Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/Gau-13683.inp" -scrdir="/Volumes/homes-1/Wrok (3rd Yr)/Labs/Y3CP/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 13707. 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: EM64M-G09RevD.01 24-Apr-2013 3-Feb-2014 ****************************************** %chk=15_hexadiene_gauche_OP.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=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 1.69867 0.9154 0.09539 C 2.60701 0.63306 1.00502 H 1.68501 1.89144 -0.35952 H 2.6521 -0.32926 1.48121 H 3.3416 1.35191 1.31453 C 0.54396 0.16998 -0.52732 H 0.10368 0.76479 -1.32047 H 0.89563 -0.75822 -0.96686 C -0.54396 -0.17006 0.5273 H -1.3423 -0.73126 0.05356 H -0.09783 -0.80618 1.28541 C -1.10037 1.07919 1.16497 C -2.34213 1.49718 1.04028 H -0.3992 1.65595 1.74419 H -2.68464 2.40248 1.50424 H -3.07016 0.9488 0.47095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0769 estimate D2E/DX2 ! ! R3 R(1,6) 1.5089 estimate D2E/DX2 ! ! R4 R(2,4) 1.0746 estimate D2E/DX2 ! ! R5 R(2,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.0848 estimate D2E/DX2 ! ! R7 R(6,8) 1.0856 estimate D2E/DX2 ! ! R8 R(6,9) 1.5529 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0855 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.0769 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6777 estimate D2E/DX2 ! ! A2 A(2,1,6) 135.024 estimate D2E/DX2 ! ! A3 A(3,1,6) 105.2897 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.8243 estimate D2E/DX2 ! ! A5 A(1,2,5) 121.8665 estimate D2E/DX2 ! ! A6 A(4,2,5) 116.3089 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.9663 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.9742 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.3479 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7149 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4078 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.343 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4072 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3418 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3491 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7158 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9678 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9724 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.8065 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5056 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6797 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8682 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8232 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3083 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 179.9789 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 0.1767 estimate D2E/DX2 ! ! D3 D(6,1,2,4) 1.2202 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -178.582 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -174.7338 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -56.2762 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 63.8279 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 6.3842 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 124.8418 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -115.0541 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -178.2346 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -61.0608 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0022 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.176 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -61.7632 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -57.1716 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0022 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -178.937 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 114.6787 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -64.273 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -6.7606 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 174.2877 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -125.219 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 55.8292 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.106 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 1.1138 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.195 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9752 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.698669 0.915402 0.095389 2 6 0 2.607006 0.633063 1.005019 3 1 0 1.685008 1.891442 -0.359518 4 1 0 2.652105 -0.329262 1.481215 5 1 0 3.341595 1.351906 1.314525 6 6 0 0.543961 0.169984 -0.527324 7 1 0 0.103682 0.764791 -1.320470 8 1 0 0.895630 -0.758217 -0.966865 9 6 0 -0.543958 -0.170060 0.527304 10 1 0 -1.342295 -0.731258 0.053556 11 1 0 -0.097825 -0.806179 1.285410 12 6 0 -1.100371 1.079189 1.164968 13 6 0 -2.342130 1.497177 1.040282 14 1 0 -0.399205 1.655947 1.744187 15 1 0 -2.684637 2.402481 1.504239 16 1 0 -3.070160 0.948800 0.470955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316138 0.000000 3 H 1.076931 2.072573 0.000000 4 H 2.092544 1.074647 3.042219 0.000000 5 H 2.091898 1.073382 2.416154 1.824694 0.000000 6 C 1.508897 2.611259 2.072092 2.954276 3.551916 7 H 2.138065 3.419340 2.166417 3.942188 4.215683 8 H 2.138751 2.958513 2.830668 3.043403 3.954757 9 C 2.528666 3.286608 3.162994 3.339178 4.246601 10 H 3.458424 4.285281 4.026630 4.260874 5.279057 11 H 2.758148 3.076711 3.627870 2.797839 4.060516 12 C 3.000908 3.737547 3.277522 4.020550 4.452842 13 C 4.190386 5.024130 4.281674 5.335980 5.692191 14 H 2.769118 3.260362 2.970686 3.649753 3.777649 15 H 4.838350 5.601923 4.777924 5.995311 6.120063 16 H 4.783711 5.710966 4.918321 5.949654 6.479561 6 7 8 9 10 6 C 0.000000 7 H 1.084768 0.000000 8 H 1.085553 1.752648 0.000000 9 C 1.552881 2.169713 2.156590 0.000000 10 H 2.169705 2.493383 2.459734 1.084769 0.000000 11 H 2.156569 3.049453 2.462112 1.085545 1.752651 12 C 2.528702 2.779567 3.450332 1.508918 2.138102 13 C 3.542365 3.477288 4.427022 2.505244 2.634240 14 H 2.873571 3.230971 3.854165 2.199104 3.073500 15 H 4.419857 4.293685 5.377237 3.486384 3.704953 16 H 3.829489 3.649155 4.550684 2.763461 2.445881 11 12 13 14 15 11 H 0.000000 12 C 2.138742 0.000000 13 C 3.225281 1.316141 0.000000 14 H 2.522572 1.076930 2.072595 0.000000 15 H 4.127345 2.091914 1.073379 2.416214 0.000000 16 H 3.546557 2.092540 1.074652 3.042233 1.824689 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 -1.558060 -0.107930 -0.510601 2 6 0 -2.390231 -0.714535 0.308996 3 1 0 -1.467778 -0.449446 -1.527949 4 1 0 -2.507384 -0.402821 1.330747 5 1 0 -2.986998 -1.549649 -0.005016 6 6 0 -0.585020 1.038774 -0.387991 7 1 0 -0.160815 1.270071 -1.359214 8 1 0 -1.100144 1.925853 -0.032796 9 6 0 0.558475 0.705759 0.608482 10 1 0 1.220532 1.560581 0.696131 11 1 0 0.119303 0.526592 1.584922 12 6 0 1.338720 -0.506849 0.163922 13 6 0 2.603028 -0.494180 -0.201577 14 1 0 0.785991 -1.430810 0.140112 15 1 0 3.108826 -1.384503 -0.523501 16 1 0 3.186996 0.407898 -0.190815 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5535945 1.8724894 1.7102495 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 218.2107725362 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= 9.57D-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=4723071. 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) = -231.682553516 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17293 -11.16991 -11.16860 -11.16840 -11.16059 Alpha occ. eigenvalues -- -11.15467 -1.09986 -1.04723 -0.97767 -0.87574 Alpha occ. eigenvalues -- -0.77110 -0.73100 -0.66394 -0.62889 -0.61525 Alpha occ. eigenvalues -- -0.57829 -0.56330 -0.53463 -0.49577 -0.48088 Alpha occ. eigenvalues -- -0.44823 -0.36974 -0.35307 Alpha virt. eigenvalues -- 0.18070 0.19377 0.26764 0.29671 0.30583 Alpha virt. eigenvalues -- 0.31866 0.33953 0.35842 0.36797 0.37846 Alpha virt. eigenvalues -- 0.38112 0.40252 0.45429 0.50693 0.51516 Alpha virt. eigenvalues -- 0.59803 0.60700 0.84887 0.88870 0.93537 Alpha virt. eigenvalues -- 0.94993 0.98648 1.01188 1.02607 1.04184 Alpha virt. eigenvalues -- 1.07773 1.09882 1.12214 1.12337 1.14684 Alpha virt. eigenvalues -- 1.19160 1.21547 1.30562 1.31543 1.34001 Alpha virt. eigenvalues -- 1.35842 1.37781 1.39987 1.40924 1.42620 Alpha virt. eigenvalues -- 1.44752 1.46524 1.61308 1.64069 1.65789 Alpha virt. eigenvalues -- 1.71539 1.77212 1.97564 2.10225 2.35489 Alpha virt. eigenvalues -- 2.49789 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.293188 0.551534 0.401333 -0.056586 -0.049842 0.239940 2 C 0.551534 5.188462 -0.044210 0.397128 0.399254 -0.053764 3 H 0.401333 -0.044210 0.481893 0.002613 -0.003014 -0.061382 4 H -0.056586 0.397128 0.002613 0.474585 -0.021747 -0.001425 5 H -0.049842 0.399254 -0.003014 -0.021747 0.455875 0.001886 6 C 0.239940 -0.053764 -0.061382 -0.001425 0.001886 5.484273 7 H -0.043632 0.002006 -0.003831 -0.000008 -0.000042 0.392635 8 H -0.047702 -0.000881 0.002971 0.000635 -0.000032 0.383859 9 C -0.091453 -0.000748 0.003061 0.000442 -0.000012 0.254318 10 H 0.004188 -0.000013 -0.000076 -0.000008 0.000000 -0.039225 11 H -0.002076 0.001603 0.000045 0.000564 -0.000013 -0.047950 12 C -0.004624 -0.000327 0.000281 0.000010 -0.000007 -0.093168 13 C 0.000208 0.000017 -0.000002 0.000000 0.000000 0.000667 14 H 0.005126 0.001579 -0.000117 0.000003 0.000014 -0.001821 15 H 0.000001 0.000000 -0.000001 0.000000 0.000000 -0.000070 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 0.000030 7 8 9 10 11 12 1 C -0.043632 -0.047702 -0.091453 0.004188 -0.002076 -0.004624 2 C 0.002006 -0.000881 -0.000748 -0.000013 0.001603 -0.000327 3 H -0.003831 0.002971 0.003061 -0.000076 0.000045 0.000281 4 H -0.000008 0.000635 0.000442 -0.000008 0.000564 0.000010 5 H -0.000042 -0.000032 -0.000012 0.000000 -0.000013 -0.000007 6 C 0.392635 0.383859 0.254318 -0.039225 -0.047950 -0.093168 7 H 0.490249 -0.023689 -0.042464 -0.001044 0.003078 -0.000030 8 H -0.023689 0.493750 -0.037705 -0.001831 -0.001036 0.004034 9 C -0.042464 -0.037705 5.433767 0.390469 0.385497 0.271444 10 H -0.001044 -0.001831 0.390469 0.499161 -0.022862 -0.049977 11 H 0.003078 -0.001036 0.385497 -0.022862 0.506069 -0.046941 12 C -0.000030 0.004034 0.271444 -0.049977 -0.046941 5.298730 13 C 0.001071 -0.000033 -0.080080 0.001633 0.001108 0.541016 14 H 0.000202 0.000005 -0.038877 0.002205 -0.000413 0.394876 15 H -0.000010 0.000001 0.002604 0.000055 -0.000061 -0.051477 16 H 0.000059 -0.000001 -0.001783 0.002288 0.000060 -0.055082 13 14 15 16 1 C 0.000208 0.005126 0.000001 -0.000002 2 C 0.000017 0.001579 0.000000 0.000000 3 H -0.000002 -0.000117 -0.000001 0.000000 4 H 0.000000 0.000003 0.000000 0.000000 5 H 0.000000 0.000014 0.000000 0.000000 6 C 0.000667 -0.001821 -0.000070 0.000030 7 H 0.001071 0.000202 -0.000010 0.000059 8 H -0.000033 0.000005 0.000001 -0.000001 9 C -0.080080 -0.038877 0.002604 -0.001783 10 H 0.001633 0.002205 0.000055 0.002288 11 H 0.001108 -0.000413 -0.000061 0.000060 12 C 0.541016 0.394876 -0.051477 -0.055082 13 C 5.198706 -0.040153 0.396842 0.399752 14 H -0.040153 0.442963 -0.001946 0.002214 15 H 0.396842 -0.001946 0.467060 -0.021874 16 H 0.399752 0.002214 -0.021874 0.472704 Mulliken charges: 1 1 C -0.199602 2 C -0.441640 3 H 0.220437 4 H 0.203794 5 H 0.217680 6 C -0.458803 7 H 0.225451 8 H 0.227656 9 C -0.448480 10 H 0.215035 11 H 0.223328 12 C -0.208757 13 C -0.420752 14 H 0.234139 15 H 0.208878 16 H 0.201636 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020835 2 C -0.020166 6 C -0.005696 9 C -0.010117 12 C 0.025382 13 C -0.010237 Electronic spatial extent (au): = 766.1459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0676 Y= 0.2612 Z= -0.0576 Tot= 0.2759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9061 YY= -37.7213 ZZ= -39.2890 XY= 1.5831 XZ= -1.5539 YZ= 0.7508 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9340 YY= 1.2508 ZZ= -0.3169 XY= 1.5831 XZ= -1.5539 YZ= 0.7508 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7472 YYY= -0.3080 ZZZ= -0.0607 XYY= 0.4980 XXY= -4.2198 XXZ= -0.3214 XZZ= -4.9476 YZZ= 0.9373 YYZ= -1.0209 XYZ= 0.7589 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -767.1578 YYYY= -179.5429 ZZZZ= -105.1838 XXXY= 19.9363 XXXZ= -20.7243 YYYX= 0.8268 YYYZ= 3.2499 ZZZX= -2.6520 ZZZY= 0.1649 XXYY= -144.6054 XXZZ= -152.1361 YYZZ= -50.6388 XXYZ= 6.5020 YYXZ= -1.8835 ZZXY= 2.2737 N-N= 2.182107725362D+02 E-N=-9.746162962203D+02 KE= 2.312890336167D+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 -0.002645937 0.031645543 -0.019069293 2 6 -0.008901100 -0.012828086 -0.001928598 3 1 0.013706256 0.007134198 0.008827802 4 1 0.000996642 -0.000715956 0.000932701 5 1 -0.001092084 0.000266545 -0.001559370 6 6 0.001382381 -0.024225950 0.011533475 7 1 0.001824911 -0.000177931 0.003170008 8 1 -0.000863359 -0.001112986 -0.001056234 9 6 -0.003205357 -0.000268438 -0.001540657 10 1 -0.000320586 0.000241110 0.000172543 11 1 0.000021990 0.000612149 0.000236171 12 6 0.000257753 0.001302129 0.001538411 13 6 -0.000263872 -0.000925586 -0.000448563 14 1 -0.000654934 -0.001032512 -0.000754544 15 1 0.000079922 0.000041297 0.000005038 16 1 -0.000322625 0.000044473 -0.000058890 ------------------------------------------------------------------- Cartesian Forces: Max 0.031645543 RMS 0.007502037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034830648 RMS 0.006188319 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 --- 0.00230 0.00648 0.00648 0.01715 0.01799 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04206 0.05449 0.05449 0.09092 0.09092 Eigenvalues --- 0.12675 0.12675 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22001 0.27408 0.31459 0.31462 Eigenvalues --- 0.35332 0.35333 0.35424 0.35424 0.36368 Eigenvalues --- 0.36368 0.36648 0.36649 0.36806 0.36806 Eigenvalues --- 0.62903 0.62904 RFO step: Lambda=-1.22259340D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08397656 RMS(Int)= 0.00314380 Iteration 2 RMS(Cart)= 0.00467325 RMS(Int)= 0.00009166 Iteration 3 RMS(Cart)= 0.00001328 RMS(Int)= 0.00009081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48714 -0.00513 0.00000 -0.00799 -0.00799 2.47915 R2 2.03510 0.00256 0.00000 0.00682 0.00682 2.04192 R3 2.85140 0.00890 0.00000 0.02722 0.02722 2.87862 R4 2.03079 0.00110 0.00000 0.00289 0.00289 2.03368 R5 2.02840 -0.00102 0.00000 -0.00268 -0.00268 2.02572 R6 2.04991 -0.00316 0.00000 -0.00861 -0.00861 2.04130 R7 2.05140 0.00110 0.00000 0.00301 0.00301 2.05441 R8 2.93452 0.00251 0.00000 0.00876 0.00876 2.94328 R9 2.04992 0.00004 0.00000 0.00010 0.00010 2.05001 R10 2.05138 -0.00018 0.00000 -0.00051 -0.00051 2.05088 R11 2.85144 -0.00002 0.00000 -0.00006 -0.00006 2.85138 R12 2.48715 0.00026 0.00000 0.00040 0.00040 2.48755 R13 2.03510 -0.00139 0.00000 -0.00369 -0.00369 2.03142 R14 2.02839 0.00001 0.00000 0.00003 0.00003 2.02842 R15 2.03080 0.00023 0.00000 0.00060 0.00060 2.03140 A1 2.08877 -0.00099 0.00000 -0.03110 -0.03110 2.05767 A2 2.35661 -0.03384 0.00000 -0.14570 -0.14570 2.21091 A3 1.83765 0.03483 0.00000 0.17689 0.17689 2.01454 A4 2.12624 0.00252 0.00000 0.01465 0.01464 2.14088 A5 2.12697 -0.00287 0.00000 -0.01668 -0.01669 2.11028 A6 2.02997 0.00035 0.00000 0.00205 0.00204 2.03201 A7 1.91927 -0.00328 0.00000 -0.02355 -0.02335 1.89593 A8 1.91941 -0.00108 0.00000 0.00747 0.00714 1.92655 A9 1.94339 0.00726 0.00000 0.03311 0.03300 1.97638 A10 1.87998 0.00115 0.00000 -0.00137 -0.00139 1.87859 A11 1.90953 -0.00230 0.00000 -0.01609 -0.01589 1.89364 A12 1.89094 -0.00193 0.00000 -0.00043 -0.00084 1.89010 A13 1.90952 -0.00031 0.00000 -0.00057 -0.00055 1.90897 A14 1.89092 -0.00058 0.00000 -0.00036 -0.00036 1.89056 A15 1.94341 0.00228 0.00000 0.00999 0.00999 1.95340 A16 1.88000 0.00047 0.00000 0.00145 0.00144 1.88143 A17 1.91930 -0.00128 0.00000 -0.00890 -0.00890 1.91040 A18 1.91938 -0.00062 0.00000 -0.00176 -0.00178 1.91760 A19 2.17828 -0.00107 0.00000 -0.00458 -0.00458 2.17370 A20 2.01595 0.00015 0.00000 0.00011 0.00010 2.01606 A21 2.08880 0.00091 0.00000 0.00452 0.00452 2.09332 A22 2.12700 -0.00027 0.00000 -0.00158 -0.00158 2.12542 A23 2.12622 0.00038 0.00000 0.00221 0.00221 2.12843 A24 2.02996 -0.00011 0.00000 -0.00063 -0.00063 2.02934 D1 3.14122 0.00033 0.00000 0.00816 0.00806 -3.13390 D2 0.00308 -0.00013 0.00000 -0.00228 -0.00238 0.00070 D3 0.02130 -0.00003 0.00000 -0.00119 -0.00109 0.02021 D4 -3.11684 -0.00049 0.00000 -0.01163 -0.01153 -3.12837 D5 -3.04968 0.00082 0.00000 0.02655 0.02657 -3.02311 D6 -0.98221 -0.00042 0.00000 0.01506 0.01501 -0.96720 D7 1.11401 0.00113 0.00000 0.04087 0.04112 1.15512 D8 0.11143 0.00070 0.00000 0.01942 0.01930 0.13072 D9 2.17890 -0.00055 0.00000 0.00793 0.00774 2.18664 D10 -2.00807 0.00101 0.00000 0.03374 0.03385 -1.97422 D11 -3.11078 -0.00077 0.00000 0.00249 0.00242 -3.10836 D12 -1.06571 -0.00071 0.00000 0.00371 0.00363 -1.06208 D13 1.04720 -0.00045 0.00000 0.00751 0.00744 1.05464 D14 1.04724 0.00015 0.00000 0.02130 0.02134 1.06858 D15 3.09230 0.00021 0.00000 0.02252 0.02255 3.11486 D16 -1.07797 0.00048 0.00000 0.02632 0.02636 -1.05161 D17 -0.99783 0.00114 0.00000 0.03208 0.03212 -0.96572 D18 1.04724 0.00120 0.00000 0.03330 0.03333 1.08057 D19 -3.12304 0.00147 0.00000 0.03710 0.03714 -3.08590 D20 2.00152 0.00005 0.00000 0.00149 0.00148 2.00300 D21 -1.12177 -0.00004 0.00000 -0.00119 -0.00120 -1.12298 D22 -0.11799 -0.00021 0.00000 0.00162 0.00164 -0.11636 D23 3.04189 -0.00029 0.00000 -0.00107 -0.00105 3.04085 D24 -2.18548 0.00038 0.00000 0.00634 0.00633 -2.17915 D25 0.97440 0.00030 0.00000 0.00365 0.00365 0.97805 D26 -3.12599 -0.00001 0.00000 -0.00064 -0.00064 -3.12663 D27 0.01944 -0.00003 0.00000 -0.00116 -0.00116 0.01828 D28 -0.00340 0.00007 0.00000 0.00211 0.00211 -0.00129 D29 -3.14116 0.00005 0.00000 0.00159 0.00159 -3.13957 Item Value Threshold Converged? Maximum Force 0.034831 0.000450 NO RMS Force 0.006188 0.000300 NO Maximum Displacement 0.251522 0.001800 NO RMS Displacement 0.084906 0.001200 NO Predicted change in Energy=-6.524430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726096 0.990027 0.063585 2 6 0 2.603824 0.580650 0.948516 3 1 0 1.818108 1.999728 -0.310050 4 1 0 2.588374 -0.411085 1.366108 5 1 0 3.386217 1.229520 1.289013 6 6 0 0.557945 0.189112 -0.497135 7 1 0 0.096743 0.760275 -1.289549 8 1 0 0.910931 -0.745010 -0.926904 9 6 0 -0.527738 -0.142729 0.569179 10 1 0 -1.309851 -0.740009 0.112679 11 1 0 -0.067666 -0.739567 1.350168 12 6 0 -1.131451 1.104895 1.165585 13 6 0 -2.388394 1.468335 1.021378 14 1 0 -0.455679 1.722469 1.729069 15 1 0 -2.768286 2.373863 1.454828 16 1 0 -3.092097 0.874732 0.466403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311907 0.000000 3 H 1.080539 2.053076 0.000000 4 H 2.098382 1.076179 3.035595 0.000000 5 H 2.077266 1.071965 2.368373 1.825947 0.000000 6 C 1.523301 2.535513 2.213897 2.820381 3.503126 7 H 2.130386 3.365510 2.336399 3.825287 4.205926 8 H 2.157757 2.853149 2.955853 2.860633 3.864725 9 C 2.572650 3.236334 3.296386 3.227578 4.209546 10 H 3.494625 4.214216 4.179592 4.107971 5.226458 11 H 2.804349 3.006852 3.717016 2.676322 3.976223 12 C 3.064829 3.778126 3.417327 4.021878 4.521072 13 C 4.251490 5.071048 4.444067 5.330973 5.785740 14 H 2.840854 3.357614 3.066755 3.734977 3.898309 15 H 4.904082 5.686082 4.928466 6.038014 6.262182 16 H 4.836376 5.723848 5.096921 5.893262 6.539963 6 7 8 9 10 6 C 0.000000 7 H 1.080211 0.000000 8 H 1.087145 1.749370 0.000000 9 C 1.557515 2.158764 2.161197 0.000000 10 H 2.173431 2.489097 2.452067 1.084820 0.000000 11 H 2.160177 3.040504 2.478455 1.085277 1.753398 12 C 2.541133 2.766750 3.460055 1.508886 2.131691 13 C 3.552915 3.466646 4.424957 2.502410 2.620261 14 H 2.886972 3.216060 3.874309 2.197614 3.066941 15 H 4.432506 4.282950 5.379280 3.483915 3.691150 16 H 3.836833 3.642138 4.537522 2.760748 2.430825 11 12 13 14 15 11 H 0.000000 12 C 2.137230 0.000000 13 C 3.220049 1.316354 0.000000 14 H 2.521060 1.074980 2.073837 0.000000 15 H 4.122833 2.091212 1.073395 2.418196 0.000000 16 H 3.540365 2.094269 1.074970 3.043630 1.824617 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 -1.584934 -0.177060 -0.560047 2 6 0 -2.397018 -0.632935 0.363965 3 1 0 -1.589680 -0.666411 -1.523415 4 1 0 -2.460129 -0.199497 1.346976 5 1 0 -3.043372 -1.465158 0.167139 6 6 0 -0.604465 0.980215 -0.419189 7 1 0 -0.170666 1.184691 -1.387106 8 1 0 -1.123293 1.878646 -0.094348 9 6 0 0.548029 0.690159 0.587528 10 1 0 1.187012 1.563440 0.664446 11 1 0 0.110681 0.512011 1.564675 12 6 0 1.373856 -0.501737 0.170238 13 6 0 2.641139 -0.445514 -0.181361 14 1 0 0.854863 -1.443049 0.157666 15 1 0 3.183211 -1.321185 -0.483910 16 1 0 3.191729 0.477744 -0.178928 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9050940 1.8241854 1.6976919 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 217.8191292289 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= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.024385 -0.001667 -0.002824 Ang= 2.82 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=4723001. 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) = -231.689083499 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.005520131 0.007762801 -0.006017422 2 6 0.002143036 -0.006001886 0.003095492 3 1 -0.001298452 -0.002874454 0.000783765 4 1 -0.000143280 0.000727502 -0.000302208 5 1 0.001300044 -0.000320706 0.001049732 6 6 0.001429510 -0.002417730 0.002919840 7 1 -0.001563415 -0.000082163 -0.001708506 8 1 0.001107022 0.001574481 0.000749613 9 6 0.001204259 0.001511685 -0.000073115 10 1 0.000947022 -0.000315391 -0.000742797 11 1 -0.000161051 0.000254047 0.000466941 12 6 0.000347275 0.000042782 -0.000347007 13 6 0.000009774 -0.000139830 0.000056718 14 1 0.000190039 0.000187291 0.000006518 15 1 -0.000090286 0.000017715 0.000054955 16 1 0.000098635 0.000073857 0.000007482 ------------------------------------------------------------------- Cartesian Forces: Max 0.007762801 RMS 0.002156628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007236564 RMS 0.001675160 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= -6.53D-03 DEPred=-6.52D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 5.0454D-01 7.7611D-01 Trust test= 1.00D+00 RLast= 2.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00646 0.00648 0.01694 0.01719 Eigenvalues --- 0.03198 0.03198 0.03198 0.03199 0.04078 Eigenvalues --- 0.04153 0.05427 0.05431 0.09190 0.09375 Eigenvalues --- 0.12627 0.12780 0.15736 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.17411 0.18154 0.21975 Eigenvalues --- 0.22000 0.22831 0.27631 0.31459 0.32283 Eigenvalues --- 0.35333 0.35348 0.35424 0.35597 0.36365 Eigenvalues --- 0.36600 0.36648 0.36733 0.36806 0.37065 Eigenvalues --- 0.62903 0.64116 RFO step: Lambda=-1.05704164D-03 EMin= 2.30773251D-03 Quartic linear search produced a step of 0.09074. Iteration 1 RMS(Cart)= 0.07400305 RMS(Int)= 0.00200064 Iteration 2 RMS(Cart)= 0.00266904 RMS(Int)= 0.00003935 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00003919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47915 0.00655 -0.00073 0.01147 0.01074 2.48989 R2 2.04192 -0.00307 0.00062 -0.00930 -0.00868 2.03325 R3 2.87862 -0.00358 0.00247 -0.01291 -0.01044 2.86818 R4 2.03368 -0.00079 0.00026 -0.00239 -0.00212 2.03156 R5 2.02572 0.00109 -0.00024 0.00326 0.00302 2.02874 R6 2.04130 0.00188 -0.00078 0.00593 0.00515 2.04645 R7 2.05441 -0.00129 0.00027 -0.00402 -0.00375 2.05065 R8 2.94328 -0.00251 0.00079 -0.01012 -0.00933 2.93395 R9 2.05001 -0.00020 0.00001 -0.00060 -0.00060 2.04942 R10 2.05088 0.00013 -0.00005 0.00040 0.00036 2.05123 R11 2.85138 -0.00016 -0.00001 -0.00055 -0.00055 2.85083 R12 2.48755 -0.00004 0.00004 -0.00008 -0.00005 2.48750 R13 2.03142 0.00023 -0.00033 0.00076 0.00043 2.03185 R14 2.02842 0.00007 0.00000 0.00020 0.00021 2.02863 R15 2.03140 -0.00011 0.00005 -0.00034 -0.00028 2.03112 A1 2.05767 0.00464 -0.00282 0.02552 0.02266 2.08033 A2 2.21091 -0.00724 -0.01322 -0.03255 -0.04580 2.16511 A3 2.01454 0.00260 0.01605 0.00718 0.02320 2.03774 A4 2.14088 -0.00105 0.00133 -0.00739 -0.00606 2.13481 A5 2.11028 0.00184 -0.00151 0.01283 0.01131 2.12159 A6 2.03201 -0.00080 0.00019 -0.00544 -0.00525 2.02676 A7 1.89593 0.00229 -0.00212 0.02195 0.01990 1.91583 A8 1.92655 -0.00099 0.00065 -0.01816 -0.01752 1.90903 A9 1.97638 -0.00262 0.00299 -0.01456 -0.01161 1.96477 A10 1.87859 -0.00043 -0.00013 0.00134 0.00127 1.87986 A11 1.89364 -0.00035 -0.00144 -0.00003 -0.00142 1.89222 A12 1.89010 0.00217 -0.00008 0.01030 0.01004 1.90014 A13 1.90897 -0.00082 -0.00005 -0.00884 -0.00888 1.90009 A14 1.89056 0.00066 -0.00003 0.00430 0.00427 1.89483 A15 1.95340 -0.00065 0.00091 -0.00389 -0.00299 1.95041 A16 1.88143 0.00001 0.00013 0.00178 0.00191 1.88334 A17 1.91040 0.00101 -0.00081 0.00823 0.00741 1.91781 A18 1.91760 -0.00020 -0.00016 -0.00149 -0.00165 1.91595 A19 2.17370 -0.00004 -0.00042 -0.00010 -0.00052 2.17318 A20 2.01606 0.00000 0.00001 -0.00003 -0.00002 2.01604 A21 2.09332 0.00004 0.00041 0.00014 0.00055 2.09388 A22 2.12542 0.00009 -0.00014 0.00065 0.00051 2.12592 A23 2.12843 -0.00007 0.00020 -0.00049 -0.00029 2.12813 A24 2.02934 -0.00003 -0.00006 -0.00016 -0.00021 2.02912 D1 -3.13390 0.00004 0.00073 0.00509 0.00581 -3.12809 D2 0.00070 0.00004 -0.00022 0.00541 0.00518 0.00589 D3 0.02021 -0.00021 -0.00010 -0.01082 -0.01091 0.00930 D4 -3.12837 -0.00021 -0.00105 -0.01050 -0.01154 -3.13991 D5 -3.02311 0.00029 0.00241 0.06742 0.06985 -2.95327 D6 -0.96720 0.00057 0.00136 0.07169 0.07295 -0.89425 D7 1.15512 0.00081 0.00373 0.06153 0.06537 1.22049 D8 0.13072 0.00002 0.00175 0.05173 0.05349 0.18421 D9 2.18664 0.00030 0.00070 0.05601 0.05659 2.24323 D10 -1.97422 0.00055 0.00307 0.04584 0.04901 -1.92521 D11 -3.10836 0.00108 0.00022 0.06060 0.06085 -3.04752 D12 -1.06208 0.00101 0.00033 0.06027 0.06061 -1.00147 D13 1.05464 0.00079 0.00067 0.05884 0.05953 1.11416 D14 1.06858 0.00010 0.00194 0.04224 0.04419 1.11277 D15 3.11486 0.00003 0.00205 0.04190 0.04396 -3.12437 D16 -1.05161 -0.00019 0.00239 0.04048 0.04287 -1.00874 D17 -0.96572 -0.00037 0.00291 0.03511 0.03801 -0.92771 D18 1.08057 -0.00044 0.00302 0.03477 0.03777 1.11834 D19 -3.08590 -0.00066 0.00337 0.03335 0.03669 -3.04922 D20 2.00300 -0.00027 0.00013 0.00625 0.00638 2.00938 D21 -1.12298 -0.00029 -0.00011 0.00526 0.00514 -1.11784 D22 -0.11636 0.00050 0.00015 0.01434 0.01450 -0.10186 D23 3.04085 0.00048 -0.00010 0.01334 0.01326 3.05411 D24 -2.17915 -0.00001 0.00057 0.00812 0.00869 -2.17046 D25 0.97805 -0.00003 0.00033 0.00713 0.00746 0.98551 D26 -3.12663 -0.00006 -0.00006 -0.00220 -0.00226 -3.12889 D27 0.01828 -0.00006 -0.00011 -0.00206 -0.00216 0.01612 D28 -0.00129 -0.00004 0.00019 -0.00117 -0.00098 -0.00227 D29 -3.13957 -0.00004 0.00014 -0.00103 -0.00088 -3.14045 Item Value Threshold Converged? Maximum Force 0.007237 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.222561 0.001800 NO RMS Displacement 0.074157 0.001200 NO Predicted change in Energy=-5.828939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727382 1.012958 0.081984 2 6 0 2.625534 0.520140 0.910539 3 1 0 1.811068 2.038206 -0.233494 4 1 0 2.597220 -0.500074 1.248334 5 1 0 3.435433 1.118854 1.282216 6 6 0 0.560035 0.219508 -0.476030 7 1 0 0.082410 0.779979 -1.270067 8 1 0 0.926445 -0.709014 -0.901662 9 6 0 -0.507062 -0.109239 0.602731 10 1 0 -1.261135 -0.754163 0.165012 11 1 0 -0.027087 -0.655953 1.408315 12 6 0 -1.153943 1.139772 1.148046 13 6 0 -2.424919 1.447801 0.998173 14 1 0 -0.498604 1.806744 1.678845 15 1 0 -2.837747 2.355599 1.395524 16 1 0 -3.107956 0.804086 0.474407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317593 0.000000 3 H 1.075947 2.068017 0.000000 4 H 2.099109 1.075055 3.042485 0.000000 5 H 2.090266 1.073564 2.404402 1.823370 0.000000 6 C 1.517776 2.505842 2.220714 2.764300 3.488291 7 H 2.142021 3.360065 2.376105 3.782214 4.227499 8 H 2.138749 2.771605 2.962469 2.730865 3.795450 9 C 2.554064 3.209987 3.268718 3.194702 4.184875 10 H 3.472873 4.157626 4.170679 4.015601 5.178233 11 H 2.760902 2.944040 3.651417 2.633796 3.892928 12 C 3.074834 3.837291 3.392215 4.095166 4.591385 13 C 4.274353 5.135690 4.450749 5.392465 5.876446 14 H 2.852205 3.464950 3.007524 3.884697 4.013372 15 H 4.936443 5.783732 4.936184 6.141286 6.394932 16 H 4.855731 5.757060 5.120642 5.903290 6.600574 6 7 8 9 10 6 C 0.000000 7 H 1.082934 0.000000 8 H 1.085160 1.750776 0.000000 9 C 1.552577 2.155356 2.162838 0.000000 10 H 2.162321 2.493624 2.434202 1.084505 0.000000 11 H 2.159144 3.040990 2.499606 1.085467 1.754515 12 C 2.534212 2.739579 3.456490 1.508593 2.136548 13 C 3.548511 3.446390 4.415072 2.501784 2.626251 14 H 2.878111 3.176147 3.875412 2.197517 3.071057 15 H 4.428376 4.256204 5.370107 3.483681 3.697361 16 H 3.833956 3.636236 4.523210 2.759580 2.436106 11 12 13 14 15 11 H 0.000000 12 C 2.135925 0.000000 13 C 3.216146 1.316329 0.000000 14 H 2.521981 1.075207 2.074330 0.000000 15 H 4.119395 2.091572 1.073504 2.419319 0.000000 16 H 3.534919 2.093953 1.074821 3.043800 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 -1.577978 -0.231852 -0.561992 2 6 0 -2.433127 -0.560217 0.385081 3 1 0 -1.556604 -0.805798 -1.471823 4 1 0 -2.505707 -0.014311 1.308369 5 1 0 -3.105043 -1.389899 0.272400 6 6 0 -0.602588 0.926702 -0.461938 7 1 0 -0.147918 1.107201 -1.428086 8 1 0 -1.139301 1.825642 -0.176600 9 6 0 0.527109 0.667163 0.570980 10 1 0 1.130140 1.563755 0.663871 11 1 0 0.073343 0.468575 1.536846 12 6 0 1.397432 -0.496926 0.166893 13 6 0 2.672632 -0.401700 -0.145389 14 1 0 0.905323 -1.452199 0.130139 15 1 0 3.248905 -1.258696 -0.438441 16 1 0 3.195986 0.536712 -0.118483 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3442872 1.7899746 1.6871404 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 217.9734387299 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= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.020025 0.002797 -0.001708 Ang= 2.33 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=4723031. 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) = -231.689691886 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 0.001619606 -0.000400615 0.000759705 2 6 0.000408785 0.001344919 -0.001059813 3 1 -0.000799425 -0.000236123 0.000723269 4 1 -0.000305497 -0.000119405 -0.000333918 5 1 -0.000083139 -0.000204413 0.000338827 6 6 0.000347735 0.000030652 0.000025409 7 1 0.000031231 -0.000422368 -0.000419406 8 1 -0.000243651 -0.000122649 0.000191211 9 6 -0.000391243 0.000074642 -0.000437266 10 1 -0.000531752 0.000015781 0.000419152 11 1 -0.000068024 0.000148403 -0.000168476 12 6 -0.000231662 -0.000482791 -0.000375393 13 6 0.000024716 0.000231118 0.000197877 14 1 0.000172136 0.000146127 0.000136274 15 1 -0.000014647 0.000021150 -0.000042566 16 1 0.000064830 -0.000024427 0.000045113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619606 RMS 0.000458995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031553 RMS 0.000352253 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 1 2 3 DE= -6.08D-04 DEPred=-5.83D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 8.4853D-01 6.6813D-01 Trust test= 1.04D+00 RLast= 2.23D-01 DXMaxT set to 6.68D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00479 0.00649 0.01719 0.01720 Eigenvalues --- 0.03198 0.03198 0.03199 0.03209 0.04166 Eigenvalues --- 0.04257 0.05444 0.05455 0.09190 0.09294 Eigenvalues --- 0.12539 0.13009 0.15365 0.15999 0.16000 Eigenvalues --- 0.16000 0.16027 0.17477 0.20014 0.21986 Eigenvalues --- 0.22215 0.22899 0.27721 0.31460 0.32804 Eigenvalues --- 0.35334 0.35354 0.35431 0.35640 0.36381 Eigenvalues --- 0.36544 0.36649 0.36706 0.36806 0.37007 Eigenvalues --- 0.62903 0.65415 RFO step: Lambda=-3.25643918D-04 EMin= 2.48957946D-03 Quartic linear search produced a step of 0.06928. Iteration 1 RMS(Cart)= 0.04490479 RMS(Int)= 0.00134781 Iteration 2 RMS(Cart)= 0.00178396 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48989 -0.00103 0.00074 0.00005 0.00079 2.49068 R2 2.03325 -0.00050 -0.00060 -0.00285 -0.00346 2.02979 R3 2.86818 0.00100 -0.00072 0.00210 0.00138 2.86956 R4 2.03156 0.00002 -0.00015 -0.00027 -0.00042 2.03114 R5 2.02874 -0.00006 0.00021 0.00032 0.00053 2.02927 R6 2.04645 0.00008 0.00036 0.00095 0.00131 2.04776 R7 2.05065 -0.00005 -0.00026 -0.00077 -0.00103 2.04963 R8 2.93395 0.00049 -0.00065 0.00037 -0.00027 2.93367 R9 2.04942 0.00019 -0.00004 0.00046 0.00042 2.04984 R10 2.05123 -0.00023 0.00002 -0.00063 -0.00060 2.05063 R11 2.85083 -0.00011 -0.00004 -0.00047 -0.00051 2.85032 R12 2.48750 -0.00004 0.00000 -0.00007 -0.00007 2.48743 R13 2.03185 0.00026 0.00003 0.00075 0.00078 2.03262 R14 2.02863 0.00001 0.00001 0.00006 0.00007 2.02870 R15 2.03112 -0.00005 -0.00002 -0.00018 -0.00020 2.03092 A1 2.08033 -0.00004 0.00157 0.00367 0.00523 2.08555 A2 2.16511 0.00064 -0.00317 -0.00886 -0.01204 2.15307 A3 2.03774 -0.00060 0.00161 0.00522 0.00682 2.04456 A4 2.13481 -0.00082 -0.00042 -0.00611 -0.00653 2.12828 A5 2.12159 0.00073 0.00078 0.00639 0.00717 2.12877 A6 2.02676 0.00010 -0.00036 -0.00026 -0.00063 2.02613 A7 1.91583 0.00015 0.00138 0.00276 0.00414 1.91997 A8 1.90903 0.00020 -0.00121 0.00129 0.00007 1.90910 A9 1.96477 -0.00011 -0.00080 -0.00133 -0.00214 1.96263 A10 1.87986 -0.00014 0.00009 -0.00227 -0.00217 1.87770 A11 1.89222 -0.00026 -0.00010 -0.00498 -0.00507 1.88714 A12 1.90014 0.00016 0.00070 0.00444 0.00513 1.90527 A13 1.90009 0.00073 -0.00062 0.00620 0.00558 1.90567 A14 1.89483 -0.00006 0.00030 -0.00119 -0.00091 1.89393 A15 1.95041 -0.00042 -0.00021 -0.00244 -0.00265 1.94776 A16 1.88334 -0.00011 0.00013 0.00029 0.00042 1.88377 A17 1.91781 -0.00021 0.00051 0.00010 0.00062 1.91843 A18 1.91595 0.00008 -0.00011 -0.00282 -0.00294 1.91301 A19 2.17318 0.00041 -0.00004 0.00176 0.00173 2.17491 A20 2.01604 -0.00023 0.00000 -0.00111 -0.00111 2.01493 A21 2.09388 -0.00019 0.00004 -0.00064 -0.00060 2.09327 A22 2.12592 0.00007 0.00004 0.00051 0.00054 2.12647 A23 2.12813 -0.00009 -0.00002 -0.00060 -0.00062 2.12752 A24 2.02912 0.00002 -0.00001 0.00009 0.00008 2.02920 D1 -3.12809 0.00000 0.00040 -0.00151 -0.00111 -3.12920 D2 0.00589 0.00012 0.00036 0.00184 0.00220 0.00809 D3 0.00930 0.00020 -0.00076 0.00745 0.00669 0.01599 D4 -3.13991 0.00032 -0.00080 0.01081 0.01000 -3.12991 D5 -2.95327 0.00030 0.00484 0.08410 0.08893 -2.86434 D6 -0.89425 0.00034 0.00505 0.08374 0.08878 -0.80547 D7 1.22049 0.00060 0.00453 0.08939 0.09392 1.31442 D8 0.18421 0.00050 0.00371 0.09286 0.09656 0.28077 D9 2.24323 0.00054 0.00392 0.09250 0.09641 2.33964 D10 -1.92521 0.00080 0.00340 0.09815 0.10155 -1.82366 D11 -3.04752 -0.00028 0.00422 -0.02442 -0.02020 -3.06772 D12 -1.00147 -0.00004 0.00420 -0.02131 -0.01711 -1.01858 D13 1.11416 -0.00025 0.00412 -0.02718 -0.02305 1.09111 D14 1.11277 -0.00022 0.00306 -0.02360 -0.02054 1.09223 D15 -3.12437 0.00002 0.00305 -0.02048 -0.01744 3.14137 D16 -1.00874 -0.00019 0.00297 -0.02635 -0.02338 -1.03212 D17 -0.92771 0.00000 0.00263 -0.02058 -0.01794 -0.94565 D18 1.11834 0.00024 0.00262 -0.01746 -0.01485 1.10349 D19 -3.04922 0.00004 0.00254 -0.02333 -0.02079 -3.07000 D20 2.00938 0.00030 0.00044 0.00938 0.00982 2.01920 D21 -1.11784 0.00029 0.00036 0.00856 0.00892 -1.10892 D22 -0.10186 -0.00021 0.00100 0.00310 0.00410 -0.09776 D23 3.05411 -0.00022 0.00092 0.00228 0.00320 3.05731 D24 -2.17046 0.00000 0.00060 0.00439 0.00499 -2.16546 D25 0.98551 -0.00001 0.00052 0.00357 0.00409 0.98960 D26 -3.12889 0.00003 -0.00016 0.00052 0.00036 -3.12853 D27 0.01612 0.00003 -0.00015 0.00032 0.00017 0.01629 D28 -0.00227 0.00004 -0.00007 0.00137 0.00130 -0.00097 D29 -3.14045 0.00004 -0.00006 0.00117 0.00111 -3.13934 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.187906 0.001800 NO RMS Displacement 0.044984 0.001200 NO Predicted change in Energy=-1.753845D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.713804 1.023129 0.107991 2 6 0 2.652428 0.514859 0.881168 3 1 0 1.744041 2.066814 -0.144076 4 1 0 2.666752 -0.525999 1.148898 5 1 0 3.449669 1.115374 1.277306 6 6 0 0.564712 0.206949 -0.457074 7 1 0 0.090177 0.746751 -1.268047 8 1 0 0.948837 -0.722689 -0.862800 9 6 0 -0.517363 -0.111154 0.609684 10 1 0 -1.271672 -0.755631 0.171166 11 1 0 -0.048674 -0.652283 1.425192 12 6 0 -1.160672 1.145824 1.139965 13 6 0 -2.429224 1.460046 0.982916 14 1 0 -0.503524 1.814071 1.667746 15 1 0 -2.838351 2.374042 1.369855 16 1 0 -3.113865 0.815101 0.462983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318013 0.000000 3 H 1.074119 2.069990 0.000000 4 H 2.095565 1.074835 3.040700 0.000000 5 H 2.095003 1.073842 2.415519 1.823061 0.000000 6 C 1.518505 2.498852 2.224384 2.744983 3.486587 7 H 2.146166 3.352318 2.396068 3.755031 4.230945 8 H 2.139039 2.734076 2.988351 2.652705 3.769973 9 C 2.552724 3.242403 3.228878 3.255985 4.205644 10 H 3.475780 4.185310 4.142476 4.064465 5.197622 11 H 2.765565 2.992346 3.615234 2.732366 3.922357 12 C 3.056573 3.873607 3.306712 4.176631 4.612487 13 C 4.256885 5.169809 4.365137 5.471827 5.896342 14 H 2.823998 3.502383 2.897952 3.974390 4.033405 15 H 4.913184 5.817562 4.835773 6.226172 6.413424 16 H 4.845171 5.789228 5.053174 5.973656 6.620670 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.084617 1.749508 0.000000 9 C 1.552433 2.151971 2.166085 0.000000 10 H 2.166461 2.486588 2.449660 1.084726 0.000000 11 H 2.158112 3.038110 2.496977 1.085147 1.754705 12 C 2.531594 2.742700 3.457230 1.508323 2.136919 13 C 3.550700 3.452971 4.425189 2.502636 2.628325 14 H 2.870336 3.179707 3.866286 2.196857 3.071348 15 H 4.428859 4.264139 5.377480 3.484401 3.699486 16 H 3.840349 3.642393 4.541811 2.760669 2.438449 11 12 13 14 15 11 H 0.000000 12 C 2.133327 0.000000 13 C 3.213186 1.316291 0.000000 14 H 2.519647 1.075617 2.074282 0.000000 15 H 4.116309 2.091883 1.073543 2.419447 0.000000 16 H 3.531920 2.093476 1.074718 3.043563 1.824451 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 -1.557842 -0.285493 -0.540455 2 6 0 -2.465608 -0.521963 0.385397 3 1 0 -1.469374 -0.953296 -1.377081 4 1 0 -2.595753 0.126225 1.232854 5 1 0 -3.120991 -1.371140 0.335315 6 6 0 -0.605619 0.896432 -0.493727 7 1 0 -0.154195 1.047536 -1.467190 8 1 0 -1.159625 1.795470 -0.246337 9 6 0 0.534062 0.698983 0.541738 10 1 0 1.136277 1.600136 0.585232 11 1 0 0.088712 0.547244 1.519584 12 6 0 1.402991 -0.483348 0.192319 13 6 0 2.677319 -0.405936 -0.128178 14 1 0 0.909725 -1.439113 0.204691 15 1 0 3.251611 -1.277012 -0.380984 16 1 0 3.201784 0.531899 -0.148651 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4761606 1.7805479 1.6761800 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 217.9087456618 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= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999632 0.027057 0.001866 -0.000192 Ang= 3.11 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=4723011. 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) = -231.689996345 A.U. after 11 cycles NFock= 11 Conv=0.30D-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 0.001624151 -0.003232395 0.001569198 2 6 0.000144276 0.001841444 -0.001019647 3 1 -0.001010103 0.000807818 0.000343921 4 1 -0.000046623 -0.000362838 -0.000157349 5 1 -0.000350801 -0.000010979 -0.000135569 6 6 -0.000235685 0.001230222 -0.001426179 7 1 0.000679663 -0.000092175 -0.000322630 8 1 -0.000299810 -0.000535762 0.000648210 9 6 -0.000146056 0.000248734 0.000378010 10 1 -0.000146129 0.000177925 0.000070655 11 1 0.000246061 -0.000134710 0.000006376 12 6 -0.000408961 -0.000074759 -0.000114043 13 6 0.000033297 0.000191238 0.000104035 14 1 -0.000091197 0.000006525 0.000084177 15 1 0.000019055 -0.000037904 0.000010019 16 1 -0.000011137 -0.000022382 -0.000039186 ------------------------------------------------------------------- Cartesian Forces: Max 0.003232395 RMS 0.000759422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002274521 RMS 0.000475514 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.04D-04 DEPred=-1.75D-04 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 1.1237D+00 7.2180D-01 Trust test= 1.74D+00 RLast= 2.41D-01 DXMaxT set to 7.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00039 0.00277 0.00665 0.01708 0.01721 Eigenvalues --- 0.03191 0.03198 0.03199 0.03228 0.04195 Eigenvalues --- 0.04482 0.05444 0.05624 0.09228 0.09384 Eigenvalues --- 0.12821 0.13466 0.15989 0.16000 0.16000 Eigenvalues --- 0.16003 0.16774 0.17323 0.21650 0.22024 Eigenvalues --- 0.22620 0.27350 0.29258 0.31619 0.34297 Eigenvalues --- 0.35350 0.35398 0.35520 0.35928 0.36384 Eigenvalues --- 0.36629 0.36651 0.36804 0.36826 0.46176 Eigenvalues --- 0.62903 0.67844 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.80686446D-05. DidBck=F Rises=F RFO-DIIS coefs: 5.45271 -4.45271 Iteration 1 RMS(Cart)= 0.11720496 RMS(Int)= 0.31742312 Iteration 2 RMS(Cart)= 0.11039022 RMS(Int)= 0.25787610 Iteration 3 RMS(Cart)= 0.10721712 RMS(Int)= 0.19845812 Iteration 4 RMS(Cart)= 0.10568268 RMS(Int)= 0.13907763 Iteration 5 RMS(Cart)= 0.10448885 RMS(Int)= 0.07975060 Iteration 6 RMS(Cart)= 0.10366516 RMS(Int)= 0.02091688 Iteration 7 RMS(Cart)= 0.03570187 RMS(Int)= 0.00073180 Iteration 8 RMS(Cart)= 0.00105613 RMS(Int)= 0.00028281 Iteration 9 RMS(Cart)= 0.00000050 RMS(Int)= 0.00028281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49068 -0.00152 0.00353 0.00347 0.00701 2.49769 R2 2.02979 0.00068 -0.01539 -0.01311 -0.02850 2.00129 R3 2.86956 -0.00002 0.00614 -0.00582 0.00032 2.86988 R4 2.03114 0.00031 -0.00186 0.00041 -0.00144 2.02970 R5 2.02927 -0.00032 0.00234 0.00108 0.00342 2.03269 R6 2.04776 -0.00010 0.00583 0.00879 0.01462 2.06237 R7 2.04963 0.00011 -0.00457 -0.00648 -0.01104 2.03859 R8 2.93367 0.00062 -0.00122 -0.00041 -0.00163 2.93204 R9 2.04984 -0.00003 0.00186 0.00027 0.00213 2.05196 R10 2.05063 0.00018 -0.00269 0.00081 -0.00188 2.04875 R11 2.85032 0.00026 -0.00227 0.00171 -0.00055 2.84977 R12 2.48743 -0.00002 -0.00032 -0.00041 -0.00073 2.48670 R13 2.03262 -0.00001 0.00345 0.00276 0.00621 2.03884 R14 2.02870 -0.00004 0.00033 0.00004 0.00037 2.02907 R15 2.03092 0.00004 -0.00087 -0.00044 -0.00131 2.02961 A1 2.08555 -0.00056 0.02327 0.03550 0.05782 2.14337 A2 2.15307 0.00227 -0.05361 -0.06386 -0.11842 2.03465 A3 2.04456 -0.00172 0.03035 0.02823 0.05763 2.10219 A4 2.12828 -0.00011 -0.02908 -0.03264 -0.06174 2.06654 A5 2.12877 -0.00013 0.03195 0.03356 0.06548 2.19425 A6 2.02613 0.00025 -0.00280 -0.00093 -0.00375 2.02238 A7 1.91997 -0.00021 0.01844 0.02533 0.04312 1.96309 A8 1.90910 0.00039 0.00032 -0.00692 -0.00630 1.90280 A9 1.96263 -0.00032 -0.00952 -0.02759 -0.03702 1.92561 A10 1.87770 0.00002 -0.00966 0.00001 -0.00941 1.86828 A11 1.88714 0.00040 -0.02259 -0.00860 -0.03073 1.85641 A12 1.90527 -0.00027 0.02283 0.01896 0.04199 1.94726 A13 1.90567 -0.00002 0.02485 0.00790 0.03276 1.93843 A14 1.89393 -0.00031 -0.00404 -0.00480 -0.00923 1.88470 A15 1.94776 0.00055 -0.01179 0.00081 -0.01118 1.93659 A16 1.88377 0.00012 0.00188 0.00563 0.00747 1.89124 A17 1.91843 -0.00036 0.00274 -0.00366 -0.00089 1.91753 A18 1.91301 0.00002 -0.01309 -0.00567 -0.01906 1.89395 A19 2.17491 0.00020 0.00768 0.00946 0.01709 2.19199 A20 2.01493 -0.00001 -0.00495 -0.00337 -0.00838 2.00655 A21 2.09327 -0.00019 -0.00269 -0.00591 -0.00865 2.08462 A22 2.12647 -0.00001 0.00242 0.00216 0.00458 2.13105 A23 2.12752 -0.00001 -0.00276 -0.00260 -0.00537 2.12215 A24 2.02920 0.00002 0.00034 0.00044 0.00078 2.02998 D1 -3.12920 0.00008 -0.00494 0.00866 0.00366 -3.12554 D2 0.00809 0.00000 0.00980 0.00512 0.01487 0.02295 D3 0.01599 0.00022 0.02981 0.05280 0.08266 0.09865 D4 -3.12991 0.00014 0.04455 0.04926 0.09387 -3.03604 D5 -2.86434 0.00051 0.39599 0.81106 1.20675 -1.65759 D6 -0.80547 0.00064 0.39532 0.82191 1.21725 0.41178 D7 1.31442 0.00036 0.41822 0.82280 1.24149 2.55591 D8 0.28077 0.00064 0.42997 0.85422 1.28375 1.56453 D9 2.33964 0.00077 0.42929 0.86507 1.29426 -2.64928 D10 -1.82366 0.00049 0.45219 0.86596 1.31850 -0.50516 D11 -3.06772 -0.00013 -0.08997 0.01212 -0.07746 3.13800 D12 -1.01858 -0.00018 -0.07617 0.02054 -0.05526 -1.07383 D13 1.09111 -0.00001 -0.10263 0.01082 -0.09136 0.99975 D14 1.09223 0.00007 -0.09146 0.00384 -0.08801 1.00422 D15 3.14137 0.00002 -0.07767 0.01227 -0.06580 3.07557 D16 -1.03212 0.00018 -0.10412 0.00254 -0.10191 -1.13403 D17 -0.94565 -0.00003 -0.07990 -0.00168 -0.08162 -1.02728 D18 1.10349 -0.00008 -0.06610 0.00675 -0.05942 1.04407 D19 -3.07000 0.00009 -0.09256 -0.00298 -0.09552 3.11766 D20 2.01920 0.00002 0.04373 0.01720 0.06081 2.08001 D21 -1.10892 -0.00002 0.03970 0.00135 0.04093 -1.06799 D22 -0.09776 -0.00007 0.01826 0.00917 0.02745 -0.07031 D23 3.05731 -0.00010 0.01424 -0.00668 0.00756 3.06487 D24 -2.16546 -0.00001 0.02224 0.00793 0.03029 -2.13517 D25 0.98960 -0.00004 0.01822 -0.00792 0.01041 1.00001 D26 -3.12853 -0.00004 0.00160 -0.01025 -0.00864 -3.13717 D27 0.01629 -0.00004 0.00077 -0.01074 -0.00996 0.00633 D28 -0.00097 0.00000 0.00578 0.00629 0.01207 0.01109 D29 -3.13934 0.00000 0.00496 0.00580 0.01075 -3.12859 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 2.741908 0.001800 NO RMS Displacement 0.606166 0.001200 NO Predicted change in Energy=-1.933197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.629702 0.920694 0.582923 2 6 0 2.905715 0.633227 0.392911 3 1 0 1.305458 1.685042 1.240343 4 1 0 3.155765 -0.146595 -0.302057 5 1 0 3.736548 1.110681 0.881560 6 6 0 0.620296 0.021911 -0.109650 7 1 0 0.293522 0.424041 -1.070160 8 1 0 1.078289 -0.934734 -0.306691 9 6 0 -0.656332 -0.125134 0.759816 10 1 0 -1.388237 -0.763161 0.273697 11 1 0 -0.370806 -0.586598 1.698386 12 6 0 -1.266308 1.222150 1.054624 13 6 0 -2.474323 1.609084 0.704503 14 1 0 -0.631786 1.898529 1.605922 15 1 0 -2.851477 2.586168 0.941097 16 1 0 -3.138950 0.959901 0.165651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.321722 0.000000 3 H 1.059038 2.094105 0.000000 4 H 2.061835 1.074071 3.026140 0.000000 5 H 2.136370 1.075651 2.523650 1.821813 0.000000 6 C 1.518673 2.418556 2.248984 2.548336 3.446584 7 H 2.182825 3.001314 2.820028 3.017953 4.016854 8 H 2.130278 2.507475 3.050925 2.221956 3.558371 9 C 2.520119 3.660315 2.712243 3.957286 4.565025 10 H 3.469719 4.516872 3.766178 4.621645 5.490374 11 H 2.741938 3.732001 2.860072 4.078245 4.518663 12 C 2.949619 4.265028 2.619683 4.823772 5.007089 13 C 4.163134 5.476696 3.818329 5.982764 6.233352 14 H 2.667774 3.947948 1.982962 4.708339 4.497526 15 H 4.794065 6.104076 4.263999 6.715682 6.751495 16 H 4.787034 6.057750 4.629639 6.408317 6.914313 6 7 8 9 10 6 C 0.000000 7 H 1.091361 0.000000 8 H 1.078773 1.744996 0.000000 9 C 1.551571 2.133689 2.191300 0.000000 10 H 2.190320 2.458396 2.539692 1.085853 0.000000 11 H 2.149782 3.021187 2.498281 1.084153 1.759568 12 C 2.520988 2.754043 3.464456 1.508031 2.136861 13 C 3.571923 3.494957 4.484928 2.513099 2.644376 14 H 2.834183 3.192448 3.822280 2.193561 3.071097 15 H 4.442150 4.314043 5.421880 3.493234 3.715441 16 H 3.884270 3.687308 4.647349 2.773757 2.458783 11 12 13 14 15 11 H 0.000000 12 C 2.118471 0.000000 13 C 3.199001 1.315904 0.000000 14 H 2.500503 1.078905 2.071540 0.000000 15 H 4.098006 2.094325 1.073738 2.416996 0.000000 16 H 3.521868 2.089459 1.074025 3.039947 1.824472 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 -1.440379 -0.492212 -0.006370 2 6 0 -2.758115 -0.393108 -0.032802 3 1 0 -0.937141 -1.369521 0.307707 4 1 0 -3.194566 0.525418 -0.378417 5 1 0 -3.451589 -1.157476 0.270282 6 6 0 -0.657577 0.763642 -0.347573 7 1 0 -0.367950 0.801972 -1.399104 8 1 0 -1.277084 1.626337 -0.158576 9 6 0 0.659511 0.816881 0.470850 10 1 0 1.230833 1.709187 0.233245 11 1 0 0.398954 0.848251 1.522759 12 6 0 1.499264 -0.410716 0.221898 13 6 0 2.712603 -0.418262 -0.287374 14 1 0 1.036073 -1.343887 0.502404 15 1 0 3.259769 -1.328648 -0.444600 16 1 0 3.210868 0.491025 -0.567475 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2286641 1.6743218 1.5363132 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 217.2431929358 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= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996674 0.081469 -0.001804 -0.001213 Ang= 9.35 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=4722876. 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) = -231.682127530 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0016 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 0.022924992 -0.025741505 -0.015061707 2 6 0.001096437 0.006736330 0.004342418 3 1 -0.000748982 0.006517885 0.003335369 4 1 0.004672824 -0.001646540 0.002353211 5 1 -0.004129516 0.004068019 -0.001427144 6 6 -0.021467665 0.014640392 -0.002480542 7 1 0.004728949 0.003081085 0.003114219 8 1 -0.001558652 -0.003123773 0.001964173 9 6 -0.000279648 -0.003154014 0.002273510 10 1 0.002315462 0.000122620 -0.000051579 11 1 -0.000818550 -0.002633408 0.001507233 12 6 -0.001151847 0.003457351 0.002797618 13 6 0.000155381 -0.001259961 -0.000965719 14 1 -0.005603208 -0.000724703 -0.001387223 15 1 0.000436518 -0.000355991 0.000300071 16 1 -0.000572495 0.000016213 -0.000613908 ------------------------------------------------------------------- Cartesian Forces: Max 0.025741505 RMS 0.007112748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028930460 RMS 0.006543850 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 7.87D-03 DEPred=-1.93D-03 R=-4.07D+00 Trust test=-4.07D+00 RLast= 3.11D+00 DXMaxT set to 3.61D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00118 0.00335 0.00670 0.01718 0.01781 Eigenvalues --- 0.03198 0.03199 0.03234 0.03272 0.04305 Eigenvalues --- 0.04743 0.05564 0.05744 0.08953 0.09361 Eigenvalues --- 0.12712 0.13329 0.15805 0.15991 0.16000 Eigenvalues --- 0.16001 0.16474 0.17124 0.19922 0.21999 Eigenvalues --- 0.23621 0.27229 0.30685 0.32516 0.34337 Eigenvalues --- 0.35350 0.35394 0.35561 0.36013 0.36447 Eigenvalues --- 0.36642 0.36658 0.36805 0.36825 0.47482 Eigenvalues --- 0.62904 0.67509 RFO step: Lambda=-4.68870095D-04 EMin= 1.18056578D-03 Quartic linear search produced a step of -0.85436. Iteration 1 RMS(Cart)= 0.12056219 RMS(Int)= 0.22430782 Iteration 2 RMS(Cart)= 0.10291310 RMS(Int)= 0.16495001 Iteration 3 RMS(Cart)= 0.10214067 RMS(Int)= 0.10547839 Iteration 4 RMS(Cart)= 0.10307521 RMS(Int)= 0.04626085 Iteration 5 RMS(Cart)= 0.08022843 RMS(Int)= 0.00354313 Iteration 6 RMS(Cart)= 0.00490585 RMS(Int)= 0.00006025 Iteration 7 RMS(Cart)= 0.00001048 RMS(Int)= 0.00005939 Iteration 8 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49769 -0.00117 -0.00599 -0.00022 -0.00621 2.49149 R2 2.00129 0.00700 0.02435 -0.00306 0.02129 2.02258 R3 2.86988 0.00693 -0.00027 0.00546 0.00518 2.87506 R4 2.02970 0.00076 0.00123 -0.00042 0.00082 2.03052 R5 2.03269 -0.00203 -0.00292 -0.00004 -0.00296 2.02972 R6 2.06237 -0.00302 -0.01249 0.00106 -0.01143 2.05094 R7 2.03859 0.00175 0.00944 -0.00078 0.00865 2.04724 R8 2.93204 0.00713 0.00139 0.00388 0.00527 2.93731 R9 2.05196 -0.00161 -0.00182 0.00038 -0.00144 2.05053 R10 2.04875 0.00221 0.00161 -0.00049 0.00112 2.04987 R11 2.84977 0.00376 0.00047 0.00055 0.00102 2.85079 R12 2.48670 -0.00015 0.00062 -0.00019 0.00043 2.48713 R13 2.03884 -0.00446 -0.00531 0.00020 -0.00511 2.03372 R14 2.02907 -0.00041 -0.00031 -0.00004 -0.00035 2.02872 R15 2.02961 0.00065 0.00112 -0.00016 0.00096 2.03058 A1 2.14337 -0.01604 -0.04940 -0.00175 -0.05109 2.09228 A2 2.03465 0.02893 0.10117 0.01611 0.11734 2.15199 A3 2.10219 -0.01264 -0.04924 -0.01415 -0.06334 2.03885 A4 2.06654 0.00932 0.05275 -0.00511 0.04765 2.11419 A5 2.19425 -0.00901 -0.05594 0.00569 -0.05024 2.14400 A6 2.02238 -0.00030 0.00320 -0.00061 0.00260 2.02499 A7 1.96309 -0.00881 -0.03684 0.00227 -0.03465 1.92843 A8 1.90280 -0.00628 0.00538 -0.00251 0.00292 1.90572 A9 1.92561 0.02239 0.03163 0.00935 0.04096 1.96657 A10 1.86828 0.00416 0.00804 -0.00413 0.00380 1.87208 A11 1.85641 -0.00136 0.02625 -0.00373 0.02243 1.87884 A12 1.94726 -0.01092 -0.03587 -0.00165 -0.03755 1.90970 A13 1.93843 -0.00644 -0.02799 0.00476 -0.02321 1.91522 A14 1.88470 -0.00142 0.00788 0.00109 0.00896 1.89366 A15 1.93659 0.01342 0.00955 0.00289 0.01243 1.94902 A16 1.89124 0.00111 -0.00638 -0.00266 -0.00897 1.88227 A17 1.91753 -0.00535 0.00076 -0.00613 -0.00532 1.91221 A18 1.89395 -0.00141 0.01628 -0.00005 0.01622 1.91017 A19 2.19199 -0.00454 -0.01460 0.00116 -0.01342 2.17857 A20 2.00655 0.00590 0.00716 0.00197 0.00915 2.01570 A21 2.08462 -0.00136 0.00739 -0.00315 0.00426 2.08889 A22 2.13105 -0.00087 -0.00392 0.00040 -0.00352 2.12754 A23 2.12215 0.00085 0.00458 -0.00065 0.00393 2.12608 A24 2.02998 0.00001 -0.00067 0.00025 -0.00042 2.02957 D1 -3.12554 -0.00087 -0.00313 -0.00315 -0.00612 -3.13165 D2 0.02295 -0.00150 -0.01270 0.00208 -0.01046 0.01249 D3 0.09865 -0.00386 -0.07062 -0.00534 -0.07612 0.02253 D4 -3.03604 -0.00449 -0.08020 -0.00011 -0.08047 -3.11651 D5 -1.65759 0.00454 -1.03100 0.12723 -0.90387 -2.56146 D6 0.41178 0.00015 -1.03997 0.12183 -0.91825 -0.50647 D7 2.55591 -0.00311 -1.06068 0.12418 -0.93660 1.61930 D8 1.56453 0.00186 -1.09679 0.12451 -0.97216 0.59236 D9 -2.64928 -0.00253 -1.10576 0.11911 -0.98655 2.64735 D10 -0.50516 -0.00579 -1.12647 0.12146 -1.00490 -1.51006 D11 3.13800 0.00246 0.06618 0.03632 0.10254 -3.04264 D12 -1.07383 -0.00081 0.04721 0.03652 0.08375 -0.99009 D13 0.99975 0.00440 0.07805 0.03881 0.11692 1.11667 D14 1.00422 0.00100 0.07519 0.03046 0.10566 1.10988 D15 3.07557 -0.00227 0.05622 0.03066 0.08687 -3.12075 D16 -1.13403 0.00294 0.08706 0.03295 0.12004 -1.01398 D17 -1.02728 0.00254 0.06974 0.03846 0.10815 -0.91913 D18 1.04407 -0.00073 0.05076 0.03865 0.08935 1.13343 D19 3.11766 0.00448 0.08161 0.04095 0.12253 -3.04299 D20 2.08001 -0.00319 -0.05195 -0.00062 -0.05258 2.02743 D21 -1.06799 -0.00345 -0.03497 -0.00336 -0.03832 -1.10631 D22 -0.07031 -0.00045 -0.02345 -0.00439 -0.02787 -0.09818 D23 3.06487 -0.00072 -0.00646 -0.00712 -0.01360 3.05127 D24 -2.13517 0.00211 -0.02588 0.00238 -0.02348 -2.15866 D25 1.00001 0.00185 -0.00889 -0.00036 -0.00922 0.99079 D26 -3.13717 -0.00032 0.00739 -0.00019 0.00718 -3.13000 D27 0.00633 -0.00041 0.00851 -0.00089 0.00761 0.01394 D28 0.01109 -0.00007 -0.01031 0.00264 -0.00766 0.00344 D29 -3.12859 -0.00016 -0.00918 0.00195 -0.00722 -3.13581 Item Value Threshold Converged? Maximum Force 0.028930 0.000450 NO RMS Force 0.006544 0.000300 NO Maximum Displacement 2.028751 0.001800 NO RMS Displacement 0.461593 0.001200 NO Predicted change in Energy=-2.624903D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714089 1.012650 0.213955 2 6 0 2.793532 0.472947 0.744804 3 1 0 1.607028 2.077311 0.189818 4 1 0 2.926004 -0.593025 0.771512 5 1 0 3.585715 1.057173 1.174667 6 6 0 0.571569 0.194512 -0.369147 7 1 0 0.121727 0.714631 -1.208802 8 1 0 0.960975 -0.744429 -0.743851 9 6 0 -0.552237 -0.088688 0.666658 10 1 0 -1.290479 -0.755434 0.233210 11 1 0 -0.113131 -0.590200 1.522428 12 6 0 -1.224885 1.183057 1.120523 13 6 0 -2.489630 1.480588 0.910511 14 1 0 -0.593707 1.878998 1.645392 15 1 0 -2.917965 2.406049 1.246023 16 1 0 -3.151530 0.809068 0.395173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318438 0.000000 3 H 1.070302 2.071180 0.000000 4 H 2.087535 1.074503 3.034594 0.000000 5 H 2.104266 1.074084 2.434299 1.822335 0.000000 6 C 1.521417 2.501107 2.220259 2.732157 3.494656 7 H 2.156077 3.318664 2.453396 3.673633 4.218705 8 H 2.138201 2.656382 3.041601 2.486079 3.716953 9 C 2.560102 3.393481 3.095376 3.516179 4.323624 10 H 3.486247 4.295323 4.052391 4.253807 5.286696 11 H 2.760428 3.191187 3.442442 3.130532 4.064018 12 C 3.080336 4.097939 3.112175 4.528373 4.812552 13 C 4.286654 5.380948 4.202152 5.800714 6.095808 14 H 2.850525 3.776431 2.645989 4.388956 4.285387 15 H 4.945973 6.050562 4.658240 6.585710 6.642470 16 H 4.873246 5.964812 4.928943 6.248513 6.786725 6 7 8 9 10 6 C 0.000000 7 H 1.085312 0.000000 8 H 1.083352 1.746246 0.000000 9 C 1.554360 2.148697 2.170102 0.000000 10 H 2.175420 2.496961 2.454346 1.085093 0.000000 11 H 2.159315 3.036010 2.512670 1.084744 1.753720 12 C 2.534480 2.731033 3.459636 1.508571 2.132926 13 C 3.558435 3.449256 4.426544 2.505111 2.626118 14 H 2.872931 3.164494 3.874002 2.198052 3.069199 15 H 4.435822 4.257557 5.378781 3.486552 3.697225 16 H 3.850108 3.646350 4.541303 2.763330 2.436680 11 12 13 14 15 11 H 0.000000 12 C 2.131188 0.000000 13 C 3.210973 1.316134 0.000000 14 H 2.518534 1.076201 2.072029 0.000000 15 H 4.113514 2.092362 1.073553 2.416496 0.000000 16 H 3.529946 2.092357 1.074534 3.041423 1.824512 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 -1.541955 -0.406363 -0.419314 2 6 0 -2.629762 -0.397402 0.325585 3 1 0 -1.278080 -1.287188 -0.967096 4 1 0 -2.918549 0.478662 0.876650 5 1 0 -3.275545 -1.250031 0.423791 6 6 0 -0.603058 0.784597 -0.540950 7 1 0 -0.169133 0.826347 -1.534865 8 1 0 -1.166787 1.698555 -0.397627 9 6 0 0.566149 0.732827 0.481943 10 1 0 1.146046 1.648018 0.422168 11 1 0 0.147264 0.669325 1.480528 12 6 0 1.466886 -0.452657 0.238869 13 6 0 2.733444 -0.375094 -0.110451 14 1 0 1.006128 -1.417401 0.362074 15 1 0 3.329341 -1.251481 -0.281826 16 1 0 3.229086 0.569745 -0.237894 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4261042 1.6886152 1.5903144 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 216.7684164198 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= 9.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997991 0.063191 0.004549 -0.000293 Ang= 7.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 -0.031120 0.004437 0.001021 Ang= -3.60 deg. Keep R1 ints in memory in canonical form, NReq=4722935. 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) = -231.690823433 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.000459028 -0.006521045 -0.000087460 2 6 -0.001964059 0.000026630 -0.000788170 3 1 -0.001061443 0.003609265 0.000511515 4 1 0.000752698 -0.000604383 0.000102417 5 1 -0.001171607 0.000865326 -0.000844130 6 6 0.000329166 0.002055210 -0.001808425 7 1 0.001920832 0.000896060 0.000211785 8 1 -0.000055908 -0.001510747 0.001330724 9 6 0.000193320 0.000881185 0.001760904 10 1 0.000888162 0.000270036 -0.001013494 11 1 0.000769649 -0.000466421 0.000150434 12 6 0.000316552 0.000745242 0.000805067 13 6 -0.000031811 -0.000068196 -0.000315499 14 1 -0.000343135 -0.000025010 0.000058244 15 1 0.000087993 -0.000117107 0.000088373 16 1 -0.000171380 -0.000036044 -0.000162283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006521045 RMS 0.001368261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004766301 RMS 0.001122308 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -8.27D-04 DEPred=-2.62D-04 R= 3.15D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-01 DXNew= 6.0696D-01 2.2673D+00 Trust test= 3.15D+00 RLast= 7.56D-01 DXMaxT set to 6.07D-01 ITU= 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00349 0.00671 0.01717 0.01760 Eigenvalues --- 0.03198 0.03199 0.03234 0.03263 0.04170 Eigenvalues --- 0.04669 0.05516 0.05775 0.09285 0.09602 Eigenvalues --- 0.12783 0.13612 0.15654 0.15991 0.16000 Eigenvalues --- 0.16002 0.16412 0.17960 0.19776 0.22037 Eigenvalues --- 0.23912 0.27290 0.30655 0.32470 0.35336 Eigenvalues --- 0.35390 0.35443 0.35567 0.36351 0.36641 Eigenvalues --- 0.36656 0.36770 0.36807 0.39840 0.51453 Eigenvalues --- 0.62908 0.68153 RFO step: Lambda=-5.92419071D-04 EMin= 5.86595500D-04 Quartic linear search produced a step of 0.48639. Iteration 1 RMS(Cart)= 0.09872116 RMS(Int)= 0.02410658 Iteration 2 RMS(Cart)= 0.04022030 RMS(Int)= 0.00094623 Iteration 3 RMS(Cart)= 0.00132379 RMS(Int)= 0.00001747 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00001745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49149 -0.00268 0.00039 -0.00308 -0.00269 2.48880 R2 2.02258 0.00368 -0.00351 0.00536 0.00185 2.02443 R3 2.87506 -0.00477 0.00268 -0.01305 -0.01038 2.86469 R4 2.03052 0.00069 -0.00030 0.00081 0.00051 2.03102 R5 2.02972 -0.00073 0.00022 -0.00121 -0.00098 2.02874 R6 2.05094 -0.00053 0.00155 0.00025 0.00180 2.05274 R7 2.04724 0.00083 -0.00116 0.00129 0.00013 2.04737 R8 2.93731 -0.00054 0.00177 -0.00192 -0.00015 2.93717 R9 2.05053 -0.00037 0.00034 -0.00031 0.00002 2.05055 R10 2.04987 0.00065 -0.00037 0.00058 0.00021 2.05008 R11 2.85079 0.00063 0.00023 0.00125 0.00147 2.85226 R12 2.48713 0.00012 -0.00014 0.00006 -0.00008 2.48705 R13 2.03372 -0.00019 0.00054 0.00058 0.00111 2.03484 R14 2.02872 -0.00011 0.00001 -0.00021 -0.00020 2.02852 R15 2.03058 0.00021 -0.00017 0.00025 0.00008 2.03066 A1 2.09228 -0.00046 0.00327 0.00290 0.00614 2.09842 A2 2.15199 0.00165 -0.00053 0.00597 0.00541 2.15740 A3 2.03885 -0.00119 -0.00277 -0.00896 -0.01176 2.02709 A4 2.11419 0.00188 -0.00685 0.00444 -0.00241 2.11178 A5 2.14400 -0.00246 0.00741 -0.00678 0.00063 2.14463 A6 2.02499 0.00058 -0.00056 0.00234 0.00178 2.02677 A7 1.92843 -0.00098 0.00412 -0.00766 -0.00353 1.92490 A8 1.90572 0.00131 -0.00164 0.00404 0.00239 1.90811 A9 1.96657 -0.00202 0.00191 -0.00961 -0.00770 1.95887 A10 1.87208 0.00026 -0.00273 0.00752 0.00478 1.87687 A11 1.87884 0.00214 -0.00404 0.00859 0.00452 1.88337 A12 1.90970 -0.00061 0.00216 -0.00203 0.00012 1.90982 A13 1.91522 -0.00161 0.00464 -0.00722 -0.00257 1.91265 A14 1.89366 -0.00050 -0.00013 -0.00203 -0.00216 1.89150 A15 1.94902 0.00142 0.00061 0.00316 0.00377 1.95279 A16 1.88227 0.00052 -0.00073 0.00179 0.00105 1.88332 A17 1.91221 0.00026 -0.00302 0.00293 -0.00010 1.91211 A18 1.91017 -0.00011 -0.00138 0.00131 -0.00008 1.91009 A19 2.17857 -0.00060 0.00178 -0.00124 0.00054 2.17911 A20 2.01570 0.00056 0.00038 0.00329 0.00366 2.01936 A21 2.08889 0.00004 -0.00213 -0.00205 -0.00418 2.08470 A22 2.12754 -0.00017 0.00052 -0.00033 0.00019 2.12772 A23 2.12608 0.00017 -0.00070 0.00018 -0.00052 2.12557 A24 2.02957 0.00000 0.00018 0.00015 0.00033 2.02990 D1 -3.13165 0.00015 -0.00119 -0.00120 -0.00244 -3.13409 D2 0.01249 -0.00026 0.00214 -0.00628 -0.00418 0.00831 D3 0.02253 0.00025 0.00318 0.00812 0.01134 0.03387 D4 -3.11651 -0.00016 0.00652 0.00304 0.00960 -3.10691 D5 -2.56146 0.00041 0.14732 0.12095 0.26832 -2.29315 D6 -0.50647 0.00094 0.14543 0.12804 0.27351 -0.23296 D7 1.61930 -0.00026 0.14830 0.12189 0.27020 1.88950 D8 0.59236 0.00051 0.15155 0.12993 0.28147 0.87383 D9 2.64735 0.00104 0.14967 0.13702 0.28666 2.93401 D10 -1.51006 -0.00016 0.15253 0.13086 0.28335 -1.22671 D11 -3.04264 -0.00015 0.01220 -0.05019 -0.03800 -3.08065 D12 -0.99009 -0.00073 0.01386 -0.05329 -0.03944 -1.02953 D13 1.11667 -0.00031 0.01243 -0.05103 -0.03861 1.07807 D14 1.10988 0.00089 0.00859 -0.04038 -0.03179 1.07810 D15 -3.12075 0.00031 0.01025 -0.04348 -0.03322 3.12922 D16 -1.01398 0.00073 0.00882 -0.04122 -0.03239 -1.04638 D17 -0.91913 -0.00027 0.01290 -0.05294 -0.04003 -0.95916 D18 1.13343 -0.00085 0.01456 -0.05603 -0.04147 1.09196 D19 -3.04299 -0.00043 0.01314 -0.05378 -0.04064 -3.08363 D20 2.02743 -0.00052 0.00400 -0.01672 -0.01271 2.01471 D21 -1.10631 -0.00052 0.00127 -0.01655 -0.01529 -1.12160 D22 -0.09818 0.00040 -0.00020 -0.01170 -0.01189 -0.11007 D23 3.05127 0.00040 -0.00294 -0.01153 -0.01447 3.03680 D24 -2.15866 -0.00031 0.00331 -0.01637 -0.01306 -2.17172 D25 0.99079 -0.00031 0.00058 -0.01621 -0.01564 0.97516 D26 -3.13000 -0.00009 -0.00071 -0.00073 -0.00144 -3.13144 D27 0.01394 -0.00007 -0.00114 -0.00067 -0.00181 0.01213 D28 0.00344 -0.00009 0.00214 -0.00088 0.00126 0.00470 D29 -3.13581 -0.00007 0.00171 -0.00082 0.00089 -3.13493 Item Value Threshold Converged? Maximum Force 0.004766 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.578759 0.001800 NO RMS Displacement 0.136455 0.001200 NO Predicted change in Energy=-6.273289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.686241 0.982516 0.305705 2 6 0 2.864734 0.499052 0.640292 3 1 0 1.457507 2.014561 0.479523 4 1 0 3.109719 -0.532683 0.465246 5 1 0 3.630907 1.095785 1.097923 6 6 0 0.577452 0.145627 -0.301120 7 1 0 0.169262 0.639989 -1.178021 8 1 0 0.981795 -0.806929 -0.621963 9 6 0 -0.589088 -0.097742 0.696752 10 1 0 -1.327278 -0.749774 0.241357 11 1 0 -0.191742 -0.602910 1.570725 12 6 0 -1.247175 1.193395 1.118682 13 6 0 -2.492286 1.525419 0.851192 14 1 0 -0.625280 1.874781 1.674052 15 1 0 -2.910122 2.462297 1.167351 16 1 0 -3.147571 0.871824 0.305176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.317017 0.000000 3 H 1.071283 2.074344 0.000000 4 H 2.085083 1.074772 3.036191 0.000000 5 H 2.102894 1.073563 2.439310 1.823137 0.000000 6 C 1.515927 2.498565 2.208351 2.731263 3.490517 7 H 2.149417 3.254489 2.509278 3.566759 4.167812 8 H 2.135164 2.616168 3.066004 2.405263 3.687292 9 C 2.548920 3.505458 2.949163 3.731479 4.403839 10 H 3.476531 4.392230 3.931068 4.447942 5.359421 11 H 2.764177 3.379656 3.280533 3.482336 4.209721 12 C 3.051284 4.197472 2.897955 4.731686 4.879103 13 C 4.248810 5.458532 3.997282 5.980568 6.143203 14 H 2.830484 3.891207 2.405087 4.605140 4.365076 15 H 4.904971 6.122180 4.444070 6.760277 6.682607 16 H 4.835079 6.033165 4.747946 6.414977 6.828350 6 7 8 9 10 6 C 0.000000 7 H 1.086263 0.000000 8 H 1.083419 1.750138 0.000000 9 C 1.554282 2.152699 2.170168 0.000000 10 H 2.173481 2.487108 2.465848 1.085106 0.000000 11 H 2.157724 3.038211 2.495335 1.084854 1.754488 12 C 2.538291 2.754523 3.464023 1.509350 2.133546 13 C 3.557378 3.462011 4.436132 2.506125 2.627859 14 H 2.887533 3.207854 3.878911 2.201652 3.071434 15 H 4.436952 4.278339 5.388553 3.487472 3.698684 16 H 3.843273 3.640741 4.552962 2.763915 2.438672 11 12 13 14 15 11 H 0.000000 12 C 2.131899 0.000000 13 C 3.215589 1.316089 0.000000 14 H 2.517456 1.076790 2.069991 0.000000 15 H 4.116770 2.092337 1.073445 2.412970 0.000000 16 H 3.537425 2.092057 1.074578 3.040016 1.824646 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 -1.507678 -0.441531 -0.314220 2 6 0 -2.707490 -0.383352 0.225780 3 1 0 -1.102831 -1.382147 -0.628842 4 1 0 -3.128376 0.554505 0.539491 5 1 0 -3.319686 -1.251581 0.380483 6 6 0 -0.611890 0.767122 -0.500647 7 1 0 -0.222058 0.794291 -1.514186 8 1 0 -1.191640 1.669819 -0.349563 9 6 0 0.596929 0.759573 0.476334 10 1 0 1.173157 1.670194 0.349111 11 1 0 0.215751 0.745206 1.491915 12 6 0 1.489507 -0.437792 0.257795 13 6 0 2.737716 -0.379994 -0.155394 14 1 0 1.042282 -1.396493 0.458690 15 1 0 3.327776 -1.264343 -0.303859 16 1 0 3.223065 0.556395 -0.361133 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8512859 1.6673696 1.5546813 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 216.5864483571 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= 9.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 0.016084 0.000818 -0.001104 Ang= 1.85 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=4722834. 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) = -231.691253414 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 -0.000799809 -0.005176728 -0.000564343 2 6 -0.000779765 -0.001006107 -0.000531885 3 1 0.000226650 0.002861565 0.000390168 4 1 0.000813937 -0.000178188 0.000550785 5 1 -0.000880292 0.001096125 -0.000753884 6 6 -0.000069928 0.002374114 -0.001761974 7 1 0.001171686 0.000718724 0.000534431 8 1 -0.000137900 -0.001086160 0.000715480 9 6 0.000093528 0.000648824 0.001397685 10 1 0.000870372 0.000235188 -0.000598508 11 1 0.000513976 -0.000483824 0.000275590 12 6 0.000145379 0.001075146 0.001043598 13 6 -0.000120102 -0.000406416 -0.000610988 14 1 -0.000913606 -0.000620245 -0.000062283 15 1 0.000057476 -0.000078037 0.000117994 16 1 -0.000191602 0.000026019 -0.000141866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005176728 RMS 0.001140884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003054660 RMS 0.000987367 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 Update second derivatives using D2CorX and points 6 7 DE= -4.30D-04 DEPred=-6.27D-04 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 1.0208D+00 2.0699D+00 Trust test= 6.85D-01 RLast= 6.90D-01 DXMaxT set to 1.02D+00 ITU= 1 1 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00343 0.00679 0.01712 0.01813 Eigenvalues --- 0.03198 0.03199 0.03232 0.03286 0.04189 Eigenvalues --- 0.04761 0.05555 0.05711 0.09228 0.09568 Eigenvalues --- 0.12753 0.13326 0.15507 0.15992 0.16000 Eigenvalues --- 0.16002 0.16365 0.17864 0.19337 0.22040 Eigenvalues --- 0.23318 0.27270 0.30807 0.32368 0.35274 Eigenvalues --- 0.35349 0.35393 0.35580 0.36292 0.36644 Eigenvalues --- 0.36662 0.36803 0.36811 0.37433 0.45444 Eigenvalues --- 0.62908 0.65527 RFO step: Lambda=-2.14851777D-04 EMin= 1.56957243D-03 Quartic linear search produced a step of -0.10695. Iteration 1 RMS(Cart)= 0.01707148 RMS(Int)= 0.00017709 Iteration 2 RMS(Cart)= 0.00022668 RMS(Int)= 0.00000582 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48880 -0.00091 0.00029 -0.00141 -0.00113 2.48767 R2 2.02443 0.00277 -0.00020 0.00409 0.00389 2.02832 R3 2.86469 -0.00273 0.00111 -0.00819 -0.00708 2.85760 R4 2.03102 0.00027 -0.00005 0.00001 -0.00005 2.03098 R5 2.02874 -0.00034 0.00011 -0.00025 -0.00014 2.02860 R6 2.05274 -0.00054 -0.00019 -0.00044 -0.00063 2.05211 R7 2.04737 0.00069 -0.00001 0.00139 0.00138 2.04874 R8 2.93717 0.00051 0.00002 0.00008 0.00010 2.93727 R9 2.05055 -0.00048 0.00000 -0.00046 -0.00046 2.05010 R10 2.05008 0.00064 -0.00002 0.00039 0.00036 2.05044 R11 2.85226 0.00054 -0.00016 0.00020 0.00004 2.85230 R12 2.48705 0.00025 0.00001 0.00033 0.00034 2.48738 R13 2.03484 -0.00095 -0.00012 -0.00089 -0.00101 2.03383 R14 2.02852 -0.00006 0.00002 -0.00003 -0.00001 2.02851 R15 2.03066 0.00017 -0.00001 0.00016 0.00015 2.03081 A1 2.09842 -0.00165 -0.00066 -0.00224 -0.00291 2.09551 A2 2.15740 0.00177 -0.00058 0.00368 0.00308 2.16048 A3 2.02709 -0.00011 0.00126 -0.00120 0.00004 2.02713 A4 2.11178 0.00222 0.00026 0.00604 0.00630 2.11808 A5 2.14463 -0.00256 -0.00007 -0.00779 -0.00786 2.13678 A6 2.02677 0.00033 -0.00019 0.00175 0.00155 2.02833 A7 1.92490 -0.00123 0.00038 -0.00311 -0.00273 1.92217 A8 1.90811 -0.00009 -0.00026 0.00075 0.00049 1.90860 A9 1.95887 0.00138 0.00082 -0.00061 0.00021 1.95908 A10 1.87687 0.00057 -0.00051 0.00327 0.00276 1.87963 A11 1.88337 0.00081 -0.00048 0.00467 0.00420 1.88756 A12 1.90982 -0.00148 -0.00001 -0.00481 -0.00482 1.90500 A13 1.91265 -0.00197 0.00028 -0.00736 -0.00708 1.90556 A14 1.89150 -0.00066 0.00023 -0.00050 -0.00029 1.89121 A15 1.95279 0.00305 -0.00040 0.00640 0.00599 1.95878 A16 1.88332 0.00058 -0.00011 0.00035 0.00024 1.88355 A17 1.91211 -0.00068 0.00001 -0.00137 -0.00135 1.91076 A18 1.91009 -0.00041 0.00001 0.00231 0.00230 1.91240 A19 2.17911 -0.00111 -0.00006 -0.00259 -0.00265 2.17646 A20 2.01936 0.00085 -0.00039 0.00193 0.00154 2.02090 A21 2.08470 0.00026 0.00045 0.00067 0.00112 2.08582 A22 2.12772 -0.00021 -0.00002 -0.00050 -0.00052 2.12720 A23 2.12557 0.00025 0.00006 0.00065 0.00071 2.12627 A24 2.02990 -0.00005 -0.00004 -0.00015 -0.00019 2.02971 D1 -3.13409 0.00003 0.00026 0.00223 0.00249 -3.13160 D2 0.00831 -0.00028 0.00045 -0.00052 -0.00008 0.00823 D3 0.03387 -0.00047 -0.00121 -0.00895 -0.01016 0.02371 D4 -3.10691 -0.00079 -0.00103 -0.01171 -0.01273 -3.11964 D5 -2.29315 0.00054 -0.02870 0.01360 -0.01510 -2.30824 D6 -0.23296 0.00046 -0.02925 0.01620 -0.01305 -0.24601 D7 1.88950 -0.00056 -0.02890 0.01022 -0.01868 1.87082 D8 0.87383 0.00007 -0.03010 0.00285 -0.02725 0.84657 D9 2.93401 -0.00001 -0.03066 0.00545 -0.02521 2.90880 D10 -1.22671 -0.00103 -0.03030 -0.00053 -0.03084 -1.25755 D11 -3.08065 0.00041 0.00406 -0.00369 0.00037 -3.08027 D12 -1.02953 -0.00037 0.00422 -0.00767 -0.00345 -1.03297 D13 1.07807 0.00059 0.00413 -0.00112 0.00301 1.08108 D14 1.07810 0.00052 0.00340 -0.00259 0.00080 1.07890 D15 3.12922 -0.00026 0.00355 -0.00657 -0.00302 3.12620 D16 -1.04638 0.00070 0.00346 -0.00002 0.00344 -1.04293 D17 -0.95916 0.00018 0.00428 -0.00649 -0.00221 -0.96137 D18 1.09196 -0.00060 0.00444 -0.01047 -0.00603 1.08593 D19 -3.08363 0.00037 0.00435 -0.00392 0.00043 -3.08320 D20 2.01471 -0.00081 0.00136 -0.02792 -0.02657 1.98814 D21 -1.12160 -0.00091 0.00164 -0.03095 -0.02932 -1.15092 D22 -0.11007 0.00012 0.00127 -0.02191 -0.02064 -0.13071 D23 3.03680 0.00002 0.00155 -0.02494 -0.02340 3.01341 D24 -2.17172 0.00005 0.00140 -0.02290 -0.02150 -2.19321 D25 0.97516 -0.00005 0.00167 -0.02593 -0.02425 0.95091 D26 -3.13144 -0.00015 0.00015 -0.00260 -0.00244 -3.13388 D27 0.01213 -0.00012 0.00019 -0.00167 -0.00148 0.01065 D28 0.00470 -0.00005 -0.00013 0.00054 0.00041 0.00510 D29 -3.13493 -0.00001 -0.00010 0.00146 0.00137 -3.13356 Item Value Threshold Converged? Maximum Force 0.003055 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.068091 0.001800 NO RMS Displacement 0.017079 0.001200 NO Predicted change in Energy=-1.165981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.685766 0.981287 0.296264 2 6 0 2.859553 0.495858 0.642015 3 1 0 1.468633 2.021611 0.446743 4 1 0 3.102328 -0.540358 0.492358 5 1 0 3.626042 1.103355 1.084532 6 6 0 0.575007 0.148704 -0.303490 7 1 0 0.166014 0.645580 -1.178179 8 1 0 0.975014 -0.806590 -0.624088 9 6 0 -0.585405 -0.095790 0.701309 10 1 0 -1.322453 -0.746732 0.243090 11 1 0 -0.183248 -0.606362 1.570164 12 6 0 -1.248090 1.190052 1.132200 13 6 0 -2.488675 1.525631 0.847777 14 1 0 -0.636577 1.861188 1.710085 15 1 0 -2.912675 2.456872 1.172265 16 1 0 -3.134158 0.880902 0.279829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316420 0.000000 3 H 1.073342 2.073816 0.000000 4 H 2.088182 1.074746 3.038869 0.000000 5 H 2.097841 1.073489 2.429893 1.823935 0.000000 6 C 1.512179 2.496728 2.206626 2.737797 3.485223 7 H 2.143904 3.254332 2.496127 3.580374 4.159472 8 H 2.132773 2.617418 3.064157 2.417188 3.687170 9 C 2.546050 3.495898 2.960956 3.720306 4.395577 10 H 3.469619 4.380907 3.936414 4.436599 5.349621 11 H 2.763451 3.366748 3.301064 3.458472 4.203529 12 C 3.057758 4.194630 2.922658 4.725447 4.875136 13 C 4.245755 5.450350 4.008380 5.971092 6.133851 14 H 2.857690 3.902285 2.460422 4.607569 4.374420 15 H 4.908195 6.119261 4.462252 6.754695 6.677913 16 H 4.820997 6.016977 4.744972 6.399914 6.811559 6 7 8 9 10 6 C 0.000000 7 H 1.085928 0.000000 8 H 1.084148 1.752226 0.000000 9 C 1.554334 2.155628 2.167215 0.000000 10 H 2.168158 2.484768 2.456407 1.084864 0.000000 11 H 2.157697 3.040186 2.489258 1.085046 1.754598 12 C 2.543481 2.762967 3.466024 1.509373 2.132411 13 C 3.550703 3.453456 4.427503 2.504575 2.624758 14 H 2.907752 3.234798 3.893922 2.202274 3.069812 15 H 4.435021 4.275943 5.384347 3.486268 3.695301 16 H 3.825477 3.615563 4.533210 2.761831 2.435738 11 12 13 14 15 11 H 0.000000 12 C 2.133730 0.000000 13 C 3.222147 1.316267 0.000000 14 H 2.512745 1.076254 2.070371 0.000000 15 H 4.122074 2.092195 1.073442 2.413443 0.000000 16 H 3.547504 2.092692 1.074658 3.040477 1.824604 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 -1.508365 -0.436796 -0.322837 2 6 0 -2.702419 -0.383487 0.228847 3 1 0 -1.115338 -1.375320 -0.664547 4 1 0 -3.119896 0.546268 0.569945 5 1 0 -3.313875 -1.255510 0.363296 6 6 0 -0.610470 0.766639 -0.502320 7 1 0 -0.219917 0.793833 -1.515221 8 1 0 -1.187097 1.671503 -0.347079 9 6 0 0.593511 0.754378 0.480652 10 1 0 1.167581 1.665942 0.352490 11 1 0 0.206911 0.743058 1.494425 12 6 0 1.491641 -0.440032 0.268632 13 6 0 2.733907 -0.376471 -0.161829 14 1 0 1.056313 -1.398689 0.491767 15 1 0 3.330696 -1.257459 -0.303183 16 1 0 3.207787 0.560988 -0.388758 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8171341 1.6691002 1.5589333 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 216.6341370506 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= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001380 -0.000043 -0.000205 Ang= -0.16 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=4722834. 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) = -231.691421528 A.U. after 10 cycles NFock= 10 Conv=0.73D-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 -0.000182951 -0.002612727 -0.000898565 2 6 0.000074668 -0.000245407 0.000045992 3 1 0.000234293 0.001433584 0.000468721 4 1 0.000495606 -0.000096169 0.000269995 5 1 -0.000463789 0.000533707 -0.000318008 6 6 -0.000542844 0.001188309 -0.001122834 7 1 0.000660921 0.000363385 0.000435245 8 1 -0.000287244 -0.000537915 0.000490791 9 6 -0.000362905 0.000100712 0.000488984 10 1 0.000408547 0.000016451 -0.000235862 11 1 0.000410087 -0.000216736 0.000149746 12 6 0.000065549 0.000535199 0.000744125 13 6 0.000035681 -0.000190507 -0.000408888 14 1 -0.000495089 -0.000252534 -0.000064836 15 1 0.000037437 -0.000027210 0.000034383 16 1 -0.000087968 0.000007857 -0.000078990 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612727 RMS 0.000604726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001650443 RMS 0.000533991 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 7 8 DE= -1.68D-04 DEPred=-1.17D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 1.7167D+00 2.5781D-01 Trust test= 1.44D+00 RLast= 8.59D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00171 0.00346 0.00537 0.01712 0.01911 Eigenvalues --- 0.03198 0.03199 0.03232 0.03300 0.04180 Eigenvalues --- 0.04747 0.05555 0.05644 0.09125 0.09526 Eigenvalues --- 0.12622 0.13078 0.15372 0.15977 0.15999 Eigenvalues --- 0.16003 0.16180 0.16575 0.18845 0.21812 Eigenvalues --- 0.23152 0.25289 0.27974 0.31637 0.35325 Eigenvalues --- 0.35382 0.35428 0.35534 0.36420 0.36458 Eigenvalues --- 0.36650 0.36743 0.36807 0.37719 0.39626 Eigenvalues --- 0.62911 0.65636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-4.74303072D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86748 -0.86748 Iteration 1 RMS(Cart)= 0.03162325 RMS(Int)= 0.00040463 Iteration 2 RMS(Cart)= 0.00063811 RMS(Int)= 0.00000944 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48767 0.00002 -0.00098 0.00118 0.00020 2.48787 R2 2.02832 0.00141 0.00338 0.00118 0.00455 2.03288 R3 2.85760 -0.00060 -0.00614 -0.00065 -0.00679 2.85081 R4 2.03098 0.00017 -0.00004 -0.00011 -0.00015 2.03082 R5 2.02860 -0.00016 -0.00012 0.00020 0.00008 2.02868 R6 2.05211 -0.00043 -0.00055 -0.00048 -0.00103 2.05107 R7 2.04874 0.00022 0.00119 -0.00021 0.00098 2.04973 R8 2.93727 0.00040 0.00009 0.00053 0.00061 2.93788 R9 2.05010 -0.00019 -0.00040 0.00016 -0.00024 2.04986 R10 2.05044 0.00037 0.00032 0.00027 0.00058 2.05102 R11 2.85230 0.00032 0.00004 0.00018 0.00022 2.85252 R12 2.48738 0.00006 0.00029 -0.00003 0.00026 2.48764 R13 2.03383 -0.00047 -0.00088 -0.00018 -0.00106 2.03277 R14 2.02851 -0.00003 -0.00001 0.00001 0.00001 2.02852 R15 2.03081 0.00009 0.00013 0.00003 0.00016 2.03097 A1 2.09551 -0.00142 -0.00253 -0.00470 -0.00724 2.08826 A2 2.16048 0.00165 0.00267 0.00610 0.00876 2.16924 A3 2.02713 -0.00023 0.00003 -0.00154 -0.00153 2.02560 A4 2.11808 0.00122 0.00547 0.00264 0.00810 2.12618 A5 2.13678 -0.00134 -0.00682 -0.00276 -0.00958 2.12720 A6 2.02833 0.00012 0.00135 0.00013 0.00148 2.02980 A7 1.92217 -0.00075 -0.00237 -0.00118 -0.00355 1.91862 A8 1.90860 -0.00004 0.00043 0.00153 0.00195 1.91055 A9 1.95908 0.00106 0.00018 0.00167 0.00185 1.96093 A10 1.87963 0.00039 0.00240 0.00202 0.00443 1.88406 A11 1.88756 0.00030 0.00364 -0.00017 0.00347 1.89104 A12 1.90500 -0.00098 -0.00418 -0.00390 -0.00808 1.89692 A13 1.90556 -0.00088 -0.00614 -0.00136 -0.00750 1.89806 A14 1.89121 -0.00038 -0.00025 -0.00204 -0.00233 1.88888 A15 1.95878 0.00132 0.00520 0.00067 0.00586 1.96464 A16 1.88355 0.00027 0.00021 0.00067 0.00085 1.88441 A17 1.91076 -0.00028 -0.00117 0.00084 -0.00031 1.91046 A18 1.91240 -0.00009 0.00200 0.00120 0.00319 1.91559 A19 2.17646 -0.00068 -0.00230 -0.00209 -0.00439 2.17206 A20 2.02090 0.00055 0.00133 0.00218 0.00351 2.02441 A21 2.08582 0.00012 0.00097 -0.00010 0.00087 2.08669 A22 2.12720 -0.00010 -0.00045 -0.00003 -0.00048 2.12672 A23 2.12627 0.00011 0.00061 0.00001 0.00062 2.12690 A24 2.02971 -0.00002 -0.00016 0.00002 -0.00014 2.02957 D1 -3.13160 -0.00003 0.00216 -0.00601 -0.00386 -3.13546 D2 0.00823 -0.00016 -0.00007 -0.00420 -0.00427 0.00396 D3 0.02371 -0.00013 -0.00882 0.00621 -0.00260 0.02110 D4 -3.11964 -0.00025 -0.01105 0.00802 -0.00302 -3.12266 D5 -2.30824 0.00024 -0.01310 0.03641 0.02331 -2.28493 D6 -0.24601 0.00024 -0.01132 0.03909 0.02778 -0.21824 D7 1.87082 -0.00033 -0.01620 0.03632 0.02012 1.89095 D8 0.84657 0.00015 -0.02364 0.04822 0.02457 0.87115 D9 2.90880 0.00016 -0.02187 0.05090 0.02903 2.93784 D10 -1.25755 -0.00042 -0.02675 0.04813 0.02138 -1.23616 D11 -3.08027 0.00020 0.00032 0.01749 0.01780 -3.06247 D12 -1.03297 -0.00018 -0.00299 0.01639 0.01341 -1.01957 D13 1.08108 0.00030 0.00261 0.01693 0.01955 1.10063 D14 1.07890 0.00026 0.00070 0.01802 0.01869 1.09759 D15 3.12620 -0.00012 -0.00262 0.01692 0.01430 3.14050 D16 -1.04293 0.00036 0.00299 0.01746 0.02044 -1.02249 D17 -0.96137 0.00017 -0.00192 0.01783 0.01590 -0.94547 D18 1.08593 -0.00021 -0.00523 0.01673 0.01151 1.09744 D19 -3.08320 0.00027 0.00037 0.01727 0.01766 -3.06555 D20 1.98814 -0.00045 -0.02305 -0.02897 -0.05203 1.93611 D21 -1.15092 -0.00042 -0.02544 -0.02208 -0.04753 -1.19845 D22 -0.13071 -0.00001 -0.01791 -0.02827 -0.04619 -0.17690 D23 3.01341 0.00002 -0.02030 -0.02139 -0.04169 2.97172 D24 -2.19321 -0.00012 -0.01865 -0.03029 -0.04893 -2.24215 D25 0.95091 -0.00009 -0.02104 -0.02341 -0.04443 0.90647 D26 -3.13388 -0.00001 -0.00212 0.00476 0.00264 -3.13123 D27 0.01065 -0.00002 -0.00128 0.00354 0.00225 0.01290 D28 0.00510 -0.00004 0.00035 -0.00236 -0.00200 0.00310 D29 -3.13356 -0.00005 0.00119 -0.00358 -0.00239 -3.13595 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.114243 0.001800 NO RMS Displacement 0.031507 0.001200 NO Predicted change in Energy=-8.878326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687817 0.971175 0.301807 2 6 0 2.872352 0.490731 0.616912 3 1 0 1.470496 2.009753 0.478921 4 1 0 3.128674 -0.539488 0.450026 5 1 0 3.636228 1.106329 1.052805 6 6 0 0.568339 0.151506 -0.290427 7 1 0 0.159236 0.657161 -1.159335 8 1 0 0.955430 -0.808706 -0.613939 9 6 0 -0.585693 -0.092312 0.722353 10 1 0 -1.317081 -0.750528 0.265760 11 1 0 -0.174690 -0.598926 1.589769 12 6 0 -1.260058 1.188207 1.151378 13 6 0 -2.488186 1.529455 0.822486 14 1 0 -0.670723 1.849916 1.761252 15 1 0 -2.923851 2.456430 1.143731 16 1 0 -3.111213 0.894504 0.219374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316526 0.000000 3 H 1.075752 2.071634 0.000000 4 H 2.092878 1.074664 3.041219 0.000000 5 H 2.092503 1.073531 2.415762 1.824737 0.000000 6 C 1.508585 2.499363 2.204283 2.753373 3.482514 7 H 2.137780 3.247115 2.496556 3.583235 4.145454 8 H 2.131422 2.622618 3.066488 2.434644 3.692164 9 C 2.544938 3.508438 2.950567 3.751087 4.401199 10 H 3.463376 4.383536 3.928763 4.454575 5.348143 11 H 2.755539 3.379093 3.278083 3.494963 4.209432 12 C 3.075523 4.224801 2.929687 4.768417 4.897962 13 C 4.245207 5.464118 4.002486 5.997364 6.143332 14 H 2.909446 3.963620 2.500948 4.675894 4.427713 15 H 4.917550 6.143084 4.466742 6.788948 6.698184 16 H 4.800350 6.010335 4.722627 6.406694 6.802017 6 7 8 9 10 6 C 0.000000 7 H 1.085381 0.000000 8 H 1.084669 1.755035 0.000000 9 C 1.554658 2.158096 2.161934 0.000000 10 H 2.162827 2.488372 2.437532 1.084738 0.000000 11 H 2.156474 3.040860 2.485459 1.085353 1.755289 12 C 2.548841 2.763295 3.465890 1.509489 2.132197 13 C 3.532657 3.420140 4.403272 2.501926 2.622929 14 H 2.937560 3.262104 3.918441 2.204266 3.068645 15 H 4.423220 4.248165 5.366502 3.484340 3.692848 16 H 3.788278 3.557107 4.486973 2.757725 2.434583 11 12 13 14 15 11 H 0.000000 12 C 2.136364 0.000000 13 C 3.235891 1.316404 0.000000 14 H 2.504452 1.075695 2.070543 0.000000 15 H 4.134251 2.092046 1.073445 2.413664 0.000000 16 H 3.568120 2.093244 1.074742 3.040755 1.824597 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 -1.511134 -0.435065 -0.311977 2 6 0 -2.718305 -0.372739 0.209652 3 1 0 -1.114178 -1.385335 -0.622872 4 1 0 -3.151173 0.558369 0.526773 5 1 0 -3.325506 -1.248397 0.340034 6 6 0 -0.603342 0.755319 -0.498324 7 1 0 -0.210468 0.766181 -1.510048 8 1 0 -1.169564 1.668469 -0.349807 9 6 0 0.595070 0.745733 0.491968 10 1 0 1.161459 1.661802 0.362831 11 1 0 0.200025 0.736009 1.502827 12 6 0 1.505207 -0.441187 0.288430 13 6 0 2.731599 -0.366795 -0.184166 14 1 0 1.094611 -1.400396 0.550058 15 1 0 3.339990 -1.240557 -0.320862 16 1 0 3.180233 0.572264 -0.452431 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9094778 1.6596718 1.5544506 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 216.5334499320 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= 9.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001205 0.000189 -0.000060 Ang= 0.14 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=4722861. 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) = -231.691519620 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 0.000507059 -0.000068912 0.000457054 2 6 0.000008170 0.000487073 0.000158222 3 1 0.000239245 -0.000058106 -0.000039830 4 1 0.000051878 -0.000061578 -0.000030296 5 1 0.000003573 -0.000035380 -0.000129643 6 6 -0.000596472 -0.000075471 -0.000639211 7 1 0.000050313 -0.000035194 0.000077809 8 1 -0.000009349 0.000074558 -0.000073333 9 6 -0.000164780 -0.000323602 0.000192894 10 1 0.000004866 0.000002226 0.000155851 11 1 -0.000021390 -0.000062527 -0.000007984 12 6 0.000001572 0.000085509 -0.000164023 13 6 0.000072880 0.000153336 -0.000097761 14 1 -0.000117391 -0.000031872 0.000097395 15 1 -0.000007974 0.000002647 -0.000026191 16 1 -0.000022198 -0.000052708 0.000069048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639211 RMS 0.000199749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907090 RMS 0.000164718 Search for a local minimum. Step number 9 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 7 8 9 DE= -9.81D-05 DEPred=-8.88D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 1.7167D+00 4.2497D-01 Trust test= 1.10D+00 RLast= 1.42D-01 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00166 0.00339 0.00479 0.01706 0.01905 Eigenvalues --- 0.03195 0.03200 0.03234 0.03289 0.04159 Eigenvalues --- 0.04692 0.05543 0.05667 0.09227 0.09525 Eigenvalues --- 0.12711 0.13169 0.15360 0.15952 0.15995 Eigenvalues --- 0.16001 0.16109 0.16575 0.18646 0.21885 Eigenvalues --- 0.23695 0.26514 0.28079 0.31612 0.35331 Eigenvalues --- 0.35401 0.35452 0.35503 0.36426 0.36511 Eigenvalues --- 0.36650 0.36735 0.36807 0.37836 0.40775 Eigenvalues --- 0.62913 0.65584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-3.89720499D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11469 -0.10546 -0.00923 Iteration 1 RMS(Cart)= 0.01293817 RMS(Int)= 0.00005780 Iteration 2 RMS(Cart)= 0.00009533 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48787 -0.00009 0.00001 -0.00015 -0.00014 2.48774 R2 2.03288 -0.00011 0.00056 -0.00045 0.00011 2.03299 R3 2.85081 0.00091 -0.00084 0.00213 0.00129 2.85210 R4 2.03082 0.00008 -0.00002 0.00016 0.00014 2.03096 R5 2.02868 -0.00007 0.00001 -0.00014 -0.00013 2.02855 R6 2.05107 -0.00010 -0.00012 -0.00012 -0.00024 2.05083 R7 2.04973 -0.00005 0.00013 -0.00014 -0.00001 2.04971 R8 2.93788 0.00037 0.00007 0.00103 0.00110 2.93898 R9 2.04986 -0.00007 -0.00003 -0.00019 -0.00023 2.04963 R10 2.05102 0.00001 0.00007 -0.00004 0.00003 2.05105 R11 2.85252 0.00013 0.00003 0.00033 0.00036 2.85288 R12 2.48764 0.00000 0.00003 0.00002 0.00005 2.48770 R13 2.03277 -0.00003 -0.00013 0.00004 -0.00009 2.03268 R14 2.02852 0.00000 0.00000 0.00000 0.00000 2.02852 R15 2.03097 0.00001 0.00002 0.00000 0.00002 2.03099 A1 2.08826 -0.00044 -0.00086 -0.00136 -0.00223 2.08604 A2 2.16924 0.00048 0.00103 0.00093 0.00195 2.17119 A3 2.02560 -0.00004 -0.00018 0.00052 0.00034 2.02594 A4 2.12618 0.00002 0.00099 -0.00032 0.00067 2.12685 A5 2.12720 0.00002 -0.00117 0.00050 -0.00067 2.12653 A6 2.02980 -0.00004 0.00018 -0.00019 -0.00001 2.02979 A7 1.91862 -0.00004 -0.00043 0.00004 -0.00039 1.91823 A8 1.91055 -0.00010 0.00023 -0.00022 0.00001 1.91056 A9 1.96093 0.00021 0.00021 -0.00006 0.00016 1.96109 A10 1.88406 0.00000 0.00053 -0.00054 -0.00001 1.88405 A11 1.89104 -0.00008 0.00044 -0.00058 -0.00014 1.89090 A12 1.89692 0.00001 -0.00097 0.00134 0.00037 1.89730 A13 1.89806 0.00014 -0.00093 0.00059 -0.00034 1.89773 A14 1.88888 0.00013 -0.00027 0.00116 0.00089 1.88977 A15 1.96464 -0.00034 0.00073 -0.00206 -0.00133 1.96331 A16 1.88441 -0.00010 0.00010 -0.00043 -0.00033 1.88408 A17 1.91046 0.00001 -0.00005 -0.00039 -0.00044 1.91001 A18 1.91559 0.00016 0.00039 0.00119 0.00158 1.91716 A19 2.17206 0.00001 -0.00053 0.00016 -0.00037 2.17169 A20 2.02441 0.00007 0.00042 0.00031 0.00072 2.02513 A21 2.08669 -0.00008 0.00011 -0.00046 -0.00035 2.08634 A22 2.12672 0.00004 -0.00006 0.00028 0.00022 2.12694 A23 2.12690 -0.00003 0.00008 -0.00027 -0.00019 2.12671 A24 2.02957 0.00000 -0.00002 -0.00002 -0.00004 2.02953 D1 -3.13546 0.00009 -0.00042 0.00485 0.00443 -3.13103 D2 0.00396 -0.00003 -0.00049 0.00083 0.00034 0.00430 D3 0.02110 -0.00004 -0.00039 -0.00242 -0.00281 0.01829 D4 -3.12266 -0.00016 -0.00046 -0.00644 -0.00690 -3.12956 D5 -2.28493 0.00010 0.00253 0.01181 0.01434 -2.27059 D6 -0.21824 0.00001 0.00306 0.01104 0.01411 -0.20413 D7 1.89095 0.00010 0.00214 0.01255 0.01468 1.90563 D8 0.87115 -0.00001 0.00257 0.00478 0.00735 0.87849 D9 2.93784 -0.00010 0.00310 0.00402 0.00711 2.94495 D10 -1.23616 -0.00002 0.00217 0.00553 0.00769 -1.22847 D11 -3.06247 -0.00001 0.00204 0.00566 0.00770 -3.05477 D12 -1.01957 0.00002 0.00151 0.00611 0.00762 -1.01195 D13 1.10063 0.00010 0.00227 0.00709 0.00936 1.10999 D14 1.09759 -0.00003 0.00215 0.00604 0.00819 1.10578 D15 3.14050 0.00000 0.00161 0.00649 0.00810 -3.13459 D16 -1.02249 0.00007 0.00238 0.00747 0.00985 -1.01265 D17 -0.94547 0.00001 0.00180 0.00626 0.00807 -0.93740 D18 1.09744 0.00004 0.00126 0.00671 0.00798 1.10542 D19 -3.06555 0.00011 0.00203 0.00769 0.00972 -3.05582 D20 1.93611 -0.00008 -0.00621 -0.00859 -0.01481 1.92131 D21 -1.19845 -0.00008 -0.00572 -0.00883 -0.01456 -1.21301 D22 -0.17690 -0.00004 -0.00549 -0.00770 -0.01319 -0.19009 D23 2.97172 -0.00004 -0.00500 -0.00794 -0.01294 2.95878 D24 -2.24215 -0.00003 -0.00581 -0.00766 -0.01347 -2.25561 D25 0.90647 -0.00003 -0.00532 -0.00790 -0.01322 0.89326 D26 -3.13123 0.00002 0.00028 0.00047 0.00075 -3.13048 D27 0.01290 0.00008 0.00024 0.00259 0.00284 0.01574 D28 0.00310 0.00002 -0.00023 0.00072 0.00049 0.00359 D29 -3.13595 0.00008 -0.00026 0.00284 0.00258 -3.13337 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.044988 0.001800 NO RMS Displacement 0.012924 0.001200 NO Predicted change in Energy=-7.901468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688943 0.967822 0.310085 2 6 0 2.878853 0.489466 0.607303 3 1 0 1.472229 2.004612 0.498414 4 1 0 3.138849 -0.537505 0.426219 5 1 0 3.645106 1.105087 1.038795 6 6 0 0.566020 0.152471 -0.283325 7 1 0 0.156509 0.662664 -1.149222 8 1 0 0.950466 -0.807164 -0.611644 9 6 0 -0.587201 -0.092739 0.730938 10 1 0 -1.316680 -0.753861 0.275773 11 1 0 -0.175174 -0.596591 1.599497 12 6 0 -1.265310 1.187693 1.154954 13 6 0 -2.488909 1.530964 0.811492 14 1 0 -0.683287 1.847646 1.773602 15 1 0 -2.927652 2.457829 1.128847 16 1 0 -3.105687 0.896811 0.201144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316453 0.000000 3 H 1.075810 2.070294 0.000000 4 H 2.093257 1.074737 3.040591 0.000000 5 H 2.091993 1.073462 2.412996 1.824735 0.000000 6 C 1.509268 2.501196 2.205167 2.756623 3.483713 7 H 2.138002 3.244462 2.499330 3.580052 4.141674 8 H 2.132020 2.624073 3.067662 2.436985 3.693473 9 C 2.546122 3.516785 2.948593 3.764853 4.409307 10 H 3.463977 4.388425 3.928964 4.463315 5.353243 11 H 2.754070 3.389845 3.269951 3.516080 4.219554 12 C 3.080545 4.238105 2.931301 4.785811 4.912485 13 C 4.245348 5.471679 4.001621 6.008216 6.152981 14 H 2.922918 3.986697 2.509381 4.702459 4.452676 15 H 4.919699 6.153207 4.467864 6.802070 6.711123 16 H 4.796393 6.012122 4.719418 6.411096 6.805751 6 7 8 9 10 6 C 0.000000 7 H 1.085253 0.000000 8 H 1.084661 1.754922 0.000000 9 C 1.555241 2.158412 2.162717 0.000000 10 H 2.163004 2.491474 2.435221 1.084618 0.000000 11 H 2.157657 3.041578 2.490091 1.085370 1.754997 12 C 2.548353 2.757980 3.465543 1.509679 2.131955 13 C 3.525827 3.405375 4.395617 2.501878 2.623269 14 H 2.943695 3.263793 3.925120 2.204876 3.067983 15 H 4.417539 4.233706 5.359970 3.484457 3.692956 16 H 3.777589 3.538395 4.473983 2.757293 2.435330 11 12 13 14 15 11 H 0.000000 12 C 2.137682 0.000000 13 C 3.240496 1.316432 0.000000 14 H 2.502556 1.075646 2.070317 0.000000 15 H 4.138494 2.092202 1.073447 2.413547 0.000000 16 H 3.574010 2.093168 1.074751 3.040515 1.824584 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 -1.512092 -0.437311 -0.302338 2 6 0 -2.726306 -0.367111 0.201452 3 1 0 -1.114871 -1.392680 -0.597045 4 1 0 -3.163723 0.568329 0.499241 5 1 0 -3.336514 -1.240520 0.332310 6 6 0 -0.600038 0.749240 -0.497635 7 1 0 -0.205186 0.749365 -1.508509 8 1 0 -1.163980 1.665334 -0.358959 9 6 0 0.596971 0.745209 0.495305 10 1 0 1.161400 1.662061 0.364156 11 1 0 0.200931 0.737867 1.505813 12 6 0 1.510158 -0.440008 0.294112 13 6 0 2.731203 -0.364727 -0.192074 14 1 0 1.107048 -1.398583 0.569160 15 1 0 3.342120 -1.236964 -0.327245 16 1 0 3.173398 0.574038 -0.471848 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9529465 1.6552459 1.5514960 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 216.4595861009 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001912 0.000068 0.000150 Ang= 0.22 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=4722833. 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) = -231.691528345 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000383690 0.000180738 -0.000115130 2 6 0.000054646 0.000206536 -0.000100661 3 1 -0.000048914 -0.000124137 0.000071069 4 1 -0.000024856 -0.000040535 0.000072874 5 1 -0.000002028 -0.000071696 0.000063952 6 6 -0.000323535 -0.000115030 0.000041259 7 1 0.000011046 0.000017491 0.000044206 8 1 0.000041681 0.000064172 -0.000030939 9 6 -0.000042650 -0.000192080 -0.000057770 10 1 -0.000047278 -0.000033744 0.000074513 11 1 -0.000031047 0.000042910 -0.000051453 12 6 -0.000017781 0.000011617 -0.000008173 13 6 0.000019693 0.000020824 0.000037028 14 1 0.000006241 0.000024121 0.000017468 15 1 0.000023074 0.000014941 -0.000046108 16 1 -0.000001982 -0.000006129 -0.000012134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383690 RMS 0.000100054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348154 RMS 0.000074549 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -8.72D-06 DEPred=-7.90D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 1.7167D+00 1.5533D-01 Trust test= 1.10D+00 RLast= 5.18D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00155 0.00311 0.00431 0.01696 0.02124 Eigenvalues --- 0.03164 0.03202 0.03280 0.03616 0.04143 Eigenvalues --- 0.04914 0.05628 0.05669 0.09239 0.09496 Eigenvalues --- 0.12714 0.13185 0.15277 0.15968 0.16000 Eigenvalues --- 0.16010 0.16068 0.16926 0.18679 0.21874 Eigenvalues --- 0.23384 0.26411 0.28306 0.31585 0.35196 Eigenvalues --- 0.35359 0.35430 0.35589 0.36218 0.36567 Eigenvalues --- 0.36629 0.36677 0.36806 0.36972 0.38527 Eigenvalues --- 0.62917 0.65595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.85445234D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11383 0.00170 -0.26869 0.15317 Iteration 1 RMS(Cart)= 0.00539057 RMS(Int)= 0.00001065 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48774 0.00000 0.00018 -0.00027 -0.00009 2.48764 R2 2.03299 -0.00010 -0.00006 -0.00003 -0.00009 2.03290 R3 2.85210 0.00035 0.00045 0.00050 0.00095 2.85305 R4 2.03096 0.00002 0.00001 0.00010 0.00011 2.03106 R5 2.02855 -0.00002 0.00002 -0.00011 -0.00010 2.02845 R6 2.05083 -0.00003 -0.00005 -0.00008 -0.00013 2.05070 R7 2.04971 -0.00003 -0.00010 0.00005 -0.00005 2.04967 R8 2.93898 0.00006 0.00018 0.00020 0.00038 2.93936 R9 2.04963 0.00002 0.00002 -0.00004 -0.00003 2.04960 R10 2.05105 -0.00007 0.00002 -0.00019 -0.00018 2.05088 R11 2.85288 0.00004 0.00006 0.00019 0.00025 2.85313 R12 2.48770 -0.00002 -0.00002 0.00000 -0.00002 2.48768 R13 2.03268 0.00003 0.00002 0.00000 0.00002 2.03270 R14 2.02852 -0.00001 0.00000 -0.00004 -0.00003 2.02849 R15 2.03099 0.00001 0.00000 0.00005 0.00005 2.03103 A1 2.08604 -0.00002 -0.00064 0.00028 -0.00036 2.08568 A2 2.17119 0.00012 0.00076 0.00011 0.00087 2.17206 A3 2.02594 -0.00010 -0.00014 -0.00039 -0.00053 2.02541 A4 2.12685 -0.00004 0.00005 0.00007 0.00012 2.12697 A5 2.12653 0.00008 0.00002 0.00005 0.00007 2.12660 A6 2.02979 -0.00004 -0.00007 -0.00010 -0.00017 2.02962 A7 1.91823 -0.00005 -0.00004 -0.00079 -0.00083 1.91740 A8 1.91056 -0.00009 0.00015 -0.00057 -0.00042 1.91014 A9 1.96109 0.00015 0.00020 0.00038 0.00058 1.96167 A10 1.88405 0.00002 0.00009 0.00001 0.00009 1.88414 A11 1.89090 -0.00007 -0.00026 -0.00002 -0.00027 1.89062 A12 1.89730 0.00004 -0.00015 0.00100 0.00084 1.89814 A13 1.89773 0.00013 0.00018 0.00025 0.00043 1.89816 A14 1.88977 0.00008 -0.00012 0.00066 0.00054 1.89031 A15 1.96331 -0.00026 -0.00039 -0.00092 -0.00131 1.96199 A16 1.88408 -0.00006 0.00002 -0.00016 -0.00013 1.88395 A17 1.91001 0.00005 0.00012 -0.00012 -0.00001 1.91001 A18 1.91716 0.00007 0.00019 0.00032 0.00052 1.91768 A19 2.17169 0.00002 -0.00014 0.00008 -0.00007 2.17163 A20 2.02513 0.00000 0.00025 -0.00002 0.00023 2.02537 A21 2.08634 -0.00002 -0.00011 -0.00007 -0.00018 2.08615 A22 2.12694 0.00000 0.00005 -0.00002 0.00003 2.12698 A23 2.12671 0.00000 -0.00006 0.00003 -0.00003 2.12668 A24 2.02953 0.00000 0.00001 -0.00001 0.00000 2.02953 D1 -3.13103 -0.00011 -0.00032 -0.00303 -0.00335 -3.13438 D2 0.00430 0.00003 -0.00044 0.00061 0.00017 0.00447 D3 0.01829 -0.00004 0.00094 -0.00239 -0.00146 0.01683 D4 -3.12956 0.00010 0.00082 0.00124 0.00206 -3.12751 D5 -2.27059 -0.00001 0.00664 -0.00323 0.00341 -2.26718 D6 -0.20413 -0.00008 0.00681 -0.00403 0.00278 -0.20135 D7 1.90563 0.00001 0.00686 -0.00291 0.00394 1.90958 D8 0.87849 0.00005 0.00785 -0.00262 0.00524 0.88373 D9 2.94495 -0.00001 0.00802 -0.00342 0.00461 2.94955 D10 -1.22847 0.00008 0.00807 -0.00230 0.00577 -1.22270 D11 -3.05477 -0.00003 0.00288 0.00051 0.00338 -3.05139 D12 -1.01195 0.00002 0.00294 0.00082 0.00376 -1.00819 D13 1.10999 -0.00001 0.00286 0.00109 0.00395 1.11394 D14 1.10578 -0.00001 0.00297 0.00127 0.00424 1.11002 D15 -3.13459 0.00004 0.00304 0.00158 0.00462 -3.12997 D16 -1.01265 0.00001 0.00296 0.00185 0.00480 -1.00784 D17 -0.93740 -0.00001 0.00309 0.00072 0.00382 -0.93358 D18 1.10542 0.00004 0.00316 0.00104 0.00420 1.10962 D19 -3.05582 0.00001 0.00308 0.00131 0.00438 -3.05144 D20 1.92131 -0.00001 -0.00363 -0.00384 -0.00747 1.91384 D21 -1.21301 0.00002 -0.00266 -0.00289 -0.00555 -1.21856 D22 -0.19009 -0.00004 -0.00368 -0.00347 -0.00714 -0.19723 D23 2.95878 -0.00001 -0.00271 -0.00252 -0.00522 2.95356 D24 -2.25561 -0.00005 -0.00389 -0.00339 -0.00729 -2.26290 D25 0.89326 -0.00001 -0.00292 -0.00244 -0.00537 0.88789 D26 -3.13048 0.00006 0.00076 0.00177 0.00254 -3.12794 D27 0.01574 0.00001 0.00081 0.00051 0.00132 0.01706 D28 0.00359 0.00003 -0.00024 0.00079 0.00056 0.00415 D29 -3.13337 -0.00002 -0.00019 -0.00047 -0.00067 -3.13404 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.016938 0.001800 NO RMS Displacement 0.005390 0.001200 NO Predicted change in Energy=-1.719872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.689323 0.967024 0.311851 2 6 0 2.881211 0.489632 0.602403 3 1 0 1.471262 2.002200 0.507119 4 1 0 3.142066 -0.536455 0.417256 5 1 0 3.647432 1.104304 1.035176 6 6 0 0.564425 0.152899 -0.280781 7 1 0 0.153727 0.665525 -1.144591 8 1 0 0.948350 -0.805830 -0.612257 9 6 0 -0.587520 -0.093765 0.734890 10 1 0 -1.316449 -0.756542 0.281288 11 1 0 -0.174225 -0.595845 1.603756 12 6 0 -1.266957 1.186777 1.156907 13 6 0 -2.488323 1.531494 0.807039 14 1 0 -0.687367 1.846400 1.778208 15 1 0 -2.927291 2.459299 1.121262 16 1 0 -3.102590 0.898089 0.193346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316404 0.000000 3 H 1.075764 2.069999 0.000000 4 H 2.093328 1.074793 3.040466 0.000000 5 H 2.091945 1.073409 2.412629 1.824640 0.000000 6 C 1.509771 2.502179 2.205233 2.758024 3.484515 7 H 2.137799 3.243778 2.500148 3.579705 4.141242 8 H 2.132142 2.624799 3.067811 2.438205 3.694277 9 C 2.547204 3.519943 2.946783 3.769174 4.411389 10 H 3.465008 4.390491 3.928484 4.466013 5.354550 11 H 2.753978 3.393621 3.264978 3.522655 4.221238 12 C 3.082532 4.242733 2.930014 4.791252 4.916588 13 C 4.244592 5.473504 3.998728 6.010792 6.154837 14 H 2.927825 3.994757 2.509904 4.711130 4.460189 15 H 4.918857 6.155283 4.464681 6.804944 6.713450 16 H 4.793874 6.011659 4.715679 6.411223 6.805439 6 7 8 9 10 6 C 0.000000 7 H 1.085185 0.000000 8 H 1.084636 1.754905 0.000000 9 C 1.555444 2.158337 2.163501 0.000000 10 H 2.163490 2.493356 2.435193 1.084604 0.000000 11 H 2.158171 3.041714 2.492987 1.085276 1.754828 12 C 2.547511 2.754441 3.465258 1.509809 2.132053 13 C 3.521810 3.396939 4.391834 2.501945 2.623893 14 H 2.945227 3.262616 3.927367 2.205158 3.067869 15 H 4.413308 4.224262 5.356001 3.484530 3.693508 16 H 3.771883 3.528139 4.467936 2.757286 2.436358 11 12 13 14 15 11 H 0.000000 12 C 2.138102 0.000000 13 C 3.242743 1.316424 0.000000 14 H 2.501661 1.075659 2.070212 0.000000 15 H 4.140782 2.092198 1.073429 2.413397 0.000000 16 H 3.577208 2.093165 1.074777 3.040458 1.824591 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 -1.512459 -0.438204 -0.299415 2 6 0 -2.729153 -0.364854 0.197774 3 1 0 -1.113562 -1.395714 -0.584590 4 1 0 -3.167589 0.572245 0.488975 5 1 0 -3.339454 -1.237536 0.332560 6 6 0 -0.598046 0.746660 -0.497801 7 1 0 -0.201392 0.741158 -1.507881 8 1 0 -1.161555 1.663844 -0.364890 9 6 0 0.597586 0.745642 0.497122 10 1 0 1.161481 1.662756 0.365635 11 1 0 0.200577 0.739168 1.507155 12 6 0 1.511761 -0.439216 0.297326 13 6 0 2.730215 -0.364354 -0.195357 14 1 0 1.111138 -1.397378 0.577447 15 1 0 3.341087 -1.236473 -0.331355 16 1 0 3.169841 0.573894 -0.480953 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9620529 1.6540882 1.5509520 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 216.4383473491 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000978 0.000052 0.000086 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530001 A.U. after 9 cycles NFock= 9 Conv=0.85D-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 0.000020083 0.000128434 0.000037959 2 6 -0.000033579 -0.000048176 0.000077896 3 1 -0.000031816 -0.000046765 -0.000028697 4 1 -0.000004141 0.000021779 -0.000042516 5 1 0.000041807 -0.000007978 -0.000014461 6 6 -0.000015654 -0.000051024 0.000075710 7 1 -0.000041487 -0.000016442 -0.000013827 8 1 0.000001749 0.000015756 -0.000008630 9 6 0.000036428 -0.000035404 -0.000060572 10 1 -0.000018736 -0.000013036 0.000006183 11 1 0.000001085 0.000030421 -0.000026685 12 6 0.000008970 0.000018847 -0.000012799 13 6 0.000023081 0.000013408 -0.000035930 14 1 0.000019164 -0.000000418 0.000023401 15 1 -0.000003102 -0.000002923 0.000009008 16 1 -0.000003853 -0.000006478 0.000013960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128434 RMS 0.000035238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101865 RMS 0.000030024 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -1.66D-06 DEPred=-1.72D-06 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 1.7167D+00 7.0488D-02 Trust test= 9.63D-01 RLast= 2.35D-02 DXMaxT set to 1.02D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00146 0.00339 0.00400 0.01696 0.02133 Eigenvalues --- 0.03161 0.03204 0.03289 0.04102 0.04173 Eigenvalues --- 0.04882 0.05568 0.05670 0.09205 0.09529 Eigenvalues --- 0.12717 0.13121 0.15386 0.15979 0.16000 Eigenvalues --- 0.16024 0.16164 0.16589 0.18915 0.21361 Eigenvalues --- 0.21894 0.26075 0.28209 0.31616 0.35158 Eigenvalues --- 0.35348 0.35430 0.35592 0.36255 0.36487 Eigenvalues --- 0.36650 0.36728 0.36807 0.37343 0.38481 Eigenvalues --- 0.62907 0.65647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.34130191D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84973 0.21236 -0.05922 -0.04329 0.04042 Iteration 1 RMS(Cart)= 0.00123320 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 0.00002 0.00005 -0.00005 0.00001 2.48765 R2 2.03290 -0.00004 -0.00012 0.00004 -0.00009 2.03281 R3 2.85305 0.00003 0.00020 0.00000 0.00021 2.85326 R4 2.03106 -0.00001 -0.00001 0.00000 -0.00001 2.03105 R5 2.02845 0.00002 0.00001 0.00001 0.00002 2.02847 R6 2.05070 0.00002 0.00003 0.00000 0.00003 2.05073 R7 2.04967 -0.00001 -0.00005 0.00002 -0.00003 2.04964 R8 2.93936 -0.00010 0.00001 -0.00024 -0.00024 2.93913 R9 2.04960 0.00002 0.00001 0.00002 0.00003 2.04963 R10 2.05088 -0.00004 0.00002 -0.00009 -0.00008 2.05080 R11 2.85313 0.00000 -0.00002 0.00006 0.00005 2.85317 R12 2.48768 -0.00001 -0.00001 -0.00001 -0.00002 2.48766 R13 2.03270 0.00002 0.00003 0.00000 0.00003 2.03273 R14 2.02849 0.00000 0.00001 -0.00001 0.00000 2.02848 R15 2.03103 0.00000 -0.00001 0.00002 0.00000 2.03104 A1 2.08568 0.00008 0.00001 0.00029 0.00031 2.08599 A2 2.17206 -0.00007 -0.00011 -0.00003 -0.00014 2.17192 A3 2.02541 -0.00001 0.00009 -0.00026 -0.00017 2.02524 A4 2.12697 -0.00004 -0.00021 0.00004 -0.00017 2.12680 A5 2.12660 0.00005 0.00024 0.00000 0.00024 2.12684 A6 2.02962 -0.00001 -0.00003 -0.00004 -0.00008 2.02954 A7 1.91740 0.00004 0.00020 -0.00014 0.00006 1.91747 A8 1.91014 0.00001 0.00005 -0.00004 0.00001 1.91015 A9 1.96167 -0.00005 -0.00008 0.00010 0.00002 1.96169 A10 1.88414 -0.00001 -0.00011 0.00007 -0.00005 1.88410 A11 1.89062 -0.00002 -0.00013 -0.00010 -0.00023 1.89040 A12 1.89814 0.00003 0.00007 0.00012 0.00018 1.89832 A13 1.89816 0.00004 0.00018 0.00003 0.00021 1.89836 A14 1.89031 0.00002 -0.00002 0.00002 0.00000 1.89031 A15 1.96199 -0.00009 -0.00011 -0.00022 -0.00033 1.96166 A16 1.88395 -0.00001 -0.00001 0.00007 0.00007 1.88401 A17 1.91001 0.00003 0.00003 0.00011 0.00013 1.91014 A18 1.91768 0.00001 -0.00006 0.00000 -0.00006 1.91762 A19 2.17163 0.00001 0.00008 -0.00006 0.00002 2.17165 A20 2.02537 -0.00002 -0.00004 0.00000 -0.00004 2.02532 A21 2.08615 0.00001 -0.00004 0.00006 0.00002 2.08618 A22 2.12698 0.00000 0.00003 -0.00005 -0.00002 2.12696 A23 2.12668 0.00000 -0.00003 0.00004 0.00001 2.12668 A24 2.02953 0.00000 0.00000 0.00000 0.00001 2.02953 D1 -3.13438 0.00004 0.00067 0.00006 0.00073 -3.13365 D2 0.00447 -0.00002 -0.00001 -0.00051 -0.00053 0.00394 D3 0.01683 0.00004 0.00045 0.00017 0.00062 0.01745 D4 -3.12751 -0.00002 -0.00023 -0.00041 -0.00064 -3.12815 D5 -2.26718 -0.00001 0.00106 -0.00008 0.00098 -2.26620 D6 -0.20135 0.00000 0.00107 -0.00010 0.00096 -0.20039 D7 1.90958 0.00002 0.00113 0.00008 0.00121 1.91079 D8 0.88373 -0.00002 0.00084 0.00002 0.00087 0.88460 D9 2.94955 0.00000 0.00085 0.00000 0.00085 2.95040 D10 -1.22270 0.00002 0.00092 0.00018 0.00110 -1.22160 D11 -3.05139 -0.00001 0.00001 -0.00107 -0.00107 -3.05246 D12 -1.00819 0.00001 0.00009 -0.00096 -0.00088 -1.00906 D13 1.11394 -0.00002 -0.00008 -0.00109 -0.00116 1.11277 D14 1.11002 -0.00001 -0.00011 -0.00089 -0.00100 1.10901 D15 -3.12997 0.00001 -0.00003 -0.00078 -0.00081 -3.13078 D16 -1.00784 -0.00002 -0.00019 -0.00091 -0.00110 -1.00894 D17 -0.93358 -0.00001 0.00006 -0.00098 -0.00092 -0.93450 D18 1.10962 0.00001 0.00014 -0.00087 -0.00073 1.10889 D19 -3.05144 -0.00002 -0.00002 -0.00099 -0.00102 -3.05246 D20 1.91384 0.00001 0.00113 -0.00193 -0.00080 1.91304 D21 -1.21856 0.00001 0.00098 -0.00178 -0.00080 -1.21936 D22 -0.19723 0.00000 0.00096 -0.00189 -0.00093 -0.19817 D23 2.95356 0.00000 0.00081 -0.00174 -0.00094 2.95262 D24 -2.26290 -0.00002 0.00099 -0.00204 -0.00106 -2.26396 D25 0.88789 -0.00002 0.00084 -0.00190 -0.00106 0.88683 D26 -3.12794 -0.00001 -0.00023 0.00009 -0.00014 -3.12808 D27 0.01706 0.00001 0.00004 0.00025 0.00030 0.01735 D28 0.00415 -0.00001 -0.00008 -0.00006 -0.00014 0.00401 D29 -3.13404 0.00001 0.00020 0.00010 0.00030 -3.13374 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003093 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-2.054316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.688674 0.967100 0.312352 2 6 0 2.881036 0.490480 0.602236 3 1 0 1.469625 2.001951 0.507980 4 1 0 3.142625 -0.535202 0.415912 5 1 0 3.647299 1.105474 1.034503 6 6 0 0.564228 0.152168 -0.280311 7 1 0 0.153385 0.664294 -1.144370 8 1 0 0.948701 -0.806441 -0.611451 9 6 0 -0.587861 -0.094510 0.735002 10 1 0 -1.317028 -0.756936 0.281234 11 1 0 -0.174828 -0.596802 1.603819 12 6 0 -1.266642 1.186364 1.157155 13 6 0 -2.487418 1.532281 0.806449 14 1 0 -0.687011 1.845154 1.779332 15 1 0 -2.925919 2.460216 1.120934 16 1 0 -3.101790 0.899613 0.192096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316408 0.000000 3 H 1.075718 2.070148 0.000000 4 H 2.093230 1.074787 3.040485 0.000000 5 H 2.092095 1.073420 2.413122 1.824600 0.000000 6 C 1.509882 2.502188 2.205186 2.757778 3.484660 7 H 2.137952 3.243598 2.500414 3.578942 4.141202 8 H 2.132233 2.624683 3.067825 2.437694 3.694186 9 C 2.547206 3.520382 2.946173 3.769954 4.412056 10 H 3.465186 4.391222 3.927889 4.467193 5.355420 11 H 2.754327 3.394651 3.264752 3.524261 4.222620 12 C 3.081503 4.242102 2.928100 4.791124 4.916137 13 C 4.243030 5.472418 3.995980 6.010357 6.153773 14 H 2.926925 3.993953 2.508386 4.710745 4.459612 15 H 4.917079 6.153831 4.461673 6.804176 6.711929 16 H 4.792448 6.010808 4.713042 6.411045 6.804574 6 7 8 9 10 6 C 0.000000 7 H 1.085202 0.000000 8 H 1.084622 1.754876 0.000000 9 C 1.555319 2.158071 2.163517 0.000000 10 H 2.163545 2.492862 2.435747 1.084620 0.000000 11 H 2.158033 3.041485 2.492727 1.085235 1.754849 12 C 2.547146 2.754279 3.465110 1.509833 2.132181 13 C 3.521122 3.396018 4.391693 2.501974 2.624153 14 H 2.945153 3.263239 3.927130 2.205164 3.067913 15 H 4.412674 4.223630 5.355827 3.484549 3.693737 16 H 3.771144 3.526710 4.467973 2.757330 2.436694 11 12 13 14 15 11 H 0.000000 12 C 2.138048 0.000000 13 C 3.242972 1.316414 0.000000 14 H 2.501256 1.075676 2.070230 0.000000 15 H 4.140898 2.092178 1.073428 2.413399 0.000000 16 H 3.577614 2.093163 1.074780 3.040480 1.824596 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 -1.511781 -0.438457 -0.298907 2 6 0 -2.728901 -0.365298 0.197274 3 1 0 -1.111952 -1.395808 -0.583135 4 1 0 -3.168092 0.571971 0.486764 5 1 0 -3.339278 -1.237966 0.331887 6 6 0 -0.597896 0.746915 -0.497526 7 1 0 -0.201170 0.741461 -1.507596 8 1 0 -1.161863 1.663834 -0.364842 9 6 0 0.597803 0.746555 0.497120 10 1 0 1.162008 1.663389 0.364876 11 1 0 0.200978 0.740867 1.507185 12 6 0 1.511367 -0.438910 0.297949 13 6 0 2.729367 -0.365153 -0.195997 14 1 0 1.110618 -1.396562 0.579698 15 1 0 3.339802 -1.237677 -0.331340 16 1 0 3.169188 0.572585 -0.482974 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9554579 1.6547732 1.5513661 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 216.4475450899 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 0.000003 0.000011 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530243 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000026606 0.000055765 0.000010780 2 6 -0.000002762 -0.000025173 -0.000016085 3 1 -0.000010138 -0.000019518 -0.000010475 4 1 -0.000009938 0.000006207 -0.000001464 5 1 0.000009841 -0.000004532 0.000012490 6 6 0.000022345 -0.000023734 0.000034859 7 1 -0.000011230 -0.000002938 -0.000012738 8 1 0.000004885 0.000004357 -0.000006721 9 6 0.000022491 -0.000001349 -0.000022993 10 1 -0.000005190 0.000000280 0.000004842 11 1 0.000000912 0.000009682 -0.000001002 12 6 -0.000004711 0.000002709 0.000005860 13 6 0.000001599 0.000000910 -0.000008738 14 1 0.000008144 -0.000006896 0.000010387 15 1 -0.000001789 0.000003608 -0.000002022 16 1 0.000002147 0.000000624 0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055765 RMS 0.000014495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053646 RMS 0.000012350 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -2.41D-07 DEPred=-2.05D-07 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.72D-03 DXMaxT set to 1.02D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00152 0.00312 0.00358 0.01697 0.02153 Eigenvalues --- 0.03164 0.03204 0.03279 0.04141 0.04636 Eigenvalues --- 0.05060 0.05490 0.05668 0.09207 0.09497 Eigenvalues --- 0.12444 0.13113 0.14833 0.15713 0.15985 Eigenvalues --- 0.16001 0.16039 0.16582 0.18492 0.21913 Eigenvalues --- 0.22629 0.25339 0.28242 0.31612 0.35289 Eigenvalues --- 0.35366 0.35450 0.35602 0.36434 0.36481 Eigenvalues --- 0.36654 0.36721 0.36815 0.37415 0.38109 Eigenvalues --- 0.62938 0.65611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.55941772D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.36295 -0.32981 -0.05713 0.02327 0.00072 Iteration 1 RMS(Cart)= 0.00125882 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48765 0.00000 0.00000 0.00000 0.00000 2.48765 R2 2.03281 -0.00002 -0.00004 -0.00003 -0.00007 2.03274 R3 2.85326 -0.00002 0.00008 -0.00001 0.00007 2.85333 R4 2.03105 -0.00001 0.00000 -0.00001 -0.00001 2.03104 R5 2.02847 0.00001 0.00001 0.00001 0.00002 2.02849 R6 2.05073 0.00001 0.00001 0.00002 0.00004 2.05077 R7 2.04964 0.00000 -0.00001 0.00000 -0.00001 2.04963 R8 2.93913 -0.00003 -0.00010 -0.00001 -0.00011 2.93902 R9 2.04963 0.00000 0.00002 -0.00002 0.00000 2.04963 R10 2.05080 0.00000 -0.00004 0.00001 -0.00002 2.05078 R11 2.85317 0.00000 0.00002 0.00003 0.00005 2.85322 R12 2.48766 0.00000 -0.00001 0.00001 0.00000 2.48766 R13 2.03273 0.00001 0.00002 0.00000 0.00001 2.03274 R14 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03103 A1 2.08599 0.00004 0.00016 0.00007 0.00023 2.08622 A2 2.17192 -0.00005 -0.00008 -0.00013 -0.00021 2.17172 A3 2.02524 0.00001 -0.00008 0.00006 -0.00002 2.02522 A4 2.12680 -0.00002 -0.00008 -0.00005 -0.00013 2.12667 A5 2.12684 0.00002 0.00011 0.00005 0.00016 2.12699 A6 2.02954 0.00000 -0.00003 0.00000 -0.00003 2.02951 A7 1.91747 0.00001 0.00001 0.00001 0.00002 1.91748 A8 1.91015 0.00001 -0.00001 0.00002 0.00001 1.91016 A9 1.96169 -0.00003 0.00002 -0.00006 -0.00004 1.96165 A10 1.88410 -0.00001 -0.00002 -0.00005 -0.00006 1.88403 A11 1.89040 0.00000 -0.00009 0.00003 -0.00006 1.89034 A12 1.89832 0.00002 0.00009 0.00004 0.00014 1.89846 A13 1.89836 0.00001 0.00010 -0.00002 0.00008 1.89845 A14 1.89031 0.00001 0.00000 0.00007 0.00007 1.89038 A15 1.96166 -0.00001 -0.00014 0.00001 -0.00013 1.96154 A16 1.88401 0.00000 0.00003 0.00001 0.00003 1.88405 A17 1.91014 0.00001 0.00006 -0.00003 0.00003 1.91016 A18 1.91762 -0.00001 -0.00005 -0.00004 -0.00008 1.91754 A19 2.17165 0.00000 0.00002 0.00000 0.00002 2.17167 A20 2.02532 -0.00001 -0.00003 -0.00005 -0.00008 2.02525 A21 2.08618 0.00001 0.00001 0.00005 0.00006 2.08623 A22 2.12696 0.00000 -0.00001 0.00003 0.00002 2.12698 A23 2.12668 0.00000 0.00001 -0.00002 -0.00002 2.12667 A24 2.02953 0.00000 0.00000 -0.00001 0.00000 2.02953 D1 -3.13365 0.00000 0.00005 -0.00001 0.00004 -3.13361 D2 0.00394 0.00001 -0.00019 0.00029 0.00010 0.00405 D3 0.01745 0.00000 0.00025 -0.00020 0.00005 0.01750 D4 -3.12815 0.00001 0.00000 0.00011 0.00011 -3.12803 D5 -2.26620 -0.00001 0.00011 -0.00023 -0.00012 -2.26632 D6 -0.20039 0.00000 0.00008 -0.00027 -0.00019 -0.20058 D7 1.91079 0.00000 0.00020 -0.00024 -0.00003 1.91075 D8 0.88460 0.00000 0.00029 -0.00041 -0.00011 0.88448 D9 2.95040 0.00000 0.00027 -0.00045 -0.00018 2.95022 D10 -1.22160 0.00001 0.00039 -0.00042 -0.00003 -1.22163 D11 -3.05246 -0.00001 -0.00047 -0.00069 -0.00116 -3.05362 D12 -1.00906 0.00000 -0.00039 -0.00065 -0.00104 -1.01010 D13 1.11277 -0.00001 -0.00053 -0.00064 -0.00117 1.11161 D14 1.10901 0.00000 -0.00043 -0.00068 -0.00111 1.10790 D15 -3.13078 0.00000 -0.00035 -0.00065 -0.00099 -3.13177 D16 -1.00894 -0.00001 -0.00049 -0.00063 -0.00112 -1.01006 D17 -0.93450 0.00000 -0.00041 -0.00067 -0.00108 -0.93558 D18 1.10889 0.00000 -0.00032 -0.00063 -0.00096 1.10793 D19 -3.05246 -0.00001 -0.00047 -0.00062 -0.00109 -3.05355 D20 1.91304 0.00000 -0.00014 -0.00143 -0.00157 1.91147 D21 -1.21936 0.00000 -0.00009 -0.00136 -0.00145 -1.22080 D22 -0.19817 -0.00001 -0.00023 -0.00139 -0.00161 -0.19978 D23 2.95262 -0.00001 -0.00017 -0.00132 -0.00149 2.95113 D24 -2.26396 -0.00001 -0.00027 -0.00136 -0.00162 -2.26558 D25 0.88683 -0.00001 -0.00021 -0.00128 -0.00150 0.88533 D26 -3.12808 0.00000 0.00001 0.00014 0.00016 -3.12793 D27 0.01735 0.00000 0.00008 0.00011 0.00019 0.01754 D28 0.00401 0.00000 -0.00004 0.00007 0.00003 0.00404 D29 -3.13374 0.00000 0.00003 0.00004 0.00006 -3.13368 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003653 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-6.556095D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687983 0.967421 0.312091 2 6 0 2.880512 0.491329 0.602165 3 1 0 1.468353 2.002204 0.507216 4 1 0 3.142344 -0.534341 0.416165 5 1 0 3.646643 1.106612 1.034284 6 6 0 0.563973 0.151591 -0.280257 7 1 0 0.152798 0.663150 -1.144517 8 1 0 0.949002 -0.806891 -0.611104 9 6 0 -0.587936 -0.095229 0.735138 10 1 0 -1.317385 -0.757310 0.281318 11 1 0 -0.174902 -0.597841 1.603754 12 6 0 -1.266242 1.185747 1.157836 13 6 0 -2.486344 1.532977 0.806089 14 1 0 -0.686721 1.843458 1.781265 15 1 0 -2.924451 2.460989 1.120912 16 1 0 -3.100550 0.901339 0.190519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316409 0.000000 3 H 1.075680 2.070254 0.000000 4 H 2.093152 1.074779 3.040493 0.000000 5 H 2.092196 1.073432 2.413469 1.824586 0.000000 6 C 1.509917 2.502087 2.205172 2.757444 3.484671 7 H 2.138009 3.243585 2.500395 3.578700 4.141351 8 H 2.132267 2.624524 3.067797 2.437276 3.694057 9 C 2.547155 3.520208 2.946099 3.769556 4.411980 10 H 3.465238 4.391398 3.927631 4.467334 5.355626 11 H 2.754774 3.394853 3.265413 3.523992 4.222992 12 C 3.080648 4.241055 2.927101 4.790032 4.915075 13 C 4.241332 5.470810 3.993636 6.008991 6.152023 14 H 2.926625 3.992954 2.508534 4.709476 4.458583 15 H 4.915230 6.151931 4.459129 6.802549 6.709778 16 H 4.790532 6.009215 4.710316 6.409822 6.802844 6 7 8 9 10 6 C 0.000000 7 H 1.085221 0.000000 8 H 1.084617 1.754848 0.000000 9 C 1.555263 2.157992 2.163564 0.000000 10 H 2.163556 2.492418 2.436264 1.084619 0.000000 11 H 2.158027 3.041460 2.492480 1.085223 1.754860 12 C 2.547013 2.754562 3.465120 1.509858 2.132221 13 C 3.520343 3.395075 4.391472 2.502008 2.624360 14 H 2.945593 3.264678 3.927259 2.205141 3.067828 15 H 4.411995 4.223015 5.355610 3.484591 3.693917 16 H 3.769945 3.524675 4.467608 2.757351 2.437014 11 12 13 14 15 11 H 0.000000 12 C 2.138002 0.000000 13 C 3.243366 1.316413 0.000000 14 H 2.500682 1.075682 2.070268 0.000000 15 H 4.141208 2.092191 1.073432 2.413472 0.000000 16 H 3.578295 2.093150 1.074776 3.040498 1.824596 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 -1.511102 -0.438585 -0.299111 2 6 0 -2.728259 -0.365848 0.197045 3 1 0 -1.110781 -1.395641 -0.583496 4 1 0 -3.167637 0.571318 0.486555 5 1 0 -3.338472 -1.238639 0.331695 6 6 0 -0.597762 0.747299 -0.497454 7 1 0 -0.200866 0.742181 -1.507479 8 1 0 -1.162215 1.663919 -0.364808 9 6 0 0.597793 0.747302 0.497277 10 1 0 1.162320 1.663862 0.364519 11 1 0 0.200941 0.742298 1.507323 12 6 0 1.510949 -0.438640 0.298887 13 6 0 2.728368 -0.365884 -0.196634 14 1 0 1.110275 -1.395766 0.582548 15 1 0 3.338454 -1.238738 -0.331457 16 1 0 3.168055 0.571344 -0.485464 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9454143 1.6556359 1.5520396 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 216.4582701481 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 0.000001 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530330 A.U. after 8 cycles NFock= 8 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 -0.000027854 0.000001254 -0.000011145 2 6 0.000002949 -0.000012920 -0.000004847 3 1 -0.000001792 0.000001625 0.000000389 4 1 -0.000002490 -0.000000097 0.000001490 5 1 -0.000002767 0.000000912 0.000003251 6 6 0.000030170 0.000003711 0.000005734 7 1 -0.000002945 0.000000779 -0.000000917 8 1 0.000001097 -0.000002299 0.000000862 9 6 -0.000001828 0.000008673 -0.000000793 10 1 0.000000184 -0.000001729 0.000000743 11 1 0.000005826 0.000001567 -0.000000368 12 6 -0.000001546 0.000002514 0.000005653 13 6 0.000000968 0.000000212 -0.000001691 14 1 -0.000000063 -0.000004016 0.000004008 15 1 -0.000000166 -0.000000202 -0.000000733 16 1 0.000000259 0.000000014 -0.000001636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030170 RMS 0.000006934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033034 RMS 0.000005646 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -8.73D-08 DEPred=-6.56D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.02D-03 DXMaxT set to 1.02D+00 ITU= 0 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00158 0.00204 0.00350 0.01702 0.02164 Eigenvalues --- 0.03172 0.03207 0.03279 0.04142 0.04663 Eigenvalues --- 0.04989 0.05582 0.05682 0.09399 0.09487 Eigenvalues --- 0.12503 0.13061 0.14887 0.15763 0.15988 Eigenvalues --- 0.16001 0.16040 0.16813 0.18380 0.21929 Eigenvalues --- 0.23066 0.25458 0.29337 0.31627 0.35086 Eigenvalues --- 0.35363 0.35419 0.35577 0.36148 0.36484 Eigenvalues --- 0.36593 0.36666 0.36803 0.36845 0.38161 Eigenvalues --- 0.62937 0.65581 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.23226169D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.64385 -0.80961 0.15132 0.02025 -0.00581 Iteration 1 RMS(Cart)= 0.00099007 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48765 0.00000 0.00000 0.00000 0.00000 2.48766 R2 2.03274 0.00000 -0.00003 0.00002 0.00000 2.03274 R3 2.85333 -0.00003 0.00000 -0.00006 -0.00006 2.85327 R4 2.03104 0.00000 -0.00001 0.00001 0.00000 2.03104 R5 2.02849 0.00000 0.00001 -0.00001 0.00000 2.02849 R6 2.05077 0.00000 0.00002 -0.00001 0.00000 2.05077 R7 2.04963 0.00000 0.00000 0.00001 0.00001 2.04964 R8 2.93902 0.00000 -0.00003 0.00000 -0.00003 2.93899 R9 2.04963 0.00000 -0.00001 0.00001 0.00000 2.04964 R10 2.05078 0.00000 0.00000 -0.00001 -0.00001 2.05077 R11 2.85322 0.00000 0.00002 0.00000 0.00003 2.85324 R12 2.48766 0.00000 0.00000 -0.00001 0.00000 2.48766 R13 2.03274 0.00000 0.00000 0.00000 0.00000 2.03275 R14 2.02849 0.00000 0.00001 -0.00001 0.00000 2.02849 R15 2.03103 0.00000 -0.00001 0.00001 0.00000 2.03104 A1 2.08622 0.00001 0.00009 -0.00002 0.00007 2.08629 A2 2.17172 -0.00002 -0.00011 0.00005 -0.00006 2.17165 A3 2.02522 0.00001 0.00002 -0.00003 -0.00001 2.02521 A4 2.12667 0.00000 -0.00005 0.00003 -0.00002 2.12666 A5 2.12699 0.00000 0.00006 -0.00005 0.00001 2.12700 A6 2.02951 0.00000 -0.00001 0.00001 0.00001 2.02952 A7 1.91748 0.00000 0.00001 0.00001 0.00002 1.91750 A8 1.91016 0.00000 0.00001 0.00003 0.00003 1.91019 A9 1.96165 -0.00001 -0.00004 -0.00002 -0.00006 1.96159 A10 1.88403 0.00000 -0.00003 0.00005 0.00002 1.88405 A11 1.89034 0.00000 0.00000 -0.00003 -0.00003 1.89031 A12 1.89846 0.00000 0.00005 -0.00004 0.00001 1.89847 A13 1.89845 0.00000 0.00001 0.00001 0.00002 1.89847 A14 1.89038 0.00000 0.00004 -0.00009 -0.00005 1.89034 A15 1.96154 0.00001 -0.00001 0.00000 -0.00002 1.96152 A16 1.88405 0.00000 0.00001 0.00000 0.00001 1.88406 A17 1.91016 0.00000 -0.00001 0.00006 0.00005 1.91021 A18 1.91754 0.00000 -0.00004 0.00002 -0.00002 1.91752 A19 2.17167 0.00000 0.00001 -0.00003 -0.00003 2.17164 A20 2.02525 0.00000 -0.00004 0.00002 -0.00002 2.02523 A21 2.08623 0.00000 0.00003 0.00001 0.00005 2.08628 A22 2.12698 0.00000 0.00002 0.00000 0.00001 2.12699 A23 2.12667 0.00000 -0.00001 0.00000 -0.00001 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.13361 0.00000 -0.00002 -0.00004 -0.00006 -3.13367 D2 0.00405 0.00000 0.00015 -0.00023 -0.00007 0.00398 D3 0.01750 0.00000 -0.00007 0.00020 0.00013 0.01763 D4 -3.12803 0.00000 0.00011 0.00002 0.00013 -3.12791 D5 -2.26632 0.00000 -0.00021 -0.00069 -0.00090 -2.26722 D6 -0.20058 0.00000 -0.00024 -0.00060 -0.00084 -0.20142 D7 1.91075 0.00000 -0.00019 -0.00065 -0.00084 1.90991 D8 0.88448 0.00000 -0.00025 -0.00046 -0.00071 0.88378 D9 2.95022 0.00000 -0.00028 -0.00037 -0.00065 2.94957 D10 -1.22163 0.00000 -0.00024 -0.00041 -0.00065 -1.22228 D11 -3.05362 0.00000 -0.00057 -0.00001 -0.00058 -3.05420 D12 -1.01010 0.00000 -0.00053 -0.00005 -0.00058 -1.01068 D13 1.11161 0.00000 -0.00056 -0.00009 -0.00065 1.11096 D14 1.10790 0.00000 -0.00056 0.00001 -0.00056 1.10734 D15 -3.13177 0.00000 -0.00052 -0.00003 -0.00055 -3.13232 D16 -1.01006 0.00000 -0.00055 -0.00007 -0.00062 -1.01069 D17 -0.93558 0.00000 -0.00055 -0.00002 -0.00057 -0.93615 D18 1.10793 0.00000 -0.00051 -0.00006 -0.00057 1.10737 D19 -3.05355 0.00000 -0.00054 -0.00010 -0.00064 -3.05418 D20 1.91147 0.00000 -0.00086 -0.00056 -0.00142 1.91004 D21 -1.22080 0.00000 -0.00080 -0.00057 -0.00137 -1.22218 D22 -0.19978 0.00000 -0.00086 -0.00062 -0.00147 -0.20126 D23 2.95113 0.00000 -0.00080 -0.00062 -0.00142 2.94971 D24 -2.26558 0.00000 -0.00084 -0.00067 -0.00151 -2.26709 D25 0.88533 0.00000 -0.00079 -0.00067 -0.00146 0.88388 D26 -3.12793 0.00000 0.00009 -0.00004 0.00005 -3.12787 D27 0.01754 0.00000 0.00007 0.00000 0.00007 0.01762 D28 0.00404 0.00000 0.00003 -0.00004 0.00000 0.00404 D29 -3.13368 0.00000 0.00001 0.00000 0.00002 -3.13366 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003168 0.001800 NO RMS Displacement 0.000990 0.001200 YES Predicted change in Energy=-2.126888D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687527 0.967673 0.311546 2 6 0 2.879967 0.491790 0.602343 3 1 0 1.467739 2.002563 0.505915 4 1 0 3.141849 -0.534008 0.417129 5 1 0 3.645959 1.107371 1.034283 6 6 0 0.563745 0.151328 -0.280446 7 1 0 0.152192 0.662571 -1.144716 8 1 0 0.949038 -0.807093 -0.611171 9 6 0 -0.587858 -0.095659 0.735234 10 1 0 -1.317478 -0.757624 0.281514 11 1 0 -0.174537 -0.598457 1.603600 12 6 0 -1.265924 1.185287 1.158452 13 6 0 -2.485541 1.533394 0.805897 14 1 0 -0.686609 1.842174 1.782941 15 1 0 -2.923494 2.461355 1.121082 16 1 0 -3.099499 0.902541 0.189270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316411 0.000000 3 H 1.075678 2.070295 0.000000 4 H 2.093143 1.074778 3.040513 0.000000 5 H 2.092204 1.073432 2.413541 1.824591 0.000000 6 C 1.509887 2.502022 2.205139 2.757339 3.484620 7 H 2.137999 3.243784 2.500165 3.578996 4.141532 8 H 2.132268 2.624538 3.067751 2.437293 3.694059 9 C 2.547070 3.519739 2.946286 3.768827 4.411566 10 H 3.465200 4.391185 3.927648 4.466990 5.355425 11 H 2.754895 3.394281 3.266081 3.522823 4.222577 12 C 3.080176 4.240119 2.926886 4.788946 4.914070 13 C 4.240156 5.469465 3.992309 6.007730 6.150524 14 H 2.926820 3.992219 2.509529 4.708373 4.457753 15 H 4.914056 6.150482 4.457785 6.801186 6.708093 16 H 4.789030 6.007774 4.708500 6.408590 6.801265 6 7 8 9 10 6 C 0.000000 7 H 1.085223 0.000000 8 H 1.084620 1.754863 0.000000 9 C 1.555248 2.157962 2.163560 0.000000 10 H 2.163560 2.492191 2.436479 1.084622 0.000000 11 H 2.157977 3.041412 2.492220 1.085219 1.754868 12 C 2.546995 2.754791 3.465141 1.509871 2.132271 13 C 3.519715 3.394240 4.391161 2.502001 2.624521 14 H 2.946168 3.265919 3.927560 2.205140 3.067773 15 H 4.411500 4.222477 5.355367 3.484594 3.694047 16 H 3.768860 3.522868 4.467013 2.757321 2.437264 11 12 13 14 15 11 H 0.000000 12 C 2.137995 0.000000 13 C 3.243742 1.316412 0.000000 14 H 2.500212 1.075683 2.070294 0.000000 15 H 4.141502 2.092196 1.073432 2.413523 0.000000 16 H 3.578928 2.093145 1.074778 3.040516 1.824597 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 -1.510677 -0.438533 -0.299637 2 6 0 -2.727621 -0.366263 0.197115 3 1 0 -1.110257 -1.395340 -0.584712 4 1 0 -3.166993 0.570680 0.487352 5 1 0 -3.337651 -1.239218 0.331543 6 6 0 -0.597631 0.747613 -0.497531 7 1 0 -0.200454 0.742799 -1.507449 8 1 0 -1.162330 1.664077 -0.364828 9 6 0 0.597663 0.747659 0.497491 10 1 0 1.162369 1.664107 0.364695 11 1 0 0.200511 0.742923 1.507416 12 6 0 1.510642 -0.438522 0.299621 13 6 0 2.727622 -0.366295 -0.197050 14 1 0 1.110171 -1.395324 0.584660 15 1 0 3.337593 -1.239288 -0.331494 16 1 0 3.167057 0.570633 -0.487239 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373268 1.6563005 1.5526308 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 216.4669220735 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "15_hexadiene_gauche_OP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000004 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530356 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000015462 -0.000005135 0.000001753 2 6 0.000004110 -0.000001828 -0.000006600 3 1 0.000002225 0.000002843 -0.000000533 4 1 -0.000000740 -0.000000785 0.000001192 5 1 -0.000002514 0.000000130 0.000002606 6 6 0.000017124 0.000003623 -0.000011354 7 1 0.000000794 -0.000000294 -0.000000071 8 1 -0.000000753 -0.000000751 0.000001330 9 6 -0.000005242 0.000005797 0.000009539 10 1 0.000001474 0.000001940 -0.000000468 11 1 0.000001146 -0.000000993 0.000001615 12 6 0.000000889 -0.000004386 0.000002531 13 6 -0.000002292 -0.000000075 0.000001155 14 1 -0.000001168 -0.000000966 -0.000000738 15 1 0.000000118 0.000000449 -0.000001057 16 1 0.000000292 0.000000432 -0.000000899 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017124 RMS 0.000004568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012417 RMS 0.000002857 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -2.59D-08 DEPred=-2.13D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 4.39D-03 DXMaxT set to 1.02D+00 ITU= 0 0 0 1 1 1 1 1 1 -1 1 1 1 0 Eigenvalues --- 0.00154 0.00188 0.00346 0.01704 0.02189 Eigenvalues --- 0.03165 0.03207 0.03269 0.04128 0.04688 Eigenvalues --- 0.04950 0.05545 0.05681 0.09334 0.09473 Eigenvalues --- 0.12422 0.13067 0.14776 0.15762 0.15999 Eigenvalues --- 0.16001 0.16048 0.16642 0.18462 0.21815 Eigenvalues --- 0.22060 0.25200 0.29345 0.31613 0.34093 Eigenvalues --- 0.35365 0.35425 0.35633 0.35801 0.36437 Eigenvalues --- 0.36630 0.36673 0.36809 0.36872 0.37664 Eigenvalues --- 0.62952 0.65570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.15040687D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07890 -0.00098 -0.17154 0.08654 0.00708 Iteration 1 RMS(Cart)= 0.00010954 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R2 2.03274 0.00000 0.00000 0.00000 0.00001 2.03274 R3 2.85327 -0.00001 -0.00003 -0.00002 -0.00004 2.85323 R4 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R5 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R6 2.05077 0.00000 0.00000 0.00000 0.00000 2.05077 R7 2.04964 0.00000 0.00000 0.00000 0.00000 2.04964 R8 2.93899 0.00001 0.00001 0.00003 0.00004 2.93903 R9 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R10 2.05077 0.00000 0.00001 0.00000 0.00000 2.05077 R11 2.85324 0.00000 0.00000 -0.00001 -0.00001 2.85323 R12 2.48766 0.00000 0.00000 0.00000 0.00000 2.48766 R13 2.03275 0.00000 0.00000 0.00000 0.00000 2.03274 R14 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R15 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 A1 2.08629 0.00000 0.00000 0.00000 0.00000 2.08628 A2 2.17165 0.00000 -0.00001 -0.00001 -0.00002 2.17163 A3 2.02521 0.00000 0.00002 0.00001 0.00002 2.02523 A4 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A5 2.12700 0.00000 -0.00001 0.00000 -0.00001 2.12699 A6 2.02952 0.00000 0.00001 0.00000 0.00001 2.02953 A7 1.91750 0.00000 0.00000 0.00002 0.00002 1.91753 A8 1.91019 0.00000 0.00001 0.00000 0.00001 1.91020 A9 1.96159 -0.00001 -0.00001 -0.00002 -0.00003 1.96156 A10 1.88405 0.00000 0.00000 0.00001 0.00001 1.88406 A11 1.89031 0.00000 0.00002 0.00000 0.00001 1.89033 A12 1.89847 0.00000 -0.00001 -0.00001 -0.00002 1.89845 A13 1.89847 0.00000 -0.00001 -0.00001 -0.00002 1.89845 A14 1.89034 0.00000 0.00000 -0.00001 -0.00001 1.89033 A15 1.96152 0.00001 0.00003 0.00000 0.00003 1.96155 A16 1.88406 0.00000 0.00000 0.00000 0.00000 1.88407 A17 1.91021 0.00000 -0.00001 -0.00001 -0.00001 1.91020 A18 1.91752 0.00000 -0.00001 0.00001 0.00000 1.91752 A19 2.17164 0.00000 0.00000 0.00000 -0.00001 2.17164 A20 2.02523 0.00000 -0.00001 0.00001 0.00000 2.02523 A21 2.08628 0.00000 0.00001 0.00000 0.00000 2.08628 A22 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A23 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.13367 0.00000 -0.00005 0.00004 0.00000 -3.13367 D2 0.00398 0.00000 0.00005 0.00002 0.00007 0.00405 D3 0.01763 0.00000 -0.00003 0.00001 -0.00002 0.01761 D4 -3.12791 0.00000 0.00006 -0.00001 0.00006 -3.12785 D5 -2.26722 0.00000 -0.00020 0.00017 -0.00003 -2.26725 D6 -0.20142 0.00000 -0.00019 0.00020 0.00001 -0.20141 D7 1.90991 0.00000 -0.00021 0.00017 -0.00004 1.90988 D8 0.88378 0.00000 -0.00018 0.00014 -0.00004 0.88373 D9 2.94957 0.00000 -0.00018 0.00017 -0.00001 2.94956 D10 -1.22228 0.00000 -0.00020 0.00014 -0.00005 -1.22233 D11 -3.05420 0.00000 -0.00006 0.00005 -0.00001 -3.05421 D12 -1.01068 0.00000 -0.00007 0.00005 -0.00002 -1.01070 D13 1.11096 0.00000 -0.00006 0.00006 0.00000 1.11095 D14 1.10734 0.00000 -0.00007 0.00004 -0.00003 1.10732 D15 -3.13232 0.00000 -0.00008 0.00004 -0.00004 -3.13236 D16 -1.01069 0.00000 -0.00007 0.00005 -0.00002 -1.01070 D17 -0.93615 0.00000 -0.00007 0.00004 -0.00003 -0.93619 D18 1.10737 0.00000 -0.00008 0.00003 -0.00005 1.10732 D19 -3.05418 0.00000 -0.00007 0.00005 -0.00003 -3.05421 D20 1.91004 0.00000 -0.00011 -0.00014 -0.00024 1.90980 D21 -1.22218 0.00000 -0.00011 -0.00011 -0.00021 -1.22239 D22 -0.20126 0.00000 -0.00010 -0.00013 -0.00023 -0.20149 D23 2.94971 0.00000 -0.00010 -0.00010 -0.00020 2.94951 D24 -2.26709 0.00000 -0.00009 -0.00013 -0.00023 -2.26732 D25 0.88388 0.00000 -0.00009 -0.00010 -0.00020 0.88368 D26 -3.12787 0.00000 0.00001 0.00003 0.00004 -3.12783 D27 0.01762 0.00000 -0.00002 0.00002 0.00000 0.01762 D28 0.00404 0.00000 0.00001 0.00000 0.00001 0.00405 D29 -3.13366 0.00000 -0.00002 -0.00001 -0.00003 -3.13369 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.625564D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3164 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0757 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5099 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0748 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0757 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.5353 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.4266 -DE/DX = 0.0 ! ! A3 A(3,1,6) 116.0359 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8484 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8683 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.2829 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.8648 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.4459 -DE/DX = 0.0 ! ! A9 A(1,6,9) 112.3909 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9482 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.307 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7743 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7742 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3083 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3868 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9488 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4472 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8658 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.426 -DE/DX = 0.0 ! ! A20 A(9,12,14) 116.037 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5349 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8675 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8486 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.2836 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -179.5461 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 0.2278 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 1.0101 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) -179.2159 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -129.902 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -11.5405 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 109.4299 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 50.6366 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 168.9982 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -70.0314 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -174.9928 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -57.9077 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 63.6531 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4461 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4689 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.9081 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.6376 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4475 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9917 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 109.4374 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -70.0255 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -11.5311 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 169.006 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -129.8948 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 50.6423 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.2139 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 1.0093 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2315 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.5453 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.687527 0.967673 0.311546 2 6 0 2.879967 0.491790 0.602343 3 1 0 1.467739 2.002563 0.505915 4 1 0 3.141849 -0.534008 0.417129 5 1 0 3.645959 1.107371 1.034283 6 6 0 0.563745 0.151328 -0.280446 7 1 0 0.152192 0.662571 -1.144716 8 1 0 0.949038 -0.807093 -0.611171 9 6 0 -0.587858 -0.095659 0.735234 10 1 0 -1.317478 -0.757624 0.281514 11 1 0 -0.174537 -0.598457 1.603600 12 6 0 -1.265924 1.185287 1.158452 13 6 0 -2.485541 1.533394 0.805897 14 1 0 -0.686609 1.842174 1.782941 15 1 0 -2.923494 2.461355 1.121082 16 1 0 -3.099499 0.902541 0.189270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316411 0.000000 3 H 1.075678 2.070295 0.000000 4 H 2.093143 1.074778 3.040513 0.000000 5 H 2.092204 1.073432 2.413541 1.824591 0.000000 6 C 1.509887 2.502022 2.205139 2.757339 3.484620 7 H 2.137999 3.243784 2.500165 3.578996 4.141532 8 H 2.132268 2.624538 3.067751 2.437293 3.694059 9 C 2.547070 3.519739 2.946286 3.768827 4.411566 10 H 3.465200 4.391185 3.927648 4.466990 5.355425 11 H 2.754895 3.394281 3.266081 3.522823 4.222577 12 C 3.080176 4.240119 2.926886 4.788946 4.914070 13 C 4.240156 5.469465 3.992309 6.007730 6.150524 14 H 2.926820 3.992219 2.509529 4.708373 4.457753 15 H 4.914056 6.150482 4.457785 6.801186 6.708093 16 H 4.789030 6.007774 4.708500 6.408590 6.801265 6 7 8 9 10 6 C 0.000000 7 H 1.085223 0.000000 8 H 1.084620 1.754863 0.000000 9 C 1.555248 2.157962 2.163560 0.000000 10 H 2.163560 2.492191 2.436479 1.084622 0.000000 11 H 2.157977 3.041412 2.492220 1.085219 1.754868 12 C 2.546995 2.754791 3.465141 1.509871 2.132271 13 C 3.519715 3.394240 4.391161 2.502001 2.624521 14 H 2.946168 3.265919 3.927560 2.205140 3.067773 15 H 4.411500 4.222477 5.355367 3.484594 3.694047 16 H 3.768860 3.522868 4.467013 2.757321 2.437264 11 12 13 14 15 11 H 0.000000 12 C 2.137995 0.000000 13 C 3.243742 1.316412 0.000000 14 H 2.500212 1.075683 2.070294 0.000000 15 H 4.141502 2.092196 1.073432 2.413523 0.000000 16 H 3.578928 2.093145 1.074778 3.040516 1.824597 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 -1.510677 -0.438533 -0.299637 2 6 0 -2.727621 -0.366263 0.197115 3 1 0 -1.110257 -1.395340 -0.584712 4 1 0 -3.166993 0.570680 0.487352 5 1 0 -3.337651 -1.239218 0.331543 6 6 0 -0.597631 0.747613 -0.497531 7 1 0 -0.200454 0.742799 -1.507449 8 1 0 -1.162330 1.664077 -0.364828 9 6 0 0.597663 0.747659 0.497491 10 1 0 1.162369 1.664107 0.364695 11 1 0 0.200511 0.742923 1.507416 12 6 0 1.510642 -0.438522 0.299621 13 6 0 2.727622 -0.366295 -0.197050 14 1 0 1.110171 -1.395324 0.584660 15 1 0 3.337593 -1.239288 -0.331494 16 1 0 3.167057 0.570633 -0.487239 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9373268 1.6563005 1.5526308 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65878 -0.64044 -0.61205 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53462 -0.50903 -0.47432 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18512 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32004 0.33532 0.34622 0.36224 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39775 0.45087 0.49784 0.52815 Alpha virt. eigenvalues -- 0.58397 0.61658 0.85083 0.89123 0.94310 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03407 Alpha virt. eigenvalues -- 1.09215 1.09388 1.11379 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20943 1.28287 1.30803 1.33160 Alpha virt. eigenvalues -- 1.34871 1.37779 1.39429 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43666 1.45674 1.63142 1.64855 1.67815 Alpha virt. eigenvalues -- 1.72744 1.76911 1.99123 2.09023 2.35749 Alpha virt. eigenvalues -- 2.49755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292895 0.541316 0.398315 -0.054865 -0.051308 0.269579 2 C 0.541316 5.196553 -0.041781 0.399739 0.396484 -0.081023 3 H 0.398315 -0.041781 0.454063 0.002280 -0.001997 -0.038321 4 H -0.054865 0.399739 0.002280 0.469887 -0.021693 -0.001878 5 H -0.051308 0.396484 -0.001997 -0.021693 0.466161 0.002588 6 C 0.269579 -0.081023 -0.038321 -0.001878 0.002588 5.452928 7 H -0.046030 0.001476 -0.000702 0.000056 -0.000060 0.382230 8 H -0.050736 0.001129 0.002159 0.002309 0.000060 0.391615 9 C -0.089704 0.000616 -0.000600 0.000052 -0.000067 0.249678 10 H 0.003776 -0.000035 -0.000032 -0.000002 0.000001 -0.039390 11 H -0.000136 0.001359 0.000242 0.000085 -0.000012 -0.048029 12 C 0.000235 0.000114 0.001726 0.000000 0.000002 -0.089723 13 C 0.000114 0.000000 0.000110 0.000000 0.000000 0.000616 14 H 0.001726 0.000110 0.000276 0.000000 -0.000002 -0.000601 15 H 0.000002 0.000000 -0.000002 0.000000 0.000000 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C -0.046030 -0.050736 -0.089704 0.003776 -0.000136 0.000235 2 C 0.001476 0.001129 0.000616 -0.000035 0.001359 0.000114 3 H -0.000702 0.002159 -0.000600 -0.000032 0.000242 0.001726 4 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 5 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 6 C 0.382230 0.391615 0.249678 -0.039390 -0.048029 -0.089723 7 H 0.503037 -0.022054 -0.048032 -0.000592 0.003402 -0.000136 8 H -0.022054 0.496404 -0.039390 -0.002239 -0.000592 0.003776 9 C -0.048032 -0.039390 5.452925 0.391617 0.382230 0.269573 10 H -0.000592 -0.002239 0.391617 0.496400 -0.022053 -0.050736 11 H 0.003402 -0.000592 0.382230 -0.022053 0.503031 -0.046030 12 C -0.000136 0.003776 0.269573 -0.050736 -0.046030 5.292918 13 C 0.001359 -0.000035 -0.081026 0.001130 0.001475 0.541316 14 H 0.000242 -0.000032 -0.038320 0.002159 -0.000702 0.398315 15 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051310 16 H 0.000085 -0.000002 -0.001878 0.002309 0.000056 -0.054865 13 14 15 16 1 C 0.000114 0.001726 0.000002 0.000000 2 C 0.000000 0.000110 0.000000 0.000000 3 H 0.000110 0.000276 -0.000002 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 -0.000002 0.000000 0.000000 6 C 0.000616 -0.000601 -0.000067 0.000052 7 H 0.001359 0.000242 -0.000012 0.000085 8 H -0.000035 -0.000032 0.000001 -0.000002 9 C -0.081026 -0.038320 0.002588 -0.001878 10 H 0.001130 0.002159 0.000060 0.002309 11 H 0.001475 -0.000702 -0.000060 0.000056 12 C 0.541316 0.398315 -0.051310 -0.054865 13 C 5.196554 -0.041780 0.396485 0.399740 14 H -0.041780 0.454059 -0.001997 0.002280 15 H 0.396485 -0.001997 0.466163 -0.021692 16 H 0.399740 0.002280 -0.021692 0.469886 Mulliken charges: 1 1 C -0.215181 2 C -0.416057 3 H 0.224264 4 H 0.204029 5 H 0.209843 6 C -0.450254 7 H 0.225733 8 H 0.217624 9 C -0.450263 10 H 0.217625 11 H 0.225734 12 C -0.215177 13 C -0.416057 14 H 0.224266 15 H 0.209842 16 H 0.204028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009083 2 C -0.002184 6 C -0.006898 9 C -0.006904 12 C 0.009090 13 C -0.002187 Electronic spatial extent (au): = 815.8750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1281 Z= 0.0000 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8381 YY= -36.5656 ZZ= -41.5253 XY= 0.0001 XZ= -2.1779 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1383 YY= 2.4107 ZZ= -2.5489 XY= 0.0001 XZ= -2.1779 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= -1.6800 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.4879 XXZ= 0.0003 XZZ= -0.0003 YZZ= 1.2951 YYZ= -0.0001 XYZ= -0.7477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4070 YYYY= -147.3016 ZZZZ= -92.3487 XXXY= 0.0024 XXXZ= -35.2030 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= -2.2358 ZZZY= 0.0006 XXYY= -156.3788 XXZZ= -180.4277 YYZZ= -42.7003 XXYZ= 0.0005 YYXZ= -1.9379 ZZXY= 0.0001 N-N= 2.164669220735D+02 E-N=-9.711208684159D+02 KE= 2.312815330120D+02 1\1\GINC-DYN1179-232\FOpt\RHF\3-21G\C6H10\PG1910\03-Feb-2014\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,1.6875271596,0. 9676727308,0.3115461787\C,2.8799665022,0.4917898625,0.6023425925\H,1.4 677390804,2.0025627598,0.5059147941\H,3.1418494192,-0.5340081035,0.417 1287085\H,3.6459585965,1.1073711688,1.0342833635\C,0.5637445876,0.1513 282157,-0.2804455\H,0.1521922764,0.6625706163,-1.1447164428\H,0.949037 6735,-0.8070928402,-0.6111710801\C,-0.5878579813,-0.0956592303,0.73523 37061\H,-1.3174782835,-0.7576239249,0.2815143317\H,-0.1745365165,-0.59 84565254,1.603600139\C,-1.2659243492,1.1852866573,1.1584522175\C,-2.48 55413839,1.533394089,0.8058967449\H,-0.6866089838,1.8421744069,1.78294 08447\H,-2.9234937068,2.4613549319,1.1210823803\H,-3.0994988804,0.9025 410653,0.1892699213\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.691530 4\RMSD=5.142e-09\RMSF=4.568e-06\Dipole=-0.0094555,-0.0445608,-0.021577 4\Quadrupole=0.2321532,1.264114,-1.4962672,-0.40419,1.5201361,1.268678 6\PG=C01 [X(C6H10)]\\@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 4 minutes 8.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 3 13:43:41 2014.