Entering Link 1 = C:\G09W\l1.exe PID= 3484. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 12-Feb-2010 ****************************************** %chk=C:\Documents and Settings\cas07\My Documents\Mod3Physical\chair and boat\PA RTC_Chair_OPT.chk --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97678 -1.20632 0.25684 C -1.41246 -0.0002 -0.27775 C -0.97702 1.20609 0.25677 H -1.3005 -2.12607 -0.19805 H -0.8225 -1.27793 1.31756 H -1.80419 -0.00028 -1.27975 H -1.30093 2.12573 -0.19818 H -0.82285 1.2778 1.31751 C 0.9771 -1.20609 -0.25683 C 1.41246 0.00017 0.27774 C 0.97669 1.20635 -0.25676 H 1.30111 -2.12572 0.19807 H 0.82281 -1.27773 -1.31755 H 1.80425 0.00019 1.27972 H 1.30044 2.12605 0.19818 H 0.82242 1.278 -1.31749 The following ModRedundant input section has been read: B 3 11 2.2000 F B 1 9 2.2000 F Iteration 1 RMS(Cart)= 0.02948386 RMS(Int)= 0.04854875 Iteration 2 RMS(Cart)= 0.01630945 RMS(Int)= 0.04526203 Iteration 3 RMS(Cart)= 0.00747402 RMS(Int)= 0.04491759 Iteration 4 RMS(Cart)= 0.00062262 RMS(Int)= 0.04491675 Iteration 5 RMS(Cart)= 0.00006593 RMS(Int)= 0.04491674 Iteration 6 RMS(Cart)= 0.00000776 RMS(Int)= 0.04491674 Iteration 7 RMS(Cart)= 0.00000092 RMS(Int)= 0.04491674 Iteration 1 RMS(Cart)= 0.02730893 RMS(Int)= 0.02258052 Iteration 2 RMS(Cart)= 0.01427129 RMS(Int)= 0.02522188 Iteration 3 RMS(Cart)= 0.00728339 RMS(Int)= 0.02820404 Iteration 4 RMS(Cart)= 0.00367149 RMS(Int)= 0.02998401 Iteration 5 RMS(Cart)= 0.00183918 RMS(Int)= 0.03092984 Iteration 6 RMS(Cart)= 0.00091841 RMS(Int)= 0.03141402 Iteration 7 RMS(Cart)= 0.00045789 RMS(Int)= 0.03165819 Iteration 8 RMS(Cart)= 0.00022811 RMS(Int)= 0.03178049 Iteration 9 RMS(Cart)= 0.00011359 RMS(Int)= 0.03184156 Iteration 10 RMS(Cart)= 0.00005656 RMS(Int)= 0.03187200 Iteration 11 RMS(Cart)= 0.00002816 RMS(Int)= 0.03188717 Iteration 12 RMS(Cart)= 0.00001402 RMS(Int)= 0.03189472 Iteration 13 RMS(Cart)= 0.00000698 RMS(Int)= 0.03189848 Iteration 14 RMS(Cart)= 0.00000347 RMS(Int)= 0.03190035 Iteration 15 RMS(Cart)= 0.00000173 RMS(Int)= 0.03190129 Iteration 16 RMS(Cart)= 0.00000086 RMS(Int)= 0.03190175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3895 estimate D2E/DX2 ! ! R2 R(1,4) 1.0388 estimate D2E/DX2 ! ! R3 R(1,5) 1.0603 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,12) 2.5274 estimate D2E/DX2 ! ! R6 R(1,13) 2.4227 estimate D2E/DX2 ! ! R7 R(2,3) 1.3895 estimate D2E/DX2 ! ! R8 R(2,6) 1.0759 estimate D2E/DX2 ! ! R9 R(3,7) 1.0387 estimate D2E/DX2 ! ! R10 R(3,8) 1.0603 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 Frozen ! ! R12 R(3,15) 2.5273 estimate D2E/DX2 ! ! R13 R(3,16) 2.4226 estimate D2E/DX2 ! ! R14 R(4,9) 2.5273 estimate D2E/DX2 ! ! R15 R(5,9) 2.4227 estimate D2E/DX2 ! ! R16 R(7,11) 2.5272 estimate D2E/DX2 ! ! R17 R(8,11) 2.4227 estimate D2E/DX2 ! ! R18 R(9,10) 1.3895 estimate D2E/DX2 ! ! R19 R(9,12) 1.0388 estimate D2E/DX2 ! ! R20 R(9,13) 1.0603 estimate D2E/DX2 ! ! R21 R(10,11) 1.3895 estimate D2E/DX2 ! ! R22 R(10,14) 1.0759 estimate D2E/DX2 ! ! R23 R(11,15) 1.0387 estimate D2E/DX2 ! ! R24 R(11,16) 1.0603 estimate D2E/DX2 ! ! A1 A(2,1,4) 122.9052 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.7498 estimate D2E/DX2 ! ! A3 A(4,1,5) 112.7736 estimate D2E/DX2 ! ! A4 A(1,2,3) 116.4006 estimate D2E/DX2 ! ! A5 A(1,2,6) 119.6759 estimate D2E/DX2 ! ! A6 A(3,2,6) 119.6781 estimate D2E/DX2 ! ! A7 A(2,3,7) 122.9113 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.7499 estimate D2E/DX2 ! ! A9 A(7,3,8) 112.7699 estimate D2E/DX2 ! ! A10 A(10,9,12) 122.9032 estimate D2E/DX2 ! ! A11 A(10,9,13) 119.7492 estimate D2E/DX2 ! ! A12 A(12,9,13) 112.7761 estimate D2E/DX2 ! ! A13 A(9,10,11) 116.4016 estimate D2E/DX2 ! ! A14 A(9,10,14) 119.6763 estimate D2E/DX2 ! ! A15 A(11,10,14) 119.6777 estimate D2E/DX2 ! ! A16 A(10,11,15) 122.9092 estimate D2E/DX2 ! ! A17 A(10,11,16) 119.7495 estimate D2E/DX2 ! ! A18 A(15,11,16) 112.7724 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -171.0945 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -14.2999 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 34.6325 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -168.5729 estimate D2E/DX2 ! ! D5 D(1,2,3,7) 171.0869 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -34.6346 estimate D2E/DX2 ! ! D7 D(6,2,3,7) 14.2929 estimate D2E/DX2 ! ! D8 D(6,2,3,8) 168.5713 estimate D2E/DX2 ! ! D9 D(12,9,10,11) -171.0951 estimate D2E/DX2 ! ! D10 D(12,9,10,14) -14.2979 estimate D2E/DX2 ! ! D11 D(13,9,10,11) 34.6316 estimate D2E/DX2 ! ! D12 D(13,9,10,14) -168.5712 estimate D2E/DX2 ! ! D13 D(9,10,11,15) 171.0902 estimate D2E/DX2 ! ! D14 D(9,10,11,16) -34.6303 estimate D2E/DX2 ! ! D15 D(14,10,11,15) 14.2934 estimate D2E/DX2 ! ! D16 D(14,10,11,16) 168.5729 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.075747 -1.181066 0.228979 2 6 0 -1.573180 -0.000228 -0.308535 3 6 0 -1.076088 1.180822 0.228861 4 1 0 -1.271872 -2.114757 -0.181897 5 1 0 -0.834275 -1.229001 1.260309 6 1 0 -1.989333 -0.000362 -1.300678 7 1 0 -1.272323 2.114403 -0.182079 8 1 0 -0.834665 1.228946 1.260176 9 6 0 1.076059 -1.180809 -0.228978 10 6 0 1.573180 0.000175 0.308526 11 6 0 1.075768 1.181111 -0.228861 12 1 0 1.272472 -2.114426 0.181920 13 1 0 0.834576 -1.228800 -1.260298 14 1 0 1.989386 0.000159 1.300645 15 1 0 1.271825 2.114726 0.182079 16 1 0 0.834257 1.229151 -1.260149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389510 0.000000 3 C 2.361887 1.389523 0.000000 4 H 1.038780 2.139639 3.326844 0.000000 5 H 1.060306 2.125356 2.632414 1.748146 0.000000 6 H 2.137417 1.075885 2.137451 2.497416 3.066328 7 H 3.326819 2.139666 1.038726 4.229160 3.667522 8 H 2.632421 2.125354 1.060289 3.667571 2.457947 9 C 2.199999 2.901477 3.227794 2.527303 2.422741 10 C 2.901461 3.206299 2.901534 3.578796 2.865765 11 C 3.227772 2.901523 2.199999 4.046772 3.416801 12 H 2.527352 3.578843 4.046800 2.570224 2.526911 13 H 2.422718 2.865752 3.416799 2.526855 3.023000 14 H 3.455257 3.909136 3.455404 4.160121 3.079857 15 H 4.046670 3.578797 2.527264 4.948879 4.096187 16 H 3.416836 2.865781 2.422583 4.096356 3.896052 6 7 8 9 10 6 H 0.000000 7 H 2.497518 0.000000 8 H 3.066338 1.748049 0.000000 9 C 3.455231 4.046667 3.416923 0.000000 10 C 3.909097 3.578762 2.865874 1.389519 0.000000 11 C 3.455360 2.527202 2.422658 2.361919 1.389537 12 H 4.160136 4.948885 4.096437 1.038776 2.139624 13 H 3.079798 4.096167 3.896110 1.060301 2.125353 14 H 4.753639 4.160197 3.080068 2.137428 1.075885 15 H 4.160206 2.570078 2.526697 3.326836 2.139656 16 H 3.079936 2.526576 3.022804 2.632430 2.125354 11 12 13 14 15 11 C 0.000000 12 H 3.326860 0.000000 13 H 2.632434 1.748165 0.000000 14 H 2.137460 2.497395 3.066327 0.000000 15 H 1.038724 4.229152 3.667534 2.497494 0.000000 16 H 1.060279 3.667575 2.457952 3.066335 1.748065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068796 -1.180950 0.260026 2 6 0 -1.581452 -0.000060 -0.262871 3 6 0 -1.068885 1.180937 0.259907 4 1 0 -1.276833 -2.114621 -0.144998 5 1 0 -0.797579 -1.228911 1.283934 6 1 0 -2.026147 -0.000150 -1.242552 7 1 0 -1.276831 2.114539 -0.145184 8 1 0 -0.797707 1.229036 1.283802 9 6 0 1.068853 -1.180927 -0.260023 10 6 0 1.581452 0.000004 0.262862 11 6 0 1.068821 1.180993 -0.259907 12 1 0 1.276975 -2.114565 0.145022 13 1 0 0.797615 -1.228893 -1.283921 14 1 0 2.026199 -0.000056 1.242519 15 1 0 1.276791 2.114587 0.145182 16 1 0 0.797567 1.229058 -1.283773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7777413 3.4375830 2.2626908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2194822841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.597953302 A.U. after 10 cycles Convg = 0.8754D-08 -V/T = 2.0011 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16583 -11.16521 -11.16497 -11.16468 -11.16099 Alpha occ. eigenvalues -- -11.16083 -1.08989 -1.04458 -0.94270 -0.88014 Alpha occ. eigenvalues -- -0.77523 -0.75265 -0.66198 -0.64653 -0.60002 Alpha occ. eigenvalues -- -0.57842 -0.53177 -0.52013 -0.51579 -0.49730 Alpha occ. eigenvalues -- -0.47623 -0.31132 -0.29144 Alpha virt. eigenvalues -- 0.15566 0.15749 0.29137 0.29191 0.31693 Alpha virt. eigenvalues -- 0.32127 0.32344 0.33798 0.37611 0.39352 Alpha virt. eigenvalues -- 0.39613 0.39866 0.41794 0.53064 0.54058 Alpha virt. eigenvalues -- 0.57020 0.57500 0.86788 0.88175 0.89131 Alpha virt. eigenvalues -- 0.93365 0.99984 1.00487 1.04415 1.05933 Alpha virt. eigenvalues -- 1.07339 1.08005 1.11883 1.13892 1.17985 Alpha virt. eigenvalues -- 1.22978 1.28789 1.31335 1.32074 1.35683 Alpha virt. eigenvalues -- 1.36152 1.38659 1.40571 1.44183 1.46254 Alpha virt. eigenvalues -- 1.47459 1.52393 1.60163 1.60964 1.61748 Alpha virt. eigenvalues -- 1.74973 1.87408 1.88324 2.17146 2.31245 Alpha virt. eigenvalues -- 2.69847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.315546 0.445231 -0.125848 0.388693 0.396308 -0.038728 2 C 0.445231 5.239393 0.445245 -0.041635 -0.049472 0.403877 3 C -0.125848 0.445245 5.315555 0.003681 -0.000003 -0.038723 4 H 0.388693 -0.041635 0.003681 0.471057 -0.027529 -0.001754 5 H 0.396308 -0.049472 -0.000003 -0.027529 0.466898 0.002098 6 H -0.038728 0.403877 -0.038723 -0.001754 0.002098 0.459836 7 H 0.003680 -0.041625 0.388693 -0.000063 -0.000004 -0.001754 8 H -0.000004 -0.049470 0.396308 -0.000004 0.001913 0.002098 9 C 0.099247 -0.026338 -0.023159 -0.009783 -0.013588 0.000031 10 C -0.026338 -0.016008 -0.026333 0.000508 -0.004078 -0.000105 11 C -0.023160 -0.026337 0.099234 0.000239 0.000364 0.000031 12 H -0.009781 0.000508 0.000239 0.000398 -0.000538 -0.000008 13 H -0.013589 -0.004079 0.000364 -0.000538 0.000815 0.000210 14 H 0.000031 -0.000105 0.000031 -0.000008 0.000210 0.000001 15 H 0.000239 0.000508 -0.009781 -0.000001 -0.000009 -0.000008 16 H 0.000364 -0.004078 -0.013592 -0.000009 0.000004 0.000210 7 8 9 10 11 12 1 C 0.003680 -0.000004 0.099247 -0.026338 -0.023160 -0.009781 2 C -0.041625 -0.049470 -0.026338 -0.016008 -0.026337 0.000508 3 C 0.388693 0.396308 -0.023159 -0.026333 0.099234 0.000239 4 H -0.000063 -0.000004 -0.009783 0.000508 0.000239 0.000398 5 H -0.000004 0.001913 -0.013588 -0.004078 0.000364 -0.000538 6 H -0.001754 0.002098 0.000031 -0.000105 0.000031 -0.000008 7 H 0.471045 -0.027536 0.000239 0.000508 -0.009783 -0.000001 8 H -0.027536 0.466898 0.000364 -0.004078 -0.013588 -0.000009 9 C 0.000239 0.000364 5.315551 0.445226 -0.125837 0.388695 10 C 0.000508 -0.004078 0.445226 5.239386 0.445244 -0.041638 11 C -0.009783 -0.013588 -0.125837 0.445244 5.315556 0.003680 12 H -0.000001 -0.000009 0.388695 -0.041638 0.003680 0.471056 13 H -0.000009 0.000004 0.396310 -0.049472 -0.000003 -0.027526 14 H -0.000008 0.000210 -0.038727 0.403876 -0.038723 -0.001754 15 H 0.000398 -0.000538 0.003680 -0.041627 0.388695 -0.000063 16 H -0.000539 0.000815 -0.000003 -0.049470 0.396310 -0.000004 13 14 15 16 1 C -0.013589 0.000031 0.000239 0.000364 2 C -0.004079 -0.000105 0.000508 -0.004078 3 C 0.000364 0.000031 -0.009781 -0.013592 4 H -0.000538 -0.000008 -0.000001 -0.000009 5 H 0.000815 0.000210 -0.000009 0.000004 6 H 0.000210 0.000001 -0.000008 0.000210 7 H -0.000009 -0.000008 0.000398 -0.000539 8 H 0.000004 0.000210 -0.000538 0.000815 9 C 0.396310 -0.038727 0.003680 -0.000003 10 C -0.049472 0.403876 -0.041627 -0.049470 11 C -0.000003 -0.038723 0.388695 0.396310 12 H -0.027526 -0.001754 -0.000063 -0.000004 13 H 0.466893 0.002098 -0.000004 0.001913 14 H 0.002098 0.459835 -0.001753 0.002098 15 H -0.000004 -0.001753 0.471043 -0.027534 16 H 0.001913 0.002098 -0.027534 0.466894 Mulliken atomic charges: 1 1 C -0.411893 2 C -0.275615 3 C -0.411911 4 H 0.216747 5 H 0.226612 6 H 0.212687 7 H 0.216759 8 H 0.226618 9 C -0.411907 10 C -0.275601 11 C -0.411922 12 H 0.216746 13 H 0.226614 14 H 0.212688 15 H 0.216756 16 H 0.226621 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031467 2 C -0.062928 3 C 0.031465 9 C 0.031454 10 C -0.062914 11 C 0.031456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 601.9815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9478 YY= -35.5144 ZZ= -37.0155 XY= -0.0002 XZ= 2.7969 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1219 YY= 3.3115 ZZ= 1.8104 XY= -0.0002 XZ= 2.7969 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0016 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0014 XXZ= 0.0006 XZZ= -0.0003 YZZ= 0.0001 YYZ= 0.0002 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -466.5435 YYYY= -292.6347 ZZZZ= -84.0976 XXXY= -0.0010 XXXZ= 19.8997 YYYX= -0.0007 YYYZ= 0.0002 ZZZX= 4.6711 ZZZY= 0.0003 XXYY= -122.9322 XXZZ= -82.8745 YYZZ= -66.8191 XXYZ= 0.0004 YYXZ= 3.9479 ZZXY= -0.0002 N-N= 2.272194822841D+02 E-N=-9.927708931143D+02 KE= 2.313332807342D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011266916 0.016198534 0.007449356 2 6 0.035082791 0.000019214 0.002370583 3 6 0.011279401 -0.016248301 0.007464567 4 1 -0.011488072 -0.024597492 -0.014706251 5 1 -0.000596328 0.003086052 0.010647950 6 1 -0.000411879 0.000002677 0.001176703 7 1 -0.011510663 0.024632923 -0.014736350 8 1 -0.000595678 -0.003090257 0.010664631 9 6 -0.011269716 0.016214633 -0.007441046 10 6 -0.035085857 0.000015628 -0.002380439 11 6 -0.011271023 -0.016272162 -0.007449539 12 1 0.011492598 -0.024598688 0.014704823 13 1 0.000595812 0.003082781 -0.010650742 14 1 0.000411139 0.000002201 -0.001176245 15 1 0.011501783 0.024639087 0.014734154 16 1 0.000598776 -0.003086830 -0.010672154 ------------------------------------------------------------------- Cartesian Forces: Max 0.035085857 RMS 0.013365203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031097545 RMS 0.013043439 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.02003 0.02173 0.02175 0.02179 0.02253 Eigenvalues --- 0.02263 0.02264 0.02266 0.02431 0.02440 Eigenvalues --- 0.02487 0.02626 0.02632 0.02666 0.13114 Eigenvalues --- 0.14397 0.14537 0.14582 0.15268 0.15402 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17813 Eigenvalues --- 0.20838 0.36215 0.36496 0.36496 0.37070 Eigenvalues --- 0.37624 0.37879 0.39203 0.39424 0.39475 Eigenvalues --- 0.41470 0.45242 0.47073 0.47402 0.47402 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.65804390D-02 EMin= 2.00323991D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.05728819 RMS(Int)= 0.00204180 Iteration 2 RMS(Cart)= 0.00309239 RMS(Int)= 0.00067408 Iteration 3 RMS(Cart)= 0.00000800 RMS(Int)= 0.00067406 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067406 Iteration 1 RMS(Cart)= 0.00033757 RMS(Int)= 0.00029174 Iteration 2 RMS(Cart)= 0.00017354 RMS(Int)= 0.00032615 Iteration 3 RMS(Cart)= 0.00008923 RMS(Int)= 0.00036588 Iteration 4 RMS(Cart)= 0.00004589 RMS(Int)= 0.00039037 Iteration 5 RMS(Cart)= 0.00002360 RMS(Int)= 0.00040382 Iteration 6 RMS(Cart)= 0.00001214 RMS(Int)= 0.00041095 Iteration 7 RMS(Cart)= 0.00000624 RMS(Int)= 0.00041466 Iteration 8 RMS(Cart)= 0.00000321 RMS(Int)= 0.00041658 Iteration 9 RMS(Cart)= 0.00000165 RMS(Int)= 0.00041757 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00041808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62579 -0.00238 0.00000 -0.00229 -0.00229 2.62350 R2 1.96301 0.03064 0.00000 0.03124 0.03212 1.99513 R3 2.00369 0.00620 0.00000 0.00645 0.00680 2.01048 R4 4.15740 -0.02975 0.00000 0.00000 0.00000 4.15740 R5 4.77600 -0.00110 0.00000 0.02566 0.02394 4.79994 R6 4.57827 0.00927 0.00000 0.09010 0.08934 4.66761 R7 2.62582 -0.00239 0.00000 -0.00231 -0.00231 2.62351 R8 2.03313 -0.00093 0.00000 -0.00114 -0.00114 2.03199 R9 1.96291 0.03069 0.00000 0.03129 0.03217 1.99507 R10 2.00366 0.00621 0.00000 0.00647 0.00681 2.01047 R11 4.15739 -0.02977 0.00000 0.00000 0.00000 4.15740 R12 4.77584 -0.00109 0.00000 0.02570 0.02398 4.79982 R13 4.57802 0.00928 0.00000 0.09017 0.08941 4.66743 R14 4.77591 -0.00109 0.00000 0.02569 0.02397 4.79988 R15 4.57832 0.00927 0.00000 0.09009 0.08933 4.66765 R16 4.77572 -0.00109 0.00000 0.02572 0.02400 4.79972 R17 4.57816 0.00928 0.00000 0.09015 0.08939 4.66755 R18 2.62581 -0.00238 0.00000 -0.00230 -0.00230 2.62351 R19 1.96300 0.03065 0.00000 0.03125 0.03212 1.99513 R20 2.00368 0.00620 0.00000 0.00645 0.00680 2.01048 R21 2.62584 -0.00241 0.00000 -0.00232 -0.00232 2.62352 R22 2.03313 -0.00093 0.00000 -0.00114 -0.00114 2.03199 R23 1.96290 0.03069 0.00000 0.03129 0.03217 1.99507 R24 2.00364 0.00622 0.00000 0.00647 0.00682 2.01045 A1 2.14510 -0.00780 0.00000 -0.01175 -0.01257 2.13253 A2 2.09003 0.00168 0.00000 0.00752 0.00727 2.09730 A3 1.96827 0.00569 0.00000 0.01546 0.01555 1.98382 A4 2.03157 0.03110 0.00000 0.05932 0.05904 2.09061 A5 2.08874 -0.01278 0.00000 -0.01468 -0.01611 2.07263 A6 2.08878 -0.01279 0.00000 -0.01470 -0.01612 2.07265 A7 2.14521 -0.00781 0.00000 -0.01178 -0.01261 2.13260 A8 2.09003 0.00168 0.00000 0.00752 0.00727 2.09730 A9 1.96821 0.00570 0.00000 0.01548 0.01558 1.98379 A10 2.14507 -0.00780 0.00000 -0.01174 -0.01257 2.13250 A11 2.09002 0.00168 0.00000 0.00752 0.00727 2.09729 A12 1.96831 0.00568 0.00000 0.01544 0.01554 1.98385 A13 2.03159 0.03110 0.00000 0.05931 0.05903 2.09062 A14 2.08874 -0.01278 0.00000 -0.01469 -0.01611 2.07264 A15 2.08877 -0.01279 0.00000 -0.01470 -0.01612 2.07265 A16 2.14517 -0.00781 0.00000 -0.01177 -0.01260 2.13258 A17 2.09002 0.00168 0.00000 0.00752 0.00727 2.09730 A18 1.96825 0.00570 0.00000 0.01547 0.01557 1.98382 D1 -2.98616 -0.00992 0.00000 -0.05016 -0.05178 -3.03794 D2 -0.24958 0.00173 0.00000 0.02466 0.02386 -0.22572 D3 0.60445 -0.01026 0.00000 -0.08409 -0.08392 0.52053 D4 -2.94215 0.00139 0.00000 -0.00928 -0.00828 -2.95043 D5 2.98603 0.00993 0.00000 0.05018 0.05180 3.03783 D6 -0.60449 0.01026 0.00000 0.08411 0.08394 -0.52055 D7 0.24946 -0.00172 0.00000 -0.02464 -0.02384 0.22562 D8 2.94213 -0.00139 0.00000 0.00929 0.00830 2.95042 D9 -2.98617 -0.00993 0.00000 -0.05016 -0.05178 -3.03796 D10 -0.24955 0.00172 0.00000 0.02464 0.02385 -0.22570 D11 0.60444 -0.01026 0.00000 -0.08408 -0.08391 0.52053 D12 -2.94212 0.00139 0.00000 -0.00928 -0.00828 -2.95040 D13 2.98609 0.00993 0.00000 0.05017 0.05179 3.03787 D14 -0.60441 0.01026 0.00000 0.08410 0.08393 -0.52049 D15 0.24947 -0.00172 0.00000 -0.02464 -0.02385 0.22562 D16 2.94215 -0.00139 0.00000 0.00929 0.00829 2.95044 Item Value Threshold Converged? Maximum Force 0.024895 0.000450 NO RMS Force 0.010641 0.000300 NO Maximum Displacement 0.201755 0.001800 NO RMS Displacement 0.058900 0.001200 NO Predicted change in Energy=-1.540789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068441 -1.201121 0.260968 2 6 0 -1.494049 -0.000209 -0.290431 3 6 0 -1.068770 1.200856 0.260898 4 1 0 -1.292461 -2.133479 -0.180833 5 1 0 -0.845058 -1.263249 1.299297 6 1 0 -1.882571 -0.000304 -1.293070 7 1 0 -1.292923 2.133130 -0.180943 8 1 0 -0.845416 1.263112 1.299216 9 6 0 1.068751 -1.200847 -0.260963 10 6 0 1.494053 0.000183 0.290424 11 6 0 1.068455 1.201144 -0.260898 12 1 0 1.293048 -2.133130 0.180853 13 1 0 0.845363 -1.263028 -1.299284 14 1 0 1.882622 0.000195 1.293046 15 1 0 1.292418 2.133465 0.180938 16 1 0 0.845019 1.263324 -1.299197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388298 0.000000 3 C 2.401976 1.388302 0.000000 4 H 1.055776 2.145574 3.370897 0.000000 5 H 1.063902 2.131594 2.683306 1.774332 0.000000 6 H 2.125983 1.075284 2.125999 2.477042 3.064609 7 H 3.370891 2.145594 1.055748 4.266608 3.731901 8 H 2.683308 2.131591 1.063893 3.731919 2.526361 9 C 2.200000 2.830255 3.257224 2.539989 2.470014 10 C 2.830261 3.044035 2.830291 3.541081 2.843506 11 C 3.257230 2.830291 2.200000 4.086569 3.488406 12 H 2.540018 3.541097 4.086570 2.610685 2.564978 13 H 2.469993 2.843474 3.488380 2.564939 3.100024 14 H 3.349196 3.729517 3.349273 4.099516 3.006089 15 H 4.086505 3.541066 2.539953 5.001928 4.166197 16 H 3.488400 2.843478 2.469897 4.166273 3.999013 6 7 8 9 10 6 H 0.000000 7 H 2.477106 0.000000 8 H 3.064614 1.774279 0.000000 9 C 3.349157 4.086479 3.488451 0.000000 10 C 3.729484 3.541029 2.843549 1.388302 0.000000 11 C 3.349240 2.539901 2.469960 2.401991 1.388308 12 H 4.099507 5.001911 4.166321 1.055775 2.145561 13 H 3.006016 4.166155 3.999041 1.063899 2.131590 14 H 4.567786 4.099529 3.006192 2.125990 1.075284 15 H 4.099540 2.610546 2.564839 3.370896 2.145585 16 H 3.006084 2.564733 3.099891 2.683305 2.131588 11 12 13 14 15 11 C 0.000000 12 H 3.370900 0.000000 13 H 2.683311 1.774347 0.000000 14 H 2.126003 2.477024 3.064607 0.000000 15 H 1.055747 4.266595 3.731901 2.477088 0.000000 16 H 1.063887 3.731914 2.526353 3.064611 1.774292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.068937 -1.200977 0.259608 2 6 0 -1.493679 -0.000006 -0.292329 3 6 0 -1.068937 1.201000 0.259542 4 1 0 -1.292523 -2.133303 -0.182478 5 1 0 -0.846882 -1.263137 1.298220 6 1 0 -1.880927 -0.000046 -1.295461 7 1 0 -1.292402 2.133305 -0.182582 8 1 0 -0.846894 1.263224 1.298143 9 6 0 1.068917 -1.200994 -0.259607 10 6 0 1.493682 -0.000023 0.292322 11 6 0 1.068949 1.200997 -0.259539 12 1 0 1.292525 -2.133308 0.182492 13 1 0 0.846840 -1.263143 -1.298212 14 1 0 1.880977 -0.000066 1.295436 15 1 0 1.292478 2.133287 0.182583 16 1 0 0.846841 1.263209 -1.298121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6115107 3.5907566 2.3057735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4759506478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.610865675 A.U. after 12 cycles Convg = 0.2005D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013703745 0.012220833 -0.001950731 2 6 0.015073698 0.000011573 0.005008999 3 6 0.013711486 -0.012242394 -0.001941575 4 1 -0.007993723 -0.010858576 -0.008086276 5 1 -0.000539162 0.002137329 0.007503049 6 1 -0.000306482 0.000001346 0.000131493 7 1 -0.008008011 0.010873822 -0.008101165 8 1 -0.000539095 -0.002139873 0.007511473 9 6 -0.013704734 0.012225657 0.001956743 10 6 -0.015074779 0.000010018 -0.005014206 11 6 -0.013707298 -0.012257781 0.001950841 12 1 0.007994784 -0.010858590 0.008084080 13 1 0.000538934 0.002134876 -0.007504684 14 1 0.000306039 0.000001070 -0.000131155 15 1 0.008002526 0.010877831 0.008099319 16 1 0.000542072 -0.002137141 -0.007516206 ------------------------------------------------------------------- Cartesian Forces: Max 0.015074779 RMS 0.008044005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016550490 RMS 0.006655275 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.29D-02 DEPred=-1.54D-02 R= 8.38D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9930D-01 Trust test= 8.38D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02003 0.02143 0.02164 0.02171 0.02254 Eigenvalues --- 0.02257 0.02261 0.02323 0.02380 0.02428 Eigenvalues --- 0.02451 0.02522 0.02623 0.04432 0.14191 Eigenvalues --- 0.14263 0.14873 0.15112 0.15558 0.15622 Eigenvalues --- 0.16000 0.16000 0.16000 0.16062 0.17960 Eigenvalues --- 0.24337 0.34011 0.35678 0.36496 0.36505 Eigenvalues --- 0.36765 0.37408 0.39324 0.39387 0.39692 Eigenvalues --- 0.41467 0.45095 0.47222 0.47402 0.49164 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.78431599D-03 EMin= 2.00349733D-02 Quartic linear search produced a step of 0.69965. Iteration 1 RMS(Cart)= 0.04873950 RMS(Int)= 0.00203720 Iteration 2 RMS(Cart)= 0.00249756 RMS(Int)= 0.00078586 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00078586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078586 Iteration 1 RMS(Cart)= 0.00030317 RMS(Int)= 0.00028422 Iteration 2 RMS(Cart)= 0.00015764 RMS(Int)= 0.00031772 Iteration 3 RMS(Cart)= 0.00008199 RMS(Int)= 0.00035690 Iteration 4 RMS(Cart)= 0.00004265 RMS(Int)= 0.00038137 Iteration 5 RMS(Cart)= 0.00002218 RMS(Int)= 0.00039498 Iteration 6 RMS(Cart)= 0.00001154 RMS(Int)= 0.00040227 Iteration 7 RMS(Cart)= 0.00000600 RMS(Int)= 0.00040611 Iteration 8 RMS(Cart)= 0.00000312 RMS(Int)= 0.00040813 Iteration 9 RMS(Cart)= 0.00000162 RMS(Int)= 0.00040918 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00040973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62350 -0.00631 -0.00160 -0.01940 -0.02100 2.60250 R2 1.99513 0.01505 0.02247 0.01426 0.03764 2.03277 R3 2.01048 0.00564 0.00475 0.01358 0.01871 2.02920 R4 4.15740 -0.01654 0.00000 0.00000 0.00000 4.15740 R5 4.79994 -0.00075 0.01675 0.10526 0.12037 4.92031 R6 4.66761 0.00317 0.06251 0.02146 0.08318 4.75079 R7 2.62351 -0.00632 -0.00161 -0.01942 -0.02103 2.60248 R8 2.03199 -0.00001 -0.00079 0.00141 0.00061 2.03260 R9 1.99507 0.01507 0.02250 0.01428 0.03770 2.03277 R10 2.01047 0.00565 0.00477 0.01358 0.01873 2.02920 R11 4.15740 -0.01655 0.00000 0.00000 0.00000 4.15740 R12 4.79982 -0.00075 0.01678 0.10523 0.12037 4.92018 R13 4.66743 0.00318 0.06256 0.02164 0.08341 4.75084 R14 4.79988 -0.00075 0.01677 0.10521 0.12034 4.92023 R15 4.66765 0.00317 0.06250 0.02140 0.08312 4.75077 R16 4.79972 -0.00075 0.01679 0.10540 0.12054 4.92026 R17 4.66755 0.00318 0.06254 0.02153 0.08329 4.75084 R18 2.62351 -0.00631 -0.00161 -0.01940 -0.02101 2.60250 R19 1.99513 0.01505 0.02248 0.01426 0.03764 2.03277 R20 2.01048 0.00564 0.00476 0.01358 0.01872 2.02919 R21 2.62352 -0.00633 -0.00162 -0.01942 -0.02104 2.60248 R22 2.03199 -0.00001 -0.00079 0.00141 0.00061 2.03260 R23 1.99507 0.01508 0.02251 0.01429 0.03770 2.03278 R24 2.01045 0.00565 0.00477 0.01359 0.01874 2.02919 A1 2.13253 -0.00578 -0.00880 -0.03024 -0.04059 2.09194 A2 2.09730 -0.00035 0.00509 -0.01571 -0.01168 2.08562 A3 1.98382 0.00459 0.01088 0.01577 0.02584 2.00966 A4 2.09061 0.01129 0.04131 -0.00336 0.03741 2.12802 A5 2.07263 -0.00474 -0.01127 0.00089 -0.01183 2.06080 A6 2.07265 -0.00474 -0.01128 0.00088 -0.01186 2.06080 A7 2.13260 -0.00579 -0.00882 -0.03028 -0.04065 2.09195 A8 2.09730 -0.00035 0.00509 -0.01570 -0.01167 2.08563 A9 1.98379 0.00460 0.01090 0.01580 0.02589 2.00967 A10 2.13250 -0.00578 -0.00879 -0.03021 -0.04055 2.09195 A11 2.09729 -0.00035 0.00509 -0.01570 -0.01166 2.08563 A12 1.98385 0.00458 0.01087 0.01575 0.02581 2.00967 A13 2.09062 0.01128 0.04130 -0.00336 0.03740 2.12802 A14 2.07264 -0.00474 -0.01127 0.00089 -0.01184 2.06080 A15 2.07265 -0.00474 -0.01128 0.00088 -0.01186 2.06080 A16 2.13258 -0.00579 -0.00881 -0.03027 -0.04064 2.09194 A17 2.09730 -0.00035 0.00509 -0.01570 -0.01167 2.08563 A18 1.98382 0.00459 0.01089 0.01577 0.02585 2.00967 D1 -3.03794 -0.00634 -0.03623 -0.04426 -0.08185 -3.11979 D2 -0.22572 -0.00118 0.01670 -0.04943 -0.03336 -0.25908 D3 0.52053 -0.00300 -0.05871 0.03843 -0.02023 0.50031 D4 -2.95043 0.00216 -0.00579 0.03326 0.02827 -2.92216 D5 3.03783 0.00634 0.03624 0.04431 0.08193 3.11976 D6 -0.52055 0.00300 0.05873 -0.03839 0.02028 -0.50026 D7 0.22562 0.00118 -0.01668 0.04948 0.03343 0.25904 D8 2.95042 -0.00216 0.00580 -0.03322 -0.02821 2.92221 D9 -3.03796 -0.00634 -0.03623 -0.04420 -0.08180 -3.11976 D10 -0.22570 -0.00118 0.01668 -0.04939 -0.03333 -0.25903 D11 0.52053 -0.00300 -0.05871 0.03842 -0.02023 0.50029 D12 -2.95040 0.00216 -0.00579 0.03323 0.02824 -2.92217 D13 3.03787 0.00634 0.03623 0.04434 0.08194 3.11981 D14 -0.52049 0.00300 0.05872 -0.03842 0.02024 -0.50025 D15 0.22562 0.00118 -0.01668 0.04952 0.03347 0.25909 D16 2.95044 -0.00216 0.00580 -0.03323 -0.02823 2.92221 Item Value Threshold Converged? Maximum Force 0.011673 0.000450 NO RMS Force 0.005074 0.000300 NO Maximum Displacement 0.143746 0.001800 NO RMS Displacement 0.049653 0.001200 NO Predicted change in Energy=-4.779895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.065083 -1.204194 0.274216 2 6 0 -1.450407 -0.000143 -0.272068 3 6 0 -1.065433 1.203966 0.274302 4 1 0 -1.368405 -2.125156 -0.191561 5 1 0 -0.870514 -1.268438 1.328289 6 1 0 -1.836325 -0.000159 -1.276060 7 1 0 -1.368991 2.124881 -0.191414 8 1 0 -0.870839 1.268188 1.328372 9 6 0 1.065460 -1.203975 -0.274225 10 6 0 1.450402 0.000190 0.272074 11 6 0 1.065070 1.204186 -0.274293 12 1 0 1.369027 -2.124851 0.191562 13 1 0 0.870917 -1.268276 -1.328299 14 1 0 1.836309 0.000286 1.276070 15 1 0 1.368385 2.125187 0.191417 16 1 0 0.870464 1.268350 -1.328362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377185 0.000000 3 C 2.408160 1.377173 0.000000 4 H 1.075697 2.128118 3.375185 0.000000 5 H 1.073805 2.122733 2.694748 1.814334 0.000000 6 H 2.108997 1.075608 2.108984 2.431193 3.053516 7 H 3.375191 2.128112 1.075696 4.250037 3.751345 8 H 2.694745 2.122728 1.073804 3.751341 2.536627 9 C 2.200000 2.789051 3.261866 2.603672 2.514002 10 C 2.788945 2.951404 2.788998 3.560580 2.848098 11 C 3.261703 2.788914 2.200000 4.124702 3.525426 12 H 2.603714 3.560694 4.124859 2.764112 2.653513 13 H 2.514011 2.848215 3.525587 2.653484 3.176483 14 H 3.297356 3.633075 3.297346 4.116022 2.989863 15 H 4.124730 3.560539 2.603649 5.069725 4.221592 16 H 3.525347 2.848030 2.514036 4.221461 4.064984 6 7 8 9 10 6 H 0.000000 7 H 2.431184 0.000000 8 H 3.053512 1.814339 0.000000 9 C 3.297454 4.124887 3.525502 0.000000 10 C 3.633083 3.560633 2.848112 1.377185 0.000000 11 C 3.297283 2.603690 2.514036 2.408161 1.377172 12 H 4.116127 5.069875 4.221617 1.075696 2.128122 13 H 2.989984 4.221754 4.065128 1.073803 2.122735 14 H 4.472316 4.115988 2.989809 2.108997 1.075608 15 H 4.115914 2.764016 2.653533 3.375190 2.128108 16 H 2.989742 2.653574 3.176535 2.694739 2.122723 11 12 13 14 15 11 C 0.000000 12 H 3.375189 0.000000 13 H 2.694753 1.814335 0.000000 14 H 2.108983 2.431197 3.053518 0.000000 15 H 1.075698 4.250038 3.751347 2.431178 0.000000 16 H 1.073802 3.751339 2.536626 3.053508 1.814338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070363 1.204330 0.252199 2 6 0 1.444490 0.000328 -0.301920 3 6 0 1.071014 -1.203830 0.252267 4 1 0 1.363902 2.125331 -0.219729 5 1 0 0.897564 1.268548 1.310061 6 1 0 1.809623 0.000394 -1.313657 7 1 0 1.365018 -2.124706 -0.219614 8 1 0 0.898205 -1.268079 1.310125 9 6 0 -1.071036 1.203848 -0.252192 10 6 0 -1.444482 -0.000367 0.301924 11 6 0 -1.070349 -1.204314 -0.252279 12 1 0 -1.365047 2.124685 0.219761 13 1 0 -0.898277 1.268175 -1.310053 14 1 0 -1.809603 -0.000513 1.313664 15 1 0 -1.363881 -2.125353 0.219582 16 1 0 -0.897512 -1.268450 -1.310137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902174 3.6544131 2.3315857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9383217435 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615049398 A.U. after 11 cycles Convg = 0.8499D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010710747 -0.004562388 -0.000443215 2 6 -0.000123680 -0.000008402 -0.004128896 3 6 0.010714251 0.004562635 -0.000445242 4 1 0.000838038 0.000556185 0.000765605 5 1 0.000290756 -0.000616189 -0.000672649 6 1 -0.000265213 -0.000000304 -0.000375943 7 1 0.000838705 -0.000555810 0.000765499 8 1 0.000291599 0.000616522 -0.000672817 9 6 -0.010718066 -0.004555896 0.000445389 10 6 0.000125851 -0.000004896 0.004127903 11 6 -0.010707965 0.004569186 0.000446813 12 1 -0.000839261 0.000555998 -0.000764787 13 1 -0.000290653 -0.000615848 0.000671621 14 1 0.000265327 -0.000000614 0.000376069 15 1 -0.000838316 -0.000557092 -0.000766803 16 1 -0.000292121 0.000616914 0.000671454 ------------------------------------------------------------------- Cartesian Forces: Max 0.010718066 RMS 0.003499154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005290073 RMS 0.002010695 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.18D-03 DEPred=-4.78D-03 R= 8.75D-01 SS= 1.41D+00 RLast= 3.79D-01 DXNew= 8.4853D-01 1.1378D+00 Trust test= 8.75D-01 RLast= 3.79D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02004 0.02168 0.02176 0.02190 0.02254 Eigenvalues --- 0.02255 0.02259 0.02299 0.02353 0.02553 Eigenvalues --- 0.02594 0.02719 0.02794 0.04281 0.14618 Eigenvalues --- 0.14685 0.15048 0.15233 0.15691 0.15726 Eigenvalues --- 0.16000 0.16000 0.16000 0.16132 0.18419 Eigenvalues --- 0.23827 0.33728 0.35255 0.36264 0.36496 Eigenvalues --- 0.36523 0.36825 0.39291 0.39305 0.39789 Eigenvalues --- 0.41465 0.45247 0.47293 0.47402 0.51675 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.81404947D-04 EMin= 2.00358571D-02 Quartic linear search produced a step of -0.07738. Iteration 1 RMS(Cart)= 0.00859323 RMS(Int)= 0.00004269 Iteration 2 RMS(Cart)= 0.00004864 RMS(Int)= 0.00002496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002496 Iteration 1 RMS(Cart)= 0.00001160 RMS(Int)= 0.00001099 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00001380 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00001476 Iteration 5 RMS(Cart)= 0.00000086 RMS(Int)= 0.00001529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60250 0.00498 0.00162 0.00731 0.00893 2.61144 R2 2.03277 0.00049 -0.00291 -0.00097 -0.00392 2.02885 R3 2.02920 -0.00015 -0.00145 -0.00016 -0.00162 2.02758 R4 4.15740 -0.00529 0.00000 0.00000 -0.00001 4.15739 R5 4.92031 -0.00278 -0.00931 -0.00491 -0.01416 4.90614 R6 4.75079 -0.00087 -0.00644 0.00668 0.00028 4.75107 R7 2.60248 0.00500 0.00163 0.00733 0.00896 2.61143 R8 2.03260 0.00045 -0.00005 0.00134 0.00129 2.03390 R9 2.03277 0.00049 -0.00292 -0.00096 -0.00391 2.02886 R10 2.02920 -0.00015 -0.00145 -0.00015 -0.00161 2.02758 R11 4.15740 -0.00529 0.00000 0.00000 -0.00001 4.15739 R12 4.92018 -0.00277 -0.00931 -0.00418 -0.01343 4.90676 R13 4.75084 -0.00087 -0.00645 0.00657 0.00015 4.75099 R14 4.92023 -0.00277 -0.00931 -0.00428 -0.01352 4.90670 R15 4.75077 -0.00087 -0.00643 0.00677 0.00037 4.75114 R16 4.92026 -0.00278 -0.00933 -0.00480 -0.01407 4.90619 R17 4.75084 -0.00087 -0.00645 0.00653 0.00011 4.75095 R18 2.60250 0.00499 0.00163 0.00731 0.00894 2.61144 R19 2.03277 0.00049 -0.00291 -0.00096 -0.00391 2.02887 R20 2.02919 -0.00015 -0.00145 -0.00015 -0.00161 2.02758 R21 2.60248 0.00499 0.00163 0.00732 0.00895 2.61143 R22 2.03260 0.00045 -0.00005 0.00134 0.00129 2.03390 R23 2.03278 0.00048 -0.00292 -0.00098 -0.00393 2.02885 R24 2.02919 -0.00014 -0.00145 -0.00015 -0.00161 2.02758 A1 2.09194 -0.00063 0.00314 0.00092 0.00411 2.09605 A2 2.08562 0.00054 0.00090 0.00464 0.00558 2.09120 A3 2.00966 -0.00064 -0.00200 -0.00109 -0.00308 2.00659 A4 2.12802 0.00194 -0.00289 0.00279 -0.00012 2.12790 A5 2.06080 -0.00077 0.00092 0.00046 0.00140 2.06220 A6 2.06080 -0.00077 0.00092 0.00046 0.00140 2.06219 A7 2.09195 -0.00063 0.00315 0.00085 0.00405 2.09599 A8 2.08563 0.00054 0.00090 0.00460 0.00553 2.09116 A9 2.00967 -0.00064 -0.00200 -0.00113 -0.00312 2.00656 A10 2.09195 -0.00064 0.00314 0.00086 0.00404 2.09599 A11 2.08563 0.00054 0.00090 0.00460 0.00554 2.09117 A12 2.00967 -0.00064 -0.00200 -0.00113 -0.00310 2.00656 A13 2.12802 0.00194 -0.00289 0.00278 -0.00012 2.12790 A14 2.06080 -0.00077 0.00092 0.00045 0.00139 2.06219 A15 2.06080 -0.00077 0.00092 0.00046 0.00141 2.06220 A16 2.09194 -0.00063 0.00314 0.00092 0.00412 2.09605 A17 2.08563 0.00054 0.00090 0.00463 0.00556 2.09119 A18 2.00967 -0.00064 -0.00200 -0.00111 -0.00309 2.00658 D1 -3.11979 -0.00231 0.00633 -0.00987 -0.00348 -3.12328 D2 -0.25908 -0.00085 0.00258 0.00531 0.00792 -0.25115 D3 0.50031 -0.00042 0.00157 -0.02003 -0.01847 0.48184 D4 -2.92216 0.00104 -0.00219 -0.00484 -0.00706 -2.92923 D5 3.11976 0.00232 -0.00634 0.01015 0.00376 3.12352 D6 -0.50026 0.00042 -0.00157 0.01993 0.01837 -0.48189 D7 0.25904 0.00085 -0.00259 -0.00503 -0.00765 0.25140 D8 2.92221 -0.00105 0.00218 0.00475 0.00696 2.92917 D9 -3.11976 -0.00232 0.00633 -0.01017 -0.00378 -3.12354 D10 -0.25903 -0.00086 0.00258 0.00499 0.00760 -0.25143 D11 0.50029 -0.00042 0.00157 -0.01999 -0.01843 0.48186 D12 -2.92217 0.00104 -0.00218 -0.00483 -0.00705 -2.92922 D13 3.11981 0.00231 -0.00634 0.00981 0.00341 3.12323 D14 -0.50025 0.00042 -0.00157 0.01990 0.01834 -0.48190 D15 0.25909 0.00084 -0.00259 -0.00535 -0.00797 0.25112 D16 2.92221 -0.00105 0.00218 0.00474 0.00696 2.92917 Item Value Threshold Converged? Maximum Force 0.004995 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.021028 0.001800 NO RMS Displacement 0.008590 0.001200 NO Predicted change in Energy=-1.688260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064350 -1.208504 0.277910 2 6 0 -1.443055 -0.000375 -0.275883 3 6 0 -1.064334 1.207852 0.277684 4 1 0 -1.361189 -2.130043 -0.186112 5 1 0 -0.867042 -1.274401 1.330498 6 1 0 -1.825197 -0.000465 -1.282050 7 1 0 -1.361380 2.129285 -0.186430 8 1 0 -0.867083 1.273919 1.330276 9 6 0 1.064302 -1.207830 -0.277811 10 6 0 1.443072 0.000329 0.275880 11 6 0 1.064387 1.208525 -0.277773 12 1 0 1.361353 -2.129321 0.186188 13 1 0 0.866991 -1.273773 -1.330397 14 1 0 1.825225 0.000294 1.282042 15 1 0 1.361223 2.130005 0.186361 16 1 0 0.867116 1.274547 -1.330363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381912 0.000000 3 C 2.416357 1.381912 0.000000 4 H 1.073621 2.133130 3.383012 0.000000 5 H 1.072947 2.129647 2.703502 1.810086 0.000000 6 H 2.114644 1.076292 2.114643 2.439566 3.060455 7 H 3.382998 2.133102 1.073627 4.259327 3.759058 8 H 2.703482 2.129629 1.072950 3.759060 2.548320 9 C 2.199997 2.782947 3.267291 2.596515 2.514196 10 C 2.783604 2.938397 2.783020 3.551873 2.841441 11 C 3.268384 2.783650 2.199997 4.127693 3.532970 12 H 2.596219 3.551145 4.126628 2.747880 2.646900 13 H 2.514158 2.840749 3.531913 2.647144 3.176041 14 H 3.289243 3.620606 3.288843 4.104516 2.979178 15 H 4.127642 3.551924 2.596543 5.069346 4.226606 16 H 3.533079 2.841521 2.514113 4.226805 4.072422 6 7 8 9 10 6 H 0.000000 7 H 2.439538 0.000000 8 H 3.060439 1.810077 0.000000 9 C 3.288682 4.126575 3.532035 0.000000 10 C 3.620598 3.551216 2.840880 1.381915 0.000000 11 C 3.289365 2.596245 2.514095 2.416355 1.381909 12 H 4.103883 5.068318 4.225744 1.073630 2.133104 13 H 2.978510 4.225530 4.071478 1.072949 2.129632 14 H 4.460959 4.104079 2.978753 2.114642 1.076292 15 H 4.104681 2.748007 2.647031 3.383010 2.133127 16 H 2.979352 2.646764 3.175917 2.703505 2.129642 11 12 13 14 15 11 C 0.000000 12 H 3.382997 0.000000 13 H 2.703476 1.810080 0.000000 14 H 2.114645 2.439536 3.060442 0.000000 15 H 1.073619 4.259326 3.759059 2.439566 0.000000 16 H 1.072949 3.759058 2.548319 3.060450 1.810083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072666 -1.206365 -0.254237 2 6 0 1.436605 0.002535 0.307714 3 6 0 1.067782 1.209987 -0.254167 4 1 0 1.361030 -2.127294 0.216293 5 1 0 0.898805 -1.272680 -1.310925 6 1 0 1.796413 0.003235 1.322082 7 1 0 1.352642 2.132025 0.216340 8 1 0 0.893713 1.275635 -1.310866 9 6 0 -1.067747 -1.209965 0.254297 10 6 0 -1.436616 -0.002583 -0.307709 11 6 0 -1.072693 1.206384 0.254102 12 1 0 -1.352614 -2.132062 -0.216095 13 1 0 -0.893617 -1.275490 1.310992 14 1 0 -1.796435 -0.003407 -1.322072 15 1 0 -1.361052 2.127255 -0.216539 16 1 0 -0.898871 1.272824 1.310791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573437 3.6704408 2.3334168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7554723589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615170121 A.U. after 11 cycles Convg = 0.9985D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011117322 0.000941259 -0.003406936 2 6 -0.000693957 0.000014525 0.001045496 3 6 0.011064501 -0.000878488 -0.003392000 4 1 -0.000168250 -0.000335848 -0.000309326 5 1 -0.000076373 0.000140797 -0.000030630 6 1 0.000084304 -0.000001136 0.000281819 7 1 -0.000173898 0.000333826 -0.000303305 8 1 -0.000078486 -0.000139112 -0.000032524 9 6 -0.011063572 0.000876005 0.003404408 10 6 0.000691342 -0.000013992 -0.001043407 11 6 -0.011116623 -0.000941844 0.003392418 12 1 0.000174601 -0.000332576 0.000301751 13 1 0.000076469 0.000138789 0.000031830 14 1 -0.000084126 0.000001012 -0.000281841 15 1 0.000167868 0.000337351 0.000310539 16 1 0.000078878 -0.000140569 0.000031708 ------------------------------------------------------------------- Cartesian Forces: Max 0.011117322 RMS 0.003372331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005199242 RMS 0.001429961 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.21D-04 DEPred=-1.69D-04 R= 7.15D-01 SS= 1.41D+00 RLast= 5.69D-02 DXNew= 1.4270D+00 1.7075D-01 Trust test= 7.15D-01 RLast= 5.69D-02 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02004 0.02165 0.02174 0.02192 0.02254 Eigenvalues --- 0.02254 0.02259 0.02299 0.02344 0.02528 Eigenvalues --- 0.02567 0.02685 0.02756 0.05325 0.14712 Eigenvalues --- 0.14759 0.15104 0.15291 0.15715 0.15746 Eigenvalues --- 0.16000 0.16000 0.16000 0.16441 0.18407 Eigenvalues --- 0.23837 0.33918 0.35223 0.36281 0.36496 Eigenvalues --- 0.36622 0.36802 0.39293 0.39317 0.39800 Eigenvalues --- 0.41463 0.45208 0.47301 0.47401 0.53726 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30572767D-05 EMin= 2.00358373D-02 Quartic linear search produced a step of -0.22274. Iteration 1 RMS(Cart)= 0.00441112 RMS(Int)= 0.00001059 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61144 -0.00080 -0.00199 0.00131 -0.00068 2.61075 R2 2.02885 0.00154 0.00087 0.00075 0.00162 2.03047 R3 2.02758 0.00057 0.00036 -0.00018 0.00018 2.02776 R4 4.15739 -0.00520 0.00000 0.00000 0.00000 4.15739 R5 4.90614 -0.00185 0.00315 0.00144 0.00460 4.91074 R6 4.75107 -0.00127 -0.00006 -0.00460 -0.00466 4.74641 R7 2.61143 -0.00082 -0.00199 0.00128 -0.00072 2.61072 R8 2.03390 -0.00029 -0.00029 -0.00034 -0.00062 2.03327 R9 2.02886 0.00148 0.00087 0.00066 0.00153 2.03039 R10 2.02758 0.00056 0.00036 -0.00020 0.00016 2.02774 R11 4.15739 -0.00520 0.00000 0.00000 0.00000 4.15739 R12 4.90676 -0.00195 0.00299 -0.00216 0.00083 4.90759 R13 4.75099 -0.00127 -0.00003 -0.00469 -0.00472 4.74626 R14 4.90670 -0.00195 0.00301 -0.00204 0.00098 4.90768 R15 4.75114 -0.00128 -0.00008 -0.00495 -0.00504 4.74610 R16 4.90619 -0.00186 0.00313 0.00133 0.00446 4.91065 R17 4.75095 -0.00126 -0.00003 -0.00439 -0.00442 4.74654 R18 2.61144 -0.00082 -0.00199 0.00127 -0.00072 2.61072 R19 2.02887 0.00148 0.00087 0.00065 0.00152 2.03039 R20 2.02758 0.00057 0.00036 -0.00019 0.00017 2.02775 R21 2.61143 -0.00079 -0.00199 0.00131 -0.00068 2.61075 R22 2.03390 -0.00029 -0.00029 -0.00034 -0.00062 2.03327 R23 2.02885 0.00154 0.00088 0.00076 0.00163 2.03048 R24 2.02758 0.00057 0.00036 -0.00019 0.00017 2.02775 A1 2.09605 -0.00089 -0.00092 0.00002 -0.00089 2.09516 A2 2.09120 -0.00051 -0.00124 0.00009 -0.00114 2.09006 A3 2.00659 0.00035 0.00069 -0.00023 0.00046 2.00705 A4 2.12790 0.00067 0.00003 0.00169 0.00172 2.12962 A5 2.06220 -0.00029 -0.00031 -0.00110 -0.00141 2.06079 A6 2.06219 -0.00028 -0.00031 -0.00106 -0.00137 2.06083 A7 2.09599 -0.00085 -0.00090 0.00038 -0.00051 2.09548 A8 2.09116 -0.00051 -0.00123 0.00029 -0.00093 2.09023 A9 2.00656 0.00034 0.00069 -0.00006 0.00064 2.00720 A10 2.09599 -0.00085 -0.00090 0.00038 -0.00051 2.09548 A11 2.09117 -0.00051 -0.00123 0.00028 -0.00095 2.09022 A12 2.00656 0.00034 0.00069 -0.00007 0.00063 2.00719 A13 2.12790 0.00067 0.00003 0.00169 0.00172 2.12962 A14 2.06219 -0.00028 -0.00031 -0.00105 -0.00136 2.06083 A15 2.06220 -0.00029 -0.00031 -0.00110 -0.00141 2.06079 A16 2.09605 -0.00089 -0.00092 0.00002 -0.00089 2.09516 A17 2.09119 -0.00050 -0.00124 0.00011 -0.00112 2.09007 A18 2.00658 0.00035 0.00069 -0.00022 0.00047 2.00706 D1 -3.12328 -0.00161 0.00078 0.00321 0.00398 -3.11929 D2 -0.25115 -0.00122 -0.00177 0.00104 -0.00072 -0.25188 D3 0.48184 0.00086 0.00411 0.00357 0.00768 0.48952 D4 -2.92923 0.00125 0.00157 0.00140 0.00298 -2.92625 D5 3.12352 0.00155 -0.00084 -0.00488 -0.00572 3.11780 D6 -0.48189 -0.00085 -0.00409 -0.00341 -0.00751 -0.48940 D7 0.25140 0.00116 0.00170 -0.00271 -0.00101 0.25039 D8 2.92917 -0.00124 -0.00155 -0.00124 -0.00279 2.92638 D9 -3.12354 -0.00154 0.00084 0.00492 0.00576 -3.11778 D10 -0.25143 -0.00116 -0.00169 0.00278 0.00108 -0.25035 D11 0.48186 0.00085 0.00411 0.00351 0.00761 0.48947 D12 -2.92922 0.00124 0.00157 0.00136 0.00293 -2.92629 D13 3.12323 0.00161 -0.00076 -0.00313 -0.00389 3.11934 D14 -0.48190 -0.00085 -0.00409 -0.00342 -0.00751 -0.48941 D15 0.25112 0.00122 0.00177 -0.00099 0.00078 0.25191 D16 2.92917 -0.00124 -0.00155 -0.00128 -0.00283 2.92634 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.013189 0.001800 NO RMS Displacement 0.004409 0.001200 NO Predicted change in Energy=-1.726341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.063752 -1.207492 0.275358 2 6 0 -1.447007 0.000740 -0.274164 3 6 0 -1.066022 1.209366 0.276018 4 1 0 -1.361237 -2.128874 -0.190547 5 1 0 -0.865705 -1.274867 1.327813 6 1 0 -1.832176 0.000634 -1.278822 7 1 0 -1.363897 2.130574 -0.189880 8 1 0 -0.867954 1.276689 1.328462 9 6 0 1.066075 -1.209386 -0.275846 10 6 0 1.447001 -0.000662 0.274172 11 6 0 1.063715 1.207476 -0.275531 12 1 0 1.363957 -2.130511 0.190205 13 1 0 0.868102 -1.276870 -1.328300 14 1 0 1.832159 -0.000400 1.278834 15 1 0 1.361188 2.128939 0.190226 16 1 0 0.865592 1.274688 -1.327977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381551 0.000000 3 C 2.416860 1.381531 0.000000 4 H 1.074481 2.132980 3.383590 0.000000 5 H 1.073043 2.128712 2.705146 1.811159 0.000000 6 H 2.113179 1.075961 2.113185 2.437403 3.058679 7 H 3.383670 2.133121 1.074437 4.259449 3.761465 8 H 2.705276 2.128793 1.073034 3.761459 2.551557 9 C 2.199998 2.789263 3.271201 2.597033 2.511530 10 C 2.785736 2.945498 2.789168 3.554076 2.842951 11 C 3.265221 2.785667 2.199998 4.125391 3.529221 12 H 2.598652 3.558004 4.131216 2.751665 2.645312 13 H 2.511692 2.846616 3.534975 2.643927 3.171913 14 H 3.293986 3.628325 3.296761 4.109412 2.984148 15 H 4.125453 3.553991 2.596984 5.068093 4.223631 16 H 3.529061 2.842812 2.511613 4.223358 4.068272 6 7 8 9 10 6 H 0.000000 7 H 2.437565 0.000000 8 H 3.058753 1.811199 0.000000 9 C 3.296964 4.131281 3.534804 0.000000 10 C 3.628333 3.557901 2.846431 1.381535 0.000000 11 C 3.293820 2.598605 2.511758 2.416863 1.381549 12 H 4.112797 5.073707 4.229193 1.074435 2.133121 13 H 2.987636 4.229480 4.073444 1.073037 2.128791 14 H 4.468665 4.112536 2.987312 2.113188 1.075961 15 H 4.109180 2.751468 2.644048 3.383597 2.132982 16 H 2.983887 2.645454 3.172043 2.705142 2.128717 11 12 13 14 15 11 C 0.000000 12 H 3.383669 0.000000 13 H 2.705285 1.811197 0.000000 14 H 2.113178 2.437560 3.058747 0.000000 15 H 1.074483 4.259451 3.761462 2.437410 0.000000 16 H 1.073040 3.761466 2.551559 3.058688 1.811160 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.057158 1.218002 0.253640 2 6 0 1.440950 0.013712 -0.304100 3 6 0 1.083506 -1.198714 0.253469 4 1 0 1.335732 2.142356 -0.218033 5 1 0 0.880310 1.283277 1.309995 6 1 0 1.805190 0.017773 -1.316526 7 1 0 1.380816 -2.116854 -0.218801 8 1 0 0.907977 -1.268130 1.309771 9 6 0 -1.083551 1.198744 -0.253299 10 6 0 -1.440940 -0.013779 0.304105 11 6 0 -1.057121 -1.217974 -0.253816 12 1 0 -1.380865 2.116802 0.219125 13 1 0 -0.908120 1.268321 -1.309609 14 1 0 -1.805167 -0.017996 1.316535 15 1 0 -1.335686 -2.142410 0.217708 16 1 0 -0.880198 -1.283086 -1.310164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5598027 3.6629662 2.3287632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6820487094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615182778 A.U. after 13 cycles Convg = 0.5409D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010793035 0.000005259 -0.002645225 2 6 0.000158558 -0.000080343 -0.000059655 3 6 0.011081871 -0.000334976 -0.002669227 4 1 0.000005124 0.000174155 0.000067690 5 1 -0.000062662 -0.000018748 -0.000090605 6 1 -0.000015594 0.000006207 -0.000038047 7 1 0.000037065 -0.000157527 0.000029178 8 1 -0.000061958 0.000009199 -0.000083894 9 6 -0.011084380 0.000339869 0.002654966 10 6 -0.000156325 0.000075259 0.000057335 11 6 -0.010791953 -0.000003204 0.002662122 12 1 -0.000038688 0.000156452 -0.000027874 13 1 0.000063648 -0.000009274 0.000085263 14 1 0.000015408 -0.000004935 0.000038024 15 1 -0.000003719 -0.000175547 -0.000068728 16 1 0.000060571 0.000018151 0.000088675 ------------------------------------------------------------------- Cartesian Forces: Max 0.011084380 RMS 0.003251140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005425328 RMS 0.001463919 Search for a local minimum. Step number 5 out of a maximum of 68 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 2 3 4 5 DE= -1.27D-05 DEPred=-1.73D-05 R= 7.33D-01 SS= 1.41D+00 RLast= 2.30D-02 DXNew= 1.4270D+00 6.8998D-02 Trust test= 7.33D-01 RLast= 2.30D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.01876 0.02166 0.02175 0.02177 0.02222 Eigenvalues --- 0.02254 0.02259 0.02348 0.02414 0.02532 Eigenvalues --- 0.02572 0.02695 0.02756 0.07588 0.14665 Eigenvalues --- 0.14700 0.15107 0.15267 0.15707 0.15739 Eigenvalues --- 0.16000 0.16000 0.16009 0.17216 0.18396 Eigenvalues --- 0.23910 0.34891 0.35260 0.36290 0.36496 Eigenvalues --- 0.36827 0.36940 0.39294 0.39315 0.39499 Eigenvalues --- 0.42082 0.45216 0.47297 0.47505 0.52979 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.67807649D-06. DIIS coeffs: 0.78732 0.21268 Iteration 1 RMS(Cart)= 0.00748848 RMS(Int)= 0.00002245 Iteration 2 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61075 -0.00035 0.00014 -0.00064 -0.00050 2.61025 R2 2.03047 0.00092 -0.00035 0.00034 -0.00001 2.03047 R3 2.02776 0.00036 -0.00004 -0.00026 -0.00030 2.02745 R4 4.15739 -0.00543 0.00000 0.00000 0.00000 4.15740 R5 4.91074 -0.00253 -0.00098 -0.00741 -0.00839 4.90235 R6 4.74641 -0.00098 0.00099 -0.00184 -0.00085 4.74556 R7 2.61072 -0.00021 0.00015 -0.00047 -0.00031 2.61040 R8 2.03327 0.00004 0.00013 -0.00032 -0.00019 2.03308 R9 2.03039 0.00123 -0.00033 0.00079 0.00047 2.03086 R10 2.02774 0.00039 -0.00003 -0.00021 -0.00024 2.02750 R11 4.15739 -0.00542 0.00000 0.00000 0.00000 4.15740 R12 4.90759 -0.00199 -0.00018 0.00871 0.00853 4.91611 R13 4.74626 -0.00095 0.00100 -0.00044 0.00057 4.74683 R14 4.90768 -0.00200 -0.00021 0.00862 0.00841 4.91609 R15 4.74610 -0.00094 0.00107 -0.00031 0.00077 4.74687 R16 4.91065 -0.00252 -0.00095 -0.00732 -0.00827 4.90238 R17 4.74654 -0.00099 0.00094 -0.00196 -0.00102 4.74551 R18 2.61072 -0.00022 0.00015 -0.00047 -0.00032 2.61040 R19 2.03039 0.00123 -0.00032 0.00079 0.00047 2.03086 R20 2.02775 0.00038 -0.00004 -0.00021 -0.00025 2.02750 R21 2.61075 -0.00035 0.00014 -0.00064 -0.00050 2.61025 R22 2.03327 0.00004 0.00013 -0.00032 -0.00019 2.03308 R23 2.03048 0.00091 -0.00035 0.00033 -0.00001 2.03047 R24 2.02775 0.00037 -0.00004 -0.00026 -0.00030 2.02746 A1 2.09516 -0.00091 0.00019 0.00022 0.00041 2.09557 A2 2.09006 -0.00021 0.00024 0.00016 0.00040 2.09046 A3 2.00705 0.00017 -0.00010 0.00061 0.00051 2.00757 A4 2.12962 0.00068 -0.00037 0.00037 0.00001 2.12963 A5 2.06079 -0.00021 0.00030 -0.00035 -0.00005 2.06074 A6 2.06083 -0.00026 0.00029 -0.00056 -0.00026 2.06056 A7 2.09548 -0.00113 0.00011 -0.00148 -0.00138 2.09411 A8 2.09023 -0.00020 0.00020 -0.00070 -0.00051 2.08972 A9 2.00720 0.00022 -0.00014 -0.00013 -0.00027 2.00693 A10 2.09548 -0.00113 0.00011 -0.00148 -0.00137 2.09411 A11 2.09022 -0.00020 0.00020 -0.00069 -0.00049 2.08973 A12 2.00719 0.00022 -0.00013 -0.00012 -0.00026 2.00693 A13 2.12962 0.00068 -0.00037 0.00037 0.00001 2.12963 A14 2.06083 -0.00026 0.00029 -0.00055 -0.00026 2.06056 A15 2.06079 -0.00021 0.00030 -0.00035 -0.00005 2.06074 A16 2.09516 -0.00091 0.00019 0.00022 0.00040 2.09557 A17 2.09007 -0.00021 0.00024 0.00014 0.00038 2.09045 A18 2.00706 0.00017 -0.00010 0.00061 0.00051 2.00756 D1 -3.11929 -0.00189 -0.00085 0.00642 0.00557 -3.11373 D2 -0.25188 -0.00104 0.00015 0.00410 0.00425 -0.24763 D3 0.48952 0.00035 -0.00163 0.00385 0.00222 0.49174 D4 -2.92625 0.00121 -0.00063 0.00153 0.00090 -2.92535 D5 3.11780 0.00223 0.00122 0.00153 0.00275 3.12055 D6 -0.48940 -0.00039 0.00160 -0.00410 -0.00251 -0.49191 D7 0.25039 0.00137 0.00021 0.00382 0.00403 0.25442 D8 2.92638 -0.00126 0.00059 -0.00182 -0.00123 2.92515 D9 -3.11778 -0.00223 -0.00123 -0.00155 -0.00278 -3.12056 D10 -0.25035 -0.00137 -0.00023 -0.00385 -0.00408 -0.25443 D11 0.48947 0.00039 -0.00162 0.00402 0.00241 0.49188 D12 -2.92629 0.00125 -0.00062 0.00173 0.00111 -2.92518 D13 3.11934 0.00189 0.00083 -0.00645 -0.00562 3.11371 D14 -0.48941 -0.00036 0.00160 -0.00395 -0.00235 -0.49176 D15 0.25191 0.00104 -0.00017 -0.00413 -0.00429 0.24761 D16 2.92634 -0.00121 0.00060 -0.00163 -0.00102 2.92532 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.012224 0.001800 NO RMS Displacement 0.007488 0.001200 NO Predicted change in Energy=-7.505933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069263 -1.213231 0.276555 2 6 0 -1.447974 -0.004183 -0.273657 3 6 0 -1.060627 1.203241 0.274302 4 1 0 -1.367199 -2.134005 -0.190254 5 1 0 -0.871579 -1.281095 1.328882 6 1 0 -1.833719 -0.003661 -1.277986 7 1 0 -1.358086 2.124701 -0.191933 8 1 0 -0.862777 1.270957 1.326632 9 6 0 1.060619 -1.203228 -0.274354 10 6 0 1.447978 0.004167 0.273661 11 6 0 1.069282 1.213243 -0.276499 12 1 0 1.358075 -2.124713 0.191835 13 1 0 0.862742 -1.270895 -1.326681 14 1 0 1.833722 0.003597 1.277990 15 1 0 1.367218 2.133993 0.190357 16 1 0 0.871626 1.281156 -1.328830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381287 0.000000 3 C 2.416489 1.381365 0.000000 4 H 1.074477 2.132985 3.383343 0.000000 5 H 1.072883 2.128584 2.705514 1.811317 0.000000 6 H 2.112830 1.075861 2.112791 2.437041 3.058319 7 H 3.383001 2.132348 1.074684 4.258716 3.761518 8 H 2.704901 2.128230 1.072907 3.761536 2.552068 9 C 2.200000 2.780422 3.254505 2.601483 2.511935 10 C 2.796171 2.947229 2.780446 3.565420 2.854074 11 C 3.281315 2.796196 2.199999 4.141008 3.544844 12 H 2.594214 3.547850 4.114875 2.751944 2.641198 13 H 2.511242 2.837750 3.519069 2.647464 3.171749 14 H 3.303161 3.630041 3.289954 4.119585 2.995276 15 H 4.140988 3.565447 2.601496 5.083081 4.239255 16 H 3.544896 2.854125 2.511913 4.239342 4.082564 6 7 8 9 10 6 H 0.000000 7 H 2.436322 0.000000 8 H 3.058009 1.811146 0.000000 9 C 3.289898 4.114856 3.519119 0.000000 10 C 3.630042 3.547877 2.837797 1.381366 0.000000 11 C 3.303218 2.594229 2.511218 2.416488 1.381286 12 H 4.104483 5.057897 4.213137 1.074684 2.132348 13 H 2.979791 4.213051 4.059371 1.072906 2.128234 14 H 4.470257 4.104558 2.979878 2.112792 1.075861 15 H 4.119660 2.752002 2.647419 3.383342 2.132983 16 H 2.995369 2.641158 3.171709 2.705514 2.128581 11 12 13 14 15 11 C 0.000000 12 H 3.383000 0.000000 13 H 2.704900 1.811147 0.000000 14 H 2.112830 2.436325 3.058013 0.000000 15 H 1.074477 4.258716 3.761537 2.437038 0.000000 16 H 1.072884 3.761515 2.552067 3.058316 1.811317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.128172 -1.164098 -0.252687 2 6 0 1.440746 0.061053 0.303422 3 6 0 1.010936 1.249545 -0.254179 4 1 0 1.457477 -2.070293 0.221516 5 1 0 0.955494 -1.241357 -1.308760 6 1 0 1.805271 0.079463 1.315479 7 1 0 1.257011 2.183700 0.216721 8 1 0 0.832001 1.307721 -1.310459 9 6 0 -1.010924 -1.249535 0.254233 10 6 0 -1.440744 -0.061072 -0.303422 11 6 0 -1.128185 1.164105 0.252633 12 1 0 -1.256997 -2.183714 -0.216620 13 1 0 -0.831966 -1.307661 1.310511 14 1 0 -1.805266 -0.079531 -1.315480 15 1 0 -1.457489 2.070276 -0.221618 16 1 0 -0.955538 1.241412 1.308709 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5625021 3.6606004 2.3280767 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6824635768 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615154726 A.U. after 13 cycles Convg = 0.5985D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011499044 0.000614419 -0.002657951 2 6 0.000375052 0.000347899 -0.000312012 3 6 0.010196642 0.000896518 -0.002619104 4 1 0.000124564 0.000168849 0.000040645 5 1 0.000004721 -0.000021234 0.000023836 6 1 -0.000035348 -0.000025461 -0.000123609 7 1 -0.000024608 -0.000248021 0.000219724 8 1 0.000010361 0.000063197 0.000003368 9 6 -0.010196664 -0.000896554 0.002624116 10 6 -0.000374879 -0.000348314 0.000312004 11 6 -0.011499098 -0.000613938 0.002652819 12 1 0.000025198 0.000247997 -0.000219889 13 1 -0.000010819 -0.000062961 -0.000003647 14 1 0.000035315 0.000025023 0.000123614 15 1 -0.000125121 -0.000168865 -0.000040547 16 1 -0.000004360 0.000021447 -0.000023369 ------------------------------------------------------------------- Cartesian Forces: Max 0.011499098 RMS 0.003239360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005493747 RMS 0.001556134 Search for a local minimum. Step number 6 out of a maximum of 68 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 2 3 4 5 6 DE= 2.81D-05 DEPred=-7.51D-06 R=-3.74D+00 Trust test=-3.74D+00 RLast= 2.16D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02052 0.02166 0.02175 0.02188 0.02254 Eigenvalues --- 0.02258 0.02321 0.02349 0.02533 0.02536 Eigenvalues --- 0.02574 0.02724 0.04907 0.12641 0.14655 Eigenvalues --- 0.14671 0.15265 0.15323 0.15704 0.15738 Eigenvalues --- 0.16000 0.16000 0.16719 0.18394 0.20875 Eigenvalues --- 0.24552 0.34834 0.35267 0.36289 0.36496 Eigenvalues --- 0.36834 0.36837 0.38916 0.39292 0.39320 Eigenvalues --- 0.45217 0.45303 0.47296 0.49954 0.57510 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.26154408D-05. DIIS coeffs: 0.15387 0.64472 0.20141 Iteration 1 RMS(Cart)= 0.00631290 RMS(Int)= 0.00001586 Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61025 0.00032 0.00056 -0.00054 0.00002 2.61027 R2 2.03047 0.00174 -0.00032 -0.00013 -0.00045 2.03001 R3 2.02745 0.00052 0.00022 -0.00020 0.00002 2.02748 R4 4.15740 -0.00549 0.00000 0.00000 0.00000 4.15739 R5 4.90235 -0.00112 0.00617 -0.00023 0.00594 4.90830 R6 4.74556 -0.00084 0.00166 0.00120 0.00286 4.74842 R7 2.61040 -0.00029 0.00041 -0.00055 -0.00014 2.61027 R8 2.03308 0.00013 0.00029 -0.00003 0.00026 2.03334 R9 2.03086 0.00031 -0.00070 -0.00011 -0.00081 2.03005 R10 2.02750 0.00042 0.00017 -0.00019 -0.00002 2.02748 R11 4.15740 -0.00549 0.00000 0.00000 0.00000 4.15739 R12 4.91611 -0.00351 -0.00738 -0.00010 -0.00748 4.90863 R13 4.74683 -0.00102 0.00047 0.00111 0.00158 4.74841 R14 4.91609 -0.00351 -0.00731 -0.00019 -0.00751 4.90859 R15 4.74687 -0.00102 0.00037 0.00127 0.00164 4.74851 R16 4.90238 -0.00112 0.00610 -0.00014 0.00596 4.90834 R17 4.74551 -0.00084 0.00175 0.00107 0.00282 4.74834 R18 2.61040 -0.00029 0.00041 -0.00055 -0.00013 2.61027 R19 2.03086 0.00031 -0.00070 -0.00011 -0.00081 2.03005 R20 2.02750 0.00042 0.00018 -0.00019 -0.00002 2.02748 R21 2.61025 0.00032 0.00056 -0.00054 0.00002 2.61027 R22 2.03308 0.00013 0.00029 -0.00003 0.00026 2.03334 R23 2.03047 0.00174 -0.00032 -0.00014 -0.00046 2.03001 R24 2.02746 0.00052 0.00022 -0.00019 0.00002 2.02748 A1 2.09557 -0.00147 -0.00017 -0.00041 -0.00058 2.09499 A2 2.09046 -0.00014 -0.00011 -0.00003 -0.00014 2.09032 A3 2.00757 0.00025 -0.00053 0.00013 -0.00040 2.00717 A4 2.12963 0.00079 -0.00035 -0.00054 -0.00090 2.12873 A5 2.06074 -0.00040 0.00032 0.00024 0.00056 2.06130 A6 2.06056 -0.00015 0.00050 0.00024 0.00074 2.06131 A7 2.09411 -0.00050 0.00127 -0.00023 0.00104 2.09515 A8 2.08972 -0.00020 0.00062 0.00003 0.00065 2.09037 A9 2.00693 0.00004 0.00010 -0.00001 0.00009 2.00702 A10 2.09411 -0.00050 0.00126 -0.00023 0.00104 2.09515 A11 2.08973 -0.00020 0.00061 0.00004 0.00065 2.09038 A12 2.00693 0.00004 0.00009 0.00000 0.00009 2.00703 A13 2.12963 0.00079 -0.00035 -0.00055 -0.00090 2.12873 A14 2.06056 -0.00015 0.00050 0.00024 0.00074 2.06131 A15 2.06074 -0.00040 0.00033 0.00024 0.00056 2.06130 A16 2.09557 -0.00147 -0.00016 -0.00041 -0.00057 2.09499 A17 2.09045 -0.00014 -0.00010 -0.00005 -0.00014 2.09031 A18 2.00756 0.00025 -0.00053 0.00012 -0.00040 2.00716 D1 -3.11373 -0.00293 -0.00551 -0.00022 -0.00574 -3.11946 D2 -0.24763 -0.00194 -0.00345 -0.00044 -0.00389 -0.25152 D3 0.49174 0.00032 -0.00342 0.00050 -0.00293 0.48881 D4 -2.92535 0.00131 -0.00136 0.00028 -0.00108 -2.92643 D5 3.12055 0.00140 -0.00117 -0.00005 -0.00122 3.11933 D6 -0.49191 -0.00016 0.00364 -0.00054 0.00309 -0.48881 D7 0.25442 0.00044 -0.00321 0.00017 -0.00304 0.25138 D8 2.92515 -0.00112 0.00160 -0.00032 0.00128 2.92643 D9 -3.12056 -0.00140 0.00119 0.00003 0.00122 -3.11934 D10 -0.25443 -0.00044 0.00323 -0.00021 0.00303 -0.25140 D11 0.49188 0.00016 -0.00357 0.00047 -0.00309 0.48878 D12 -2.92518 0.00112 -0.00153 0.00024 -0.00129 -2.92647 D13 3.11371 0.00294 0.00554 0.00018 0.00572 3.11944 D14 -0.49176 -0.00032 0.00350 -0.00060 0.00290 -0.48886 D15 0.24761 0.00194 0.00347 0.00042 0.00389 0.25150 D16 2.92532 -0.00131 0.00144 -0.00036 0.00107 2.92639 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.011591 0.001800 NO RMS Displacement 0.006318 0.001200 NO Predicted change in Energy=-3.109936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064547 -1.208085 0.276347 2 6 0 -1.446377 -0.000247 -0.274392 3 6 0 -1.064917 1.207749 0.276249 4 1 0 -1.362066 -2.129326 -0.189251 5 1 0 -0.867234 -1.274962 1.328820 6 1 0 -1.830784 -0.000348 -1.279379 7 1 0 -1.362536 2.128962 -0.189381 8 1 0 -0.867615 1.274831 1.328714 9 6 0 1.064897 -1.207732 -0.276336 10 6 0 1.446388 0.000216 0.274392 11 6 0 1.064574 1.208101 -0.276253 12 1 0 1.362515 -2.128985 0.189217 13 1 0 0.867551 -1.274729 -1.328797 14 1 0 1.830801 0.000234 1.279376 15 1 0 1.362096 2.129301 0.189420 16 1 0 0.867293 1.275061 -1.328728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381297 0.000000 3 C 2.415834 1.381294 0.000000 4 H 1.074236 2.132448 3.382463 0.000000 5 H 1.072894 2.128519 2.703856 1.810893 0.000000 6 H 2.113299 1.075996 2.113298 2.437340 3.058720 7 H 3.382541 2.132554 1.074254 4.258288 3.759914 8 H 2.703910 2.128553 1.072898 3.759917 2.549792 9 C 2.199998 2.786489 3.267416 2.597512 2.512802 10 C 2.786537 2.944359 2.786538 3.554901 2.844423 11 C 3.267487 2.786571 2.199998 4.127295 3.531818 12 H 2.597360 3.554762 4.127202 2.750741 2.645719 13 H 2.512754 2.844352 3.531757 2.645769 3.173705 14 H 3.293803 3.626857 3.293864 4.109293 2.984621 15 H 4.127262 3.554942 2.597535 5.069551 4.225772 16 H 3.531895 2.844486 2.512752 4.225908 4.071088 6 7 8 9 10 6 H 0.000000 7 H 2.437481 0.000000 8 H 3.058746 1.810829 0.000000 9 C 3.293758 4.127168 3.531841 0.000000 10 C 3.626853 3.554813 2.844441 1.381295 0.000000 11 C 3.293889 2.597382 2.512712 2.415832 1.381295 12 H 4.109140 5.069453 4.225860 1.074255 2.132554 13 H 2.984545 4.225716 4.071047 1.072897 2.128556 14 H 4.467039 4.109274 2.984707 2.113299 1.075996 15 H 4.109411 2.750838 2.645698 3.382461 2.132446 16 H 2.984749 2.645638 3.173626 2.703855 2.128514 11 12 13 14 15 11 C 0.000000 12 H 3.382539 0.000000 13 H 2.703906 1.810831 0.000000 14 H 2.113298 2.437481 3.058750 0.000000 15 H 1.074235 4.258286 3.759917 2.437338 0.000000 16 H 1.072896 3.759911 2.549790 3.058715 1.810892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070555 -1.207741 -0.253730 2 6 0 1.440242 0.000218 0.304973 3 6 0 1.070143 1.208093 -0.253628 4 1 0 1.358441 -2.128888 0.218068 5 1 0 0.895604 -1.274676 -1.310146 6 1 0 1.803273 0.000236 1.317877 7 1 0 1.357533 2.129400 0.218201 8 1 0 0.895159 1.275116 -1.310037 9 6 0 -1.070119 -1.208078 0.253718 10 6 0 -1.440248 -0.000251 -0.304970 11 6 0 -1.070574 1.207754 0.253638 12 1 0 -1.357510 -2.129425 -0.218034 13 1 0 -0.895092 -1.275017 1.310123 14 1 0 -1.803285 -0.000352 -1.317873 15 1 0 -1.358462 2.128861 -0.218235 16 1 0 -0.895656 1.274772 1.310056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619816 3.6640863 2.3303150 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7266356021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.615185410 A.U. after 10 cycles Convg = 0.3243D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010915827 0.000008826 -0.002868262 2 6 -0.000010840 0.000010389 0.000009478 3 6 0.010932492 0.000028941 -0.002855845 4 1 0.000001282 -0.000015345 -0.000003351 5 1 0.000012918 -0.000004209 0.000007313 6 1 -0.000001088 0.000000034 0.000007904 7 1 -0.000010429 -0.000006853 -0.000009109 8 1 0.000008290 -0.000007791 0.000007763 9 6 -0.010931874 -0.000030497 0.002864813 10 6 0.000009565 -0.000010124 -0.000008203 11 6 -0.010915553 -0.000008569 0.002857897 12 1 0.000011217 0.000007394 0.000008139 13 1 -0.000009490 0.000007816 -0.000008413 14 1 0.000001184 -0.000000603 -0.000007903 15 1 -0.000001956 0.000016053 0.000004132 16 1 -0.000011544 0.000004539 -0.000006353 ------------------------------------------------------------------- Cartesian Forces: Max 0.010932492 RMS 0.003259895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005399091 RMS 0.001449241 Search for a local minimum. Step number 7 out of a maximum of 68 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 2 3 4 5 6 7 DE= -3.07D-05 DEPred=-3.11D-05 R= 9.87D-01 SS= 1.41D+00 RLast= 1.93D-02 DXNew= 7.1352D-01 5.7932D-02 Trust test= 9.87D-01 RLast= 1.93D-02 DXMaxT set to 4.24D-01 Eigenvalues --- 0.02144 0.02166 0.02174 0.02188 0.02254 Eigenvalues --- 0.02258 0.02347 0.02354 0.02532 0.02536 Eigenvalues --- 0.02572 0.02747 0.06490 0.12662 0.14368 Eigenvalues --- 0.14676 0.15272 0.15327 0.15707 0.15741 Eigenvalues --- 0.16000 0.16000 0.16652 0.18399 0.20926 Eigenvalues --- 0.24745 0.35204 0.35250 0.36287 0.36496 Eigenvalues --- 0.36822 0.37337 0.38435 0.39296 0.39319 Eigenvalues --- 0.45216 0.45322 0.47297 0.49964 0.54363 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.86806257D-06. DIIS coeffs: 0.90676 0.01502 0.08086 -0.00264 Iteration 1 RMS(Cart)= 0.00024647 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.61027 0.00001 0.00004 -0.00002 0.00002 2.61029 R2 2.03001 0.00121 0.00005 -0.00001 0.00003 2.03004 R3 2.02748 0.00053 0.00002 0.00001 0.00004 2.02751 R4 4.15739 -0.00540 0.00000 0.00000 0.00000 4.15739 R5 4.90830 -0.00217 0.00011 0.00031 0.00043 4.90873 R6 4.74842 -0.00106 -0.00021 -0.00020 -0.00041 4.74801 R7 2.61027 0.00000 0.00004 -0.00003 0.00000 2.61027 R8 2.03334 -0.00001 -0.00001 0.00000 -0.00001 2.03333 R9 2.03005 0.00119 0.00004 -0.00005 -0.00001 2.03004 R10 2.02748 0.00052 0.00002 0.00000 0.00002 2.02751 R11 4.15739 -0.00540 0.00000 0.00000 0.00000 4.15739 R12 4.90863 -0.00219 0.00003 -0.00007 -0.00003 4.90860 R13 4.74841 -0.00106 -0.00020 -0.00012 -0.00032 4.74809 R14 4.90859 -0.00219 0.00004 0.00004 0.00009 4.90867 R15 4.74851 -0.00106 -0.00023 -0.00033 -0.00055 4.74796 R16 4.90834 -0.00217 0.00010 0.00021 0.00031 4.90866 R17 4.74834 -0.00105 -0.00020 -0.00003 -0.00022 4.74812 R18 2.61027 0.00001 0.00004 -0.00003 0.00001 2.61027 R19 2.03005 0.00119 0.00004 -0.00005 -0.00001 2.03004 R20 2.02748 0.00052 0.00002 0.00001 0.00003 2.02751 R21 2.61027 0.00002 0.00004 -0.00001 0.00002 2.61029 R22 2.03334 -0.00001 -0.00001 0.00000 -0.00001 2.03333 R23 2.03001 0.00122 0.00005 -0.00001 0.00004 2.03005 R24 2.02748 0.00052 0.00002 0.00001 0.00003 2.02751 A1 2.09499 -0.00091 0.00002 0.00002 0.00004 2.09503 A2 2.09032 -0.00027 -0.00002 0.00005 0.00003 2.09035 A3 2.00717 0.00017 0.00000 -0.00002 -0.00003 2.00714 A4 2.12873 0.00086 0.00009 0.00001 0.00010 2.12883 A5 2.06130 -0.00033 -0.00005 0.00002 -0.00004 2.06127 A6 2.06131 -0.00033 -0.00005 0.00001 -0.00004 2.06126 A7 2.09515 -0.00092 0.00001 -0.00013 -0.00012 2.09503 A8 2.09037 -0.00027 -0.00002 0.00001 -0.00001 2.09036 A9 2.00702 0.00019 0.00001 0.00007 0.00009 2.00711 A10 2.09515 -0.00092 0.00001 -0.00013 -0.00012 2.09503 A11 2.09038 -0.00027 -0.00002 0.00000 -0.00003 2.09035 A12 2.00703 0.00019 0.00001 0.00007 0.00008 2.00711 A13 2.12873 0.00086 0.00009 0.00001 0.00010 2.12883 A14 2.06131 -0.00033 -0.00005 0.00001 -0.00004 2.06126 A15 2.06130 -0.00033 -0.00005 0.00002 -0.00004 2.06127 A16 2.09499 -0.00091 0.00002 0.00002 0.00004 2.09503 A17 2.09031 -0.00027 -0.00002 0.00007 0.00005 2.09036 A18 2.00716 0.00017 0.00000 -0.00002 -0.00002 2.00714 D1 -3.11946 -0.00196 0.00011 0.00004 0.00015 -3.11931 D2 -0.25152 -0.00117 0.00003 0.00018 0.00021 -0.25131 D3 0.48881 0.00042 0.00012 -0.00006 0.00006 0.48887 D4 -2.92643 0.00121 0.00004 0.00008 0.00012 -2.92632 D5 3.11933 0.00196 -0.00012 0.00019 0.00007 3.11939 D6 -0.48881 -0.00042 -0.00011 0.00010 -0.00001 -0.48882 D7 0.25138 0.00117 -0.00003 0.00004 0.00001 0.25139 D8 2.92643 -0.00121 -0.00003 -0.00004 -0.00007 2.92636 D9 -3.11934 -0.00196 0.00012 -0.00016 -0.00004 -3.11937 D10 -0.25140 -0.00117 0.00004 0.00000 0.00004 -0.25136 D11 0.48878 0.00042 0.00012 -0.00002 0.00010 0.48888 D12 -2.92647 0.00121 0.00004 0.00014 0.00018 -2.92629 D13 3.11944 0.00196 -0.00010 0.00001 -0.00009 3.11935 D14 -0.48886 -0.00042 -0.00011 0.00018 0.00008 -0.48878 D15 0.25150 0.00117 -0.00002 -0.00015 -0.00017 0.25133 D16 2.92639 -0.00121 -0.00003 0.00003 0.00000 2.92639 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-4.201561D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0742 -DE/DX = 0.0012 ! ! R3 R(1,5) 1.0729 -DE/DX = 0.0005 ! ! R4 R(1,9) 2.2 -DE/DX = -0.0054 ! ! R5 R(1,12) 2.5974 -DE/DX = -0.0022 ! ! R6 R(1,13) 2.5128 -DE/DX = -0.0011 ! ! R7 R(2,3) 1.3813 -DE/DX = 0.0 ! ! R8 R(2,6) 1.076 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0743 -DE/DX = 0.0012 ! ! R10 R(3,8) 1.0729 -DE/DX = 0.0005 ! ! R11 R(3,11) 2.2 -DE/DX = -0.0054 ! ! R12 R(3,15) 2.5975 -DE/DX = -0.0022 ! ! R13 R(3,16) 2.5128 -DE/DX = -0.0011 ! ! R14 R(4,9) 2.5975 -DE/DX = -0.0022 ! ! R15 R(5,9) 2.5128 -DE/DX = -0.0011 ! ! R16 R(7,11) 2.5974 -DE/DX = -0.0022 ! ! R17 R(8,11) 2.5127 -DE/DX = -0.0011 ! ! R18 R(9,10) 1.3813 -DE/DX = 0.0 ! ! R19 R(9,12) 1.0743 -DE/DX = 0.0012 ! ! R20 R(9,13) 1.0729 -DE/DX = 0.0005 ! ! R21 R(10,11) 1.3813 -DE/DX = 0.0 ! ! R22 R(10,14) 1.076 -DE/DX = 0.0 ! ! R23 R(11,15) 1.0742 -DE/DX = 0.0012 ! ! R24 R(11,16) 1.0729 -DE/DX = 0.0005 ! ! A1 A(2,1,4) 120.0341 -DE/DX = -0.0009 ! ! A2 A(2,1,5) 119.7664 -DE/DX = -0.0003 ! ! A3 A(4,1,5) 115.0021 -DE/DX = 0.0002 ! ! A4 A(1,2,3) 121.9673 -DE/DX = 0.0009 ! ! A5 A(1,2,6) 118.104 -DE/DX = -0.0003 ! ! A6 A(3,2,6) 118.1042 -DE/DX = -0.0003 ! ! A7 A(2,3,7) 120.0431 -DE/DX = -0.0009 ! ! A8 A(2,3,8) 119.7696 -DE/DX = -0.0003 ! ! A9 A(7,3,8) 114.9939 -DE/DX = 0.0002 ! ! A10 A(10,9,12) 120.043 -DE/DX = -0.0009 ! ! A11 A(10,9,13) 119.77 -DE/DX = -0.0003 ! ! A12 A(12,9,13) 114.9941 -DE/DX = 0.0002 ! ! A13 A(9,10,11) 121.9672 -DE/DX = 0.0009 ! ! A14 A(9,10,14) 118.1042 -DE/DX = -0.0003 ! ! A15 A(11,10,14) 118.104 -DE/DX = -0.0003 ! ! A16 A(10,11,15) 120.0342 -DE/DX = -0.0009 ! ! A17 A(10,11,16) 119.766 -DE/DX = -0.0003 ! ! A18 A(15,11,16) 115.0019 -DE/DX = 0.0002 ! ! D1 D(4,1,2,3) -178.732 -DE/DX = -0.002 ! ! D2 D(4,1,2,6) -14.4111 -DE/DX = -0.0012 ! ! D3 D(5,1,2,3) 28.0068 -DE/DX = 0.0004 ! ! D4 D(5,1,2,6) -167.6723 -DE/DX = 0.0012 ! ! D5 D(1,2,3,7) 178.7242 -DE/DX = 0.002 ! ! D6 D(1,2,3,8) -28.007 -DE/DX = -0.0004 ! ! D7 D(6,2,3,7) 14.4033 -DE/DX = 0.0012 ! ! D8 D(6,2,3,8) 167.6721 -DE/DX = -0.0012 ! ! D9 D(12,9,10,11) -178.7248 -DE/DX = -0.002 ! ! D10 D(12,9,10,14) -14.4044 -DE/DX = -0.0012 ! ! D11 D(13,9,10,11) 28.0053 -DE/DX = 0.0004 ! ! D12 D(13,9,10,14) -167.6743 -DE/DX = 0.0012 ! ! D13 D(9,10,11,15) 178.7306 -DE/DX = 0.002 ! ! D14 D(9,10,11,16) -28.0096 -DE/DX = -0.0004 ! ! D15 D(14,10,11,15) 14.4102 -DE/DX = 0.0012 ! ! D16 D(14,10,11,16) 167.6699 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.064547 -1.208085 0.276347 2 6 0 -1.446377 -0.000247 -0.274392 3 6 0 -1.064917 1.207749 0.276249 4 1 0 -1.362066 -2.129326 -0.189251 5 1 0 -0.867234 -1.274962 1.328820 6 1 0 -1.830784 -0.000348 -1.279379 7 1 0 -1.362536 2.128962 -0.189381 8 1 0 -0.867615 1.274831 1.328714 9 6 0 1.064897 -1.207732 -0.276336 10 6 0 1.446388 0.000216 0.274392 11 6 0 1.064574 1.208101 -0.276253 12 1 0 1.362515 -2.128985 0.189217 13 1 0 0.867551 -1.274729 -1.328797 14 1 0 1.830801 0.000234 1.279376 15 1 0 1.362096 2.129301 0.189420 16 1 0 0.867293 1.275061 -1.328728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381297 0.000000 3 C 2.415834 1.381294 0.000000 4 H 1.074236 2.132448 3.382463 0.000000 5 H 1.072894 2.128519 2.703856 1.810893 0.000000 6 H 2.113299 1.075996 2.113298 2.437340 3.058720 7 H 3.382541 2.132554 1.074254 4.258288 3.759914 8 H 2.703910 2.128553 1.072898 3.759917 2.549792 9 C 2.199998 2.786489 3.267416 2.597512 2.512802 10 C 2.786537 2.944359 2.786538 3.554901 2.844423 11 C 3.267487 2.786571 2.199998 4.127295 3.531818 12 H 2.597360 3.554762 4.127202 2.750741 2.645719 13 H 2.512754 2.844352 3.531757 2.645769 3.173705 14 H 3.293803 3.626857 3.293864 4.109293 2.984621 15 H 4.127262 3.554942 2.597535 5.069551 4.225772 16 H 3.531895 2.844486 2.512752 4.225908 4.071088 6 7 8 9 10 6 H 0.000000 7 H 2.437481 0.000000 8 H 3.058746 1.810829 0.000000 9 C 3.293758 4.127168 3.531841 0.000000 10 C 3.626853 3.554813 2.844441 1.381295 0.000000 11 C 3.293889 2.597382 2.512712 2.415832 1.381295 12 H 4.109140 5.069453 4.225860 1.074255 2.132554 13 H 2.984545 4.225716 4.071047 1.072897 2.128556 14 H 4.467039 4.109274 2.984707 2.113299 1.075996 15 H 4.109411 2.750838 2.645698 3.382461 2.132446 16 H 2.984749 2.645638 3.173626 2.703855 2.128514 11 12 13 14 15 11 C 0.000000 12 H 3.382539 0.000000 13 H 2.703906 1.810831 0.000000 14 H 2.113298 2.437481 3.058750 0.000000 15 H 1.074235 4.258286 3.759917 2.437338 0.000000 16 H 1.072896 3.759911 2.549790 3.058715 1.810892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070555 -1.207741 -0.253730 2 6 0 1.440242 0.000218 0.304973 3 6 0 1.070143 1.208093 -0.253628 4 1 0 1.358441 -2.128888 0.218068 5 1 0 0.895604 -1.274676 -1.310146 6 1 0 1.803273 0.000236 1.317877 7 1 0 1.357533 2.129400 0.218201 8 1 0 0.895159 1.275116 -1.310037 9 6 0 -1.070119 -1.208078 0.253718 10 6 0 -1.440248 -0.000251 -0.304970 11 6 0 -1.070574 1.207754 0.253638 12 1 0 -1.357510 -2.129425 -0.218034 13 1 0 -0.895092 -1.275017 1.310123 14 1 0 -1.803285 -0.000352 -1.317873 15 1 0 -1.358462 2.128861 -0.218235 16 1 0 -0.895656 1.274772 1.310056 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619816 3.6640863 2.3303150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03946 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74722 -0.65314 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51244 -0.50423 -0.49623 Alpha occ. eigenvalues -- -0.47972 -0.30272 -0.30057 Alpha virt. eigenvalues -- 0.15807 0.16896 0.28180 0.28802 0.31316 Alpha virt. eigenvalues -- 0.31967 0.32720 0.32983 0.37700 0.38175 Alpha virt. eigenvalues -- 0.38744 0.38749 0.41749 0.53954 0.53997 Alpha virt. eigenvalues -- 0.58240 0.58630 0.87536 0.88084 0.88573 Alpha virt. eigenvalues -- 0.93208 0.98204 0.99650 1.06224 1.07157 Alpha virt. eigenvalues -- 1.07225 1.08351 1.11642 1.13237 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30016 1.30328 1.31634 1.33881 Alpha virt. eigenvalues -- 1.34740 1.38112 1.40395 1.41093 1.43299 Alpha virt. eigenvalues -- 1.46205 1.51057 1.60780 1.64796 1.65640 Alpha virt. eigenvalues -- 1.75789 1.86354 1.97273 2.23383 2.26196 Alpha virt. eigenvalues -- 2.66249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304160 0.441301 -0.106053 0.389712 0.397111 -0.040893 2 C 0.441301 5.272801 0.441318 -0.046112 -0.051670 0.405890 3 C -0.106053 0.441318 5.304148 0.003066 0.000587 -0.040891 4 H 0.389712 -0.046112 0.003066 0.470940 -0.023617 -0.002139 5 H 0.397111 -0.051670 0.000587 -0.023617 0.469702 0.002195 6 H -0.040893 0.405890 -0.040891 -0.002139 0.002195 0.464196 7 H 0.003065 -0.046097 0.389707 -0.000058 -0.000016 -0.002138 8 H 0.000586 -0.051666 0.397110 -0.000016 0.001813 0.002195 9 C 0.096394 -0.036309 -0.016861 -0.006578 -0.011850 0.000132 10 C -0.036305 -0.038485 -0.036305 0.000512 -0.003743 0.000026 11 C -0.016856 -0.036302 0.096390 0.000124 0.000322 0.000132 12 H -0.006580 0.000512 0.000124 -0.000047 -0.000246 -0.000007 13 H -0.011850 -0.003744 0.000322 -0.000245 0.000523 0.000266 14 H 0.000132 0.000026 0.000132 -0.000007 0.000266 0.000003 15 H 0.000124 0.000512 -0.006578 0.000000 -0.000005 -0.000007 16 H 0.000322 -0.003743 -0.011851 -0.000005 0.000002 0.000266 7 8 9 10 11 12 1 C 0.003065 0.000586 0.096394 -0.036305 -0.016856 -0.006580 2 C -0.046097 -0.051666 -0.036309 -0.038485 -0.036302 0.000512 3 C 0.389707 0.397110 -0.016861 -0.036305 0.096390 0.000124 4 H -0.000058 -0.000016 -0.006578 0.000512 0.000124 -0.000047 5 H -0.000016 0.001813 -0.011850 -0.003743 0.000322 -0.000246 6 H -0.002138 0.002195 0.000132 0.000026 0.000132 -0.000007 7 H 0.470942 -0.023627 0.000124 0.000512 -0.006580 0.000000 8 H -0.023627 0.469717 0.000322 -0.003743 -0.011851 -0.000005 9 C 0.000124 0.000322 5.304149 0.441317 -0.106054 0.389706 10 C 0.000512 -0.003743 0.441317 5.272801 0.441302 -0.046097 11 C -0.006580 -0.011851 -0.106054 0.441302 5.304160 0.003065 12 H 0.000000 -0.000005 0.389706 -0.046097 0.003065 0.470940 13 H -0.000005 0.000002 0.397109 -0.051665 0.000586 -0.023626 14 H -0.000007 0.000266 -0.040892 0.405891 -0.040893 -0.002138 15 H -0.000047 -0.000245 0.003066 -0.046112 0.389713 -0.000058 16 H -0.000246 0.000523 0.000587 -0.051671 0.397112 -0.000016 13 14 15 16 1 C -0.011850 0.000132 0.000124 0.000322 2 C -0.003744 0.000026 0.000512 -0.003743 3 C 0.000322 0.000132 -0.006578 -0.011851 4 H -0.000245 -0.000007 0.000000 -0.000005 5 H 0.000523 0.000266 -0.000005 0.000002 6 H 0.000266 0.000003 -0.000007 0.000266 7 H -0.000005 -0.000007 -0.000047 -0.000246 8 H 0.000002 0.000266 -0.000245 0.000523 9 C 0.397109 -0.040892 0.003066 0.000587 10 C -0.051665 0.405891 -0.046112 -0.051671 11 C 0.000586 -0.040893 0.389713 0.397112 12 H -0.023626 -0.002138 -0.000058 -0.000016 13 H 0.469715 0.002195 -0.000016 0.001813 14 H 0.002195 0.464197 -0.002139 0.002195 15 H -0.000016 -0.002139 0.470942 -0.023618 16 H 0.001813 0.002195 -0.023618 0.469705 Mulliken atomic charges: 1 1 C -0.414368 2 C -0.248233 3 C -0.414364 4 H 0.214473 5 H 0.218625 6 H 0.210775 7 H 0.214472 8 H 0.218620 9 C -0.414361 10 C -0.248234 11 C -0.414370 12 H 0.214475 13 H 0.218620 14 H 0.210775 15 H 0.214470 16 H 0.218625 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018730 2 C -0.037457 3 C 0.018728 9 C 0.018733 10 C -0.037459 11 C 0.018725 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9774 YY= -35.6215 ZZ= -36.6077 XY= -0.0022 XZ= 1.9043 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2419 YY= 3.1140 ZZ= 2.1279 XY= -0.0022 XZ= 1.9043 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0004 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0002 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8781 YYYY= -307.7277 ZZZZ= -87.0957 XXXY= -0.0169 XXXZ= 13.5592 YYYX= -0.0044 YYYZ= 0.0010 ZZZX= 2.5944 ZZZY= 0.0004 XXYY= -116.4039 XXZZ= -78.7442 YYZZ= -68.7587 XXYZ= 0.0001 YYXZ= 4.1272 ZZXY= -0.0011 N-N= 2.277266356021D+02 E-N=-9.937263999181D+02 KE= 2.311162557009D+02 1|1|UNPC-CH-LAPTOP-27-0|FOpt|RHF|3-21G|C6H10|CAS07|12-Feb-2010|0||# op t=modredundant hf/3-21g geom=connectivity||Title Card Required||0,1|C, -1.0645467746,-1.2080847799,0.2763474601|C,-1.4463767838,-0.0002465415 ,-0.2743923232|C,-1.0649173476,1.2077494678,0.2762493209|H,-1.36206565 24,-2.1293256929,-0.189250548|H,-0.8672339924,-1.2749616491,1.32881960 4|H,-1.8307843893,-0.000347752,-1.2793788544|H,-1.3625361937,2.1289621 131,-0.1893809173|H,-0.8676145992,1.2748305422,1.3287142641|C,1.064897 1042,-1.2077317156,-0.2763360788|C,1.4463877043,0.0002164599,0.2743920 894|C,1.0645735386,1.2081005026,-0.2762527999|H,1.3625147335,-2.128985 0496,0.1892169123|H,0.8675514688,-1.2747291843,-1.3287967856|H,1.83080 10295,0.0002343158,1.2793764125|H,1.3620956913,2.12930127,0.189419947| H,0.8672934629,1.2750606936,-1.3287277031||Version=IA32W-G09RevA.02|St ate=1-A|HF=-231.6151854|RMSD=3.243e-009|RMSF=3.260e-003|Dipole=-0.0000 049,-0.0000366,-0.0000005|Quadrupole=-3.8347755,2.3151922,1.5195833,-0 .0003723,1.5305994,0.0003497|PG=C01 [X(C6H10)]||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 13:34:58 2010.