2 H 0.000028 -0.000404 0.001946 -0.000024 3 C 0.000000 0.000848 0.000080 -0.000049 4 H 0.000000 -0.000071 0.000001 0.000001 5 H 0.000000 0.000001 0.000004 0.000000 6 C 0.000001 0.248416 -0.041200 -0.045026 7 H 0.000004 -0.041200 0.002908 -0.001294 8 H 0.000000 -0.045026 -0.001294 -0.001409 9 C -0.055068 0.267077 -0.050528 -0.048813 10 H 0.002328 -0.041260 0.002267 -0.000154 11 C 0.399978 -0.078349 0.001954 0.000533 12 H -0.021818 0.002631 0.000056 -0.000064 13 H 0.472004 -0.001964 0.002358 0.000080 14 C -0.001964 5.458653 0.391223 0.387702 15 H 0.002358 0.391223 0.501007 -0.023223 16 H 0.000080 0.387702 -0.023223 0.503809 Mulliken atomic charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 H 0.209003 5 H 0.202042 6 C -0.457970 7 H 0.213698 8 H 0.224008 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.213698 16 H 0.224008 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 6 C -0.020263 9 C 0.027743 11 C -0.007480 14 C -0.020263 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= 0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= 0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8253 ZZZZ= -250.2974 XXXY= 34.7291 XXXZ= 0.0000 YYYX= 40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1782 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.5277 N-N= 2.187382906411D+02 E-N=-9.757276613911D+02 KE= 2.312793206143D+02 Symmetry A KE= 1.166988398810D+02 Symmetry B KE= 1.145804807333D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|HL3010|06-Dec-2012|0||# opt rhf /3-21g||Title Card Required||0,1|C,1.5116062091,-0.1106255605,0.256620 5056|H,1.5374720512,-0.2156936527,1.3279979202|C,2.1372139147,-0.98675 37123,-0.4996703748|H,2.6805079577,-1.8115921449,-0.0796577179|H,2.130 4322883,-0.9177528788,-1.5720233847|C,0.731870923,1.0740419308,-0.2567 151952|H,0.7359602663,1.0786863606,-1.3416442445|H,1.2118755598,1.9910 568618,0.0751818948|C,-1.5116452776,-0.1100881983,-0.2566214716|H,-1.5 375483104,-0.215137741,-1.3279998067|C,-2.1375630936,-0.9860014569,0.4 996617337|H,-2.6811490937,-1.8106438324,0.0796418511|H,-2.130757043,-0 .9170124235,1.5720153481|C,-0.7314906702,1.0742986958,0.256724607|H,-0 .7355783708,1.0789350676,1.341653697|H,-1.2111706541,1.9914863982,-0.0 75164448||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667|RMSD=4.848 e-009|RMSF=4.748e-006|Dipole=0.0000265,0.1497263,0.0000007|Quadrupole= -2.2073095,0.3270824,1.8802271,0.0004481,0.1185559,-0.0000278|PG=C02 [ X(C6H10)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 15:35:50 2012.