Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\mamircopt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- irc opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.51899 0.07675 0.27785 H 1.61498 0.10925 1.35044 C 2.06637 1.02283 -0.45475 C 0.73069 -1.08968 -0.2623 H 0.72597 -1.06617 -1.34692 H 1.20662 -2.01779 0.04289 H 1.9873 1.02793 -1.52678 H 2.61358 1.83443 -0.01439 C -1.51901 0.07646 -0.27785 H -1.615 0.10895 -1.35044 C -2.06656 1.02245 0.45475 C -0.73049 -1.08981 0.2623 H -0.72577 -1.0663 1.34692 H -1.20625 -2.01801 -0.04288 H -1.98749 1.02756 1.52678 H -2.61392 1.83394 0.01439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3158 estimate D2E/DX2 ! ! R3 R(1,4) 1.5079 estimate D2E/DX2 ! ! R4 R(3,7) 1.075 estimate D2E/DX2 ! ! R5 R(3,8) 1.0733 estimate D2E/DX2 ! ! R6 R(4,5) 1.0849 estimate D2E/DX2 ! ! R7 R(4,6) 1.0868 estimate D2E/DX2 ! ! R8 R(4,12) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,12) 1.5079 estimate D2E/DX2 ! ! R12 R(11,15) 1.075 estimate D2E/DX2 ! ! R13 R(11,16) 1.0733 estimate D2E/DX2 ! ! R14 R(12,13) 1.0849 estimate D2E/DX2 ! ! R15 R(12,14) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7052 estimate D2E/DX2 ! ! A2 A(2,1,4) 115.2484 estimate D2E/DX2 ! ! A3 A(3,1,4) 125.0449 estimate D2E/DX2 ! ! A4 A(1,3,7) 121.8742 estimate D2E/DX2 ! ! A5 A(1,3,8) 121.8254 estimate D2E/DX2 ! ! A6 A(7,3,8) 116.3 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.0987 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.3343 estimate D2E/DX2 ! ! A9 A(1,4,12) 111.781 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.5276 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4957 estimate D2E/DX2 ! ! A12 A(6,4,12) 108.4945 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7052 estimate D2E/DX2 ! ! A14 A(10,9,12) 115.2484 estimate D2E/DX2 ! ! A15 A(11,9,12) 125.0449 estimate D2E/DX2 ! ! A16 A(9,11,15) 121.8742 estimate D2E/DX2 ! ! A17 A(9,11,16) 121.8254 estimate D2E/DX2 ! ! A18 A(15,11,16) 116.3001 estimate D2E/DX2 ! ! A19 A(4,12,9) 111.7809 estimate D2E/DX2 ! ! A20 A(4,12,13) 109.4956 estimate D2E/DX2 ! ! A21 A(4,12,14) 108.4945 estimate D2E/DX2 ! ! A22 A(9,12,13) 110.0988 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.3343 estimate D2E/DX2 ! ! A24 A(13,12,14) 107.5275 estimate D2E/DX2 ! ! D1 D(2,1,3,7) -179.6329 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 0.1323 estimate D2E/DX2 ! ! D3 D(4,1,3,7) -0.1014 estimate D2E/DX2 ! ! D4 D(4,1,3,8) 179.6638 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -177.3519 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -59.431 estimate D2E/DX2 ! ! D7 D(2,1,4,12) 60.7159 estimate D2E/DX2 ! ! D8 D(3,1,4,5) 3.098 estimate D2E/DX2 ! ! D9 D(3,1,4,6) 121.0189 estimate D2E/DX2 ! ! D10 D(3,1,4,12) -118.8342 estimate D2E/DX2 ! ! D11 D(1,4,12,9) 67.1911 estimate D2E/DX2 ! ! D12 D(1,4,12,13) -55.0871 estimate D2E/DX2 ! ! D13 D(1,4,12,14) -172.1713 estimate D2E/DX2 ! ! D14 D(5,4,12,9) -55.0871 estimate D2E/DX2 ! ! D15 D(5,4,12,13) -177.3654 estimate D2E/DX2 ! ! D16 D(5,4,12,14) 65.5505 estimate D2E/DX2 ! ! D17 D(6,4,12,9) -172.1714 estimate D2E/DX2 ! ! D18 D(6,4,12,13) 65.5504 estimate D2E/DX2 ! ! D19 D(6,4,12,14) -51.5338 estimate D2E/DX2 ! ! D20 D(10,9,11,15) -179.6329 estimate D2E/DX2 ! ! D21 D(10,9,11,16) 0.1322 estimate D2E/DX2 ! ! D22 D(12,9,11,15) -0.1013 estimate D2E/DX2 ! ! D23 D(12,9,11,16) 179.6639 estimate D2E/DX2 ! ! D24 D(10,9,12,4) 60.716 estimate D2E/DX2 ! ! D25 D(10,9,12,13) -177.3518 estimate D2E/DX2 ! ! D26 D(10,9,12,14) -59.431 estimate D2E/DX2 ! ! D27 D(11,9,12,4) -118.8343 estimate D2E/DX2 ! ! D28 D(11,9,12,13) 3.0979 estimate D2E/DX2 ! ! D29 D(11,9,12,14) 121.0188 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518994 0.076748 0.277853 2 1 0 1.614979 0.109254 1.350437 3 6 0 2.066371 1.022830 -0.454749 4 6 0 0.730688 -1.089678 -0.262298 5 1 0 0.725972 -1.066169 -1.346920 6 1 0 1.206623 -2.017789 0.042889 7 1 0 1.987295 1.027929 -1.526783 8 1 0 2.613580 1.834429 -0.014392 9 6 0 -1.519008 0.076464 -0.277854 10 1 0 -1.615000 0.108948 -1.350437 11 6 0 -2.066562 1.022447 0.454745 12 6 0 -0.730486 -1.089813 0.262301 13 1 0 -0.725773 -1.066300 1.346923 14 1 0 -1.206248 -2.018014 -0.042882 15 1 0 -1.987486 1.027564 1.526779 16 1 0 -2.613922 1.833942 0.014385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077361 0.000000 3 C 1.315826 2.072938 0.000000 4 C 1.507892 2.195523 2.506746 0.000000 5 H 2.138932 3.073709 2.637528 1.084887 0.000000 6 H 2.130697 2.529970 3.198777 1.086758 1.751621 7 H 2.093027 3.043185 1.074959 2.768076 2.451231 8 H 2.091164 2.415821 1.073334 3.486709 3.708391 9 C 3.088408 3.531895 3.712390 2.534021 2.736503 10 H 3.531895 4.210402 3.897426 2.850088 2.619363 11 C 3.712391 3.897426 4.231822 3.577685 3.925119 12 C 2.534022 2.850089 3.577685 1.552493 2.170581 13 H 2.736503 2.619362 3.925118 2.170580 3.060123 14 H 3.452223 3.798148 4.486246 2.159091 2.517935 15 H 3.841779 3.721847 4.512231 3.882265 4.472663 16 H 4.498682 4.758486 4.773168 4.450901 4.628033 6 7 8 9 10 6 H 0.000000 7 H 3.514216 0.000000 8 H 4.101511 1.824829 0.000000 9 C 3.452222 3.841780 4.498682 0.000000 10 H 3.798147 3.721848 4.758486 1.077360 0.000000 11 C 4.486246 4.512232 4.773168 1.315827 2.072938 12 C 2.159091 3.882266 4.450902 1.507891 2.195522 13 H 2.517934 4.472664 4.628033 2.138932 3.073708 14 H 2.414395 4.656012 5.425239 2.130697 2.529969 15 H 4.656011 5.012297 4.918948 2.093027 3.043185 16 H 5.425238 4.918948 5.227581 2.091165 2.415820 11 12 13 14 15 11 C 0.000000 12 C 2.506746 0.000000 13 H 2.637529 1.084887 0.000000 14 H 3.198777 1.086758 1.751620 0.000000 15 H 1.074959 2.768075 2.451231 3.514216 0.000000 16 H 1.073333 3.486709 3.708392 4.101511 1.824830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267344 1.520886 -0.079046 2 1 0 -1.339239 1.624288 -0.111541 3 6 0 0.469024 2.063273 -1.025078 4 6 0 0.267345 0.728756 1.087306 5 1 0 1.351908 0.716543 1.063795 6 1 0 -0.034544 1.206703 2.015462 7 1 0 1.540485 1.976787 -1.030186 8 1 0 0.032460 2.613589 -1.836625 9 6 0 0.267344 -1.520886 -0.079046 10 1 0 1.339239 -1.624288 -0.111541 11 6 0 -0.469024 -2.063273 -1.025078 12 6 0 -0.267345 -0.728756 1.087306 13 1 0 -1.351908 -0.716543 1.063795 14 1 0 0.034544 -1.206703 2.015462 15 1 0 -1.540485 -1.976787 -1.030186 16 1 0 -0.032460 -2.613589 -1.836625 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326542 2.2748337 1.8233911 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2355741724 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.35D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.691578804 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46272 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.548311 0.268845 -0.049950 -0.048455 2 H 0.398272 0.462424 -0.040426 -0.041344 0.002264 -0.000441 3 C 0.548311 -0.040426 5.185862 -0.078620 0.001887 0.000915 4 C 0.268845 -0.041344 -0.078620 5.459646 0.391173 0.387635 5 H -0.049950 0.002264 0.001887 0.391173 0.500305 -0.023300 6 H -0.048455 -0.000441 0.000915 0.387635 -0.023300 0.504488 7 H -0.054759 0.002328 0.399826 -0.002003 0.002350 0.000067 8 H -0.051179 -0.002170 0.396277 0.002621 0.000054 -0.000063 9 C 0.001074 0.000144 0.000818 -0.091708 -0.001501 0.003914 10 H 0.000144 0.000013 0.000025 -0.000211 0.001932 -0.000032 11 C 0.000818 0.000025 -0.000011 0.000742 0.000118 -0.000048 12 C -0.091708 -0.000211 0.000742 0.246644 -0.041275 -0.044728 13 H -0.001501 0.001932 0.000118 -0.041275 0.002894 -0.000989 14 H 0.003914 -0.000032 -0.000048 -0.044728 -0.000989 -0.001539 15 H 0.000060 0.000032 0.000002 -0.000006 0.000006 0.000000 16 H 0.000007 0.000000 0.000009 -0.000071 0.000000 0.000001 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 0.000818 -0.091708 2 H 0.002328 -0.002170 0.000144 0.000013 0.000025 -0.000211 3 C 0.399826 0.396277 0.000818 0.000025 -0.000011 0.000742 4 C -0.002003 0.002621 -0.091708 -0.000211 0.000742 0.246644 5 H 0.002350 0.000054 -0.001501 0.001932 0.000118 -0.041275 6 H 0.000067 -0.000063 0.003914 -0.000032 -0.000048 -0.044728 7 H 0.471516 -0.021811 0.000060 0.000032 0.000002 -0.000006 8 H -0.021811 0.467699 0.000007 0.000000 0.000009 -0.000071 9 C 0.000060 0.000007 5.267896 0.398272 0.548311 0.268845 10 H 0.000032 0.000000 0.398272 0.462424 -0.040426 -0.041344 11 C 0.000002 0.000009 0.548311 -0.040426 5.185862 -0.078620 12 C -0.000006 -0.000071 0.268845 -0.041344 -0.078620 5.459646 13 H 0.000006 0.000000 -0.049950 0.002264 0.001887 0.391173 14 H 0.000000 0.000001 -0.048455 -0.000441 0.000915 0.387635 15 H 0.000000 0.000000 -0.054759 0.002328 0.399826 -0.002003 16 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 0.002621 13 14 15 16 1 C -0.001501 0.003914 0.000060 0.000007 2 H 0.001932 -0.000032 0.000032 0.000000 3 C 0.000118 -0.000048 0.000002 0.000009 4 C -0.041275 -0.044728 -0.000006 -0.000071 5 H 0.002894 -0.000989 0.000006 0.000000 6 H -0.000989 -0.001539 0.000000 0.000001 7 H 0.000006 0.000000 0.000000 0.000000 8 H 0.000000 0.000001 0.000000 0.000000 9 C -0.049950 -0.048455 -0.054759 -0.051179 10 H 0.002264 -0.000441 0.002328 -0.002170 11 C 0.001887 0.000915 0.399826 0.396277 12 C 0.391173 0.387635 -0.002003 0.002621 13 H 0.500305 -0.023300 0.002350 0.000054 14 H -0.023300 0.504488 0.000067 -0.000063 15 H 0.002350 0.000067 0.471516 -0.021811 16 H 0.000054 -0.000063 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191790 2 H 0.217191 3 C -0.415687 4 C -0.457339 5 H 0.214034 6 H 0.222575 7 H 0.202393 8 H 0.208625 9 C -0.191790 10 H 0.217191 11 C -0.415687 12 C -0.457339 13 H 0.214034 14 H 0.222575 15 H 0.202393 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025401 3 C -0.004670 4 C -0.020731 9 C 0.025401 11 C -0.004670 12 C -0.020731 Electronic spatial extent (au): = 723.6985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3293 YY= -41.9394 ZZ= -38.1959 XY= -0.6272 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4922 YY= -3.1179 ZZ= 0.6256 XY= -0.6272 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8839 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0917 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5660 XYZ= -0.9780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6327 YYYY= -679.1051 ZZZZ= -258.8023 XXXY= -30.4158 XXXZ= 0.0000 YYYX= -40.2536 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8865 XXZZ= -63.1809 YYZZ= -131.5677 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9963 N-N= 2.192355741724D+02 E-N=-9.767324404285D+02 KE= 2.312753313450D+02 Symmetry A KE= 1.166859196088D+02 Symmetry B KE= 1.145894117362D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153780 0.000369244 -0.000098051 2 1 -0.000028270 0.000063935 -0.000329133 3 6 0.000028268 -0.000377272 -0.000028437 4 6 0.000017354 0.000000286 0.000031416 5 1 0.000009082 -0.000001728 0.000039834 6 1 -0.000015019 0.000029707 0.000000465 7 1 0.000039592 -0.000076321 0.000340296 8 1 0.000012428 -0.000007831 -0.000029000 9 6 -0.000153848 0.000369216 0.000098050 10 1 0.000028258 0.000063941 0.000329132 11 6 -0.000028197 -0.000377278 0.000028438 12 6 -0.000017354 0.000000283 -0.000031416 13 1 -0.000009082 -0.000001730 -0.000039834 14 1 0.000015013 0.000029710 -0.000000465 15 1 -0.000039578 -0.000076330 -0.000340296 16 1 -0.000012427 -0.000007833 0.000029000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377278 RMS 0.000152080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772484 RMS 0.000213777 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23189719D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02651168 RMS(Int)= 0.00022602 Iteration 2 RMS(Cart)= 0.00033101 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 4.49D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R3 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R4 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R5 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R6 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R7 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R8 2.93378 0.00023 0.00000 0.00083 0.00083 2.93462 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00072 -0.00072 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R13 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 A1 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A2 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A5 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A6 2.02982 0.00002 0.00000 0.00013 0.00013 2.02994 A7 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A8 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A9 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A10 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A11 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A12 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A17 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02994 A19 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A20 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A21 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D2 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D3 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D4 3.13573 0.00007 0.00000 0.00373 0.00372 3.13945 D5 -3.09537 0.00005 0.00000 -0.01451 -0.01451 -3.10989 D6 -1.03727 -0.00011 0.00000 -0.01637 -0.01637 -1.05363 D7 1.05969 -0.00016 0.00000 -0.01757 -0.01757 1.04212 D8 0.05407 -0.00006 0.00000 -0.02082 -0.02082 0.03325 D9 2.11218 -0.00022 0.00000 -0.02267 -0.02267 2.08950 D10 -2.07405 -0.00027 0.00000 -0.02388 -0.02388 -2.09793 D11 1.17271 -0.00001 0.00000 -0.01510 -0.01510 1.15761 D12 -0.96145 -0.00009 0.00000 -0.01731 -0.01731 -0.97876 D13 -3.00496 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D14 -0.96145 -0.00009 0.00000 -0.01731 -0.01731 -0.97876 D15 -3.09561 -0.00018 0.00000 -0.01951 -0.01952 -3.11512 D16 1.14407 -0.00006 0.00000 -0.01775 -0.01775 1.12632 D17 -3.00496 0.00003 0.00000 -0.01554 -0.01554 -3.02049 D18 1.14407 -0.00006 0.00000 -0.01775 -0.01775 1.12632 D19 -0.89944 0.00006 0.00000 -0.01598 -0.01598 -0.91542 D20 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D21 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D22 -0.00177 0.00001 0.00000 0.00188 0.00188 0.00011 D23 3.13573 0.00007 0.00000 0.00373 0.00372 3.13945 D24 1.05969 -0.00016 0.00000 -0.01757 -0.01757 1.04212 D25 -3.09537 0.00005 0.00000 -0.01451 -0.01451 -3.10989 D26 -1.03727 -0.00011 0.00000 -0.01637 -0.01637 -1.05363 D27 -2.07405 -0.00027 0.00000 -0.02388 -0.02388 -2.09793 D28 0.05407 -0.00006 0.00000 -0.02082 -0.02082 0.03325 D29 2.11218 -0.00022 0.00000 -0.02267 -0.02267 2.08950 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082557 0.001800 NO RMS Displacement 0.026449 0.001200 NO Predicted change in Energy=-2.635634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519888 0.086937 0.272398 2 1 0 1.599968 0.137943 1.345087 3 6 0 2.090299 1.012355 -0.468292 4 6 0 0.731898 -1.083534 -0.259562 5 1 0 0.732076 -1.070006 -1.344305 6 1 0 1.206917 -2.008729 0.055576 7 1 0 2.030982 0.996102 -1.540994 8 1 0 2.638951 1.826494 -0.034508 9 6 0 -1.519904 0.086653 -0.272399 10 1 0 -1.599994 0.137641 -1.345088 11 6 0 -2.090488 1.011967 0.468288 12 6 0 -0.731697 -1.083669 0.259565 13 1 0 -0.731877 -1.070138 1.344308 14 1 0 -1.206543 -2.008954 -0.055570 15 1 0 -2.031168 0.995728 1.540990 16 1 0 -2.639292 1.826002 0.034501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.315443 2.072044 0.000000 4 C 1.507949 2.195552 2.506307 0.000000 5 H 2.138433 3.073306 2.635981 1.084827 0.000000 6 H 2.129971 2.534863 3.190886 1.086710 1.751096 7 H 2.091934 3.041656 1.074463 2.766690 2.448397 8 H 2.091065 2.415361 1.073317 3.486511 3.706947 9 C 3.088226 3.514612 3.732140 2.537739 2.749228 10 H 3.514612 4.180527 3.892578 2.847343 2.626207 11 C 3.732140 3.892578 4.284410 3.589813 3.948034 12 C 2.537739 2.847343 3.589813 1.552934 2.171454 13 H 2.749228 2.626207 3.948034 2.171454 3.061338 14 H 3.454525 3.800988 4.490859 2.157677 2.510120 15 H 3.878817 3.736218 4.585192 3.898699 4.497522 16 H 4.514390 4.747474 4.825335 4.462824 4.653395 6 7 8 9 10 6 H 0.000000 7 H 3.501018 0.000000 8 H 4.094847 1.824467 0.000000 9 C 3.454525 3.878817 4.514390 0.000000 10 H 3.800988 3.736218 4.747474 1.076882 0.000000 11 C 4.490859 4.585192 4.825335 1.315443 2.072044 12 C 2.157677 3.898699 4.462824 1.507949 2.195552 13 H 2.510120 4.497522 4.653395 2.138433 3.073306 14 H 2.416017 4.660302 5.431291 2.129971 2.534863 15 H 4.660302 5.098989 4.998238 2.091934 3.041656 16 H 5.431291 4.998238 5.278695 2.091065 2.415361 11 12 13 14 15 11 C 0.000000 12 C 2.506307 0.000000 13 H 2.635981 1.084827 0.000000 14 H 3.190886 1.086710 1.751096 0.000000 15 H 1.074463 2.766690 2.448397 3.501018 0.000000 16 H 1.073317 3.486511 3.706947 4.094847 1.824467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.263730 1.521424 -0.087962 2 1 0 -1.335945 1.607623 -0.138959 3 6 0 0.480199 2.087691 -1.013328 4 6 0 0.263730 0.730306 1.082435 5 1 0 1.348457 0.724301 1.068906 6 1 0 -0.048693 1.207027 2.007675 7 1 0 1.552545 2.022258 -0.997082 8 1 0 0.049548 2.638882 -1.827414 9 6 0 0.263730 -1.521424 -0.087962 10 1 0 1.335945 -1.607623 -0.138959 11 6 0 -0.480199 -2.087691 -1.013328 12 6 0 -0.263730 -0.730306 1.082435 13 1 0 -1.348457 -0.724301 1.068906 14 1 0 0.048693 -1.207027 2.007675 15 1 0 -1.552545 -2.022258 -0.997082 16 1 0 -0.049548 -2.638882 -1.827414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5982900 2.2417138 1.8083442 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.0090490837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\mamircopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000269 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.691618470 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057795 -0.000115110 0.000127397 2 1 -0.000208908 0.000139034 0.000027465 3 6 0.000224721 -0.000047204 -0.000103710 4 6 -0.000301573 0.000002224 0.000120520 5 1 -0.000114879 0.000047494 -0.000024281 6 1 0.000057804 -0.000066716 -0.000017017 7 1 -0.000064720 0.000068224 -0.000060679 8 1 0.000017706 -0.000027986 -0.000005439 9 6 0.000057817 -0.000115100 -0.000127396 10 1 0.000208882 0.000139072 -0.000027466 11 6 -0.000224712 -0.000047246 0.000103710 12 6 0.000301573 0.000002279 -0.000120520 13 1 0.000114870 0.000047515 0.000024281 14 1 -0.000057792 -0.000066727 0.000017017 15 1 0.000064707 0.000068236 0.000060679 16 1 -0.000017700 -0.000027989 0.000005440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301573 RMS 0.000112414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443373 RMS 0.000085284 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5690D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29579 0.31563 0.31626 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38612 Eigenvalues --- 0.62983 0.65765 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82104559D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04773 -1.04773 Iteration 1 RMS(Cart)= 0.05564130 RMS(Int)= 0.00120899 Iteration 2 RMS(Cart)= 0.00165852 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 3.65D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R3 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R4 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R5 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R6 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R7 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 R8 2.93462 -0.00044 0.00087 -0.00345 -0.00258 2.93204 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R12 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R13 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R14 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R15 2.05358 0.00008 -0.00009 0.00046 0.00037 2.05395 A1 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A2 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A5 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A6 2.02994 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A7 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91976 A8 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A9 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A10 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A11 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A12 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A14 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A17 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A18 2.02994 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A19 1.95480 0.00003 0.00404 -0.00044 0.00360 1.95840 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A22 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91976 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 -3.13987 0.00009 -0.00491 0.00686 0.00194 -3.13793 D2 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D3 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D4 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D5 -3.10989 -0.00013 -0.01520 -0.03101 -0.04621 3.12709 D6 -1.05363 -0.00009 -0.01715 -0.02975 -0.04690 -1.10053 D7 1.04212 -0.00011 -0.01841 -0.02941 -0.04782 0.99430 D8 0.03325 -0.00011 -0.02181 -0.02774 -0.04955 -0.01630 D9 2.08950 -0.00008 -0.02375 -0.02648 -0.05024 2.03927 D10 -2.09793 -0.00009 -0.02502 -0.02614 -0.05116 -2.14908 D11 1.15761 -0.00006 -0.01582 -0.02526 -0.04107 1.11655 D12 -0.97876 -0.00004 -0.01813 -0.02390 -0.04203 -1.02079 D13 -3.02049 -0.00003 -0.01628 -0.02413 -0.04040 -3.06090 D14 -0.97876 -0.00004 -0.01813 -0.02390 -0.04203 -1.02079 D15 -3.11512 -0.00002 -0.02045 -0.02255 -0.04300 3.12506 D16 1.12632 -0.00001 -0.01859 -0.02277 -0.04137 1.08495 D17 -3.02049 -0.00003 -0.01628 -0.02413 -0.04040 -3.06090 D18 1.12632 -0.00001 -0.01859 -0.02277 -0.04137 1.08495 D19 -0.91542 0.00000 -0.01674 -0.02300 -0.03974 -0.95516 D20 -3.13987 0.00009 -0.00491 0.00686 0.00194 -3.13793 D21 -0.00053 0.00004 -0.00298 0.00330 0.00032 -0.00022 D22 0.00011 0.00007 0.00197 0.00345 0.00542 0.00553 D23 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D24 1.04212 -0.00011 -0.01841 -0.02941 -0.04782 0.99430 D25 -3.10989 -0.00013 -0.01520 -0.03101 -0.04621 3.12709 D26 -1.05363 -0.00009 -0.01715 -0.02975 -0.04690 -1.10053 D27 -2.09793 -0.00009 -0.02502 -0.02614 -0.05116 -2.14908 D28 0.03325 -0.00011 -0.02181 -0.02774 -0.04955 -0.01630 D29 2.08950 -0.00008 -0.02375 -0.02648 -0.05024 2.03927 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158949 0.001800 NO RMS Displacement 0.055367 0.001200 NO Predicted change in Energy=-3.711463D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513432 0.108912 0.259390 2 1 0 1.548342 0.208529 1.330719 3 6 0 2.130345 0.990169 -0.497622 4 6 0 0.733336 -1.075219 -0.253393 5 1 0 0.742246 -1.083672 -1.338174 6 1 0 1.209400 -1.992139 0.084221 7 1 0 2.115094 0.925653 -1.569790 8 1 0 2.673802 1.815338 -0.078531 9 6 0 -1.513453 0.108629 -0.259391 10 1 0 -1.548381 0.208237 -1.330721 11 6 0 -2.130530 0.989774 0.497619 12 6 0 -0.733136 -1.075355 0.253396 13 1 0 -0.742044 -1.083806 1.338177 14 1 0 -1.209030 -1.992365 -0.084215 15 1 0 -2.115267 0.925265 1.569786 16 1 0 -2.674141 1.814841 0.078524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076517 0.000000 3 C 1.315395 2.071840 0.000000 4 C 1.507867 2.195827 2.505417 0.000000 5 H 2.137568 3.072876 2.633280 1.084851 0.000000 6 H 2.130149 2.551780 3.175035 1.086906 1.751215 7 H 2.091641 3.041123 1.074215 2.765077 2.444534 8 H 2.091062 2.415467 1.073260 3.485873 3.704305 9 C 3.071021 3.451524 3.756479 2.539604 2.770114 10 H 3.451524 4.083253 3.852077 2.830923 2.629839 11 C 3.756479 3.852077 4.375564 3.609701 3.990257 12 C 2.539604 2.830923 3.609701 1.551571 2.170234 13 H 2.770114 2.629839 3.990257 2.170234 3.060388 14 H 3.456187 3.801193 4.496425 2.154660 2.491107 15 H 3.943479 3.740707 4.722670 3.929434 4.545045 16 H 4.525337 4.688026 4.908677 4.480347 4.698947 6 7 8 9 10 6 H 0.000000 7 H 3.474125 0.000000 8 H 4.082628 1.824157 0.000000 9 C 3.456187 3.943479 4.525337 0.000000 10 H 3.801193 3.740707 4.688026 1.076517 0.000000 11 C 4.496425 4.722670 4.908677 1.315395 2.071840 12 C 2.154660 3.929434 4.480347 1.507867 2.195827 13 H 2.491107 4.545045 4.698947 2.137568 3.072876 14 H 2.424289 4.666001 5.438292 2.130149 2.551780 15 H 4.666001 5.268101 5.142408 2.091641 3.041123 16 H 5.438292 5.142408 5.350249 2.091062 2.415467 11 12 13 14 15 11 C 0.000000 12 C 2.505417 0.000000 13 H 2.633280 1.084851 0.000000 14 H 3.175035 1.086906 1.751215 0.000000 15 H 1.074215 2.765077 2.444534 3.474125 0.000000 16 H 1.073260 3.485873 3.704305 4.082628 1.824157 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.255350 1.514129 -0.108176 2 1 0 -1.326583 1.551907 -0.207788 3 6 0 0.503305 2.129102 -0.989377 4 6 0 0.255350 0.732557 1.075881 5 1 0 1.340152 0.738571 1.084333 6 1 0 -0.080990 1.209436 1.992847 7 1 0 1.575428 2.110983 -0.924864 8 1 0 0.085664 2.673752 -1.814495 9 6 0 0.255350 -1.514129 -0.108176 10 1 0 1.326583 -1.551907 -0.207788 11 6 0 -0.503305 -2.129102 -0.989377 12 6 0 -0.255350 -0.732557 1.075881 13 1 0 -1.340152 -0.738571 1.084333 14 1 0 0.080990 -1.209436 1.992847 15 1 0 -1.575428 -2.110983 -0.924864 16 1 0 -0.085664 -2.673752 -1.814495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224607 2.1935126 1.7868411 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7654815128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\mamircopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000541 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.691658996 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168835 -0.000180532 0.000190215 2 1 -0.000112571 0.000087499 0.000239054 3 6 0.000081828 0.000239986 -0.000002375 4 6 -0.000289485 -0.000158711 -0.000044204 5 1 -0.000027133 0.000038866 -0.000059803 6 1 0.000168618 -0.000021085 -0.000145458 7 1 0.000015681 0.000021027 -0.000289634 8 1 0.000050437 -0.000027076 0.000027419 9 6 0.000168869 -0.000180501 -0.000190214 10 1 0.000112555 0.000087519 -0.000239054 11 6 -0.000081873 0.000239970 0.000002375 12 6 0.000289514 -0.000158657 0.000044205 13 1 0.000027126 0.000038872 0.000059803 14 1 -0.000168614 -0.000021116 0.000145458 15 1 -0.000015685 0.000021025 0.000289634 16 1 -0.000050431 -0.000027086 -0.000027419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289634 RMS 0.000143535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546740 RMS 0.000156942 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2874D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24961 0.29949 0.31563 0.31641 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40108 Eigenvalues --- 0.62983 0.67072 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00235770D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14483 -0.37610 0.23127 Iteration 1 RMS(Cart)= 0.00839283 RMS(Int)= 0.00001872 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 7.31D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R3 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R4 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R5 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R6 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R7 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R8 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R13 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R15 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 A1 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A2 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A4 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A5 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A6 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A7 1.91976 0.00018 0.00000 -0.00001 0.00000 1.91975 A8 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A9 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A10 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A11 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A12 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A13 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18094 A16 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A17 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A18 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A22 1.91976 0.00018 0.00000 -0.00001 0.00000 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 D1 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D2 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D3 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D4 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D5 3.12709 -0.00009 -0.00334 -0.00888 -0.01221 3.11487 D6 -1.10053 -0.00008 -0.00301 -0.00976 -0.01276 -1.11329 D7 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D8 -0.01630 -0.00005 -0.00236 -0.00988 -0.01224 -0.02854 D9 2.03927 -0.00004 -0.00203 -0.01075 -0.01279 2.02648 D10 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D11 1.11655 0.00001 -0.00246 0.00796 0.00550 1.12205 D12 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D13 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D14 -1.02079 0.00007 -0.00209 0.00834 0.00625 -1.01454 D15 3.12506 0.00013 -0.00171 0.00871 0.00700 3.13206 D16 1.08495 0.00003 -0.00189 0.00819 0.00631 1.09126 D17 -3.06090 -0.00003 -0.00226 0.00782 0.00556 -3.05534 D18 1.08495 0.00003 -0.00189 0.00819 0.00631 1.09126 D19 -0.95516 -0.00007 -0.00206 0.00768 0.00562 -0.94954 D20 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D21 -0.00022 0.00007 0.00070 0.00115 0.00185 0.00163 D22 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00510 D23 -3.13994 0.00003 -0.00031 0.00219 0.00187 -3.13807 D24 0.99430 0.00001 -0.00286 -0.00883 -0.01169 0.98261 D25 3.12709 -0.00009 -0.00334 -0.00888 -0.01221 3.11487 D26 -1.10053 -0.00008 -0.00301 -0.00976 -0.01276 -1.11329 D27 -2.14908 0.00004 -0.00189 -0.00983 -0.01172 -2.16080 D28 -0.01630 -0.00005 -0.00236 -0.00988 -0.01224 -0.02854 D29 2.03927 -0.00004 -0.00203 -0.01075 -0.01279 2.02648 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027232 0.001800 NO RMS Displacement 0.008399 0.001200 NO Predicted change in Energy=-4.931468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513684 0.110045 0.257387 2 1 0 1.542805 0.212887 1.328806 3 6 0 2.138306 0.986817 -0.498881 4 6 0 0.732116 -1.072939 -0.256405 5 1 0 0.736925 -1.077815 -1.341310 6 1 0 1.210308 -1.990729 0.075981 7 1 0 2.129505 0.919049 -1.571202 8 1 0 2.683731 1.810260 -0.078903 9 6 0 -1.513704 0.109762 -0.257388 10 1 0 -1.542845 0.212595 -1.328807 11 6 0 -2.138490 0.986420 0.498877 12 6 0 -0.731916 -1.073075 0.256408 13 1 0 -0.736724 -1.077948 1.341313 14 1 0 -1.209938 -1.990955 -0.075975 15 1 0 -2.129677 0.918658 1.571198 16 1 0 -2.684069 1.809760 0.078897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.315607 2.072203 0.000000 4 C 1.508072 2.196237 2.505745 0.000000 5 H 2.137802 3.073251 2.633678 1.084927 0.000000 6 H 2.130305 2.556569 3.171344 1.086963 1.751062 7 H 2.092238 3.041863 1.074497 2.765756 2.445321 8 H 2.091132 2.415566 1.073280 3.486137 3.704687 9 C 3.070842 3.445126 3.763605 2.538206 2.765965 10 H 3.445126 4.072363 3.852151 2.824551 2.619669 11 C 3.763605 3.852151 4.391639 3.612725 3.989407 12 C 2.538206 2.824551 3.612725 1.551246 2.170304 13 H 2.765965 2.619669 3.989407 2.170304 3.060737 14 H 3.455929 3.795777 4.500745 2.155662 2.495029 15 H 3.956517 3.747531 4.744001 3.936552 4.548188 16 H 4.532330 4.688149 4.926090 4.482488 4.696624 6 7 8 9 10 6 H 0.000000 7 H 3.467700 0.000000 8 H 4.079520 1.824385 0.000000 9 C 3.455929 3.956517 4.532330 0.000000 10 H 3.795777 3.747531 4.688149 1.076737 0.000000 11 C 4.500745 4.744001 4.926090 1.315607 2.072203 12 C 2.155662 3.936552 4.482488 1.508072 2.196237 13 H 2.495029 4.548188 4.696624 2.137802 3.073251 14 H 2.425012 4.675009 5.441498 2.130305 2.556569 15 H 4.675009 5.292949 5.165916 2.092238 3.041863 16 H 5.441498 5.165916 5.370120 2.091132 2.415566 11 12 13 14 15 11 C 0.000000 12 C 2.505745 0.000000 13 H 2.633678 1.084927 0.000000 14 H 3.171344 1.086963 1.751062 0.000000 15 H 1.074497 2.765756 2.445321 3.467700 0.000000 16 H 1.073280 3.486137 3.704687 4.079520 1.824385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256726 1.513806 -0.109296 2 1 0 -1.328132 1.543405 -0.212133 3 6 0 0.499813 2.138179 -0.986011 4 6 0 0.256726 0.731904 1.073614 5 1 0 1.341633 0.736239 1.078489 6 1 0 -0.075450 1.210156 1.991450 7 1 0 1.572130 2.128904 -0.918246 8 1 0 0.080073 2.683866 -1.809403 9 6 0 0.256726 -1.513806 -0.109296 10 1 0 1.328132 -1.543405 -0.212133 11 6 0 -0.499813 -2.138179 -0.986011 12 6 0 -0.256726 -0.731904 1.073614 13 1 0 -1.341633 -0.736239 1.078489 14 1 0 0.075450 -1.210156 1.991450 15 1 0 -1.572130 -2.128904 -0.918246 16 1 0 -0.080073 -2.683866 -1.809403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477743 2.1837437 1.7825013 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7038510256 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\mamircopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000958 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.691665669 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033714 0.000024530 0.000008377 2 1 -0.000071144 0.000028537 0.000064721 3 6 0.000118857 0.000005644 0.000014868 4 6 -0.000180888 -0.000140492 0.000090351 5 1 -0.000035560 0.000024403 -0.000001861 6 1 0.000072850 0.000001417 -0.000049165 7 1 -0.000047938 0.000042480 -0.000073528 8 1 -0.000019739 0.000013463 0.000007820 9 6 0.000033709 0.000024536 -0.000008377 10 1 0.000071138 0.000028550 -0.000064721 11 6 -0.000118858 0.000005622 -0.000014868 12 6 0.000180914 -0.000140458 -0.000090351 13 1 0.000035556 0.000024410 0.000001861 14 1 -0.000072851 0.000001404 0.000049165 15 1 0.000047930 0.000042489 0.000073528 16 1 0.000019737 0.000013466 -0.000007820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180914 RMS 0.000066648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266697 RMS 0.000073108 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3933D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21300 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37789 Eigenvalues --- 0.62983 0.65024 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61354920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13769 0.00447 -0.47954 0.33738 Iteration 1 RMS(Cart)= 0.00230080 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 ClnCor: largest displacement from symmetrization is 1.69D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R3 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R4 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R5 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R6 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R7 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R8 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.84984 0.00007 -0.00001 0.00037 0.00037 2.85021 R12 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R13 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R14 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 A1 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A2 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A3 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A5 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A6 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A7 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A8 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A9 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A10 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A11 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A12 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18094 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A17 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D2 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D3 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D4 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D5 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11095 D6 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D7 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D8 -0.02854 -0.00003 -0.00171 -0.00109 -0.00280 -0.03134 D9 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D10 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D11 1.12205 -0.00004 0.00001 -0.00152 -0.00151 1.12054 D12 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D13 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D14 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D15 3.13206 0.00007 0.00143 -0.00021 0.00123 3.13328 D16 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -3.05534 -0.00004 0.00026 -0.00116 -0.00089 -3.05623 D18 1.09126 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D20 -3.13838 0.00007 0.00180 0.00009 0.00188 -3.13650 D21 0.00163 0.00000 0.00126 -0.00110 0.00016 0.00179 D22 0.00510 0.00004 0.00008 0.00064 0.00072 0.00582 D23 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D24 0.98261 0.00003 -0.00248 -0.00008 -0.00256 0.98005 D25 3.11487 -0.00006 -0.00336 -0.00056 -0.00392 3.11095 D26 -1.11329 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D27 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16224 D28 -0.02854 -0.00003 -0.00171 -0.00109 -0.00280 -0.03134 D29 2.02648 0.00000 -0.00125 -0.00156 -0.00281 2.02367 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008520 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.347496D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511815 0.110128 0.256991 2 1 0 1.538296 0.214548 1.328415 3 6 0 2.136911 0.986836 -0.499066 4 6 0 0.731855 -1.074215 -0.256682 5 1 0 0.735956 -1.078464 -1.341597 6 1 0 1.211733 -1.991457 0.074825 7 1 0 2.129370 0.918618 -1.571465 8 1 0 2.680202 1.811579 -0.078843 9 6 0 -1.511836 0.109846 -0.256992 10 1 0 -1.538337 0.214257 -1.328417 11 6 0 -2.137095 0.986439 0.499062 12 6 0 -0.731655 -1.074350 0.256685 13 1 0 -0.735755 -1.078596 1.341600 14 1 0 -1.211363 -1.991683 -0.074819 15 1 0 -2.129542 0.918226 1.571462 16 1 0 -2.680540 1.811080 0.078837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.315668 2.072306 0.000000 4 C 1.508266 2.196313 2.506164 0.000000 5 H 2.137801 3.073206 2.634008 1.084932 0.000000 6 H 2.130703 2.558240 3.171046 1.086974 1.751049 7 H 2.092434 3.042103 1.074594 2.766421 2.445972 8 H 2.091135 2.415540 1.073291 3.486472 3.704995 9 C 3.067025 3.439154 3.760461 2.536956 2.764239 10 H 3.439154 4.065025 3.846056 2.821798 2.616048 11 C 3.760461 3.846056 4.389008 3.612245 3.988267 12 C 2.536956 2.821798 3.612245 1.550937 2.169886 13 H 2.764239 2.616048 3.988267 2.169886 3.060307 14 H 3.455923 3.794357 4.501388 2.156598 2.496146 15 H 3.954786 3.742629 4.742827 3.936943 4.547940 16 H 4.527782 4.680699 4.921502 4.481287 4.694628 6 7 8 9 10 6 H 0.000000 7 H 3.467112 0.000000 8 H 4.079595 1.824477 0.000000 9 C 3.455923 3.954786 4.527782 0.000000 10 H 3.794357 3.742629 4.680699 1.076826 0.000000 11 C 4.501388 4.742827 4.921502 1.315668 2.072306 12 C 2.156598 3.936943 4.481287 1.508266 2.196313 13 H 2.496146 4.547940 4.694628 2.137801 3.073206 14 H 2.427712 4.676569 5.441424 2.130703 2.558240 15 H 4.676569 5.293045 5.162869 2.092434 3.042103 16 H 5.441424 5.162869 5.363060 2.091135 2.415540 11 12 13 14 15 11 C 0.000000 12 C 2.506164 0.000000 13 H 2.634008 1.084932 0.000000 14 H 3.171046 1.086974 1.751049 0.000000 15 H 1.074594 2.766421 2.445972 3.467112 0.000000 16 H 1.073291 3.486472 3.704995 4.079595 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256784 1.511861 -0.109635 2 1 0 -1.328205 1.538499 -0.214050 3 6 0 0.499357 2.136935 -0.986285 4 6 0 0.256784 0.731720 1.074635 5 1 0 1.341700 0.735671 1.078883 6 1 0 -0.074655 1.211558 1.991923 7 1 0 1.571756 2.129240 -0.918070 8 1 0 0.079208 2.680360 -1.810977 9 6 0 0.256784 -1.511861 -0.109635 10 1 0 1.328205 -1.538499 -0.214050 11 6 0 -0.499357 -2.136935 -0.986285 12 6 0 -0.256784 -0.731720 1.074635 13 1 0 -1.341700 -0.735671 1.078883 14 1 0 0.074655 -1.211558 1.991923 15 1 0 -1.571756 -2.129240 -0.918070 16 1 0 -0.079208 -2.680360 -1.810977 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429684 2.1870273 1.7840762 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7375897157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\mamircopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021435 0.000030504 0.000009469 2 1 -0.000006392 -0.000008954 0.000002249 3 6 -0.000026312 0.000001736 -0.000005427 4 6 -0.000047436 -0.000021656 -0.000011067 5 1 -0.000002222 -0.000001869 -0.000010949 6 1 -0.000014045 0.000013083 0.000010014 7 1 0.000009116 -0.000002193 0.000002265 8 1 0.000004050 -0.000010658 0.000000978 9 6 -0.000021441 0.000030500 -0.000009469 10 1 0.000006394 -0.000008953 -0.000002249 11 6 0.000026311 0.000001741 0.000005427 12 6 0.000047441 -0.000021647 0.000011067 13 1 0.000002222 -0.000001869 0.000010949 14 1 0.000014043 0.000013086 -0.000010014 15 1 -0.000009115 -0.000002195 -0.000002265 16 1 -0.000004048 -0.000010658 -0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047441 RMS 0.000015802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057507 RMS 0.000010088 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5102D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37554 Eigenvalues --- 0.62983 0.65033 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68190720D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88869 0.14260 -0.00100 -0.07225 0.04197 Iteration 1 RMS(Cart)= 0.00082382 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.61D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R3 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R4 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R5 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R6 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R7 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R8 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R13 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 A1 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A2 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A5 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A6 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A7 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A8 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A9 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A10 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A11 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A12 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A13 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A17 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D2 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D3 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D4 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D5 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D6 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D7 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D8 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D9 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 D10 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00058 1.11997 D12 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D13 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D14 -1.01468 0.00000 -0.00034 -0.00034 -0.00067 -1.01535 D15 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D16 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D17 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D18 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D19 -0.94982 -0.00001 -0.00033 -0.00054 -0.00087 -0.95069 D20 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D21 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D22 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D23 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D24 0.98005 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D25 3.11095 0.00000 -0.00074 0.00007 -0.00066 3.11029 D26 -1.11723 0.00001 -0.00070 0.00013 -0.00057 -1.11779 D27 -2.16224 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D28 -0.03134 0.00000 -0.00070 -0.00005 -0.00075 -0.03208 D29 2.02367 0.00001 -0.00066 0.00001 -0.00065 2.02302 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002399 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.558236D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511594 0.110498 0.256745 2 1 0 1.537380 0.215561 1.328125 3 6 0 2.137338 0.986575 -0.499491 4 6 0 0.731802 -1.074103 -0.256658 5 1 0 0.735981 -1.078745 -1.341587 6 1 0 1.211702 -1.991159 0.075276 7 1 0 2.130640 0.917578 -1.571845 8 1 0 2.680667 1.811367 -0.079432 9 6 0 -1.511615 0.110216 -0.256746 10 1 0 -1.537420 0.215270 -1.328127 11 6 0 -2.137522 0.986179 0.499488 12 6 0 -0.731602 -1.074238 0.256661 13 1 0 -0.735780 -1.078877 1.341590 14 1 0 -1.211332 -1.991385 -0.075270 15 1 0 -2.130811 0.917186 1.571841 16 1 0 -2.681004 1.810868 0.079425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 C 1.508290 2.196298 2.506171 0.000000 5 H 2.137882 3.073244 2.634098 1.084947 0.000000 6 H 2.130687 2.558380 3.170814 1.086957 1.751089 7 H 2.092448 3.042139 1.074592 2.766452 2.446098 8 H 2.091101 2.415557 1.073284 3.486462 3.705076 9 C 3.066507 3.437919 3.760557 2.536834 2.764451 10 H 3.437919 4.063259 3.845178 2.821329 2.615914 11 C 3.760557 3.845178 4.390033 3.612414 3.988794 12 C 2.536834 2.821329 3.612414 1.550822 2.169842 13 H 2.764451 2.615914 3.988794 2.169842 3.060313 14 H 3.455788 3.794146 4.501311 2.156403 2.495695 15 H 3.955672 3.742633 4.744716 3.937410 4.548659 16 H 4.527757 4.679639 4.922502 4.481434 4.695202 6 7 8 9 10 6 H 0.000000 7 H 3.466728 0.000000 8 H 4.079338 1.824469 0.000000 9 C 3.455788 3.955672 4.527757 0.000000 10 H 3.794146 3.742633 4.679639 1.076828 0.000000 11 C 4.501311 4.744716 4.922502 1.315660 2.072341 12 C 2.156403 3.937410 4.481434 1.508290 2.196298 13 H 2.495695 4.548659 4.695202 2.137882 3.073244 14 H 2.427706 4.676598 5.441378 2.130687 2.558380 15 H 4.676598 5.295538 5.164937 2.092448 3.042139 16 H 5.441378 5.164937 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 C 2.506171 0.000000 13 H 2.634098 1.084947 0.000000 14 H 3.170814 1.086957 1.751089 0.000000 15 H 1.074592 2.766452 2.446098 3.466728 0.000000 16 H 1.073284 3.486462 3.705076 4.079338 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537451 -0.215015 3 6 0 0.499572 2.137411 -0.985977 4 6 0 0.256688 0.731692 1.074571 5 1 0 1.341617 0.735828 1.079212 6 1 0 -0.075227 1.211520 1.991672 7 1 0 1.571925 2.130665 -0.916981 8 1 0 0.079532 2.680832 -1.810717 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537451 -0.215015 11 6 0 -0.499572 -2.137411 -0.985977 12 6 0 -0.256688 -0.731692 1.074571 13 1 0 -1.341617 -0.735828 1.079212 14 1 0 0.075227 -1.211520 1.991672 15 1 0 -1.571925 -2.130665 -0.916981 16 1 0 -0.079532 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446581 2.1866102 1.7839108 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7382885744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rdyearphylab\mamircopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014631 0.000007110 -0.000002982 2 1 -0.000003532 -0.000002599 -0.000001133 3 6 0.000005294 -0.000006975 0.000000125 4 6 -0.000009277 -0.000004946 0.000002037 5 1 0.000001420 0.000001256 0.000002360 6 1 0.000004074 0.000001322 0.000000556 7 1 -0.000002301 0.000001719 0.000001498 8 1 -0.000002850 0.000003114 -0.000000023 9 6 -0.000014632 0.000007107 0.000002982 10 1 0.000003533 -0.000002598 0.000001133 11 6 -0.000005293 -0.000006976 -0.000000125 12 6 0.000009278 -0.000004944 -0.000002037 13 1 -0.000001420 0.000001255 -0.000002360 14 1 -0.000004074 0.000001321 -0.000000556 15 1 0.000002301 0.000001719 -0.000001498 16 1 0.000002850 0.000003114 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014632 RMS 0.000004750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010280 RMS 0.000003237 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.77D-08 DEPred=-3.56D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20602 0.21963 Eigenvalues --- 0.22000 0.22802 0.28646 0.31563 0.32099 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37726 Eigenvalues --- 0.62983 0.65003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61145284D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84592 0.15559 -0.00228 0.00475 -0.00398 Iteration 1 RMS(Cart)= 0.00009069 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.23D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R4 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R5 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R6 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R7 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R8 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A2 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A5 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A6 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A11 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A12 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A17 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D2 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D3 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D4 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D5 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D6 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D7 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D8 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D9 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D10 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D11 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 D12 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D13 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D14 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D15 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D20 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D21 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D22 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D23 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D24 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D25 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D26 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D27 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D28 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D29 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.412318D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0746 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0733 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0849 -DE/DX = 0.0 ! ! R7 R(4,6) 1.087 -DE/DX = 0.0 ! ! R8 R(4,12) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,15) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0733 -DE/DX = 0.0 ! ! R14 R(12,13) 1.0849 -DE/DX = 0.0 ! ! R15 R(12,14) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.7048 -DE/DX = 0.0 ! ! A2 A(2,1,4) 115.3201 -DE/DX = 0.0 ! ! A3 A(3,1,4) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,7) 121.8623 -DE/DX = 0.0 ! ! A5 A(1,3,8) 121.8382 -DE/DX = 0.0 ! ! A6 A(7,3,8) 116.2993 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.9836 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.2943 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.0405 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4615 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.5498 -DE/DX = 0.0 ! ! A12 A(6,4,12) 108.389 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,12) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,12) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,15) 121.8623 -DE/DX = 0.0 ! ! A17 A(9,11,16) 121.8382 -DE/DX = 0.0 ! ! A18 A(15,11,16) 116.2993 -DE/DX = 0.0 ! ! A19 A(4,12,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(4,12,13) 109.5498 -DE/DX = 0.0 ! ! A21 A(4,12,14) 108.389 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.9836 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.2943 -DE/DX = 0.0 ! ! A24 A(13,12,14) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) -179.7198 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.1143 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 0.3267 -DE/DX = 0.0 ! ! D4 D(4,1,3,8) -179.8392 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 178.2065 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -64.0448 -DE/DX = 0.0 ! ! D7 D(2,1,4,12) 56.1091 -DE/DX = 0.0 ! ! D8 D(3,1,4,5) -1.8382 -DE/DX = 0.0 ! ! D9 D(3,1,4,6) 115.9105 -DE/DX = 0.0 ! ! D10 D(3,1,4,12) -123.9356 -DE/DX = 0.0 ! ! D11 D(1,4,12,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,4,12,13) -58.1754 -DE/DX = 0.0 ! ! D13 D(1,4,12,14) -175.1506 -DE/DX = 0.0 ! ! D14 D(5,4,12,9) -58.1754 -DE/DX = 0.0 ! ! D15 D(5,4,12,13) 179.4799 -DE/DX = 0.0 ! ! D16 D(5,4,12,14) 62.5047 -DE/DX = 0.0 ! ! D17 D(6,4,12,9) -175.1506 -DE/DX = 0.0 ! ! D18 D(6,4,12,13) 62.5047 -DE/DX = 0.0 ! ! D19 D(6,4,12,14) -54.4705 -DE/DX = 0.0 ! ! D20 D(10,9,11,15) -179.7198 -DE/DX = 0.0 ! ! D21 D(10,9,11,16) 0.1143 -DE/DX = 0.0 ! ! D22 D(12,9,11,15) 0.3267 -DE/DX = 0.0 ! ! D23 D(12,9,11,16) -179.8392 -DE/DX = 0.0 ! ! D24 D(10,9,12,4) 56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,12,13) 178.2065 -DE/DX = 0.0 ! ! D26 D(10,9,12,14) -64.0448 -DE/DX = 0.0 ! ! D27 D(11,9,12,4) -123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,12,13) -1.8382 -DE/DX = 0.0 ! ! D29 D(11,9,12,14) 115.9105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511594 0.110498 0.256745 2 1 0 1.537380 0.215561 1.328125 3 6 0 2.137338 0.986575 -0.499491 4 6 0 0.731802 -1.074103 -0.256658 5 1 0 0.735981 -1.078745 -1.341587 6 1 0 1.211702 -1.991159 0.075276 7 1 0 2.130640 0.917578 -1.571845 8 1 0 2.680667 1.811367 -0.079432 9 6 0 -1.511615 0.110216 -0.256746 10 1 0 -1.537420 0.215270 -1.328127 11 6 0 -2.137522 0.986179 0.499488 12 6 0 -0.731602 -1.074238 0.256661 13 1 0 -0.735780 -1.078877 1.341590 14 1 0 -1.211332 -1.991385 -0.075270 15 1 0 -2.130811 0.917186 1.571841 16 1 0 -2.681004 1.810868 0.079425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.315660 2.072341 0.000000 4 C 1.508290 2.196298 2.506171 0.000000 5 H 2.137882 3.073244 2.634098 1.084947 0.000000 6 H 2.130687 2.558380 3.170814 1.086957 1.751089 7 H 2.092448 3.042139 1.074592 2.766452 2.446098 8 H 2.091101 2.415557 1.073284 3.486462 3.705076 9 C 3.066507 3.437919 3.760557 2.536834 2.764451 10 H 3.437919 4.063259 3.845178 2.821329 2.615914 11 C 3.760557 3.845178 4.390033 3.612414 3.988794 12 C 2.536834 2.821329 3.612414 1.550822 2.169842 13 H 2.764451 2.615914 3.988794 2.169842 3.060313 14 H 3.455788 3.794146 4.501311 2.156403 2.495695 15 H 3.955672 3.742633 4.744716 3.937410 4.548659 16 H 4.527757 4.679639 4.922502 4.481434 4.695202 6 7 8 9 10 6 H 0.000000 7 H 3.466728 0.000000 8 H 4.079338 1.824469 0.000000 9 C 3.455788 3.955672 4.527757 0.000000 10 H 3.794146 3.742633 4.679639 1.076828 0.000000 11 C 4.501311 4.744716 4.922502 1.315660 2.072341 12 C 2.156403 3.937410 4.481434 1.508290 2.196298 13 H 2.495695 4.548659 4.695202 2.137882 3.073244 14 H 2.427706 4.676598 5.441378 2.130687 2.558380 15 H 4.676598 5.295538 5.164937 2.092448 3.042139 16 H 5.441378 5.164937 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 C 2.506171 0.000000 13 H 2.634098 1.084947 0.000000 14 H 3.170814 1.086957 1.751089 0.000000 15 H 1.074592 2.766452 2.446098 3.466728 0.000000 16 H 1.073284 3.486462 3.705076 4.079338 1.824469 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537451 -0.215015 3 6 0 0.499572 2.137411 -0.985977 4 6 0 0.256688 0.731692 1.074571 5 1 0 1.341617 0.735828 1.079212 6 1 0 -0.075227 1.211520 1.991672 7 1 0 1.571925 2.130665 -0.916981 8 1 0 0.079532 2.680832 -1.810717 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537451 -0.215015 11 6 0 -0.499572 -2.137411 -0.985977 12 6 0 -0.256688 -0.731692 1.074571 13 1 0 -1.341617 -0.735828 1.079212 14 1 0 0.075227 -1.211520 1.991672 15 1 0 -1.571925 -2.130665 -0.916981 16 1 0 -0.079532 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446581 2.1866102 1.7839108 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.549010 0.267077 -0.050528 -0.048813 2 H 0.398152 0.461019 -0.040205 -0.041260 0.002267 -0.000154 3 C 0.549010 -0.040205 5.187656 -0.078349 0.001954 0.000533 4 C 0.267077 -0.041260 -0.078349 5.458653 0.391223 0.387702 5 H -0.050528 0.002267 0.001954 0.391223 0.501007 -0.023223 6 H -0.048813 -0.000154 0.000533 0.387702 -0.023223 0.503809 7 H -0.055068 0.002328 0.399978 -0.001964 0.002358 0.000080 8 H -0.051146 -0.002165 0.396374 0.002631 0.000056 -0.000064 9 C 0.001762 0.000186 0.000696 -0.090307 -0.001258 0.003923 10 H 0.000186 0.000019 0.000060 -0.000404 0.001946 -0.000024 11 C 0.000696 0.000060 -0.000064 0.000848 0.000080 -0.000049 12 C -0.090307 -0.000404 0.000848 0.248416 -0.041200 -0.045026 13 H -0.001258 0.001946 0.000080 -0.041200 0.002908 -0.001294 14 H 0.003923 -0.000024 -0.000049 -0.045026 -0.001294 -0.001409 15 H 0.000027 0.000028 0.000000 0.000001 0.000004 0.000000 16 H 0.000006 0.000001 0.000004 -0.000071 0.000001 0.000001 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 0.000696 -0.090307 2 H 0.002328 -0.002165 0.000186 0.000019 0.000060 -0.000404 3 C 0.399978 0.396374 0.000696 0.000060 -0.000064 0.000848 4 C -0.001964 0.002631 -0.090307 -0.000404 0.000848 0.248416 5 H 0.002358 0.000056 -0.001258 0.001946 0.000080 -0.041200 6 H 0.000080 -0.000064 0.003923 -0.000024 -0.000049 -0.045026 7 H 0.472004 -0.021818 0.000027 0.000028 0.000000 0.000001 8 H -0.021818 0.467188 0.000006 0.000001 0.000004 -0.000071 9 C 0.000027 0.000006 5.266748 0.398152 0.549010 0.267077 10 H 0.000028 0.000001 0.398152 0.461019 -0.040205 -0.041260 11 C 0.000000 0.000004 0.549010 -0.040205 5.187656 -0.078349 12 C 0.000001 -0.000071 0.267077 -0.041260 -0.078349 5.458653 13 H 0.000004 0.000001 -0.050528 0.002267 0.001954 0.391223 14 H 0.000000 0.000001 -0.048813 -0.000154 0.000533 0.387702 15 H 0.000000 0.000000 -0.055068 0.002328 0.399978 -0.001964 16 H 0.000000 0.000000 -0.051146 -0.002165 0.396374 0.002631 13 14 15 16 1 C -0.001258 0.003923 0.000027 0.000006 2 H 0.001946 -0.000024 0.000028 0.000001 3 C 0.000080 -0.000049 0.000000 0.000004 4 C -0.041200 -0.045026 0.000001 -0.000071 5 H 0.002908 -0.001294 0.000004 0.000001 6 H -0.001294 -0.001409 0.000000 0.000001 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000001 0.000000 0.000000 9 C -0.050528 -0.048813 -0.055068 -0.051146 10 H 0.002267 -0.000154 0.002328 -0.002165 11 C 0.001954 0.000533 0.399978 0.396374 12 C 0.391223 0.387702 -0.001964 0.002631 13 H 0.501007 -0.023223 0.002358 0.000056 14 H -0.023223 0.503809 0.000080 -0.000064 15 H 0.002358 0.000080 0.472004 -0.021818 16 H 0.000056 -0.000064 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.418525 4 C -0.457970 5 H 0.213698 6 H 0.224008 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 C -0.457970 13 H 0.213698 14 H 0.224008 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.007480 4 C -0.020263 9 C 0.027743 11 C -0.007480 12 C -0.020263 Electronic spatial extent (au): = 735.8181 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8254 ZZZZ= -250.2974 XXXY= -34.7292 XXXZ= 0.0000 YYYX= -40.9900 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382885744D+02 E-N=-9.757276572121D+02 KE= 2.312793206110D+02 Symmetry A KE= 1.166988399105D+02 Symmetry B KE= 1.145804807006D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP63|FOpt|RHF|3-21G|C6H10|AM1410|04-Dec-20 13|0||# opt hf/3-21g geom=connectivity||irc opt||0,1|C,1.5115940468,0. 110497967,0.2567454171|H,1.537379888,0.215561174,1.3281252431|C,2.1373 380624,0.9865754891,-0.4994913419|C,0.731801904,-1.0741027761,-0.25665 79412|H,0.7359805075,-1.0787446081,-1.3415866608|H,1.2117022345,-1.991 1588386,0.0752763249|H,2.130639578,0.9175779508,-1.5718450882|H,2.6806 665753,1.8113671944,-0.0794315154|C,-1.5116149744,0.1102155007,-0.2567 463541|H,-1.5374203887,0.2152703703,-1.3281265264|C,-2.1375221973,0.98 61789208,0.4994875173|C,-0.7316021478,-1.0742382501,0.2566609086|H,-0. 7357798868,-1.0788772844,1.3415896435|H,-1.2113316174,-1.9913847987,-0 .0752703345|H,-2.1308108587,0.9171861665,1.571841491|H,-2.6810043637,1 .8108680022,0.0794249723||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6 91667|RMSD=4.747e-009|RMSF=4.750e-006|Dipole=0.0000139,-0.1497264,0.00 00002|Quadrupole=-2.2073282,0.3270818,1.8802464,-0.0002359,0.118217,0. 0000136|PG=C02 [X(C6H10)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 11:58:47 2013.