Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5688. 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 03-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_Cope_HF3-21G_gauche_opt.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.52984 -0.60375 -1.84398 C 1.43226 -0.67817 -0.59831 H -0.46283 -1.00169 -1.81002 C 1.06239 -1.92268 0.22993 H 2.45591 -0.74373 -0.90287 H 1.29263 0.20039 -0.00372 C 1.26336 -3.18715 -0.62584 H 1.6894 -1.97439 1.09542 H 0.03874 -1.85711 0.53448 H 1.13695 -3.14043 -1.68732 C 0.99295 -0.03424 -2.98317 H 0.36594 0.01746 -3.84866 H 1.98562 0.36371 -3.01712 C 1.60033 -4.35904 -0.0345 H 1.72674 -4.40576 1.02697 H 1.73997 -5.2376 -0.62909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,11) 1.3552 estimate D2E/DX2 ! ! R4 R(2,4) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,11) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(2,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(2,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(2,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,4,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,4,9) 109.4712 estimate D2E/DX2 ! ! A16 A(4,7,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,7,14) 120.0 estimate D2E/DX2 ! ! A19 A(1,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(1,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 30.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 150.0 estimate D2E/DX2 ! ! D3 D(3,1,2,6) -90.0 estimate D2E/DX2 ! ! D4 D(11,1,2,4) -150.0 estimate D2E/DX2 ! ! D5 D(11,1,2,5) -30.0 estimate D2E/DX2 ! ! D6 D(11,1,2,6) 90.0 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,11,12) -0.0001 estimate D2E/DX2 ! ! D10 D(3,1,11,13) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,4,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,2,4,8) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,4,9) -60.0 estimate D2E/DX2 ! ! D14 D(5,2,4,7) -60.0 estimate D2E/DX2 ! ! D15 D(5,2,4,8) 60.0 estimate D2E/DX2 ! ! D16 D(5,2,4,9) 180.0 estimate D2E/DX2 ! ! D17 D(6,2,4,7) 180.0 estimate D2E/DX2 ! ! D18 D(6,2,4,8) -60.0 estimate D2E/DX2 ! ! D19 D(6,2,4,9) 60.0 estimate D2E/DX2 ! ! D20 D(2,4,7,10) -30.0 estimate D2E/DX2 ! ! D21 D(2,4,7,14) 150.0 estimate D2E/DX2 ! ! D22 D(8,4,7,10) -150.0 estimate D2E/DX2 ! ! D23 D(8,4,7,14) 30.0 estimate D2E/DX2 ! ! D24 D(9,4,7,10) 90.0 estimate D2E/DX2 ! ! D25 D(9,4,7,14) -90.0 estimate D2E/DX2 ! ! D26 D(4,7,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(4,7,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(10,7,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(10,7,14,16) -0.0001 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 0.529837 -0.603747 -1.843975 2 6 0 1.432264 -0.678165 -0.598308 3 1 0 -0.462829 -1.001694 -1.810022 4 6 0 1.062387 -1.922679 0.229928 5 1 0 2.455908 -0.743734 -0.902866 6 1 0 1.292626 0.200392 -0.003718 7 6 0 1.263362 -3.187145 -0.625838 8 1 0 1.689398 -1.974386 1.095424 9 1 0 0.038743 -1.857110 0.534485 10 1 0 1.136950 -3.140429 -1.687317 11 6 0 0.992953 -0.034242 -2.983165 12 1 0 0.365943 0.017463 -3.848662 13 1 0 1.985619 0.363706 -3.017118 14 6 0 1.600327 -4.359044 -0.034504 15 1 0 1.726741 -4.405760 1.026975 16 1 0 1.739965 -5.237601 -0.629094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.272510 0.000000 4 C 2.514809 1.540000 2.708485 0.000000 5 H 2.148263 1.070000 3.067328 2.148263 0.000000 6 H 2.148263 1.070000 2.790944 2.148263 1.747303 7 C 2.948875 2.514809 3.026256 1.540000 2.732978 8 H 3.444314 2.148263 3.744306 1.070000 2.468846 9 H 2.732978 2.148263 2.545589 1.070000 3.024610 10 H 2.613022 2.708485 2.673674 2.272510 2.845902 11 C 1.355200 2.509019 2.105120 3.727598 2.640315 12 H 2.105120 3.490808 2.425200 4.569910 3.691218 13 H 2.105120 2.691159 3.052261 4.077159 2.432624 14 C 4.303765 3.727598 4.322138 2.509019 3.815302 15 H 4.912254 4.077159 4.942715 2.691159 4.203142 16 H 4.940947 4.569911 4.918313 3.490808 4.558768 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 2.468846 2.148263 0.000000 9 H 2.468846 2.148263 1.747303 0.000000 10 H 3.744306 1.070000 3.067328 2.790944 0.000000 11 C 3.003658 3.946000 4.569911 4.075197 3.368733 12 H 3.959267 4.632653 5.492083 4.778395 3.903607 13 H 3.096368 4.341477 4.739981 4.619116 3.842860 14 C 4.569911 1.355200 2.640315 3.003658 2.105120 15 H 4.739981 2.105120 2.432624 3.096368 3.052261 16 H 5.492084 2.105120 3.691219 3.959267 2.425200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.269480 5.935092 5.599000 0.000000 15 H 5.977444 6.722240 6.258555 1.070000 0.000000 16 H 5.759742 6.314211 6.094067 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542877 -0.103171 0.437197 2 6 0 -0.692824 0.932272 -0.322322 3 1 0 -1.316252 -0.337336 1.456367 4 6 0 0.745134 0.919489 0.228780 5 1 0 -0.677895 0.686651 -1.363642 6 1 0 -1.116232 1.906204 -0.191628 7 6 0 1.354526 -0.482245 0.040679 8 1 0 1.335756 1.638920 -0.298937 9 1 0 0.730205 1.165110 1.270100 10 1 0 0.723152 -1.346037 0.052128 11 6 0 -2.577954 -0.717780 -0.185248 12 1 0 -3.168575 -1.437211 0.342469 13 1 0 -2.804580 -0.483614 -1.204418 14 6 0 2.690451 -0.621743 -0.139352 15 1 0 3.321824 0.242049 -0.150803 16 1 0 3.113859 -1.595675 -0.270045 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1949555 1.7598772 1.5583797 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.8553168740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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 canonical form, NReq=4722697. 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) = -231.680690659 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17883 -11.17406 -11.16593 -11.16548 -11.16141 Alpha occ. eigenvalues -- -11.15727 -1.09575 -1.03809 -0.97241 -0.85530 Alpha occ. eigenvalues -- -0.77420 -0.75116 -0.64629 -0.62387 -0.61109 Alpha occ. eigenvalues -- -0.59943 -0.54921 -0.52992 -0.49958 -0.47612 Alpha occ. eigenvalues -- -0.46790 -0.35641 -0.34821 Alpha virt. eigenvalues -- 0.17124 0.18739 0.29173 0.29863 0.30381 Alpha virt. eigenvalues -- 0.31080 0.32515 0.36347 0.36723 0.37271 Alpha virt. eigenvalues -- 0.38918 0.40144 0.44990 0.48587 0.51226 Alpha virt. eigenvalues -- 0.56574 0.56869 0.86596 0.90685 0.93731 Alpha virt. eigenvalues -- 0.97794 0.98906 1.01442 1.02046 1.02742 Alpha virt. eigenvalues -- 1.06019 1.09813 1.10004 1.10640 1.15910 Alpha virt. eigenvalues -- 1.18337 1.19696 1.31018 1.32909 1.35946 Alpha virt. eigenvalues -- 1.36977 1.38035 1.40272 1.41514 1.44087 Alpha virt. eigenvalues -- 1.44840 1.51050 1.56172 1.65866 1.66399 Alpha virt. eigenvalues -- 1.74410 1.76708 2.01809 2.08726 2.24283 Alpha virt. eigenvalues -- 2.53744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307826 0.272556 0.397992 -0.088569 -0.046859 -0.046075 2 C 0.272556 5.446335 -0.032774 0.248611 0.389456 0.387249 3 H 0.397992 -0.032774 0.443255 -0.002099 0.001736 0.001007 4 C -0.088569 0.248611 -0.002099 5.448924 -0.042144 -0.042987 5 H -0.046859 0.389456 0.001736 -0.042144 0.484241 -0.021378 6 H -0.046075 0.387249 0.001007 -0.042987 -0.021378 0.490427 7 C -0.005981 -0.089802 0.000127 0.270990 -0.000067 0.004117 8 H 0.003823 -0.039105 0.000029 0.395193 -0.001289 -0.001541 9 H -0.002003 -0.046765 0.001851 0.384550 0.003274 -0.001435 10 H 0.004838 -0.004335 0.000157 -0.031507 0.000496 0.000094 11 C 0.537397 -0.084069 -0.038507 0.002681 -0.000018 -0.001143 12 H -0.051294 0.002611 -0.001271 -0.000076 0.000058 -0.000058 13 H -0.054026 -0.001363 0.001957 0.000019 0.001619 0.000254 14 C 0.000104 0.002707 -0.000025 -0.084349 0.000188 -0.000049 15 H -0.000002 0.000004 0.000000 -0.001384 0.000009 0.000000 16 H 0.000000 -0.000074 0.000000 0.002630 -0.000003 0.000000 7 8 9 10 11 12 1 C -0.005981 0.003823 -0.002003 0.004838 0.537397 -0.051294 2 C -0.089802 -0.039105 -0.046765 -0.004335 -0.084069 0.002611 3 H 0.000127 0.000029 0.001851 0.000157 -0.038507 -0.001271 4 C 0.270990 0.395193 0.384550 -0.031507 0.002681 -0.000076 5 H -0.000067 -0.001289 0.003274 0.000496 -0.000018 0.000058 6 H 0.004117 -0.001541 -0.001435 0.000094 -0.001143 -0.000058 7 C 5.311986 -0.045176 -0.048435 0.394423 -0.000387 -0.000002 8 H -0.045176 0.480606 -0.021844 0.001549 -0.000063 0.000001 9 H -0.048435 -0.021844 0.502964 0.001099 0.000031 0.000001 10 H 0.394423 0.001549 0.001099 0.428356 0.000844 0.000027 11 C -0.000387 -0.000063 0.000031 0.000844 5.214323 0.393950 12 H -0.000002 0.000001 0.000001 0.000027 0.393950 0.464194 13 H -0.000002 0.000001 0.000002 0.000012 0.400032 -0.018763 14 C 0.538754 -0.000328 -0.001252 -0.036862 0.000012 0.000000 15 H -0.054627 0.001607 0.000284 0.001878 0.000000 0.000000 16 H -0.051284 0.000062 -0.000062 -0.001150 0.000000 0.000000 13 14 15 16 1 C -0.054026 0.000104 -0.000002 0.000000 2 C -0.001363 0.002707 0.000004 -0.000074 3 H 0.001957 -0.000025 0.000000 0.000000 4 C 0.000019 -0.084349 -0.001384 0.002630 5 H 0.001619 0.000188 0.000009 -0.000003 6 H 0.000254 -0.000049 0.000000 0.000000 7 C -0.000002 0.538754 -0.054627 -0.051284 8 H 0.000001 -0.000328 0.001607 0.000062 9 H 0.000002 -0.001252 0.000284 -0.000062 10 H 0.000012 -0.036862 0.001878 -0.001150 11 C 0.400032 0.000012 0.000000 0.000000 12 H -0.018763 0.000000 0.000000 0.000000 13 H 0.461016 0.000000 0.000000 0.000000 14 C 0.000000 5.212627 0.400392 0.394393 15 H 0.000000 0.400392 0.465645 -0.019057 16 H 0.000000 0.394393 -0.019057 0.465251 Mulliken charges: 1 1 C -0.229727 2 C -0.451244 3 H 0.226565 4 C -0.460480 5 H 0.230682 6 H 0.231518 7 C -0.224634 8 H 0.226477 9 H 0.227743 10 H 0.240081 11 C -0.425081 12 H 0.210623 13 H 0.209243 14 C -0.426312 15 H 0.205252 16 H 0.209293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003161 2 C 0.010957 4 C -0.006260 7 C 0.015448 11 C -0.005215 14 C -0.011767 Electronic spatial extent (au): = 807.1498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= 0.3213 Z= 0.0413 Tot= 0.3413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6870 YY= -37.9281 ZZ= -39.4052 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6802 YY= 1.0787 ZZ= -0.3985 XY= 1.5013 XZ= 0.1656 YZ= -0.5361 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.3787 YYY= 0.4487 ZZZ= 0.7923 XYY= 2.1848 XXY= -4.2029 XXZ= -4.2057 XZZ= -6.1301 YZZ= 1.1361 YYZ= 0.2316 XYZ= 1.9322 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -835.2916 YYYY= -187.2897 ZZZZ= -79.2650 XXXY= 20.4574 XXXZ= 1.5537 YYYX= -4.5770 YYYZ= -1.5140 ZZZX= 3.4500 ZZZY= -0.6589 XXYY= -160.5270 XXZZ= -160.8945 YYZZ= -47.7220 XXYZ= -2.1739 YYXZ= -4.5380 ZZXY= 4.7563 N-N= 2.158553168740D+02 E-N=-9.698064480187D+02 KE= 2.311302372453D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.038593774 0.030562427 -0.035270280 2 6 -0.026997560 -0.011663943 -0.008249188 3 1 -0.002717215 -0.000923363 0.004351277 4 6 0.010048459 -0.007301515 -0.027604672 5 1 0.008642345 0.001664446 -0.002588072 6 1 -0.000291638 0.009932768 0.005790357 7 6 0.012910359 -0.038673246 0.044464167 8 1 0.002922746 -0.002781467 0.009163144 9 1 -0.010350489 0.001555012 0.004348284 10 1 -0.001480465 0.003940664 -0.001395733 11 6 -0.025364130 -0.024815387 0.041092832 12 1 0.002439132 0.003181564 -0.004235149 13 1 0.001530882 0.001390593 -0.004795150 14 6 -0.012816558 0.043386383 -0.030131869 15 1 0.001843595 -0.004883150 0.001868587 16 1 0.001086762 -0.004571786 0.003191466 ------------------------------------------------------------------- Cartesian Forces: Max 0.044464167 RMS 0.018070895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042770006 RMS 0.009151993 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.56859235D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06654512 RMS(Int)= 0.00205098 Iteration 2 RMS(Cart)= 0.00267763 RMS(Int)= 0.00018511 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00018509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00896 0.00000 -0.02977 -0.02977 2.88041 R2 2.02201 0.00300 0.00000 0.00774 0.00774 2.02975 R3 2.56096 -0.04277 0.00000 -0.07707 -0.07707 2.48389 R4 2.91018 0.00864 0.00000 0.02871 0.02871 2.93889 R5 2.02201 0.00890 0.00000 0.02295 0.02295 2.04495 R6 2.02201 0.01141 0.00000 0.02941 0.02941 2.05142 R7 2.91018 -0.00914 0.00000 -0.03038 -0.03038 2.87980 R8 2.02201 0.00926 0.00000 0.02386 0.02386 2.04587 R9 2.02201 0.01124 0.00000 0.02896 0.02896 2.05096 R10 2.02201 0.00173 0.00000 0.00446 0.00446 2.02647 R11 2.56096 -0.04274 0.00000 -0.07701 -0.07701 2.48395 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00209 0.00000 0.00539 0.00539 2.02739 R14 2.02201 0.00228 0.00000 0.00589 0.00589 2.02790 R15 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 A1 2.09440 -0.01188 0.00000 -0.05627 -0.05629 2.03810 A2 2.09440 0.01565 0.00000 0.06638 0.06636 2.16076 A3 2.09440 -0.00377 0.00000 -0.01011 -0.01014 2.08426 A4 1.91063 0.01236 0.00000 0.05923 0.05900 1.96963 A5 1.91063 -0.00330 0.00000 -0.00872 -0.00919 1.90144 A6 1.91063 -0.00469 0.00000 -0.02207 -0.02244 1.88819 A7 1.91063 -0.00293 0.00000 -0.00604 -0.00628 1.90436 A8 1.91063 -0.00201 0.00000 -0.00237 -0.00227 1.90837 A9 1.91063 0.00057 0.00000 -0.02003 -0.02034 1.89029 A10 1.91063 0.01166 0.00000 0.05673 0.05644 1.96707 A11 1.91063 -0.00073 0.00000 0.00493 0.00518 1.91581 A12 1.91063 -0.00373 0.00000 -0.01109 -0.01155 1.89908 A13 1.91063 -0.00558 0.00000 -0.03035 -0.03075 1.87989 A14 1.91063 -0.00184 0.00000 0.00289 0.00248 1.91311 A15 1.91063 0.00022 0.00000 -0.02310 -0.02332 1.88731 A16 2.09440 -0.01138 0.00000 -0.05426 -0.05426 2.04014 A17 2.09440 0.01455 0.00000 0.06175 0.06175 2.15614 A18 2.09440 -0.00317 0.00000 -0.00749 -0.00749 2.08690 A19 2.09440 0.00406 0.00000 0.02311 0.02311 2.11751 A20 2.09440 0.00275 0.00000 0.01564 0.01564 2.11004 A21 2.09440 -0.00681 0.00000 -0.03876 -0.03876 2.05564 A22 2.09440 0.00323 0.00000 0.01840 0.01840 2.11279 A23 2.09440 0.00370 0.00000 0.02107 0.02107 2.11546 A24 2.09440 -0.00693 0.00000 -0.03947 -0.03947 2.05493 D1 0.52360 0.00123 0.00000 0.05826 0.05804 0.58164 D2 2.61799 0.00319 0.00000 0.08180 0.08163 2.69963 D3 -1.57080 -0.00100 0.00000 0.03841 0.03861 -1.53219 D4 -2.61799 0.00086 0.00000 0.04498 0.04488 -2.57311 D5 -0.52360 0.00282 0.00000 0.06851 0.06848 -0.45512 D6 1.57080 -0.00137 0.00000 0.02513 0.02545 1.59625 D7 3.14159 0.00080 0.00000 0.02101 0.02110 -3.12049 D8 0.00000 0.00084 0.00000 0.02208 0.02218 0.02217 D9 0.00000 0.00043 0.00000 0.00772 0.00762 0.00762 D10 3.14159 0.00047 0.00000 0.00879 0.00869 -3.13290 D11 1.04720 0.00194 0.00000 0.05077 0.05060 1.09780 D12 3.14159 0.00180 0.00000 0.05135 0.05148 -3.09011 D13 -1.04720 -0.00066 0.00000 0.01928 0.01923 -1.02796 D14 -1.04720 0.00020 0.00000 0.02887 0.02866 -1.01854 D15 1.04720 0.00006 0.00000 0.02946 0.02954 1.07674 D16 3.14159 -0.00240 0.00000 -0.00261 -0.00271 3.13889 D17 3.14159 0.00253 0.00000 0.05856 0.05852 -3.08307 D18 -1.04720 0.00239 0.00000 0.05914 0.05941 -0.98779 D19 1.04720 -0.00007 0.00000 0.02707 0.02716 1.07436 D20 -0.52360 -0.00003 0.00000 -0.02799 -0.02840 -0.55200 D21 2.61799 -0.00009 0.00000 -0.03038 -0.03077 2.58723 D22 -2.61799 -0.00286 0.00000 -0.05018 -0.04986 -2.66786 D23 0.52360 -0.00292 0.00000 -0.05256 -0.05223 0.47137 D24 1.57080 0.00142 0.00000 -0.00506 -0.00500 1.56580 D25 -1.57080 0.00135 0.00000 -0.00745 -0.00736 -1.57816 D26 0.00000 -0.00039 0.00000 -0.00887 -0.00885 -0.00885 D27 3.14159 -0.00024 0.00000 -0.00527 -0.00526 3.13634 D28 3.14159 -0.00046 0.00000 -0.01126 -0.01127 3.13032 D29 0.00000 -0.00031 0.00000 -0.00766 -0.00768 -0.00768 Item Value Threshold Converged? Maximum Force 0.042770 0.000450 NO RMS Force 0.009152 0.000300 NO Maximum Displacement 0.258943 0.001800 NO RMS Displacement 0.065848 0.001200 NO Predicted change in Energy=-8.535249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.552092 -0.527352 -1.873710 2 6 0 1.412579 -0.690330 -0.626183 3 1 0 -0.465483 -0.864668 -1.807087 4 6 0 1.044760 -1.955435 0.200161 5 1 0 2.451910 -0.749923 -0.921602 6 1 0 1.283891 0.192773 -0.008108 7 6 0 1.276496 -3.249419 -0.570711 8 1 0 1.648248 -1.994468 1.098138 9 1 0 0.002659 -1.889315 0.496102 10 1 0 1.141852 -3.211365 -1.633906 11 6 0 0.983075 0.006969 -2.994625 12 1 0 0.336662 0.119691 -3.843524 13 1 0 1.996966 0.344551 -3.089868 14 6 0 1.628160 -4.380820 -0.001471 15 1 0 1.779408 -4.443331 1.059093 16 1 0 1.776921 -5.271735 -0.580474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524246 0.000000 3 H 1.074095 2.225320 0.000000 4 C 2.565752 1.555193 2.738550 0.000000 5 H 2.136669 1.082142 3.050973 2.166029 0.000000 6 H 2.129456 1.085564 2.723016 2.171488 1.757104 7 C 3.103581 2.563304 3.201587 1.523922 2.784277 8 H 3.490827 2.174764 3.766251 1.082628 2.504819 9 H 2.787979 2.164477 2.563931 1.085323 3.050725 10 H 2.758487 2.728446 2.849651 2.224992 2.877903 11 C 1.314419 2.506037 2.065991 3.749866 2.650997 12 H 2.084524 3.487838 2.399890 4.599884 3.710543 13 H 2.080124 2.735367 3.028431 4.125642 2.471077 14 C 4.417286 3.749194 4.472910 2.502699 3.835182 15 H 5.044058 4.130342 5.105032 2.732599 4.244605 16 H 5.067724 4.596096 5.094624 3.484723 4.584622 6 7 8 9 10 6 H 0.000000 7 C 3.487874 0.000000 8 H 2.478016 2.120886 0.000000 9 H 2.496172 2.147239 1.755410 0.000000 10 H 3.775123 1.072362 3.033371 2.753636 0.000000 11 C 3.007374 4.070076 4.604228 4.091734 3.497777 12 H 3.951329 4.790145 5.532626 4.793747 4.077582 13 H 3.166821 4.447678 4.809575 4.671894 3.936443 14 C 4.586537 1.314447 2.627588 3.016195 2.066147 15 H 4.783086 2.081972 2.452683 3.161770 3.029267 16 H 5.516478 2.083334 3.684395 3.968347 2.399615 11 12 13 14 15 11 C 0.000000 12 H 1.072933 0.000000 13 H 1.072850 1.837163 0.000000 14 C 5.350496 6.056727 5.657150 0.000000 15 H 6.072227 6.851155 6.339165 1.073116 0.000000 16 H 5.858586 6.464465 6.155334 1.072894 1.836964 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.621898 -0.074758 0.403171 2 6 0 -0.701315 0.892583 -0.331747 3 1 0 -1.435030 -0.218938 1.451013 4 6 0 0.750654 0.885692 0.225357 5 1 0 -0.679513 0.628337 -1.380904 6 1 0 -1.116776 1.891316 -0.240247 7 6 0 1.437901 -0.464320 0.059534 8 1 0 1.346225 1.624615 -0.295577 9 1 0 0.723357 1.153908 1.276662 10 1 0 0.813335 -1.334994 0.102020 11 6 0 -2.618113 -0.713524 -0.168870 12 1 0 -3.253799 -1.371678 0.391416 13 1 0 -2.821171 -0.593196 -1.215434 14 6 0 2.731095 -0.602340 -0.131178 15 1 0 3.376671 0.252989 -0.187941 16 1 0 3.176761 -1.572362 -0.238609 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5975013 1.6844120 1.5098504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3570834626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011765 0.002033 -0.001162 Ang= 1.37 deg. 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 canonical form, NReq=4722599. 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) = -231.688923494 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003554319 -0.002197283 0.004790564 2 6 -0.005121762 -0.004874632 -0.002747718 3 1 -0.002053279 0.000212657 0.002363873 4 6 0.002673830 -0.001276347 -0.007635039 5 1 0.001816267 0.001577293 0.000986354 6 1 0.000636259 -0.000979188 0.002287820 7 6 -0.000596951 0.005584346 0.002498079 8 1 -0.001431877 0.003024892 0.002254955 9 1 -0.000900659 0.000243096 0.000188227 10 1 -0.001826316 0.001606197 -0.002168145 11 6 -0.000875033 -0.001667590 0.000022971 12 1 0.001545559 0.001234122 -0.001091799 13 1 0.000763200 0.001026244 -0.003016762 14 6 0.000552644 0.000742536 -0.001604579 15 1 0.000968521 -0.002915265 0.000978965 16 1 0.000295278 -0.001341078 0.001892236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007635039 RMS 0.002468564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006458607 RMS 0.002010561 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.23D-03 DEPred=-8.54D-03 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 5.0454D-01 8.9117D-01 Trust test= 9.65D-01 RLast= 2.97D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00241 0.01244 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03984 0.05274 0.05298 0.09229 0.09345 Eigenvalues --- 0.12770 0.12864 0.14626 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.20791 0.22000 Eigenvalues --- 0.22006 0.23427 0.27860 0.28519 0.29446 Eigenvalues --- 0.36650 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37500 Eigenvalues --- 0.53929 0.60218 RFO step: Lambda=-2.83714430D-03 EMin= 2.33992170D-03 Quartic linear search produced a step of 0.03922. Iteration 1 RMS(Cart)= 0.12213027 RMS(Int)= 0.00671695 Iteration 2 RMS(Cart)= 0.00896404 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00003774 RMS(Int)= 0.00004141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88041 -0.00432 -0.00117 -0.01681 -0.01798 2.86243 R2 2.02975 0.00203 0.00030 0.00591 0.00621 2.03596 R3 2.48389 0.00420 -0.00302 0.00392 0.00090 2.48479 R4 2.93889 -0.00646 0.00113 -0.02145 -0.02032 2.91856 R5 2.04495 0.00139 0.00090 0.00495 0.00585 2.05080 R6 2.05142 0.00043 0.00115 0.00268 0.00383 2.05525 R7 2.87980 -0.00402 -0.00119 -0.01580 -0.01699 2.86281 R8 2.04587 0.00096 0.00094 0.00384 0.00478 2.05065 R9 2.05096 0.00093 0.00114 0.00401 0.00515 2.05611 R10 2.02647 0.00244 0.00018 0.00686 0.00703 2.03350 R11 2.48395 0.00406 -0.00302 0.00367 0.00065 2.48459 R12 2.02755 0.00006 0.00022 0.00045 0.00067 2.02822 R13 2.02739 0.00131 0.00021 0.00385 0.00406 2.03145 R14 2.02790 0.00127 0.00023 0.00377 0.00400 2.03190 R15 2.02748 0.00013 0.00021 0.00064 0.00086 2.02833 A1 2.03810 -0.00330 -0.00221 -0.02115 -0.02337 2.01473 A2 2.16076 0.00281 0.00260 0.01616 0.01874 2.17949 A3 2.08426 0.00049 -0.00040 0.00486 0.00444 2.08869 A4 1.96963 -0.00331 0.00231 -0.01073 -0.00841 1.96122 A5 1.90144 0.00172 -0.00036 0.01607 0.01567 1.91711 A6 1.88819 0.00230 -0.00088 0.01376 0.01278 1.90097 A7 1.90436 0.00091 -0.00025 0.00383 0.00359 1.90795 A8 1.90837 -0.00057 -0.00009 -0.01298 -0.01304 1.89532 A9 1.89029 -0.00099 -0.00080 -0.01001 -0.01093 1.87936 A10 1.96707 -0.00339 0.00221 -0.01107 -0.00886 1.95821 A11 1.91581 -0.00108 0.00020 -0.00982 -0.00961 1.90621 A12 1.89908 0.00132 -0.00045 -0.00082 -0.00134 1.89774 A13 1.87989 0.00370 -0.00121 0.03283 0.03161 1.91150 A14 1.91311 0.00056 0.00010 -0.00023 -0.00020 1.91292 A15 1.88731 -0.00105 -0.00091 -0.01090 -0.01194 1.87538 A16 2.04014 -0.00330 -0.00213 -0.02095 -0.02310 2.01704 A17 2.15614 0.00286 0.00242 0.01619 0.01859 2.17474 A18 2.08690 0.00044 -0.00029 0.00479 0.00447 2.09137 A19 2.11751 0.00100 0.00091 0.00737 0.00828 2.12579 A20 2.11004 0.00253 0.00061 0.01665 0.01726 2.12730 A21 2.05564 -0.00353 -0.00152 -0.02402 -0.02554 2.03009 A22 2.11279 0.00243 0.00072 0.01616 0.01688 2.12967 A23 2.11546 0.00113 0.00083 0.00814 0.00897 2.12443 A24 2.05493 -0.00357 -0.00155 -0.02429 -0.02584 2.02908 D1 0.58164 0.00055 0.00228 0.17869 0.18090 0.76254 D2 2.69963 0.00074 0.00320 0.18778 0.19090 2.89053 D3 -1.53219 0.00179 0.00151 0.19237 0.19392 -1.33827 D4 -2.57311 0.00039 0.00176 0.16695 0.16872 -2.40439 D5 -0.45512 0.00057 0.00269 0.17604 0.17871 -0.27640 D6 1.59625 0.00162 0.00100 0.18063 0.18174 1.77799 D7 -3.12049 0.00039 0.00083 0.01673 0.01761 -3.10288 D8 0.02217 0.00033 0.00087 0.01445 0.01538 0.03755 D9 0.00762 0.00020 0.00030 0.00450 0.00475 0.01237 D10 -3.13290 0.00013 0.00034 0.00223 0.00252 -3.13038 D11 1.09780 -0.00050 0.00198 0.02565 0.02761 1.12541 D12 -3.09011 0.00122 0.00202 0.05319 0.05517 -3.03494 D13 -1.02796 0.00010 0.00075 0.03383 0.03458 -0.99339 D14 -1.01854 -0.00113 0.00112 0.00962 0.01076 -1.00778 D15 1.07674 0.00058 0.00116 0.03717 0.03832 1.11506 D16 3.13889 -0.00053 -0.00011 0.01781 0.01772 -3.12658 D17 -3.08307 -0.00014 0.00230 0.02704 0.02936 -3.05371 D18 -0.98779 0.00158 0.00233 0.05459 0.05692 -0.93087 D19 1.07436 0.00046 0.00107 0.03523 0.03632 1.11068 D20 -0.55200 -0.00098 -0.00111 -0.12475 -0.12585 -0.67785 D21 2.58723 -0.00080 -0.00121 -0.11247 -0.11374 2.47349 D22 -2.66786 -0.00003 -0.00196 -0.12792 -0.12980 -2.79766 D23 0.47137 0.00016 -0.00205 -0.11564 -0.11769 0.35369 D24 1.56580 -0.00118 -0.00020 -0.13340 -0.13358 1.43222 D25 -1.57816 -0.00100 -0.00029 -0.12113 -0.12147 -1.69963 D26 -0.00885 -0.00019 -0.00035 -0.00998 -0.01038 -0.01923 D27 3.13634 -0.00033 -0.00021 -0.01452 -0.01477 3.12156 D28 3.13032 -0.00001 -0.00044 0.00257 0.00218 3.13250 D29 -0.00768 -0.00014 -0.00030 -0.00196 -0.00221 -0.00989 Item Value Threshold Converged? Maximum Force 0.006459 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.543275 0.001800 NO RMS Displacement 0.122131 0.001200 NO Predicted change in Energy=-1.886353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551834 -0.486130 -1.828916 2 6 0 1.391234 -0.680771 -0.583150 3 1 0 -0.505166 -0.654365 -1.705625 4 6 0 0.991435 -1.948726 0.202813 5 1 0 2.440921 -0.741099 -0.851963 6 1 0 1.265480 0.183249 0.065316 7 6 0 1.251511 -3.216250 -0.585074 8 1 0 1.546146 -1.980921 1.134920 9 1 0 -0.065323 -1.885427 0.454018 10 1 0 1.034926 -3.161438 -1.637710 11 6 0 1.019075 -0.110809 -2.999285 12 1 0 0.373407 0.045851 -3.842206 13 1 0 2.067923 0.057062 -3.164684 14 6 0 1.700143 -4.338439 -0.067298 15 1 0 1.935628 -4.430051 0.977824 16 1 0 1.851019 -5.215914 -0.666756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514731 0.000000 3 H 1.077382 2.203855 0.000000 4 C 2.541723 1.544437 2.749058 0.000000 5 H 2.141984 1.085239 3.068499 2.161464 0.000000 6 H 2.132012 1.087590 2.640647 2.153909 1.754275 7 C 3.080624 2.539327 3.302242 1.514933 2.759040 8 H 3.465167 2.160129 3.746508 1.085156 2.507088 9 H 2.747854 2.156032 2.524486 1.088049 3.048989 10 H 2.725290 2.718963 2.943112 2.204560 2.907277 11 C 1.314894 2.510193 2.071792 3.692172 2.651397 12 H 2.090019 3.490759 2.413954 4.552194 3.719605 13 H 2.092333 2.768866 3.042330 4.064732 2.474846 14 C 4.388871 3.706759 4.595639 2.507181 3.755703 15 H 5.034599 4.097574 5.235855 2.765704 4.148712 16 H 5.040769 4.559157 5.238185 3.488489 4.517328 6 7 8 9 10 6 H 0.000000 7 C 3.461184 0.000000 8 H 2.430321 2.138043 0.000000 9 H 2.490291 2.141227 1.752022 0.000000 10 H 3.760370 1.076084 3.056541 2.685903 0.000000 11 C 3.088522 3.940331 4.568017 4.031190 3.340730 12 H 4.010412 4.692684 5.500446 4.730736 3.947671 13 H 3.330575 4.246821 4.786671 4.628067 3.709106 14 C 4.544467 1.314789 2.650836 3.066905 2.072207 15 H 4.750190 2.093795 2.484877 3.279221 3.043298 16 H 5.479940 2.089196 3.715395 4.002580 2.414464 11 12 13 14 15 11 C 0.000000 12 H 1.073287 0.000000 13 H 1.074998 1.824979 0.000000 14 C 5.189726 5.935668 5.389758 0.000000 15 H 5.942502 6.760690 6.108360 1.075233 0.000000 16 H 5.674057 6.320838 5.838747 1.073348 1.824659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.635336 0.011061 0.386243 2 6 0 -0.685627 0.904324 -0.384823 3 1 0 -1.575187 0.088585 1.459148 4 6 0 0.736260 0.909733 0.218081 5 1 0 -0.635443 0.582122 -1.419913 6 1 0 -1.070852 1.921346 -0.373787 7 6 0 1.399992 -0.449277 0.131060 8 1 0 1.342492 1.643400 -0.303244 9 1 0 0.673133 1.219137 1.259299 10 1 0 0.756691 -1.292736 0.311887 11 6 0 -2.513846 -0.800935 -0.159492 12 1 0 -3.187918 -1.387243 0.435331 13 1 0 -2.597533 -0.913601 -1.225289 14 6 0 2.673402 -0.642772 -0.132867 15 1 0 3.345828 0.173471 -0.327073 16 1 0 3.099712 -1.627285 -0.165565 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0131793 1.7603036 1.5571542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2941331911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999469 0.032306 0.004285 -0.000795 Ang= 3.74 deg. 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 canonical form, NReq=4722782. 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) = -231.691039402 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100329 0.000517887 0.003458844 2 6 0.000918017 0.000296891 -0.002098178 3 1 -0.000114887 0.001124687 0.000334633 4 6 0.001133570 -0.002169118 0.000000302 5 1 -0.000486575 0.000942507 0.000280175 6 1 -0.000366098 -0.000375124 -0.000251475 7 6 -0.001595121 0.002459647 0.000004536 8 1 -0.001223843 -0.000371545 0.000119279 9 1 0.000221280 -0.000130014 -0.000612636 10 1 -0.000720843 -0.000127912 0.000434303 11 6 0.000992123 -0.000680567 -0.002060489 12 1 0.000048898 -0.000433799 -0.000237204 13 1 -0.000317018 0.000256719 0.000133024 14 6 0.001391272 -0.001243895 0.000751459 15 1 -0.000092496 -0.000040378 -0.000212754 16 1 0.000312051 -0.000025988 -0.000043820 ------------------------------------------------------------------- Cartesian Forces: Max 0.003458844 RMS 0.001002435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939208 RMS 0.000593403 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 Update second derivatives using D2CorX and points 2 3 DE= -2.12D-03 DEPred=-1.89D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.59D-01 DXNew= 8.4853D-01 1.6776D+00 Trust test= 1.12D+00 RLast= 5.59D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.00237 0.00241 0.01262 0.01295 Eigenvalues --- 0.02681 0.02681 0.02682 0.02751 0.03963 Eigenvalues --- 0.04001 0.05326 0.05340 0.09133 0.09590 Eigenvalues --- 0.12697 0.13068 0.15268 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16067 0.20780 0.21971 Eigenvalues --- 0.22002 0.23309 0.27333 0.28519 0.31902 Eigenvalues --- 0.37110 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37283 0.37781 Eigenvalues --- 0.53929 0.58842 RFO step: Lambda=-1.31422210D-03 EMin= 1.53720317D-03 Quartic linear search produced a step of 0.64471. Iteration 1 RMS(Cart)= 0.15176018 RMS(Int)= 0.02448762 Iteration 2 RMS(Cart)= 0.04413522 RMS(Int)= 0.00092885 Iteration 3 RMS(Cart)= 0.00138880 RMS(Int)= 0.00003721 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00003720 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86243 -0.00152 -0.01159 -0.00210 -0.01369 2.84873 R2 2.03596 -0.00002 0.00400 -0.00202 0.00199 2.03794 R3 2.48479 0.00194 0.00058 0.00360 0.00417 2.48896 R4 2.91856 0.00173 -0.01310 0.01579 0.00268 2.92125 R5 2.05080 -0.00059 0.00377 -0.00383 -0.00005 2.05075 R6 2.05525 -0.00041 0.00247 -0.00234 0.00013 2.05537 R7 2.86281 -0.00146 -0.01095 -0.00214 -0.01309 2.84971 R8 2.05065 -0.00051 0.00308 -0.00315 -0.00007 2.05058 R9 2.05611 -0.00036 0.00332 -0.00263 0.00069 2.05681 R10 2.03350 -0.00029 0.00454 -0.00334 0.00119 2.03470 R11 2.48459 0.00186 0.00042 0.00348 0.00389 2.48848 R12 2.02822 0.00009 0.00043 0.00022 0.00066 2.02888 R13 2.03145 -0.00029 0.00262 -0.00236 0.00026 2.03171 R14 2.03190 -0.00022 0.00258 -0.00208 0.00050 2.03240 R15 2.02833 0.00009 0.00055 0.00015 0.00070 2.02903 A1 2.01473 -0.00019 -0.01507 0.00575 -0.00946 2.00527 A2 2.17949 0.00028 0.01208 -0.00323 0.00872 2.18821 A3 2.08869 -0.00008 0.00286 -0.00172 0.00101 2.08970 A4 1.96122 -0.00040 -0.00542 0.00153 -0.00390 1.95732 A5 1.91711 0.00030 0.01010 -0.00189 0.00820 1.92530 A6 1.90097 -0.00030 0.00824 -0.01068 -0.00250 1.89848 A7 1.90795 0.00009 0.00231 0.00109 0.00341 1.91136 A8 1.89532 0.00051 -0.00841 0.00909 0.00069 1.89601 A9 1.87936 -0.00020 -0.00705 0.00093 -0.00618 1.87317 A10 1.95821 -0.00029 -0.00571 0.00260 -0.00312 1.95510 A11 1.90621 0.00036 -0.00619 0.00926 0.00306 1.90927 A12 1.89774 0.00028 -0.00086 0.00252 0.00162 1.89936 A13 1.91150 0.00003 0.02038 -0.01033 0.01005 1.92155 A14 1.91292 -0.00015 -0.00013 -0.00412 -0.00427 1.90865 A15 1.87538 -0.00023 -0.00770 0.00010 -0.00765 1.86772 A16 2.01704 -0.00022 -0.01489 0.00521 -0.00976 2.00728 A17 2.17474 0.00017 0.01199 -0.00408 0.00784 2.18257 A18 2.09137 0.00005 0.00288 -0.00090 0.00191 2.09329 A19 2.12579 0.00009 0.00534 -0.00159 0.00374 2.12953 A20 2.12730 -0.00005 0.01113 -0.00599 0.00513 2.13243 A21 2.03009 -0.00004 -0.01647 0.00760 -0.00888 2.02122 A22 2.12967 0.00001 0.01088 -0.00528 0.00559 2.13526 A23 2.12443 0.00007 0.00578 -0.00203 0.00374 2.12817 A24 2.02908 -0.00008 -0.01666 0.00732 -0.00935 2.01974 D1 0.76254 0.00064 0.11663 0.13527 0.25190 1.01444 D2 2.89053 0.00070 0.12308 0.13636 0.25942 -3.13323 D3 -1.33827 0.00045 0.12503 0.13012 0.25519 -1.08308 D4 -2.40439 0.00095 0.10877 0.17258 0.28133 -2.12306 D5 -0.27640 0.00101 0.11522 0.17367 0.28886 0.01246 D6 1.77799 0.00077 0.11717 0.16743 0.28462 2.06261 D7 -3.10288 -0.00058 0.01135 -0.04466 -0.03332 -3.13620 D8 0.03755 -0.00044 0.00991 -0.03649 -0.02659 0.01097 D9 0.01237 -0.00025 0.00306 -0.00578 -0.00270 0.00967 D10 -3.13038 -0.00011 0.00162 0.00240 0.00403 -3.12635 D11 1.12541 0.00019 0.01780 0.02526 0.04305 1.16846 D12 -3.03494 0.00029 0.03557 0.02033 0.05587 -2.97907 D13 -0.99339 0.00037 0.02229 0.02704 0.04932 -0.94406 D14 -1.00778 0.00000 0.00694 0.02587 0.03282 -0.97496 D15 1.11506 0.00010 0.02470 0.02094 0.04563 1.16069 D16 -3.12658 0.00019 0.01143 0.02765 0.03909 -3.08749 D17 -3.05371 -0.00010 0.01893 0.01899 0.03794 -3.01577 D18 -0.93087 0.00000 0.03670 0.01406 0.05075 -0.88012 D19 1.11068 0.00008 0.02342 0.02077 0.04421 1.15489 D20 -0.67785 -0.00038 -0.08114 -0.11224 -0.19338 -0.87123 D21 2.47349 -0.00061 -0.07333 -0.14076 -0.21409 2.25940 D22 -2.79766 -0.00067 -0.08368 -0.11854 -0.20222 -2.99987 D23 0.35369 -0.00090 -0.07587 -0.14706 -0.22292 0.13076 D24 1.43222 -0.00032 -0.08612 -0.11017 -0.19630 1.23592 D25 -1.69963 -0.00055 -0.07831 -0.13869 -0.21701 -1.91663 D26 -0.01923 0.00017 -0.00669 0.01884 0.01215 -0.00708 D27 3.12156 0.00037 -0.00952 0.03085 0.02133 -3.14029 D28 3.13250 -0.00007 0.00141 -0.01085 -0.00945 3.12305 D29 -0.00989 0.00014 -0.00143 0.00117 -0.00026 -0.01015 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.837236 0.001800 NO RMS Displacement 0.185697 0.001200 NO Predicted change in Energy=-1.534291D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.562636 -0.392138 -1.767596 2 6 0 1.366293 -0.664392 -0.521592 3 1 0 -0.499440 -0.291564 -1.609808 4 6 0 0.904340 -1.950919 0.200293 5 1 0 2.421239 -0.743398 -0.763520 6 1 0 1.252178 0.176147 0.159193 7 6 0 1.191964 -3.188922 -0.611307 8 1 0 1.392967 -2.016920 1.166921 9 1 0 -0.165585 -1.883276 0.388268 10 1 0 0.860318 -3.149385 -1.634912 11 6 0 1.055926 -0.279161 -2.983598 12 1 0 0.432376 -0.079322 -3.834446 13 1 0 2.106090 -0.385984 -3.187699 14 6 0 1.808928 -4.261777 -0.161386 15 1 0 2.171103 -4.336158 0.848560 16 1 0 1.988860 -5.117006 -0.785148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507485 0.000000 3 H 1.078434 2.191843 0.000000 4 C 2.533604 1.545856 2.828520 0.000000 5 H 2.141485 1.085211 3.074204 2.165185 0.000000 6 H 2.123895 1.087656 2.533039 2.155711 1.750333 7 C 3.091126 2.532132 3.500362 1.508003 2.741327 8 H 3.455540 2.163590 3.777338 1.085119 2.530969 9 H 2.720579 2.158744 2.576299 1.088416 3.052474 10 H 2.776442 2.769599 3.164919 2.192312 2.997427 11 C 1.317102 2.511215 2.075238 3.599293 2.647328 12 H 2.094443 3.491347 2.421227 4.472666 3.718489 13 H 2.097374 2.780815 3.047530 3.920678 2.470568 14 C 4.371186 3.642370 4.815505 2.507819 3.621668 15 H 4.998674 4.000863 5.434530 2.777464 3.945795 16 H 5.032266 4.503646 5.491502 3.488751 4.394981 6 7 8 9 10 6 H 0.000000 7 C 3.452678 0.000000 8 H 2.417619 2.139179 0.000000 9 H 2.510727 2.132323 1.747354 0.000000 10 H 3.798885 1.076716 3.068625 2.597839 0.000000 11 C 3.181659 3.756724 4.512229 3.928709 3.177326 12 H 4.084911 4.542599 5.448917 4.630672 3.800838 13 H 3.499549 3.915339 4.704382 4.493321 3.405800 14 C 4.484185 1.316849 2.641365 3.139759 2.075706 15 H 4.656237 2.099066 2.466924 3.418861 3.048643 16 H 5.426965 2.093507 3.711630 4.059008 2.422238 11 12 13 14 15 11 C 0.000000 12 H 1.073635 0.000000 13 H 1.075134 1.820341 0.000000 14 C 4.938939 5.734038 4.926322 0.000000 15 H 5.691070 6.563107 5.647963 1.075497 0.000000 16 H 5.395210 6.090904 5.307406 1.073718 1.819873 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683550 0.113375 0.321218 2 6 0 -0.672066 0.917930 -0.454736 3 1 0 -1.852135 0.449559 1.331950 4 6 0 0.709620 0.941013 0.238144 5 1 0 -0.566991 0.522334 -1.459795 6 1 0 -1.032667 1.940089 -0.545037 7 6 0 1.360431 -0.419296 0.247030 8 1 0 1.351787 1.658311 -0.262444 9 1 0 0.583207 1.287161 1.262278 10 1 0 0.735112 -1.220755 0.601937 11 6 0 -2.341276 -0.931284 -0.137958 12 1 0 -3.055421 -1.462958 0.462052 13 1 0 -2.193785 -1.308265 -1.133972 14 6 0 2.590822 -0.671635 -0.148639 15 1 0 3.242848 0.096142 -0.525568 16 1 0 3.004164 -1.662239 -0.121756 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2824848 1.8768839 1.6236151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2632385648 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.035052 0.007906 -0.005793 Ang= 4.17 deg. 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 canonical form, NReq=4722958. 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) = -231.692401985 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001370163 -0.000162366 -0.001281635 2 6 0.003227709 0.003063615 -0.000389952 3 1 0.000689572 0.000750429 -0.000650498 4 6 -0.001350087 -0.001865764 0.002981653 5 1 -0.000824671 -0.000435032 -0.000143918 6 1 -0.000461157 -0.000562400 0.000119180 7 6 0.000638842 -0.000854621 -0.001393856 8 1 0.000188226 -0.000635090 -0.000569774 9 1 0.000263309 0.000507257 -0.000739935 10 1 -0.000199875 -0.000944654 0.001034519 11 6 0.000247066 -0.000877026 -0.000433843 12 1 -0.000652832 -0.000019559 0.000550395 13 1 -0.000129202 0.000426023 0.001254524 14 6 0.001104252 0.000342265 0.000309535 15 1 -0.000881695 0.000830680 -0.000076933 16 1 -0.000489294 0.000436242 -0.000569463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227709 RMS 0.001065484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490060 RMS 0.000663719 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 3 4 DE= -1.36D-03 DEPred=-1.53D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 8.49D-01 DXNew= 1.4270D+00 2.5471D+00 Trust test= 8.88D-01 RLast= 8.49D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00174 0.00240 0.00257 0.01268 0.01336 Eigenvalues --- 0.02681 0.02682 0.02699 0.02748 0.03983 Eigenvalues --- 0.04013 0.05326 0.05390 0.09118 0.09658 Eigenvalues --- 0.12754 0.13052 0.15760 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16117 0.21060 0.21953 Eigenvalues --- 0.22009 0.23244 0.27421 0.28530 0.31627 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37722 Eigenvalues --- 0.53929 0.60016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.68995639D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28607 -0.28607 Iteration 1 RMS(Cart)= 0.09367982 RMS(Int)= 0.00379629 Iteration 2 RMS(Cart)= 0.00510210 RMS(Int)= 0.00002969 Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00002829 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84873 0.00113 -0.00392 0.00589 0.00197 2.85071 R2 2.03794 -0.00070 0.00057 -0.00214 -0.00158 2.03637 R3 2.48896 -0.00151 0.00119 -0.00293 -0.00174 2.48723 R4 2.92125 0.00249 0.00077 0.00763 0.00840 2.92965 R5 2.05075 -0.00074 -0.00002 -0.00218 -0.00220 2.04855 R6 2.05537 -0.00031 0.00004 -0.00111 -0.00108 2.05430 R7 2.84971 0.00056 -0.00375 0.00335 -0.00040 2.84931 R8 2.05058 -0.00038 -0.00002 -0.00111 -0.00113 2.04945 R9 2.05681 -0.00036 0.00020 -0.00119 -0.00099 2.05581 R10 2.03470 -0.00096 0.00034 -0.00270 -0.00236 2.03234 R11 2.48848 -0.00155 0.00111 -0.00302 -0.00190 2.48658 R12 2.02888 -0.00006 0.00019 -0.00034 -0.00015 2.02872 R13 2.03171 -0.00041 0.00007 -0.00103 -0.00095 2.03076 R14 2.03240 -0.00043 0.00014 -0.00116 -0.00101 2.03138 R15 2.02903 -0.00010 0.00020 -0.00046 -0.00026 2.02878 A1 2.00527 0.00115 -0.00270 0.00796 0.00520 2.01047 A2 2.18821 -0.00095 0.00249 -0.00589 -0.00346 2.18475 A3 2.08970 -0.00020 0.00029 -0.00200 -0.00177 2.08793 A4 1.95732 -0.00010 -0.00111 -0.00356 -0.00468 1.95264 A5 1.92530 0.00001 0.00234 -0.00100 0.00132 1.92663 A6 1.89848 0.00020 -0.00071 0.00550 0.00477 1.90325 A7 1.91136 -0.00022 0.00098 -0.00447 -0.00350 1.90785 A8 1.89601 -0.00022 0.00020 -0.00383 -0.00363 1.89238 A9 1.87317 0.00035 -0.00177 0.00793 0.00615 1.87932 A10 1.95510 0.00022 -0.00089 -0.00178 -0.00268 1.95241 A11 1.90927 0.00021 0.00088 -0.00174 -0.00088 1.90838 A12 1.89936 -0.00045 0.00046 -0.00260 -0.00214 1.89722 A13 1.92155 -0.00065 0.00288 -0.00696 -0.00409 1.91746 A14 1.90865 0.00031 -0.00122 0.00571 0.00449 1.91314 A15 1.86772 0.00038 -0.00219 0.00789 0.00571 1.87343 A16 2.00728 0.00131 -0.00279 0.00892 0.00608 2.01336 A17 2.18257 -0.00131 0.00224 -0.00775 -0.00556 2.17701 A18 2.09329 0.00000 0.00055 -0.00098 -0.00048 2.09281 A19 2.12953 -0.00039 0.00107 -0.00311 -0.00211 2.12742 A20 2.13243 -0.00095 0.00147 -0.00661 -0.00521 2.12722 A21 2.02122 0.00134 -0.00254 0.00982 0.00721 2.02843 A22 2.13526 -0.00084 0.00160 -0.00592 -0.00439 2.13087 A23 2.12817 -0.00045 0.00107 -0.00344 -0.00243 2.12573 A24 2.01974 0.00129 -0.00267 0.00952 0.00678 2.02652 D1 1.01444 0.00027 0.07206 0.03364 0.10572 1.12015 D2 -3.13323 -0.00008 0.07421 0.02470 0.09893 -3.03431 D3 -1.08308 0.00047 0.07300 0.03700 0.11003 -0.97305 D4 -2.12306 0.00014 0.08048 0.01250 0.09296 -2.03010 D5 0.01246 -0.00021 0.08263 0.00356 0.08616 0.09862 D6 2.06261 0.00034 0.08142 0.01585 0.09726 2.15987 D7 -3.13620 0.00005 -0.00953 0.01508 0.00552 -3.13068 D8 0.01097 -0.00043 -0.00761 -0.00938 -0.01701 -0.00604 D9 0.00967 -0.00009 -0.00077 -0.00704 -0.00778 0.00189 D10 -3.12635 -0.00056 0.00115 -0.03149 -0.03031 3.12653 D11 1.16846 0.00021 0.01232 0.01607 0.02839 1.19685 D12 -2.97907 -0.00033 0.01598 0.00480 0.02079 -2.95829 D13 -0.94406 -0.00002 0.01411 0.01181 0.02592 -0.91814 D14 -0.97496 0.00042 0.00939 0.02297 0.03235 -0.94261 D15 1.16069 -0.00011 0.01305 0.01170 0.02475 1.18544 D16 -3.08749 0.00020 0.01118 0.01871 0.02989 -3.05760 D17 -3.01577 0.00024 0.01085 0.01815 0.02900 -2.98677 D18 -0.88012 -0.00029 0.01452 0.00688 0.02140 -0.85872 D19 1.15489 0.00002 0.01265 0.01389 0.02653 1.18142 D20 -0.87123 -0.00029 -0.05532 -0.11415 -0.16948 -1.04071 D21 2.25940 -0.00016 -0.06125 -0.09393 -0.15515 2.10425 D22 -2.99987 -0.00025 -0.05785 -0.10580 -0.16367 3.11964 D23 0.13076 -0.00012 -0.06377 -0.08558 -0.14935 -0.01858 D24 1.23592 -0.00051 -0.05615 -0.11470 -0.17087 1.06505 D25 -1.91663 -0.00038 -0.06208 -0.09448 -0.15654 -2.07318 D26 -0.00708 0.00029 0.00348 0.00624 0.00974 0.00266 D27 -3.14029 -0.00016 0.00610 -0.01782 -0.01169 3.13121 D28 3.12305 0.00044 -0.00270 0.02744 0.02471 -3.13542 D29 -0.01015 -0.00001 -0.00008 0.00338 0.00328 -0.00687 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.309894 0.001800 NO RMS Displacement 0.093558 0.001200 NO Predicted change in Energy=-2.699257D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.578006 -0.359249 -1.750760 2 6 0 1.361744 -0.671360 -0.500160 3 1 0 -0.463339 -0.130441 -1.594330 4 6 0 0.850950 -1.959295 0.195363 5 1 0 2.414749 -0.782835 -0.732352 6 1 0 1.263243 0.157437 0.196368 7 6 0 1.148601 -3.192957 -0.618835 8 1 0 1.309249 -2.044632 1.174580 9 1 0 -0.222833 -1.871745 0.346459 10 1 0 0.715954 -3.210547 -1.603281 11 6 0 1.072134 -0.341069 -2.970533 12 1 0 0.466758 -0.101758 -3.824212 13 1 0 2.107888 -0.549973 -3.166497 14 6 0 1.876184 -4.207708 -0.203691 15 1 0 2.320329 -4.229380 0.774985 16 1 0 2.050577 -5.068665 -0.820879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508529 0.000000 3 H 1.077600 2.195616 0.000000 4 C 2.534174 1.550303 2.876641 0.000000 5 H 2.142477 1.084048 3.074413 2.165683 0.000000 6 H 2.127868 1.087087 2.504108 2.156511 1.752883 7 C 3.104309 2.533371 3.595685 1.507792 2.724832 8 H 3.454395 2.166422 3.804347 1.084521 2.539813 9 H 2.706901 2.160688 2.618519 1.087890 3.050639 10 H 2.858441 2.842779 3.298161 2.195217 3.088399 11 C 1.316184 2.509126 2.072673 3.562370 2.647118 12 H 2.092339 3.489237 2.416253 4.444663 3.717276 13 H 2.093138 2.771430 3.042848 3.855929 2.464438 14 C 4.346186 3.585847 4.902179 2.503141 3.507035 15 H 4.938926 3.899280 5.492155 2.765560 3.762931 16 H 5.021130 4.462471 5.595003 3.484256 4.302185 6 7 8 9 10 6 H 0.000000 7 C 3.450050 0.000000 8 H 2.410004 2.135602 0.000000 9 H 2.519628 2.135000 1.750129 0.000000 10 H 3.857665 1.075466 3.070483 2.544642 0.000000 11 C 3.211588 3.697242 4.487796 3.875867 3.198461 12 H 4.106901 4.504982 5.428855 4.582891 3.828734 13 H 3.538746 3.794230 4.660126 4.418167 3.385229 14 C 4.426086 1.315843 2.626775 3.188301 2.073479 15 H 4.549329 2.095198 2.440304 3.494246 3.044370 16 H 5.382084 2.091091 3.698134 4.092844 2.417845 11 12 13 14 15 11 C 0.000000 12 H 1.073553 0.000000 13 H 1.074630 1.823950 0.000000 14 C 4.822117 5.652741 4.712847 0.000000 15 H 5.541287 6.451791 5.396151 1.074961 0.000000 16 H 5.284746 6.016533 5.091541 1.073583 1.823169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.702283 0.139138 0.280382 2 6 0 -0.657894 0.913338 -0.484815 3 1 0 -1.986005 0.565325 1.228585 4 6 0 0.697189 0.954245 0.267192 5 1 0 -0.509915 0.478887 -1.466912 6 1 0 -1.004409 1.934238 -0.624279 7 6 0 1.354307 -0.401998 0.314499 8 1 0 1.355933 1.666141 -0.218037 9 1 0 0.523452 1.311400 1.279991 10 1 0 0.783233 -1.173834 0.799029 11 6 0 -2.271285 -0.974996 -0.128619 12 1 0 -3.017924 -1.478312 0.455949 13 1 0 -2.025773 -1.423985 -1.073586 14 6 0 2.541362 -0.677658 -0.181841 15 1 0 3.144194 0.067806 -0.668069 16 1 0 2.968844 -1.660085 -0.113460 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0254176 1.9285765 1.6586717 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6819651003 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.011827 0.003379 -0.002956 Ang= 1.45 deg. 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 canonical form, NReq=4722958. 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) = -231.692602748 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000404615 0.001408624 0.000141636 2 6 0.000898342 0.001083408 -0.000065607 3 1 0.000043315 -0.000740840 -0.000183810 4 6 -0.000160321 -0.000674049 0.001302098 5 1 -0.000326285 -0.000308583 -0.000126709 6 1 -0.000195599 -0.000014704 -0.000333045 7 6 -0.001997457 -0.000383088 -0.000244247 8 1 0.000316352 -0.000229351 -0.000168260 9 1 0.000427798 -0.000027995 -0.000237083 10 1 0.000704774 0.000103157 -0.000104161 11 6 0.000633783 0.000805144 -0.000514351 12 1 -0.000261539 -0.000461450 0.000118038 13 1 -0.000132681 -0.000456948 0.000246644 14 6 0.000039938 -0.000861537 0.000603941 15 1 0.000001244 0.000376651 -0.000089894 16 1 0.000412950 0.000381561 -0.000345188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001997457 RMS 0.000577467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001497854 RMS 0.000332425 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 4 5 DE= -2.01D-04 DEPred=-2.70D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 4.73D-01 DXNew= 2.4000D+00 1.4178D+00 Trust test= 7.44D-01 RLast= 4.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00184 0.00244 0.00263 0.01265 0.01534 Eigenvalues --- 0.02670 0.02682 0.02699 0.03168 0.04000 Eigenvalues --- 0.04071 0.05294 0.05351 0.09063 0.09611 Eigenvalues --- 0.12706 0.13013 0.14949 0.15998 0.16000 Eigenvalues --- 0.16000 0.16009 0.16036 0.20666 0.21970 Eigenvalues --- 0.21985 0.23187 0.27374 0.28516 0.30883 Eigenvalues --- 0.36859 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37250 0.37604 Eigenvalues --- 0.53932 0.59810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74486867D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75839 0.28811 -0.04650 Iteration 1 RMS(Cart)= 0.01520192 RMS(Int)= 0.00011109 Iteration 2 RMS(Cart)= 0.00014089 RMS(Int)= 0.00002752 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85071 0.00034 -0.00111 0.00310 0.00199 2.85270 R2 2.03637 -0.00023 0.00047 -0.00116 -0.00068 2.03569 R3 2.48723 0.00023 0.00061 -0.00058 0.00003 2.48726 R4 2.92965 0.00150 -0.00191 0.00594 0.00404 2.93368 R5 2.04855 -0.00026 0.00053 -0.00124 -0.00071 2.04785 R6 2.05430 -0.00021 0.00027 -0.00083 -0.00057 2.05373 R7 2.84931 0.00024 -0.00051 0.00191 0.00140 2.85072 R8 2.04945 0.00000 0.00027 -0.00035 -0.00008 2.04937 R9 2.05581 -0.00046 0.00027 -0.00134 -0.00107 2.05474 R10 2.03234 -0.00019 0.00063 -0.00122 -0.00060 2.03174 R11 2.48658 0.00038 0.00064 -0.00039 0.00025 2.48683 R12 2.02872 -0.00005 0.00007 -0.00025 -0.00018 2.02854 R13 2.03076 -0.00008 0.00024 -0.00045 -0.00021 2.03055 R14 2.03138 -0.00009 0.00027 -0.00052 -0.00025 2.03113 R15 2.02878 -0.00004 0.00009 -0.00027 -0.00018 2.02860 A1 2.01047 0.00031 -0.00170 0.00391 0.00215 2.01262 A2 2.18475 -0.00045 0.00124 -0.00365 -0.00247 2.18228 A3 2.08793 0.00015 0.00047 -0.00013 0.00028 2.08821 A4 1.95264 0.00017 0.00095 -0.00159 -0.00064 1.95200 A5 1.92663 -0.00013 0.00006 -0.00185 -0.00179 1.92484 A6 1.90325 -0.00016 -0.00127 0.00238 0.00111 1.90436 A7 1.90785 -0.00018 0.00101 -0.00328 -0.00228 1.90558 A8 1.89238 0.00012 0.00091 -0.00030 0.00060 1.89298 A9 1.87932 0.00019 -0.00177 0.00497 0.00320 1.88252 A10 1.95241 0.00002 0.00050 -0.00145 -0.00095 1.95147 A11 1.90838 0.00013 0.00036 -0.00004 0.00032 1.90871 A12 1.89722 -0.00010 0.00059 -0.00182 -0.00123 1.89599 A13 1.91746 -0.00016 0.00146 -0.00273 -0.00127 1.91619 A14 1.91314 -0.00005 -0.00128 0.00137 0.00009 1.91322 A15 1.87343 0.00016 -0.00173 0.00495 0.00322 1.87664 A16 2.01336 0.00052 -0.00192 0.00515 0.00312 2.01648 A17 2.17701 -0.00060 0.00171 -0.00486 -0.00326 2.17375 A18 2.09281 0.00009 0.00020 -0.00022 -0.00012 2.09268 A19 2.12742 -0.00010 0.00068 -0.00156 -0.00090 2.12651 A20 2.12722 -0.00023 0.00150 -0.00318 -0.00171 2.12551 A21 2.02843 0.00034 -0.00216 0.00491 0.00273 2.03116 A22 2.13087 -0.00031 0.00132 -0.00336 -0.00205 2.12881 A23 2.12573 -0.00003 0.00076 -0.00130 -0.00056 2.12518 A24 2.02652 0.00034 -0.00207 0.00476 0.00267 2.02919 D1 1.12015 -0.00018 -0.01383 -0.00680 -0.02063 1.09952 D2 -3.03431 -0.00038 -0.01184 -0.01339 -0.02524 -3.05954 D3 -0.97305 -0.00033 -0.01472 -0.00699 -0.02172 -0.99477 D4 -2.03010 0.00028 -0.00938 0.01040 0.00103 -2.02907 D5 0.09862 0.00007 -0.00739 0.00381 -0.00357 0.09505 D6 2.15987 0.00012 -0.01026 0.01021 -0.00005 2.15982 D7 -3.13068 -0.00066 -0.00288 -0.01819 -0.02107 3.13143 D8 -0.00604 0.00015 0.00287 -0.00498 -0.00210 -0.00814 D9 0.00189 -0.00019 0.00175 -0.00027 0.00148 0.00336 D10 3.12653 0.00062 0.00751 0.01294 0.02044 -3.13621 D11 1.19685 -0.00012 -0.00486 -0.01161 -0.01646 1.18039 D12 -2.95829 -0.00022 -0.00242 -0.01605 -0.01847 -2.97676 D13 -0.91814 -0.00001 -0.00397 -0.01117 -0.01514 -0.93328 D14 -0.94261 0.00005 -0.00629 -0.00589 -0.01218 -0.95478 D15 1.18544 -0.00004 -0.00386 -0.01033 -0.01419 1.17126 D16 -3.05760 0.00016 -0.00540 -0.00545 -0.01085 -3.06845 D17 -2.98677 -0.00014 -0.00524 -0.00984 -0.01508 -3.00185 D18 -0.85872 -0.00023 -0.00281 -0.01428 -0.01709 -0.87581 D19 1.18142 -0.00003 -0.00436 -0.00940 -0.01376 1.16767 D20 -1.04071 0.00041 0.03195 -0.01441 0.01755 -1.02316 D21 2.10425 -0.00014 0.02753 -0.03824 -0.01073 2.09352 D22 3.11964 0.00034 0.03014 -0.01150 0.01865 3.13829 D23 -0.01858 -0.00021 0.02572 -0.03533 -0.00962 -0.02821 D24 1.06505 0.00026 0.03215 -0.01673 0.01544 1.08049 D25 -2.07318 -0.00028 0.02773 -0.04056 -0.01284 -2.08601 D26 0.00266 0.00012 -0.00179 0.01372 0.01192 0.01457 D27 3.13121 0.00083 0.00382 0.02430 0.02810 -3.12388 D28 -3.13542 -0.00046 -0.00641 -0.01113 -0.01752 3.13024 D29 -0.00687 0.00026 -0.00081 -0.00055 -0.00134 -0.00821 Item Value Threshold Converged? Maximum Force 0.001498 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.056188 0.001800 NO RMS Displacement 0.015248 0.001200 NO Predicted change in Energy=-6.944572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579776 -0.361022 -1.749832 2 6 0 1.361221 -0.667449 -0.495126 3 1 0 -0.466750 -0.153148 -1.601459 4 6 0 0.849779 -1.955955 0.203618 5 1 0 2.413718 -0.781710 -0.726521 6 1 0 1.260691 0.163185 0.198452 7 6 0 1.132586 -3.189073 -0.618033 8 1 0 1.319224 -2.047644 1.176918 9 1 0 -0.221494 -1.862116 0.364367 10 1 0 0.705084 -3.196802 -1.604507 11 6 0 1.079948 -0.347831 -2.967221 12 1 0 0.473661 -0.131491 -3.826243 13 1 0 2.117445 -0.554954 -3.155093 14 6 0 1.869359 -4.201998 -0.214381 15 1 0 2.321100 -4.224260 0.760653 16 1 0 2.054845 -5.051908 -0.843369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509582 0.000000 3 H 1.077239 2.197715 0.000000 4 C 2.536272 1.552439 2.870830 0.000000 5 H 2.141841 1.083674 3.075337 2.165621 0.000000 6 H 2.129376 1.086788 2.514715 2.158617 1.754387 7 C 3.095875 2.534950 3.569572 1.508533 2.729188 8 H 3.457939 2.168510 3.807650 1.084481 2.534479 9 H 2.713882 2.161237 2.616332 1.087323 3.049861 10 H 2.842265 2.838815 3.261447 2.197716 3.085929 11 C 1.316200 2.508490 2.072554 3.562761 2.643469 12 H 2.091753 3.488747 2.415473 4.439585 3.714147 13 H 2.092079 2.767663 3.041922 3.853664 2.457063 14 C 4.332866 3.581908 4.875918 2.501795 3.500997 15 H 4.925378 3.892205 5.470432 2.760486 3.751188 16 H 5.000191 4.452625 5.561563 3.483287 4.286844 6 7 8 9 10 6 H 0.000000 7 C 3.452636 0.000000 8 H 2.418386 2.135309 0.000000 9 H 2.515202 2.135289 1.751706 0.000000 10 H 3.853423 1.075150 3.071491 2.552724 0.000000 11 C 3.211742 3.687020 4.485589 3.884108 3.180275 12 H 4.111498 4.480581 5.423859 4.586886 3.792862 13 H 3.534970 3.787507 4.650979 4.423337 3.373195 14 C 4.426706 1.315973 2.622899 3.190872 2.073259 15 H 4.548650 2.094028 2.432013 3.493072 3.043214 16 H 5.377105 2.090811 3.694360 4.100624 2.417147 11 12 13 14 15 11 C 0.000000 12 H 1.073456 0.000000 13 H 1.074522 1.825319 0.000000 14 C 4.801656 5.618056 4.691510 0.000000 15 H 5.519439 6.418988 5.370135 1.074828 0.000000 16 H 5.252572 5.967259 5.056737 1.073489 1.824494 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.698722 0.137952 0.281658 2 6 0 -0.658650 0.918990 -0.484545 3 1 0 -1.967617 0.547086 1.241214 4 6 0 0.700202 0.961094 0.264998 5 1 0 -0.510451 0.484709 -1.466271 6 1 0 -1.008353 1.938944 -0.620596 7 6 0 1.349923 -0.399057 0.324380 8 1 0 1.362287 1.662969 -0.230092 9 1 0 0.529129 1.328352 1.274020 10 1 0 0.771075 -1.168730 0.802382 11 6 0 -2.262816 -0.977011 -0.131909 12 1 0 -2.992112 -1.496253 0.460393 13 1 0 -2.016654 -1.417825 -1.080425 14 6 0 2.529696 -0.685347 -0.183517 15 1 0 3.131665 0.055534 -0.677465 16 1 0 2.943238 -1.674512 -0.129548 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9605442 1.9414714 1.6660453 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7723559769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000087 -0.000300 0.000277 Ang= -0.05 deg. 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 canonical form, NReq=4722985. 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) = -231.692651966 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200953 -0.000468138 0.000381071 2 6 0.000238268 0.000511220 -0.000268835 3 1 0.000035359 0.000173756 0.000093279 4 6 -0.000830270 -0.000583052 0.000303917 5 1 -0.000032312 -0.000001656 -0.000038396 6 1 -0.000012619 -0.000042398 -0.000083786 7 6 0.000485632 0.000724602 -0.000460918 8 1 0.000047511 -0.000013307 -0.000132283 9 1 0.000096762 0.000120422 0.000146209 10 1 -0.000183082 -0.000097191 0.000166586 11 6 0.000170994 -0.000266310 -0.000350305 12 1 0.000051229 0.000193668 0.000009861 13 1 0.000000732 0.000177766 0.000014394 14 6 0.000408540 -0.000250554 0.000078704 15 1 -0.000118387 -0.000062821 0.000039613 16 1 -0.000157405 -0.000116008 0.000100891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000830270 RMS 0.000276752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472062 RMS 0.000133907 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 4 5 6 DE= -4.92D-05 DEPred=-6.94D-05 R= 7.09D-01 TightC=F SS= 1.41D+00 RLast= 8.40D-02 DXNew= 2.4000D+00 2.5199D-01 Trust test= 7.09D-01 RLast= 8.40D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00244 0.00263 0.01265 0.01727 Eigenvalues --- 0.02645 0.02681 0.02703 0.03676 0.03960 Eigenvalues --- 0.04523 0.05227 0.05356 0.09068 0.09576 Eigenvalues --- 0.12602 0.12953 0.14474 0.15994 0.15999 Eigenvalues --- 0.16000 0.16004 0.16028 0.20229 0.21965 Eigenvalues --- 0.22012 0.23115 0.27419 0.28536 0.29507 Eigenvalues --- 0.36682 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37241 0.37269 0.37564 Eigenvalues --- 0.53928 0.60375 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.85414646D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77500 0.22125 -0.06470 0.06846 Iteration 1 RMS(Cart)= 0.01419558 RMS(Int)= 0.00007050 Iteration 2 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85270 -0.00019 0.00048 -0.00070 -0.00022 2.85248 R2 2.03569 0.00001 0.00002 -0.00005 -0.00003 2.03566 R3 2.48726 0.00039 -0.00029 0.00106 0.00077 2.48803 R4 2.93368 0.00042 -0.00112 0.00241 0.00128 2.93497 R5 2.04785 -0.00002 0.00017 -0.00024 -0.00007 2.04778 R6 2.05373 -0.00008 0.00012 -0.00036 -0.00024 2.05349 R7 2.85072 -0.00004 0.00058 -0.00027 0.00031 2.85103 R8 2.04937 -0.00010 0.00003 -0.00025 -0.00022 2.04915 R9 2.05474 -0.00006 0.00020 -0.00048 -0.00028 2.05446 R10 2.03174 -0.00008 0.00006 -0.00022 -0.00016 2.03158 R11 2.48683 0.00047 -0.00032 0.00125 0.00094 2.48776 R12 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02852 R13 2.03055 -0.00004 0.00003 -0.00013 -0.00010 2.03046 R14 2.03113 -0.00001 0.00003 -0.00007 -0.00004 2.03109 R15 2.02860 0.00001 -0.00001 0.00001 0.00000 2.02860 A1 2.01262 -0.00005 0.00014 -0.00023 -0.00007 2.01255 A2 2.18228 -0.00005 -0.00003 -0.00044 -0.00044 2.18184 A3 2.08821 0.00010 -0.00013 0.00067 0.00057 2.08878 A4 1.95200 0.00006 0.00043 0.00019 0.00062 1.95262 A5 1.92484 -0.00004 -0.00016 -0.00043 -0.00059 1.92424 A6 1.90436 -0.00005 -0.00010 -0.00093 -0.00103 1.90333 A7 1.90558 0.00003 0.00029 0.00017 0.00046 1.90604 A8 1.89298 -0.00002 -0.00017 0.00058 0.00041 1.89340 A9 1.88252 0.00002 -0.00032 0.00045 0.00013 1.88265 A10 1.95147 -0.00016 0.00044 -0.00079 -0.00035 1.95111 A11 1.90871 0.00003 -0.00028 -0.00019 -0.00048 1.90823 A12 1.89599 -0.00001 0.00017 0.00038 0.00056 1.89655 A13 1.91619 -0.00004 -0.00039 -0.00101 -0.00140 1.91479 A14 1.91322 0.00022 0.00026 0.00148 0.00174 1.91496 A15 1.87664 -0.00003 -0.00022 0.00018 -0.00004 1.87661 A16 2.01648 0.00001 -0.00006 0.00034 0.00031 2.01679 A17 2.17375 -0.00005 0.00022 -0.00059 -0.00035 2.17340 A18 2.09268 0.00004 -0.00010 0.00028 0.00020 2.09289 A19 2.12651 0.00001 -0.00004 0.00003 -0.00001 2.12650 A20 2.12551 0.00000 0.00005 -0.00010 -0.00004 2.12548 A21 2.03116 -0.00001 -0.00003 0.00007 0.00005 2.03120 A22 2.12881 -0.00002 0.00010 -0.00035 -0.00025 2.12856 A23 2.12518 0.00005 -0.00012 0.00033 0.00021 2.12539 A24 2.02919 -0.00002 0.00001 0.00002 0.00004 2.02923 D1 1.09952 0.00003 -0.01300 0.00087 -0.01213 1.08739 D2 -3.05954 0.00008 -0.01245 0.00092 -0.01154 -3.07108 D3 -0.99477 0.00006 -0.01300 0.00064 -0.01235 -1.00712 D4 -2.02907 -0.00015 -0.01984 0.00074 -0.01910 -2.04817 D5 0.09505 -0.00010 -0.01930 0.00079 -0.01851 0.07655 D6 2.15982 -0.00013 -0.01984 0.00052 -0.01932 2.14050 D7 3.13143 0.00027 0.00700 0.00021 0.00721 3.13865 D8 -0.00814 -0.00006 0.00236 -0.00032 0.00204 -0.00610 D9 0.00336 0.00008 -0.00012 0.00008 -0.00003 0.00333 D10 -3.13621 -0.00024 -0.00476 -0.00044 -0.00520 -3.14142 D11 1.18039 0.00012 0.00065 -0.00040 0.00025 1.18064 D12 -2.97676 -0.00002 0.00025 -0.00233 -0.00208 -2.97884 D13 -0.93328 -0.00004 -0.00007 -0.00201 -0.00207 -0.93536 D14 -0.95478 0.00011 0.00037 -0.00010 0.00027 -0.95451 D15 1.17126 -0.00003 -0.00003 -0.00203 -0.00206 1.16920 D16 -3.06845 -0.00005 -0.00035 -0.00170 -0.00205 -3.07050 D17 -3.00185 0.00008 0.00069 -0.00106 -0.00037 -3.00222 D18 -0.87581 -0.00005 0.00029 -0.00299 -0.00270 -0.87852 D19 1.16767 -0.00008 -0.00003 -0.00267 -0.00270 1.16497 D20 -1.02316 -0.00014 0.00993 0.00035 0.01028 -1.01288 D21 2.09352 0.00009 0.01765 0.00171 0.01937 2.11289 D22 3.13829 -0.00004 0.01026 0.00182 0.01208 -3.13281 D23 -0.02821 0.00019 0.01799 0.00318 0.02117 -0.00704 D24 1.08049 -0.00011 0.01061 0.00132 0.01193 1.09241 D25 -2.08601 0.00012 0.01833 0.00268 0.02101 -2.06500 D26 0.01457 0.00000 -0.00355 0.00059 -0.00295 0.01162 D27 -3.12388 -0.00031 -0.00774 -0.00027 -0.00801 -3.13189 D28 3.13024 0.00024 0.00450 0.00201 0.00650 3.13675 D29 -0.00821 -0.00007 0.00031 0.00114 0.00144 -0.00676 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.060444 0.001800 NO RMS Displacement 0.014190 0.001200 NO Predicted change in Energy=-9.396931D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576157 -0.366185 -1.753754 2 6 0 1.361853 -0.668311 -0.500801 3 1 0 -0.472773 -0.171945 -1.603986 4 6 0 0.855844 -1.957067 0.202931 5 1 0 2.413863 -0.779894 -0.735524 6 1 0 1.260942 0.163988 0.190523 7 6 0 1.139840 -3.191248 -0.617018 8 1 0 1.330452 -2.045870 1.173862 9 1 0 -0.214643 -1.865337 0.369044 10 1 0 0.717851 -3.198340 -1.605776 11 6 0 1.077783 -0.334348 -2.970643 12 1 0 0.470095 -0.115868 -3.828124 13 1 0 2.118707 -0.522968 -3.158756 14 6 0 1.863966 -4.210522 -0.204936 15 1 0 2.304894 -4.235879 0.774933 16 1 0 2.045363 -5.064383 -0.829751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509467 0.000000 3 H 1.077225 2.197555 0.000000 4 C 2.537272 1.553118 2.866502 0.000000 5 H 2.141287 1.083638 3.075141 2.166531 0.000000 6 H 2.128433 1.086662 2.517713 2.159429 1.754338 7 C 3.096916 2.535352 3.562417 1.508700 2.729800 8 H 3.458502 2.168674 3.805214 1.084364 2.534212 9 H 2.716449 2.162138 2.612863 1.087176 3.050787 10 H 2.839555 2.834916 3.252177 2.198004 3.079395 11 C 1.316609 2.508455 2.073246 3.571281 2.641851 12 H 2.092108 3.488768 2.416388 4.448395 3.712592 13 H 2.092384 2.767432 3.042416 3.866834 2.454624 14 C 4.340071 3.589834 4.871118 2.502144 3.514701 15 H 4.935314 3.904403 5.467197 2.760420 3.773220 16 H 5.008533 4.461035 5.556653 3.483791 4.301339 6 7 8 9 10 6 H 0.000000 7 C 3.453173 0.000000 8 H 2.419765 2.134356 0.000000 9 H 2.515429 2.136582 1.751469 0.000000 10 H 3.850569 1.075066 3.070806 2.558584 0.000000 11 C 3.205442 3.702065 4.491110 3.894586 3.192939 12 H 4.105275 4.496412 5.430008 4.598448 3.808129 13 H 3.524959 3.812917 4.659631 4.437550 3.395844 14 C 4.433550 1.316468 2.621343 3.185900 2.073751 15 H 4.559627 2.094310 2.429984 3.483143 3.043512 16 H 5.384435 2.091378 3.692829 4.096173 2.417978 11 12 13 14 15 11 C 0.000000 12 H 1.073448 0.000000 13 H 1.074471 1.825296 0.000000 14 C 4.826173 5.642389 4.731596 0.000000 15 H 5.545907 6.444308 5.412420 1.074805 0.000000 16 H 5.281369 5.996624 5.104321 1.073488 1.824496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696874 0.134878 0.288562 2 6 0 -0.660131 0.916549 -0.481272 3 1 0 -1.952641 0.536438 1.254868 4 6 0 0.703110 0.957744 0.261730 5 1 0 -0.517436 0.483461 -1.464300 6 1 0 -1.011111 1.936370 -0.613980 7 6 0 1.352892 -0.402789 0.315656 8 1 0 1.362985 1.658635 -0.237429 9 1 0 0.538103 1.325727 1.271340 10 1 0 0.772506 -1.175553 0.786565 11 6 0 -2.278013 -0.968604 -0.133415 12 1 0 -3.008777 -1.485878 0.458786 13 1 0 -2.048316 -1.398607 -1.090924 14 6 0 2.539479 -0.683180 -0.180813 15 1 0 3.145453 0.062644 -0.662213 16 1 0 2.956458 -1.670821 -0.125403 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0142155 1.9282355 1.6583026 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6359197084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001202 -0.000505 0.000613 Ang= -0.17 deg. 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 canonical form, NReq=4722955. 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) = -231.692660800 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147512 -0.000091020 -0.000097068 2 6 -0.000035700 0.000072520 -0.000170313 3 1 -0.000011751 0.000017859 0.000008680 4 6 0.000035651 -0.000180624 0.000004551 5 1 0.000004426 -0.000029831 0.000039526 6 1 -0.000017941 -0.000010343 0.000064537 7 6 0.000088018 -0.000067132 0.000105234 8 1 -0.000004004 0.000053647 0.000012779 9 1 -0.000001490 0.000035262 -0.000037715 10 1 0.000014476 0.000014650 -0.000015313 11 6 -0.000100445 -0.000002181 0.000158933 12 1 0.000008896 0.000017898 -0.000004119 13 1 -0.000010109 -0.000009055 0.000000332 14 6 -0.000140333 0.000164969 -0.000060469 15 1 0.000033831 0.000011828 -0.000016735 16 1 -0.000011038 0.000001554 0.000007160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180624 RMS 0.000069895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224669 RMS 0.000045247 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -8.83D-06 DEPred=-9.40D-06 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 2.4000D+00 1.7535D-01 Trust test= 9.40D-01 RLast= 5.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.00244 0.00262 0.01266 0.01725 Eigenvalues --- 0.02677 0.02695 0.02700 0.03678 0.04003 Eigenvalues --- 0.04649 0.05224 0.05359 0.09054 0.09505 Eigenvalues --- 0.12726 0.13004 0.14768 0.15969 0.16000 Eigenvalues --- 0.16000 0.16005 0.16029 0.20511 0.21836 Eigenvalues --- 0.22008 0.22930 0.27334 0.28538 0.30018 Eigenvalues --- 0.36697 0.37219 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37237 0.37243 0.37277 0.37603 Eigenvalues --- 0.53944 0.61630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.66220296D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80360 0.14882 0.05455 -0.01390 0.00694 Iteration 1 RMS(Cart)= 0.00224944 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85248 -0.00009 0.00006 -0.00040 -0.00034 2.85214 R2 2.03566 0.00002 0.00001 0.00003 0.00004 2.03570 R3 2.48803 -0.00018 -0.00019 -0.00009 -0.00028 2.48775 R4 2.93497 -0.00003 -0.00040 0.00045 0.00005 2.93501 R5 2.04778 0.00000 0.00003 -0.00004 -0.00001 2.04777 R6 2.05349 0.00003 0.00007 0.00001 0.00008 2.05357 R7 2.85103 -0.00012 -0.00004 -0.00039 -0.00043 2.85060 R8 2.04915 0.00001 0.00004 -0.00002 0.00001 2.04917 R9 2.05446 0.00000 0.00009 -0.00009 0.00000 2.05446 R10 2.03158 0.00001 0.00003 -0.00003 0.00001 2.03159 R11 2.48776 -0.00022 -0.00024 -0.00011 -0.00034 2.48742 R12 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R13 2.03046 -0.00001 0.00002 -0.00004 -0.00002 2.03043 R14 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03108 R15 2.02860 -0.00001 0.00000 -0.00001 -0.00001 2.02859 A1 2.01255 -0.00003 0.00001 -0.00020 -0.00018 2.01237 A2 2.18184 0.00005 0.00012 0.00012 0.00025 2.18209 A3 2.08878 -0.00002 -0.00014 0.00008 -0.00006 2.08872 A4 1.95262 -0.00003 -0.00010 -0.00007 -0.00016 1.95245 A5 1.92424 0.00005 0.00015 0.00028 0.00043 1.92468 A6 1.90333 0.00003 0.00020 0.00000 0.00020 1.90353 A7 1.90604 -0.00003 -0.00003 -0.00021 -0.00024 1.90579 A8 1.89340 -0.00003 -0.00014 -0.00021 -0.00035 1.89304 A9 1.88265 0.00001 -0.00009 0.00022 0.00013 1.88278 A10 1.95111 -0.00006 0.00012 -0.00039 -0.00027 1.95084 A11 1.90823 -0.00002 0.00005 -0.00018 -0.00013 1.90810 A12 1.89655 -0.00001 -0.00008 -0.00025 -0.00033 1.89622 A13 1.91479 0.00006 0.00024 0.00027 0.00050 1.91529 A14 1.91496 0.00002 -0.00028 0.00036 0.00007 1.91504 A15 1.87661 0.00001 -0.00005 0.00022 0.00016 1.87677 A16 2.01679 -0.00001 -0.00010 0.00002 -0.00008 2.01671 A17 2.17340 0.00001 0.00013 -0.00008 0.00006 2.17346 A18 2.09289 0.00000 -0.00005 0.00006 0.00001 2.09290 A19 2.12650 0.00001 0.00000 0.00007 0.00007 2.12658 A20 2.12548 -0.00001 0.00002 -0.00004 -0.00002 2.12546 A21 2.03120 -0.00001 -0.00003 -0.00003 -0.00005 2.03115 A22 2.12856 0.00001 0.00008 -0.00003 0.00005 2.12861 A23 2.12539 -0.00001 -0.00006 0.00005 0.00000 2.12539 A24 2.02923 0.00000 -0.00002 -0.00003 -0.00005 2.02918 D1 1.08739 0.00001 0.00235 0.00034 0.00270 1.09009 D2 -3.07108 -0.00001 0.00236 0.00022 0.00258 -3.06850 D3 -1.00712 0.00004 0.00246 0.00066 0.00311 -1.00401 D4 -2.04817 0.00000 0.00240 -0.00035 0.00205 -2.04612 D5 0.07655 -0.00003 0.00240 -0.00047 0.00193 0.07848 D6 2.14050 0.00003 0.00250 -0.00003 0.00247 2.14297 D7 3.13865 0.00002 -0.00014 0.00083 0.00069 3.13933 D8 -0.00610 0.00002 -0.00024 0.00068 0.00044 -0.00566 D9 0.00333 0.00001 -0.00010 0.00012 0.00002 0.00335 D10 -3.14142 0.00000 -0.00019 -0.00004 -0.00023 3.14154 D11 1.18064 -0.00001 0.00063 -0.00031 0.00032 1.18096 D12 -2.97884 0.00002 0.00104 -0.00035 0.00069 -2.97815 D13 -0.93536 0.00001 0.00097 -0.00034 0.00063 -0.93473 D14 -0.95451 -0.00003 0.00052 -0.00047 0.00005 -0.95446 D15 1.16920 0.00000 0.00093 -0.00052 0.00042 1.16962 D16 -3.07050 -0.00001 0.00086 -0.00050 0.00036 -3.07015 D17 -3.00222 0.00000 0.00073 -0.00050 0.00023 -3.00199 D18 -0.87852 0.00002 0.00114 -0.00054 0.00060 -0.87792 D19 1.16497 0.00001 0.00106 -0.00053 0.00053 1.16550 D20 -1.01288 0.00000 -0.00269 0.00012 -0.00257 -1.01545 D21 2.11289 -0.00001 -0.00289 -0.00028 -0.00317 2.10972 D22 -3.13281 0.00002 -0.00300 0.00043 -0.00257 -3.13538 D23 -0.00704 0.00001 -0.00319 0.00002 -0.00317 -0.01021 D24 1.09241 -0.00003 -0.00291 -0.00021 -0.00311 1.08930 D25 -2.06500 -0.00004 -0.00310 -0.00061 -0.00371 -2.06871 D26 0.01162 -0.00003 0.00000 -0.00057 -0.00058 0.01104 D27 -3.13189 -0.00001 0.00001 0.00011 0.00011 -3.13178 D28 3.13675 -0.00004 -0.00021 -0.00099 -0.00120 3.13555 D29 -0.00676 -0.00001 -0.00020 -0.00031 -0.00051 -0.00727 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.009051 0.001800 NO RMS Displacement 0.002250 0.001200 NO Predicted change in Energy=-4.285001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576765 -0.365953 -1.753298 2 6 0 1.361764 -0.668570 -0.500245 3 1 0 -0.471601 -0.168674 -1.603400 4 6 0 0.854677 -1.957202 0.202992 5 1 0 2.413876 -0.780849 -0.734165 6 1 0 1.260792 0.163450 0.191472 7 6 0 1.138855 -3.190999 -0.617057 8 1 0 1.328342 -2.046006 1.174392 9 1 0 -0.215938 -1.864828 0.367914 10 1 0 0.715498 -3.198602 -1.605231 11 6 0 1.078045 -0.336313 -2.970223 12 1 0 0.470770 -0.116687 -3.827710 13 1 0 2.118415 -0.527757 -3.158486 14 6 0 1.865064 -4.209045 -0.206185 15 1 0 2.308311 -4.233414 0.772660 16 1 0 2.046561 -5.062727 -0.831207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509286 0.000000 3 H 1.077247 2.197288 0.000000 4 C 2.537002 1.553142 2.867211 0.000000 5 H 2.141436 1.083634 3.075111 2.166372 0.000000 6 H 2.128448 1.086703 2.516557 2.159219 1.754453 7 C 3.096429 2.534952 3.563831 1.508474 2.729142 8 H 3.458152 2.168607 3.805299 1.084372 2.534087 9 H 2.715611 2.161915 2.613117 1.087176 3.050493 10 H 2.839907 2.835440 3.254178 2.197753 3.080385 11 C 1.316461 2.508324 2.073093 3.570220 2.642350 12 H 2.092022 3.488620 2.416262 4.447633 3.713057 13 H 2.092229 2.767417 3.042272 3.865214 2.455338 14 C 4.338506 3.588140 4.872044 2.501821 3.511764 15 H 4.933150 3.901839 5.467695 2.760202 3.768537 16 H 5.007019 4.459495 5.557803 3.483452 4.298699 6 7 8 9 10 6 H 0.000000 7 C 3.452668 0.000000 8 H 2.419171 2.134527 0.000000 9 H 2.515109 2.136437 1.751580 0.000000 10 H 3.850829 1.075071 3.070889 2.557309 0.000000 11 C 3.206162 3.700044 4.490383 3.892803 3.191763 12 H 4.105659 4.495111 5.429431 4.596828 3.807559 13 H 3.526401 3.809364 4.658661 4.435365 3.393257 14 C 4.431928 1.316288 2.621603 3.186772 2.073602 15 H 4.557136 2.094175 2.430325 3.485090 3.043396 16 H 5.382957 2.091209 3.693084 4.096749 2.417810 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074460 1.825261 0.000000 14 C 4.822589 5.639760 4.725690 0.000000 15 H 5.541672 6.441072 5.405725 1.074802 0.000000 16 H 5.277538 5.993786 5.097778 1.073483 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696837 0.135297 0.287464 2 6 0 -0.659690 0.916514 -0.481931 3 1 0 -1.955198 0.539011 1.252205 4 6 0 0.702876 0.958171 0.262333 5 1 0 -0.515758 0.483097 -1.464630 6 1 0 -1.010322 1.936415 -0.615288 7 6 0 1.352444 -0.402183 0.317031 8 1 0 1.362860 1.659353 -0.236293 9 1 0 0.536471 1.326148 1.271716 10 1 0 0.772563 -1.174215 0.789770 11 6 0 -2.276028 -0.969595 -0.133035 12 1 0 -3.007738 -1.486049 0.458724 13 1 0 -2.043924 -1.401660 -1.089022 14 6 0 2.537829 -0.683556 -0.181271 15 1 0 3.142830 0.061234 -0.665483 16 1 0 2.954657 -1.671221 -0.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6660766222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_Cope_HF3-21G_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000272 0.000082 -0.000049 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661198 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020435 0.000025208 0.000026911 2 6 0.000000145 0.000029604 -0.000041959 3 1 -0.000007609 -0.000007417 0.000001182 4 6 -0.000008736 -0.000056087 0.000020172 5 1 -0.000001178 -0.000005408 0.000010019 6 1 -0.000000036 -0.000000634 0.000005737 7 6 -0.000005126 0.000028782 0.000002996 8 1 -0.000004686 0.000012829 -0.000002971 9 1 0.000002821 0.000005715 -0.000003304 10 1 -0.000013349 -0.000004870 0.000002104 11 6 -0.000007655 0.000009685 -0.000016896 12 1 0.000001202 -0.000009806 -0.000001258 13 1 0.000003558 -0.000003143 -0.000003889 14 6 0.000029934 -0.000010941 -0.000009401 15 1 -0.000010743 -0.000010711 0.000007227 16 1 0.000001022 -0.000002806 0.000003328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056087 RMS 0.000015559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043619 RMS 0.000009141 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -3.98D-07 DEPred=-4.29D-07 R= 9.29D-01 Trust test= 9.29D-01 RLast= 1.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00195 0.00242 0.00260 0.01337 0.01740 Eigenvalues --- 0.02667 0.02696 0.03033 0.03684 0.03978 Eigenvalues --- 0.04649 0.05234 0.05360 0.08822 0.09099 Eigenvalues --- 0.12675 0.12978 0.14680 0.15962 0.15999 Eigenvalues --- 0.16001 0.16010 0.16031 0.20311 0.21596 Eigenvalues --- 0.22007 0.22850 0.26985 0.28538 0.31573 Eigenvalues --- 0.36684 0.37188 0.37222 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37246 0.37288 0.37624 Eigenvalues --- 0.53981 0.64802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.47931700D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86988 0.10226 0.02273 0.00887 -0.00374 Iteration 1 RMS(Cart)= 0.00049253 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85214 -0.00001 0.00005 -0.00011 -0.00006 2.85207 R2 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R3 2.48775 0.00002 0.00001 0.00001 0.00001 2.48776 R4 2.93501 0.00004 -0.00003 0.00019 0.00016 2.93517 R5 2.04777 0.00000 0.00000 -0.00001 -0.00001 2.04776 R6 2.05357 0.00000 0.00000 0.00002 0.00001 2.05358 R7 2.85060 0.00000 0.00004 -0.00010 -0.00006 2.85054 R8 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R9 2.05446 0.00000 0.00001 -0.00002 -0.00001 2.05445 R10 2.03159 0.00000 0.00000 0.00001 0.00001 2.03160 R11 2.48742 0.00003 0.00001 0.00002 0.00003 2.48745 R12 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R14 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 R15 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 A1 2.01237 -0.00001 0.00003 -0.00010 -0.00006 2.01231 A2 2.18209 0.00002 -0.00002 0.00011 0.00009 2.18217 A3 2.08872 -0.00001 -0.00002 -0.00002 -0.00003 2.08869 A4 1.95245 0.00001 -0.00001 0.00002 0.00001 1.95247 A5 1.92468 0.00001 -0.00003 0.00017 0.00014 1.92482 A6 1.90353 0.00000 0.00002 0.00000 0.00001 1.90354 A7 1.90579 -0.00001 0.00002 -0.00010 -0.00008 1.90571 A8 1.89304 -0.00001 0.00002 -0.00012 -0.00010 1.89294 A9 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A10 1.95084 0.00000 0.00004 -0.00006 -0.00002 1.95082 A11 1.90810 -0.00001 0.00003 -0.00012 -0.00009 1.90801 A12 1.89622 0.00000 0.00003 -0.00011 -0.00008 1.89614 A13 1.91529 0.00001 -0.00004 0.00016 0.00012 1.91541 A14 1.91504 0.00000 -0.00004 0.00009 0.00005 1.91509 A15 1.87677 0.00000 -0.00002 0.00003 0.00002 1.87679 A16 2.01671 -0.00001 0.00001 -0.00004 -0.00004 2.01668 A17 2.17346 0.00001 0.00000 0.00005 0.00005 2.17351 A18 2.09290 0.00000 -0.00001 0.00000 -0.00001 2.09289 A19 2.12658 0.00000 -0.00001 0.00003 0.00002 2.12659 A20 2.12546 0.00000 -0.00001 0.00001 0.00001 2.12546 A21 2.03115 0.00000 0.00002 -0.00004 -0.00002 2.03112 A22 2.12861 0.00000 -0.00001 0.00002 0.00002 2.12863 A23 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A24 2.02918 -0.00001 0.00002 -0.00005 -0.00003 2.02915 D1 1.09009 0.00000 0.00049 -0.00047 0.00002 1.09011 D2 -3.06850 -0.00001 0.00049 -0.00046 0.00003 -3.06847 D3 -1.00401 0.00000 0.00046 -0.00033 0.00013 -1.00388 D4 -2.04612 0.00000 0.00061 -0.00003 0.00057 -2.04554 D5 0.07848 0.00000 0.00060 -0.00002 0.00058 0.07906 D6 2.14297 0.00001 0.00058 0.00010 0.00068 2.14365 D7 3.13933 -0.00001 -0.00016 -0.00038 -0.00054 3.13880 D8 -0.00566 0.00000 -0.00017 -0.00007 -0.00023 -0.00589 D9 0.00335 0.00000 -0.00004 0.00007 0.00003 0.00338 D10 3.14154 0.00001 -0.00004 0.00038 0.00034 -3.14131 D11 1.18096 0.00000 0.00014 0.00045 0.00059 1.18155 D12 -2.97815 0.00001 0.00014 0.00053 0.00067 -2.97748 D13 -0.93473 0.00000 0.00015 0.00044 0.00059 -0.93414 D14 -0.95446 0.00000 0.00017 0.00028 0.00045 -0.95401 D15 1.16962 0.00000 0.00017 0.00036 0.00053 1.17015 D16 -3.07015 -0.00001 0.00018 0.00028 0.00046 -3.06969 D17 -3.00199 0.00000 0.00017 0.00038 0.00055 -3.00145 D18 -0.87792 0.00001 0.00017 0.00046 0.00063 -0.87729 D19 1.16550 0.00000 0.00018 0.00037 0.00055 1.16605 D20 -1.01545 0.00000 -0.00068 -0.00031 -0.00099 -1.01644 D21 2.10972 0.00000 -0.00065 -0.00015 -0.00080 2.10892 D22 -3.13538 0.00000 -0.00071 -0.00023 -0.00094 -3.13632 D23 -0.01021 0.00000 -0.00069 -0.00007 -0.00075 -0.01096 D24 1.08930 -0.00001 -0.00064 -0.00042 -0.00107 1.08823 D25 -2.06871 0.00000 -0.00062 -0.00026 -0.00088 -2.06959 D26 0.01104 0.00001 0.00013 0.00018 0.00032 0.01136 D27 -3.13178 0.00000 0.00002 -0.00017 -0.00015 -3.13192 D28 3.13555 0.00002 0.00016 0.00035 0.00051 3.13606 D29 -0.00727 0.00000 0.00005 0.00000 0.00005 -0.00722 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001521 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.610562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0772 -DE/DX = 0.0 ! ! R3 R(1,11) 1.3165 -DE/DX = 0.0 ! ! R4 R(2,4) 1.5531 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0836 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0867 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5085 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0844 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0872 -DE/DX = 0.0 ! ! R10 R(7,10) 1.0751 -DE/DX = 0.0 ! ! R11 R(7,14) 1.3163 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0735 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0745 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3003 -DE/DX = 0.0 ! ! A2 A(2,1,11) 125.0243 -DE/DX = 0.0 ! ! A3 A(3,1,11) 119.6747 -DE/DX = 0.0 ! ! A4 A(1,2,4) 111.8673 -DE/DX = 0.0 ! ! A5 A(1,2,5) 110.2758 -DE/DX = 0.0 ! ! A6 A(1,2,6) 109.064 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.1939 -DE/DX = 0.0 ! ! A8 A(4,2,6) 108.4634 -DE/DX = 0.0 ! ! A9 A(5,2,6) 107.8754 -DE/DX = 0.0 ! ! A10 A(2,4,7) 111.775 -DE/DX = 0.0 ! ! A11 A(2,4,8) 109.3261 -DE/DX = 0.0 ! ! A12 A(2,4,9) 108.6453 -DE/DX = 0.0 ! ! A13 A(7,4,8) 109.738 -DE/DX = 0.0 ! ! A14 A(7,4,9) 109.7234 -DE/DX = 0.0 ! ! A15 A(8,4,9) 107.5309 -DE/DX = 0.0 ! ! A16 A(4,7,10) 115.5492 -DE/DX = 0.0 ! ! A17 A(4,7,14) 124.5298 -DE/DX = 0.0 ! ! A18 A(10,7,14) 119.9143 -DE/DX = 0.0 ! ! A19 A(1,11,12) 121.8438 -DE/DX = 0.0 ! ! A20 A(1,11,13) 121.7797 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3762 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.9606 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.7758 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2635 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 62.4575 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -175.8121 -DE/DX = 0.0 ! ! D3 D(3,1,2,6) -57.5257 -DE/DX = 0.0 ! ! D4 D(11,1,2,4) -117.2339 -DE/DX = 0.0 ! ! D5 D(11,1,2,5) 4.4965 -DE/DX = 0.0 ! ! D6 D(11,1,2,6) 122.7829 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 179.8706 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -0.3243 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 0.1917 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -180.0032 -DE/DX = 0.0 ! ! D11 D(1,2,4,7) 67.664 -DE/DX = 0.0 ! ! D12 D(1,2,4,8) -170.6354 -DE/DX = 0.0 ! ! D13 D(1,2,4,9) -53.556 -DE/DX = 0.0 ! ! D14 D(5,2,4,7) -54.6865 -DE/DX = 0.0 ! ! D15 D(5,2,4,8) 67.0142 -DE/DX = 0.0 ! ! D16 D(5,2,4,9) -175.9065 -DE/DX = 0.0 ! ! D17 D(6,2,4,7) -172.0016 -DE/DX = 0.0 ! ! D18 D(6,2,4,8) -50.301 -DE/DX = 0.0 ! ! D19 D(6,2,4,9) 66.7783 -DE/DX = 0.0 ! ! D20 D(2,4,7,10) -58.1812 -DE/DX = 0.0 ! ! D21 D(2,4,7,14) 120.8781 -DE/DX = 0.0 ! ! D22 D(8,4,7,10) -179.6441 -DE/DX = 0.0 ! ! D23 D(8,4,7,14) -0.5848 -DE/DX = 0.0 ! ! D24 D(9,4,7,10) 62.4122 -DE/DX = 0.0 ! ! D25 D(9,4,7,14) -118.5284 -DE/DX = 0.0 ! ! D26 D(4,7,14,15) 0.6328 -DE/DX = 0.0 ! ! D27 D(4,7,14,16) -179.4375 -DE/DX = 0.0 ! ! D28 D(10,7,14,15) 179.6537 -DE/DX = 0.0 ! ! D29 D(10,7,14,16) -0.4166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576765 -0.365953 -1.753298 2 6 0 1.361764 -0.668570 -0.500245 3 1 0 -0.471601 -0.168674 -1.603400 4 6 0 0.854677 -1.957202 0.202992 5 1 0 2.413876 -0.780849 -0.734165 6 1 0 1.260792 0.163450 0.191472 7 6 0 1.138855 -3.190999 -0.617057 8 1 0 1.328342 -2.046006 1.174392 9 1 0 -0.215938 -1.864828 0.367914 10 1 0 0.715498 -3.198602 -1.605231 11 6 0 1.078045 -0.336313 -2.970223 12 1 0 0.470770 -0.116687 -3.827710 13 1 0 2.118415 -0.527757 -3.158486 14 6 0 1.865064 -4.209045 -0.206185 15 1 0 2.308311 -4.233414 0.772660 16 1 0 2.046561 -5.062727 -0.831207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509286 0.000000 3 H 1.077247 2.197288 0.000000 4 C 2.537002 1.553142 2.867211 0.000000 5 H 2.141436 1.083634 3.075111 2.166372 0.000000 6 H 2.128448 1.086703 2.516557 2.159219 1.754453 7 C 3.096429 2.534952 3.563831 1.508474 2.729142 8 H 3.458152 2.168607 3.805299 1.084372 2.534087 9 H 2.715611 2.161915 2.613117 1.087176 3.050493 10 H 2.839907 2.835440 3.254178 2.197753 3.080385 11 C 1.316461 2.508324 2.073093 3.570220 2.642350 12 H 2.092022 3.488620 2.416262 4.447633 3.713057 13 H 2.092229 2.767417 3.042272 3.865214 2.455338 14 C 4.338506 3.588140 4.872044 2.501821 3.511764 15 H 4.933150 3.901839 5.467695 2.760202 3.768537 16 H 5.007019 4.459495 5.557803 3.483452 4.298699 6 7 8 9 10 6 H 0.000000 7 C 3.452668 0.000000 8 H 2.419171 2.134527 0.000000 9 H 2.515109 2.136437 1.751580 0.000000 10 H 3.850829 1.075071 3.070889 2.557309 0.000000 11 C 3.206162 3.700044 4.490383 3.892803 3.191763 12 H 4.105659 4.495111 5.429431 4.596828 3.807559 13 H 3.526401 3.809364 4.658661 4.435365 3.393257 14 C 4.431928 1.316288 2.621603 3.186772 2.073602 15 H 4.557136 2.094175 2.430325 3.485090 3.043396 16 H 5.382957 2.091209 3.693084 4.096749 2.417810 11 12 13 14 15 11 C 0.000000 12 H 1.073453 0.000000 13 H 1.074460 1.825261 0.000000 14 C 4.822589 5.639760 4.725690 0.000000 15 H 5.541672 6.441072 5.405725 1.074802 0.000000 16 H 5.277538 5.993786 5.097778 1.073483 1.824462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.696837 0.135297 0.287464 2 6 0 -0.659690 0.916514 -0.481931 3 1 0 -1.955198 0.539011 1.252205 4 6 0 0.702876 0.958171 0.262333 5 1 0 -0.515758 0.483097 -1.464630 6 1 0 -1.010322 1.936415 -0.615288 7 6 0 1.352444 -0.402183 0.317031 8 1 0 1.362860 1.659353 -0.236293 9 1 0 0.536471 1.326148 1.271716 10 1 0 0.772563 -1.174215 0.789770 11 6 0 -2.276028 -0.969595 -0.133035 12 1 0 -3.007738 -1.486049 0.458724 13 1 0 -2.043924 -1.401660 -1.089022 14 6 0 2.537829 -0.683556 -0.181271 15 1 0 3.142830 0.061234 -0.665483 16 1 0 2.954657 -1.671221 -0.125247 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080433 1.9301992 1.6595864 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16858 -11.16830 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15411 -1.09977 -1.04994 -0.97709 -0.86553 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29152 0.30097 0.30628 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43556 0.50520 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60601 0.86675 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95012 0.96970 1.01305 1.02700 1.04077 Alpha virt. eigenvalues -- 1.08678 1.10369 1.11576 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17227 1.19478 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38377 1.40008 1.40324 1.43619 Alpha virt. eigenvalues -- 1.44693 1.53728 1.59663 1.63883 1.66024 Alpha virt. eigenvalues -- 1.73925 1.77064 2.01327 2.08161 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288933 0.270173 0.397754 -0.091484 -0.048867 -0.048694 2 C 0.270173 5.455954 -0.040623 0.248828 0.388738 0.386859 3 H 0.397754 -0.040623 0.460386 0.000039 0.002209 -0.000653 4 C -0.091484 0.248828 0.000039 5.462642 -0.041343 -0.044838 5 H -0.048867 0.388738 0.002209 -0.041343 0.489429 -0.021919 6 H -0.048694 0.386859 -0.000653 -0.044838 -0.021919 0.503814 7 C -0.000178 -0.090468 0.000154 0.265666 -0.000313 0.004086 8 H 0.003526 -0.037506 -0.000037 0.393969 -0.000747 -0.002191 9 H -0.001454 -0.048720 0.001978 0.383749 0.003157 -0.000460 10 H 0.004264 -0.001729 0.000078 -0.039525 0.000339 0.000020 11 C 0.541972 -0.078910 -0.041053 0.000618 0.001851 0.001058 12 H -0.051580 0.002580 -0.002096 -0.000071 0.000054 -0.000063 13 H -0.054382 -0.001787 0.002299 0.000001 0.002248 0.000055 14 C 0.000198 0.000544 0.000000 -0.080368 0.000861 -0.000026 15 H -0.000001 0.000013 0.000000 -0.001841 0.000046 -0.000001 16 H 0.000001 -0.000070 0.000000 0.002671 -0.000011 0.000001 7 8 9 10 11 12 1 C -0.000178 0.003526 -0.001454 0.004264 0.541972 -0.051580 2 C -0.090468 -0.037506 -0.048720 -0.001729 -0.078910 0.002580 3 H 0.000154 -0.000037 0.001978 0.000078 -0.041053 -0.002096 4 C 0.265666 0.393969 0.383749 -0.039525 0.000618 -0.000071 5 H -0.000313 -0.000747 0.003157 0.000339 0.001851 0.000054 6 H 0.004086 -0.002191 -0.000460 0.000020 0.001058 -0.000063 7 C 5.290744 -0.050619 -0.048376 0.394983 0.000108 0.000002 8 H -0.050619 0.491677 -0.023284 0.002173 -0.000048 0.000001 9 H -0.048376 -0.023284 0.514265 -0.000046 0.000180 0.000000 10 H 0.394983 0.002173 -0.000046 0.441859 0.001674 0.000035 11 C 0.000108 -0.000048 0.000180 0.001674 5.195653 0.395994 12 H 0.000002 0.000001 0.000000 0.000035 0.395994 0.466345 13 H 0.000066 0.000000 0.000006 0.000050 0.399413 -0.021368 14 C 0.544566 0.001973 0.000662 -0.038967 0.000054 0.000000 15 H -0.054823 0.002397 0.000083 0.002189 0.000000 0.000000 16 H -0.051777 0.000058 -0.000066 -0.001941 0.000000 0.000000 13 14 15 16 1 C -0.054382 0.000198 -0.000001 0.000001 2 C -0.001787 0.000544 0.000013 -0.000070 3 H 0.002299 0.000000 0.000000 0.000000 4 C 0.000001 -0.080368 -0.001841 0.002671 5 H 0.002248 0.000861 0.000046 -0.000011 6 H 0.000055 -0.000026 -0.000001 0.000001 7 C 0.000066 0.544566 -0.054823 -0.051777 8 H 0.000000 0.001973 0.002397 0.000058 9 H 0.000006 0.000662 0.000083 -0.000066 10 H 0.000050 -0.038967 0.002189 -0.001941 11 C 0.399413 0.000054 0.000000 0.000000 12 H -0.021368 0.000000 0.000000 0.000000 13 H 0.464950 0.000004 0.000000 0.000000 14 C 0.000004 5.195736 0.399802 0.396780 15 H 0.000000 0.399802 0.472544 -0.021970 16 H 0.000000 0.396780 -0.021970 0.467845 Mulliken charges: 1 1 C -0.210180 2 C -0.453875 3 H 0.219565 4 C -0.458712 5 H 0.224268 6 H 0.222954 7 C -0.203821 8 H 0.218661 9 H 0.218325 10 H 0.234545 11 C -0.418563 12 H 0.210167 13 H 0.208445 14 C -0.421820 15 H 0.201564 16 H 0.208478 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009385 2 C -0.006653 4 C -0.021726 7 C 0.030724 11 C 0.000049 14 C -0.011778 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1592 Y= 0.2970 Z= 0.0513 Tot= 0.3408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0484 YY= -37.4392 ZZ= -39.2179 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1466 YY= 1.4626 ZZ= -0.3160 XY= 0.8906 XZ= -2.1000 YZ= 0.1634 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7451 YYY= -0.4717 ZZZ= 0.0842 XYY= 0.1318 XXY= -4.9280 XXZ= -1.0574 XZZ= -4.0090 YZZ= 0.8158 YYZ= -0.1321 XYZ= -1.8097 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8325 YYYY= -212.8944 ZZZZ= -89.9933 XXXY= 11.2331 XXXZ= -30.2735 YYYX= -2.8125 YYYZ= -1.4230 ZZZX= -2.5768 ZZZY= 2.9721 XXYY= -148.5313 XXZZ= -145.8680 YYZZ= -50.9590 XXYZ= -1.2983 YYXZ= 0.0228 ZZXY= 3.3569 N-N= 2.176660766222D+02 E-N=-9.735491325446D+02 KE= 2.312812570378D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FOpt|RHF|3-21G|C6H10|JG2011|03-Feb-20 14|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.5 767647671,-0.3659529411,-1.7532977578|C,1.3617641155,-0.6685700636,-0. 5002446378|H,-0.4716014087,-0.1686738784,-1.6033997831|C,0.8546774871, -1.9572017883,0.2029917612|H,2.4138755101,-0.7808491734,-0.7341648511| H,1.260791707,0.1634498324,0.1914719649|C,1.1388548685,-3.1909991112,- 0.6170569932|H,1.3283415197,-2.0460060173,1.174391886|H,-0.2159383855, -1.8648282591,0.3679141098|H,0.715497609,-3.1986023336,-1.6052310437|C ,1.0780454426,-0.3363125355,-2.9702234947|H,0.4707697797,-0.1166866156 ,-3.8277098097|H,2.1184154426,-0.5277574568,-3.158485981|C,1.865064316 7,-4.2090452018,-0.2061854175|H,2.3083110358,-4.2334138204,0.772660271 3|H,2.0465606127,-5.0627271463,-0.8312066036||Version=EM64W-G09RevD.01 |State=1-A|HF=-231.6926612|RMSD=3.905e-009|RMSF=1.556e-005|Dipole=-0.0 497043,0.1060325,0.065342|Quadrupole=0.2869764,-1.5137581,1.2267817,-1 .1439998,0.4995712,0.6125701|PG=C01 [X(C6H10)]||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 03 16:22:55 2014.