Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/pah111/Documents/Physical computational/Gau-747.inp" -scrdir="/Users/pah111/Documents/Physical computational/" 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= 772. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 21-Oct-2013 ****************************************** %chk=Hexadiene_321G_anti2.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; ---------------- Hexadiene anti 2 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.90962 2.02127 0.0921 H -4.01968 2.44911 1.06665 H -3.58345 2.62957 -0.72551 C -4.18334 0.70897 -0.10666 H -4.07329 0.28114 -1.08121 C -4.65279 -0.16651 1.07009 H -4.33198 -1.17533 0.91429 H -4.23199 0.20491 1.98106 C -6.18959 -0.12463 1.15996 H -6.5104 0.88418 1.31576 H -6.6104 -0.49606 0.24899 C -6.65904 -1.00012 2.33671 H -6.03269 -1.12272 3.19552 C -7.86545 -1.61527 2.28453 H -8.19163 -2.22356 3.10215 H -8.49181 -1.49267 1.42573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.9999 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 -3.909621 2.021274 0.092104 2 1 0 -4.019676 2.449110 1.066652 3 1 0 -3.583448 2.629567 -0.725509 4 6 0 -4.183344 0.708972 -0.106662 5 1 0 -4.073289 0.281136 -1.081210 6 6 0 -4.652789 -0.166515 1.070089 7 1 0 -4.331984 -1.175331 0.914289 8 1 0 -4.231987 0.204909 1.981061 9 6 0 -6.189594 -0.124634 1.159959 10 1 0 -6.510399 0.884182 1.315760 11 1 0 -6.610396 -0.496058 0.248987 12 6 0 -6.659039 -1.000121 2.336710 13 1 0 -6.032686 -1.122723 3.195517 14 6 0 -7.865454 -1.615270 2.284535 15 1 0 -8.191628 -2.223562 3.102148 16 1 0 -8.491807 -1.492670 1.425727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691218 2.148263 3.067328 9 C 3.308098 3.367701 4.234691 2.514809 3.109057 10 H 3.091012 2.952076 3.972428 2.732978 3.471114 11 H 3.695370 4.006797 4.458877 2.732978 2.968226 12 C 4.661157 4.525095 5.657834 3.875582 4.473243 13 H 4.901356 4.619769 5.954233 4.204707 4.909221 14 C 5.803432 5.726468 6.739034 4.967682 5.413420 15 H 6.739034 6.586524 7.709679 5.912915 6.382375 16 H 5.926447 5.972145 6.761112 5.075263 5.380931 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 2.790944 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.569911 4.558768 4.778395 3.490808 3.959266 16 H 4.077159 4.203142 4.619116 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 3.691219 2.105120 2.425200 1.070000 0.000000 16 H 2.432624 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.786302 -0.299737 -0.481541 2 1 0 2.517310 -0.073239 -1.492106 3 1 0 3.721946 -0.773970 -0.270415 4 6 0 1.941959 0.014029 0.530982 5 1 0 2.210951 -0.212470 1.541548 6 6 0 0.595332 0.696569 0.227119 7 1 0 0.315466 1.316777 1.052902 8 1 0 0.690383 1.296755 -0.653587 9 6 0 -0.485301 -0.377345 0.002302 10 1 0 -0.205435 -0.997552 -0.823481 11 1 0 -0.580352 -0.977531 0.883008 12 6 0 -1.831928 0.305196 -0.301561 13 1 0 -1.851154 1.256320 -0.791349 14 6 0 -2.992610 -0.298808 0.051376 15 1 0 -3.928254 0.175424 -0.159751 16 1 0 -2.973384 -1.249932 0.541165 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926542 1.3899082 1.3739649 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 212.4955647854 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= 9.38D-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=4722493. 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) = -231.681601357 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223704 0.400369 0.394095 0.527232 -0.039408 -0.091347 2 H 0.400369 0.463758 -0.018896 -0.054272 0.001969 -0.002014 3 H 0.394095 -0.018896 0.462690 -0.050282 -0.001317 0.002514 4 C 0.527232 -0.054272 -0.050282 5.292465 0.399640 0.283644 5 H -0.039408 0.001969 -0.001317 0.399640 0.443607 -0.030773 6 C -0.091347 -0.002014 0.002514 0.283644 -0.030773 5.457481 7 H 0.002590 0.000059 -0.000052 -0.041394 -0.001198 0.385378 8 H -0.000161 0.001508 0.000047 -0.044267 0.001584 0.394312 9 C 0.000159 0.000293 -0.000054 -0.089882 0.000992 0.232312 10 H 0.002413 0.000372 -0.000016 -0.000689 0.000082 -0.046427 11 H 0.000377 0.000004 -0.000002 0.000062 0.000362 -0.043749 12 C -0.000038 -0.000006 0.000001 0.005113 -0.000031 -0.080226 13 H 0.000001 0.000000 0.000000 0.000009 0.000000 -0.002126 14 C -0.000001 0.000000 0.000000 -0.000085 0.000001 0.002987 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 7 8 9 10 11 12 1 C 0.002590 -0.000161 0.000159 0.002413 0.000377 -0.000038 2 H 0.000059 0.001508 0.000293 0.000372 0.000004 -0.000006 3 H -0.000052 0.000047 -0.000054 -0.000016 -0.000002 0.000001 4 C -0.041394 -0.044267 -0.089882 -0.000689 0.000062 0.005113 5 H -0.001198 0.001584 0.000992 0.000082 0.000362 -0.000031 6 C 0.385378 0.394312 0.232312 -0.046427 -0.043749 -0.080226 7 H 0.494166 -0.022510 -0.046211 0.003235 -0.001125 0.000229 8 H -0.022510 0.488976 -0.046473 -0.001330 0.002982 -0.000942 9 C -0.046211 -0.046473 5.458861 0.382899 0.391464 0.266615 10 H 0.003235 -0.001330 0.382899 0.488902 -0.021253 -0.045806 11 H -0.001125 0.002982 0.391464 -0.021253 0.486066 -0.045283 12 C 0.000229 -0.000942 0.266615 -0.045806 -0.045283 5.294983 13 H 0.000606 0.001777 -0.032788 0.001113 0.001743 0.398083 14 C 0.000128 0.000065 -0.083816 -0.001346 -0.000142 0.538988 15 H -0.000003 0.000001 0.002619 -0.000057 0.000062 -0.051103 16 H 0.000008 0.000002 -0.001556 0.000264 0.001599 -0.054006 13 14 15 16 1 C 0.000001 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000009 -0.000085 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.002126 0.002987 -0.000073 0.000019 7 H 0.000606 0.000128 -0.000003 0.000008 8 H 0.001777 0.000065 0.000001 0.000002 9 C -0.032788 -0.083816 0.002619 -0.001556 10 H 0.001113 -0.001346 -0.000057 0.000264 11 H 0.001743 -0.000142 0.000062 0.001599 12 C 0.398083 0.538988 -0.051103 -0.054006 13 H 0.447490 -0.038923 -0.001283 0.001982 14 C -0.038923 5.214044 0.393677 0.400188 15 H -0.001283 0.393677 0.465684 -0.018990 16 H 0.001982 0.400188 -0.018990 0.462935 Mulliken charges: 1 1 C -0.419985 2 H 0.206854 3 H 0.211272 4 C -0.227294 5 H 0.224491 6 C -0.461912 7 H 0.226094 8 H 0.224433 9 C -0.435433 10 H 0.237643 11 H 0.226832 12 C -0.226569 13 H 0.222316 14 C -0.425765 15 H 0.209467 16 H 0.207555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001858 4 C -0.002802 6 C -0.011384 9 C 0.029042 12 C -0.004253 14 C -0.008744 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= -1.2828 XZ= 0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= -1.2828 XZ= 0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4824 YYY= 1.0030 ZZZ= 1.1037 XYY= -4.5927 XXY= -5.3383 XXZ= 0.5250 XZZ= 6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= 2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5187 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= -30.3532 XXXZ= 1.3430 YYYX= 1.2835 YYYZ= -3.6812 ZZZX= -0.4551 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= -0.4805 ZZXY= -0.9308 N-N= 2.124955647854D+02 E-N=-9.630751034453D+02 KE= 2.311250022453D+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 -0.009376122 -0.051585007 -0.015280451 2 1 0.002257449 0.004844353 0.000757705 3 1 -0.000203307 0.005720930 0.001507208 4 6 0.011404250 0.044781110 0.028809274 5 1 -0.001787889 -0.003916402 -0.001452098 6 6 -0.002786036 0.014739819 -0.029928970 7 1 0.003094134 -0.010027471 0.001369144 8 1 0.004949859 0.002420280 0.007623886 9 6 0.010690972 -0.018515566 0.027124784 10 1 -0.001936047 0.010077564 -0.000234029 11 1 -0.005904026 -0.001411609 -0.007273313 12 6 -0.054138493 -0.015416995 -0.022987233 13 1 0.003919237 0.002740083 0.001211741 14 6 0.049592852 0.020464293 0.009445692 15 1 -0.005504928 -0.001892614 -0.000741034 16 1 -0.004271904 -0.003022768 0.000047695 ------------------------------------------------------------------- Cartesian Forces: Max 0.054138493 RMS 0.017965563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043109117 RMS 0.008941874 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43514813D-02 EMin= 2.36824032D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270577 RMS(Int)= 0.00163688 Iteration 2 RMS(Cart)= 0.00232818 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 R2 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R3 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R4 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R5 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R6 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R7 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R8 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R9 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R10 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R11 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R12 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 R13 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R14 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R15 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 A1 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 A2 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A3 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A4 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A5 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A6 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A7 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A8 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A9 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A10 1.91063 -0.00017 0.00000 -0.01915 -0.01922 1.89142 A11 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A12 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A13 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A14 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A15 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A16 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A17 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A18 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A19 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A20 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A21 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 A22 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A23 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A24 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 D1 -3.14159 0.00059 0.00000 0.00811 0.00788 -3.13371 D2 0.00000 0.00150 0.00000 0.04253 0.04276 0.04276 D3 0.00000 0.00059 0.00000 0.00819 0.00797 0.00796 D4 3.14159 0.00150 0.00000 0.04262 0.04284 -3.09875 D5 -2.61799 0.00094 0.00000 0.02827 0.02854 -2.58946 D6 -0.52360 -0.00135 0.00000 0.00173 0.00192 -0.52168 D7 1.57080 0.00078 0.00000 0.02225 0.02226 1.59305 D8 0.52360 0.00185 0.00000 0.06270 0.06266 0.58625 D9 2.61799 -0.00044 0.00000 0.03616 0.03604 2.65403 D10 -1.57080 0.00169 0.00000 0.05668 0.05638 -1.51442 D11 -1.04720 0.00192 0.00000 0.01658 0.01635 -1.03084 D12 1.04720 -0.00087 0.00000 -0.01908 -0.01927 1.02793 D13 3.14159 -0.00012 0.00000 -0.00659 -0.00655 3.13504 D14 3.14159 0.00016 0.00000 -0.00295 -0.00298 3.13861 D15 -1.04720 -0.00264 0.00000 -0.03861 -0.03860 -1.08580 D16 1.04720 -0.00189 0.00000 -0.02612 -0.02589 1.02131 D17 1.04720 0.00246 0.00000 0.02742 0.02738 1.07457 D18 3.14159 -0.00033 0.00000 -0.00824 -0.00824 3.13335 D19 -1.04720 0.00042 0.00000 0.00425 0.00447 -1.04273 D20 0.52360 0.00028 0.00000 0.04574 0.04592 0.56952 D21 -2.61799 0.00010 0.00000 0.03883 0.03908 -2.57892 D22 -1.57080 -0.00038 0.00000 0.03455 0.03440 -1.53640 D23 1.57080 -0.00056 0.00000 0.02765 0.02756 1.59835 D24 2.61799 0.00269 0.00000 0.06835 0.06823 2.68622 D25 -0.52360 0.00250 0.00000 0.06144 0.06138 -0.46221 D26 -3.14159 0.00054 0.00000 0.01445 0.01450 -3.12709 D27 0.00000 0.00060 0.00000 0.01571 0.01576 0.01576 D28 0.00000 0.00036 0.00000 0.00754 0.00749 0.00750 D29 -3.14159 0.00041 0.00000 0.00880 0.00875 -3.13284 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.223830 0.001800 NO RMS Displacement 0.051731 0.001200 NO Predicted change in Energy=-7.700064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.862885 2.010148 0.072690 2 1 0 -3.901230 2.475473 1.039090 3 1 0 -3.563197 2.614612 -0.761390 4 6 0 -4.173698 0.742374 -0.078076 5 1 0 -4.120941 0.296633 -1.053456 6 6 0 -4.655572 -0.138775 1.065167 7 1 0 -4.331859 -1.160525 0.903448 8 1 0 -4.216157 0.216235 1.988810 9 6 0 -6.204789 -0.123737 1.181611 10 1 0 -6.525849 0.898187 1.346260 11 1 0 -6.639781 -0.471351 0.253511 12 6 0 -6.713291 -1.007586 2.315755 13 1 0 -6.086671 -1.089643 3.184190 14 6 0 -7.858218 -1.652120 2.284436 15 1 0 -8.183137 -2.253392 3.111609 16 1 0 -8.499861 -1.594263 1.426501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073278 0.000000 3 H 1.072790 1.837213 0.000000 4 C 1.313996 2.079886 2.084443 0.000000 5 H 2.066623 3.028921 2.401959 1.073702 0.000000 6 C 2.496244 2.721030 3.480048 1.521720 2.227998 7 H 3.311082 3.663921 4.196926 2.146958 2.448932 8 H 2.648479 2.470891 3.707043 2.133223 3.044817 9 C 3.356737 3.476001 4.272214 2.542103 3.084584 10 H 3.154332 3.077468 4.020648 2.754201 3.450230 11 H 3.728496 4.098849 4.474210 2.768510 2.939816 12 C 4.718355 4.655025 5.701949 3.904141 4.446667 13 H 4.922943 4.699751 5.971351 4.202158 4.872731 14 C 5.853777 5.851979 6.777112 4.989063 5.376467 15 H 6.788032 6.707625 7.748640 5.935007 6.352309 16 H 6.027116 6.153068 6.846323 5.141917 5.375929 6 7 8 9 10 6 C 0.000000 7 H 1.083936 0.000000 8 H 1.082697 1.756948 0.000000 9 C 1.553659 2.158743 2.172972 0.000000 10 H 2.156905 3.041048 2.492510 1.083751 0.000000 11 H 2.169442 2.494771 3.059083 1.082323 1.755766 12 C 2.559884 2.772944 2.800055 1.525138 2.146398 13 H 2.728086 2.878572 2.575476 2.226488 2.742687 14 C 3.746167 3.818900 4.103992 2.507190 3.026457 15 H 4.593827 4.571945 4.805899 3.489153 3.974357 16 H 4.126447 4.223027 4.684466 2.736746 3.180483 11 12 13 14 15 11 H 0.000000 12 C 2.132088 0.000000 13 H 3.045832 1.074041 0.000000 14 C 2.646404 1.314254 2.065022 0.000000 15 H 3.704907 2.084674 2.398906 1.072994 0.000000 16 H 2.469156 2.080096 3.027804 1.072896 1.836942 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 2.822864 -0.216382 -0.474944 2 1 0 2.634974 0.182875 -1.453318 3 1 0 3.742171 -0.747171 -0.319967 4 6 0 1.952656 -0.057537 0.496701 5 1 0 2.165649 -0.459572 1.469242 6 6 0 0.613274 0.640073 0.309549 7 1 0 0.328618 1.141694 1.227299 8 1 0 0.713462 1.385129 -0.469610 9 6 0 -0.505883 -0.368531 -0.070006 10 1 0 -0.220576 -0.866562 -0.989289 11 1 0 -0.596831 -1.116001 0.707451 12 6 0 -1.861292 0.305972 -0.254282 13 1 0 -1.855165 1.308056 -0.640746 14 6 0 -3.009386 -0.270096 0.023730 15 1 0 -3.941367 0.237736 -0.133865 16 1 0 -3.044335 -1.267184 0.418317 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439005 1.3660814 1.3524875 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 212.8142260883 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_321G_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997588 -0.069394 0.001251 0.000932 Ang= -7.96 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=4722388. 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) = -231.689338670 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000791590 -0.000284577 -0.001146992 2 1 0.000800736 0.003039265 -0.000116242 3 1 0.000736109 0.001901638 0.001366016 4 6 -0.003754115 -0.003434089 0.004416653 5 1 -0.001545974 -0.002031867 -0.000823199 6 6 -0.000142111 0.000813235 -0.006425061 7 1 0.001144690 -0.000351067 0.001295329 8 1 -0.000888402 -0.000879636 0.002211588 9 6 0.001876526 -0.004808688 0.005688168 10 1 0.000017619 0.001112007 -0.000381125 11 1 -0.000611661 0.002259367 -0.002139763 12 6 0.003004116 0.003518942 -0.004833024 13 1 0.001734561 0.002002157 0.001366605 14 6 0.001451124 -0.000655929 0.000259699 15 1 -0.001929936 -0.000335399 -0.000964638 16 1 -0.002684873 -0.001865359 0.000225988 ------------------------------------------------------------------- Cartesian Forces: Max 0.006425061 RMS 0.002346352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055093 RMS 0.001811883 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= -7.74D-03 DEPred=-7.70D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.1051D-01 Trust test= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.61964 RFO step: Lambda=-2.31355633D-03 EMin= 2.34283843D-03 Quartic linear search produced a step of 0.05749. Iteration 1 RMS(Cart)= 0.12350187 RMS(Int)= 0.00666009 Iteration 2 RMS(Cart)= 0.00922569 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00002857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00118 0.00036 0.00348 0.00384 2.03204 R2 2.02728 0.00022 0.00030 0.00075 0.00106 2.02834 R3 2.48309 0.00506 -0.00448 0.00737 0.00289 2.48599 R4 2.02900 0.00152 0.00040 0.00443 0.00483 2.03383 R5 2.87563 -0.00419 -0.00199 -0.01617 -0.01816 2.85748 R6 2.04834 0.00048 0.00151 0.00211 0.00362 2.05196 R7 2.04600 0.00124 0.00138 0.00415 0.00553 2.05153 R8 2.93599 -0.00290 0.00148 -0.00979 -0.00830 2.92769 R9 2.04799 0.00099 0.00149 0.00351 0.00500 2.05299 R10 2.04529 0.00136 0.00134 0.00446 0.00580 2.05109 R11 2.88209 -0.00500 -0.00161 -0.01895 -0.02057 2.86152 R12 2.02964 0.00196 0.00044 0.00570 0.00614 2.03578 R13 2.48358 0.00417 -0.00445 0.00568 0.00123 2.48481 R14 2.02767 0.00003 0.00033 0.00025 0.00057 2.02824 R15 2.02748 0.00132 0.00031 0.00385 0.00417 2.03164 A1 2.05529 -0.00360 -0.00225 -0.02407 -0.02634 2.02895 A2 2.10966 0.00231 0.00088 0.01525 0.01611 2.12577 A3 2.11823 0.00128 0.00137 0.00882 0.01016 2.12840 A4 2.08650 0.00039 -0.00045 0.00521 0.00472 2.09123 A5 2.15003 0.00319 0.00320 0.01658 0.01974 2.16977 A6 2.04616 -0.00358 -0.00277 -0.02133 -0.02414 2.02202 A7 1.91683 0.00064 0.00036 0.00408 0.00442 1.92125 A8 1.89920 0.00225 -0.00066 0.01964 0.01897 1.91816 A9 1.94600 -0.00239 0.00203 -0.00868 -0.00663 1.93937 A10 1.89142 -0.00093 -0.00110 -0.01010 -0.01128 1.88014 A11 1.89452 0.00096 -0.00093 0.00179 0.00085 1.89537 A12 1.91514 -0.00051 0.00026 -0.00698 -0.00671 1.90843 A13 1.89222 0.00079 -0.00106 -0.00079 -0.00188 1.89034 A14 1.91068 -0.00026 0.00000 -0.00322 -0.00325 1.90743 A15 1.96339 -0.00234 0.00303 -0.00743 -0.00441 1.95898 A16 1.89027 -0.00107 -0.00117 -0.01275 -0.01399 1.87628 A17 1.91209 0.00065 0.00008 0.00265 0.00272 1.91481 A18 1.89393 0.00223 -0.00096 0.02108 0.02010 1.91404 A19 2.03872 -0.00303 -0.00320 -0.01883 -0.02205 2.01667 A20 2.16150 0.00239 0.00386 0.01302 0.01686 2.17836 A21 2.08295 0.00063 -0.00066 0.00576 0.00509 2.08803 A22 2.11793 0.00091 0.00135 0.00643 0.00779 2.12572 A23 2.11018 0.00258 0.00091 0.01697 0.01787 2.12805 A24 2.05507 -0.00349 -0.00226 -0.02340 -0.02566 2.02941 D1 -3.13371 0.00006 0.00045 0.00669 0.00719 -3.12651 D2 0.04276 -0.00010 0.00246 -0.00896 -0.00655 0.03620 D3 0.00796 -0.00030 0.00046 -0.00623 -0.00572 0.00225 D4 -3.09875 -0.00046 0.00246 -0.02188 -0.01947 -3.11822 D5 -2.58946 0.00059 0.00164 0.14235 0.14394 -2.44552 D6 -0.52168 0.00117 0.00011 0.14417 0.14427 -0.37741 D7 1.59305 0.00051 0.00128 0.14302 0.14425 1.73730 D8 0.58625 0.00037 0.00360 0.12656 0.13019 0.71644 D9 2.65403 0.00096 0.00207 0.12838 0.13052 2.78455 D10 -1.51442 0.00029 0.00324 0.12723 0.13049 -1.38393 D11 -1.03084 -0.00011 0.00094 -0.01013 -0.00921 -1.04006 D12 1.02793 -0.00109 -0.00111 -0.02773 -0.02883 0.99910 D13 3.13504 0.00002 -0.00038 -0.00814 -0.00853 3.12652 D14 3.13861 -0.00004 -0.00017 -0.01093 -0.01110 3.12751 D15 -1.08580 -0.00101 -0.00222 -0.02853 -0.03072 -1.11652 D16 1.02131 0.00010 -0.00149 -0.00894 -0.01042 1.01090 D17 1.07457 0.00082 0.00157 0.00423 0.00578 1.08035 D18 3.13335 -0.00015 -0.00047 -0.01337 -0.01384 3.11951 D19 -1.04273 0.00096 0.00026 0.00621 0.00647 -1.03626 D20 0.56952 0.00094 0.00264 0.16721 0.16982 0.73934 D21 -2.57892 0.00080 0.00225 0.15723 0.15951 -2.41941 D22 -1.53640 0.00103 0.00198 0.17128 0.17323 -1.36316 D23 1.59835 0.00088 0.00158 0.16130 0.16292 1.76127 D24 2.68622 0.00065 0.00392 0.17288 0.17677 2.86299 D25 -0.46221 0.00050 0.00353 0.16290 0.16645 -0.29576 D26 -3.12709 0.00028 0.00083 0.01231 0.01319 -3.11390 D27 0.01576 0.00022 0.00091 0.00996 0.01091 0.02667 D28 0.00750 0.00013 0.00043 0.00200 0.00238 0.00988 D29 -3.13284 0.00006 0.00050 -0.00035 0.00011 -3.13273 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.469351 0.001800 NO RMS Displacement 0.124170 0.001200 NO Predicted change in Energy=-1.568866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.766492 1.981954 0.066393 2 1 0 -3.652860 2.437460 1.033807 3 1 0 -3.464326 2.574706 -0.775878 4 6 0 -4.236383 0.761273 -0.074149 5 1 0 -4.323791 0.331313 -1.056912 6 6 0 -4.704087 -0.109220 1.070394 7 1 0 -4.387820 -1.135756 0.911417 8 1 0 -4.260463 0.233047 2.000249 9 6 0 -6.247871 -0.081954 1.197709 10 1 0 -6.557935 0.944751 1.370906 11 1 0 -6.690651 -0.402932 0.260164 12 6 0 -6.745701 -0.962760 2.324346 13 1 0 -6.178722 -0.912025 3.238955 14 6 0 -7.802630 -1.742072 2.256936 15 1 0 -8.127164 -2.328576 3.095182 16 1 0 -8.390239 -1.826944 1.360637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075309 0.000000 3 H 1.073349 1.824648 0.000000 4 C 1.315528 2.092288 2.092137 0.000000 5 H 2.072923 3.042550 2.418775 1.076257 0.000000 6 C 2.502021 2.755358 3.485568 1.512111 2.205476 7 H 3.289412 3.650071 4.179394 2.143126 2.455751 8 H 2.653768 2.482465 3.718075 2.140731 3.059396 9 C 3.420064 3.620552 4.324467 2.524824 2.992689 10 H 3.251107 3.283485 4.103151 2.740702 3.355891 11 H 3.778351 4.230192 4.510974 2.736890 2.806391 12 C 4.758716 4.774165 5.735196 3.875788 4.355821 13 H 4.925355 4.739378 5.970270 4.189184 4.841605 14 C 5.912467 6.015408 6.830331 4.941539 5.232862 15 H 6.838838 6.854471 7.795469 5.893216 6.227403 16 H 6.128769 6.382376 6.942899 5.100195 5.199867 6 7 8 9 10 6 C 0.000000 7 H 1.085852 0.000000 8 H 1.085624 1.753680 0.000000 9 C 1.549265 2.156908 2.166353 0.000000 10 H 2.153581 3.041223 2.486156 1.086398 0.000000 11 H 2.165450 2.502837 3.055843 1.085390 1.751460 12 C 2.543445 2.754251 2.776940 1.514253 2.140771 13 H 2.742572 2.945305 2.554467 2.204651 2.661020 14 C 3.697981 3.720077 4.063734 2.509030 3.090847 15 H 4.554423 4.491586 4.765729 3.489908 4.018741 16 H 4.077074 4.086429 4.659154 2.767901 3.322610 11 12 13 14 15 11 H 0.000000 12 C 2.139459 0.000000 13 H 3.065036 1.077288 0.000000 14 C 2.648942 1.314904 2.071332 0.000000 15 H 3.716047 2.089996 2.413237 1.073296 0.000000 16 H 2.475369 2.092858 3.042362 1.075100 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 2.882069 0.100862 -0.414252 2 1 0 2.802891 1.041423 -0.929388 3 1 0 3.798209 -0.440859 -0.553192 4 6 0 1.915100 -0.352239 0.354047 5 1 0 2.033818 -1.291529 0.865876 6 6 0 0.593194 0.351056 0.564811 7 1 0 0.290903 0.272747 1.604793 8 1 0 0.693935 1.405836 0.328443 9 6 0 -0.516583 -0.269514 -0.320348 10 1 0 -0.216068 -0.175793 -1.360140 11 1 0 -0.601154 -1.328765 -0.099198 12 6 0 -1.857533 0.402877 -0.113691 13 1 0 -1.832375 1.477544 -0.042925 14 6 0 -3.009287 -0.226941 -0.037775 15 1 0 -3.935591 0.301163 0.084830 16 1 0 -3.076334 -1.298375 -0.095851 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4641943 1.3565593 1.3483592 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 212.9328288755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_321G_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958685 -0.284446 0.003649 0.001012 Ang= -33.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722463. 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) = -231.691145100 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.001443156 0.000611320 0.000225566 2 1 -0.000266171 -0.000054510 -0.000270690 3 1 -0.000267090 0.000071541 -0.000068910 4 6 0.000250210 -0.001653622 0.000869674 5 1 -0.001113699 0.000459964 -0.000169083 6 6 0.000897549 -0.000386565 -0.000089860 7 1 0.000442769 0.000635056 0.000146675 8 1 -0.000563822 0.000073401 -0.000347226 9 6 -0.001284747 -0.001700114 -0.000323369 10 1 0.000611462 -0.000214526 0.000385734 11 1 -0.000580062 0.000839400 0.000391430 12 6 0.001669167 0.002521537 -0.000698895 13 1 -0.000747472 0.000745288 0.000269403 14 6 -0.000719509 -0.001819859 -0.000569495 15 1 0.000131578 -0.000320486 -0.000052854 16 1 0.000096682 0.000192176 0.000301901 ------------------------------------------------------------------- Cartesian Forces: Max 0.002521537 RMS 0.000809313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565932 RMS 0.000459456 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.81D-03 DEPred=-1.57D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6226D+00 Trust test= 1.15D+00 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00237 0.00238 0.01263 0.01305 Eigenvalues --- 0.02681 0.02682 0.02698 0.02750 0.03978 Eigenvalues --- 0.04107 0.05355 0.05411 0.08986 0.09215 Eigenvalues --- 0.12631 0.12838 0.15847 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16236 0.20785 0.21996 Eigenvalues --- 0.22038 0.22923 0.27309 0.28532 0.29595 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37500 Eigenvalues --- 0.53971 0.61229 RFO step: Lambda=-1.16005515D-03 EMin= 1.41788299D-03 Quartic linear search produced a step of 0.76190. Iteration 1 RMS(Cart)= 0.15782935 RMS(Int)= 0.03122570 Iteration 2 RMS(Cart)= 0.05305414 RMS(Int)= 0.00130225 Iteration 3 RMS(Cart)= 0.00191595 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 -0.00029 0.00292 -0.00263 0.00029 2.03233 R2 2.02834 0.00002 0.00081 -0.00022 0.00058 2.02892 R3 2.48599 0.00090 0.00220 -0.00070 0.00150 2.48749 R4 2.03383 0.00006 0.00368 -0.00156 0.00212 2.03595 R5 2.85748 -0.00076 -0.01383 0.00259 -0.01125 2.84623 R6 2.05196 -0.00049 0.00276 -0.00283 -0.00007 2.05189 R7 2.05153 -0.00050 0.00421 -0.00373 0.00048 2.05201 R8 2.92769 0.00080 -0.00633 0.00839 0.00206 2.92975 R9 2.05299 -0.00032 0.00381 -0.00268 0.00112 2.05412 R10 2.05109 -0.00035 0.00442 -0.00322 0.00119 2.05228 R11 2.86152 -0.00147 -0.01567 -0.00006 -0.01573 2.84580 R12 2.03578 -0.00013 0.00467 -0.00287 0.00181 2.03759 R13 2.48481 0.00157 0.00094 0.00190 0.00284 2.48764 R14 2.02824 0.00009 0.00044 0.00030 0.00073 2.02897 R15 2.03164 -0.00032 0.00317 -0.00289 0.00028 2.03193 A1 2.02895 0.00005 -0.02007 0.01063 -0.00951 2.01944 A2 2.12577 0.00001 0.01227 -0.00620 0.00600 2.13177 A3 2.12840 -0.00006 0.00774 -0.00411 0.00355 2.13195 A4 2.09123 -0.00026 0.00360 -0.00431 -0.00085 2.09038 A5 2.16977 0.00046 0.01504 -0.00369 0.01121 2.18097 A6 2.02202 -0.00021 -0.01839 0.00733 -0.01120 2.01081 A7 1.92125 -0.00024 0.00337 -0.00659 -0.00323 1.91802 A8 1.91816 0.00009 0.01445 -0.00607 0.00838 1.92654 A9 1.93937 0.00001 -0.00505 0.00373 -0.00132 1.93805 A10 1.88014 -0.00002 -0.00859 0.00426 -0.00438 1.87576 A11 1.89537 0.00013 0.00064 -0.00018 0.00046 1.89583 A12 1.90843 0.00002 -0.00511 0.00501 -0.00011 1.90832 A13 1.89034 0.00024 -0.00143 0.00066 -0.00079 1.88955 A14 1.90743 0.00034 -0.00248 0.00605 0.00356 1.91099 A15 1.95898 -0.00076 -0.00336 -0.00214 -0.00551 1.95347 A16 1.87628 -0.00020 -0.01066 0.00418 -0.00651 1.86977 A17 1.91481 0.00010 0.00207 -0.00321 -0.00116 1.91365 A18 1.91404 0.00029 0.01532 -0.00515 0.01017 1.92421 A19 2.01667 0.00000 -0.01680 0.00813 -0.00876 2.00791 A20 2.17836 0.00016 0.01284 -0.00410 0.00866 2.18701 A21 2.08803 -0.00016 0.00387 -0.00357 0.00021 2.08825 A22 2.12572 0.00009 0.00593 -0.00181 0.00411 2.12983 A23 2.12805 -0.00009 0.01362 -0.00794 0.00567 2.13372 A24 2.02941 0.00000 -0.01955 0.00976 -0.00980 2.01962 D1 -3.12651 -0.00036 0.00548 -0.03149 -0.02601 3.13067 D2 0.03620 -0.00006 -0.00499 0.00886 0.00386 0.04006 D3 0.00225 0.00009 -0.00436 -0.00084 -0.00519 -0.00295 D4 -3.11822 0.00039 -0.01483 0.03951 0.02467 -3.09355 D5 -2.44552 0.00040 0.10967 0.08484 0.19449 -2.25103 D6 -0.37741 0.00029 0.10992 0.08233 0.19226 -0.18515 D7 1.73730 0.00039 0.10990 0.08700 0.19690 1.93420 D8 0.71644 0.00069 0.09919 0.12386 0.22304 0.93948 D9 2.78455 0.00058 0.09944 0.12135 0.22081 3.00536 D10 -1.38393 0.00068 0.09942 0.12603 0.22545 -1.15848 D11 -1.04006 -0.00022 -0.00702 -0.00520 -0.01222 -1.05228 D12 0.99910 -0.00014 -0.02197 0.00347 -0.01849 0.98061 D13 3.12652 -0.00004 -0.00650 -0.00026 -0.00676 3.11975 D14 3.12751 -0.00002 -0.00846 0.00077 -0.00769 3.11982 D15 -1.11652 0.00006 -0.02341 0.00944 -0.01395 -1.13048 D16 1.01090 0.00017 -0.00794 0.00571 -0.00223 1.00867 D17 1.08035 -0.00009 0.00440 -0.00704 -0.00265 1.07771 D18 3.11951 0.00000 -0.01054 0.00163 -0.00891 3.11060 D19 -1.03626 0.00010 0.00493 -0.00210 0.00281 -1.03345 D20 0.73934 0.00051 0.12939 0.14820 0.27758 1.01692 D21 -2.41941 0.00074 0.12153 0.17925 0.30077 -2.11864 D22 -1.36316 0.00063 0.13199 0.15097 0.28295 -1.08021 D23 1.76127 0.00086 0.12413 0.18201 0.30614 2.06741 D24 2.86299 0.00064 0.13468 0.15085 0.28553 -3.13466 D25 -0.29576 0.00087 0.12682 0.18190 0.30872 0.01296 D26 -3.11390 -0.00041 0.01005 -0.03541 -0.02536 -3.13926 D27 0.02667 -0.00028 0.00831 -0.02713 -0.01882 0.00785 D28 0.00988 -0.00017 0.00182 -0.00307 -0.00126 0.00862 D29 -3.13273 -0.00004 0.00008 0.00520 0.00528 -3.12746 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.653897 0.001800 NO RMS Displacement 0.200889 0.001200 NO Predicted change in Energy=-1.403789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.622207 1.902153 0.053692 2 1 0 -3.306833 2.277599 1.010875 3 1 0 -3.345583 2.499032 -0.794809 4 6 0 -4.310749 0.786986 -0.068865 5 1 0 -4.615794 0.451302 -1.046110 6 6 0 -4.782523 -0.066593 1.078893 7 1 0 -4.491109 -1.099688 0.915240 8 1 0 -4.321854 0.259055 2.006724 9 6 0 -6.324999 -0.003996 1.221905 10 1 0 -6.608249 1.028889 1.407574 11 1 0 -6.788070 -0.299192 0.284959 12 6 0 -6.821330 -0.874908 2.345735 13 1 0 -6.414108 -0.643123 3.316846 14 6 0 -7.680474 -1.864230 2.219117 15 1 0 -8.000621 -2.451423 3.059063 16 1 0 -8.102634 -2.139595 1.269319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075462 0.000000 3 H 1.073657 1.819623 0.000000 4 C 1.316324 2.096572 2.095148 0.000000 5 H 2.074066 3.046297 2.422764 1.077378 0.000000 6 C 2.504662 2.770834 3.486831 1.506160 2.193548 7 H 3.241652 3.580185 4.145755 2.135540 2.503600 8 H 2.646434 2.469110 3.717418 2.141706 3.072972 9 C 3.507593 3.789398 4.382831 2.519711 2.876208 10 H 3.392939 3.551901 4.202000 2.741696 3.213106 11 H 3.862912 4.391562 4.565816 2.728020 2.655893 12 C 4.816629 4.906306 5.772980 3.859430 4.257679 13 H 4.992125 4.848018 6.016203 4.234663 4.844284 14 C 5.945103 6.143561 6.849314 4.859924 5.041395 15 H 6.867051 6.970679 7.812088 5.821201 6.060966 16 H 6.155299 6.525190 6.957515 4.973329 4.922602 6 7 8 9 10 6 C 0.000000 7 H 1.085813 0.000000 8 H 1.085879 1.751047 0.000000 9 C 1.550356 2.158179 2.167424 0.000000 10 H 2.154388 3.042287 2.485805 1.086993 0.000000 11 H 2.169482 2.512782 3.059140 1.086022 1.748256 12 C 2.532784 2.743495 2.765534 1.505930 2.133071 13 H 2.828938 3.110319 2.628283 2.192077 2.545316 14 C 3.595794 3.529400 3.979168 2.508429 3.190362 15 H 4.468181 4.328953 4.689076 3.488948 4.096179 16 H 3.918767 3.774903 4.537795 2.779032 3.505936 11 12 13 14 15 11 H 0.000000 12 C 2.139942 0.000000 13 H 3.074163 1.078244 0.000000 14 C 2.643237 1.316404 2.073595 0.000000 15 H 3.714570 2.094031 2.419385 1.073684 0.000000 16 H 2.466602 2.097581 3.046788 1.075250 1.819568 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 2.944630 0.188851 -0.217887 2 1 0 2.968729 1.256291 -0.346769 3 1 0 3.846767 -0.332082 -0.477729 4 6 0 1.874792 -0.439460 0.221863 5 1 0 1.889498 -1.511592 0.327031 6 6 0 0.560145 0.219196 0.548037 7 1 0 0.234306 -0.077651 1.540358 8 1 0 0.668684 1.299635 0.550123 9 6 0 -0.533592 -0.184947 -0.473732 10 1 0 -0.211689 0.134611 -1.461566 11 1 0 -0.622244 -1.267008 -0.500678 12 6 0 -1.864992 0.439152 -0.148616 13 1 0 -1.866432 1.516654 -0.108636 14 6 0 -2.978403 -0.222684 0.086350 15 1 0 -3.901399 0.277427 0.311660 16 1 0 -3.021707 -1.296939 0.070117 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0172222 1.3604566 1.3437944 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 213.0861433077 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_321G_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995031 -0.099516 0.002596 0.001457 Ang= -11.43 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=4722266. 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) = -231.692326564 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 0.000438186 0.001173203 0.000416915 2 1 -0.000506401 -0.001078024 0.000049010 3 1 0.000199077 -0.001120540 -0.000577902 4 6 -0.001226016 0.002373865 -0.000895815 5 1 0.000799899 0.000213023 0.000038595 6 6 0.001730715 -0.002021590 0.001922504 7 1 -0.000461646 -0.000104054 0.000011246 8 1 -0.000131283 0.000424915 -0.000868466 9 6 -0.001955854 0.001580414 -0.002677691 10 1 0.000727257 -0.000396270 0.000234430 11 1 0.000262784 -0.000612586 0.000846549 12 6 0.000089964 -0.000730580 0.002037100 13 1 -0.001102283 -0.000210053 -0.000281651 14 6 0.000137971 -0.001315514 -0.000593392 15 1 0.000694637 0.000457331 0.000418194 16 1 0.000302993 0.001366458 -0.000079627 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677691 RMS 0.001038157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531044 RMS 0.000615432 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.40D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.4270D+00 2.6591D+00 Trust test= 8.42D-01 RLast= 8.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00244 0.01269 0.01440 Eigenvalues --- 0.02681 0.02689 0.02697 0.02870 0.04014 Eigenvalues --- 0.04121 0.05366 0.05442 0.08973 0.09193 Eigenvalues --- 0.12657 0.12853 0.15962 0.15997 0.16000 Eigenvalues --- 0.16003 0.16007 0.16571 0.20937 0.21986 Eigenvalues --- 0.22079 0.22894 0.27601 0.28526 0.29583 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37284 0.37467 Eigenvalues --- 0.53986 0.61670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.61108371D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13455 -0.13455 Iteration 1 RMS(Cart)= 0.09174430 RMS(Int)= 0.00342117 Iteration 2 RMS(Cart)= 0.00502940 RMS(Int)= 0.00011713 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00011680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03233 -0.00048 0.00004 -0.00123 -0.00119 2.03114 R2 2.02892 -0.00011 0.00008 -0.00029 -0.00021 2.02871 R3 2.48749 -0.00081 0.00020 -0.00144 -0.00124 2.48625 R4 2.03595 -0.00033 0.00028 -0.00070 -0.00041 2.03553 R5 2.84623 0.00153 -0.00151 0.00496 0.00344 2.84967 R6 2.05189 -0.00003 -0.00001 0.00013 0.00012 2.05201 R7 2.05201 -0.00067 0.00006 -0.00171 -0.00164 2.05037 R8 2.92975 0.00084 0.00028 0.00279 0.00307 2.93282 R9 2.05412 -0.00053 0.00015 -0.00130 -0.00115 2.05297 R10 2.05228 -0.00068 0.00016 -0.00171 -0.00155 2.05074 R11 2.84580 0.00133 -0.00212 0.00400 0.00189 2.84768 R12 2.03759 -0.00072 0.00024 -0.00180 -0.00155 2.03603 R13 2.48764 -0.00110 0.00038 -0.00216 -0.00178 2.48587 R14 2.02897 -0.00013 0.00010 -0.00036 -0.00027 2.02870 R15 2.03193 -0.00040 0.00004 -0.00095 -0.00092 2.03101 A1 2.01944 0.00141 -0.00128 0.00831 0.00689 2.02633 A2 2.13177 -0.00080 0.00081 -0.00456 -0.00389 2.12788 A3 2.13195 -0.00060 0.00048 -0.00354 -0.00320 2.12875 A4 2.09038 -0.00031 -0.00011 -0.00118 -0.00183 2.08855 A5 2.18097 -0.00043 0.00151 -0.00038 0.00060 2.18157 A6 2.01081 0.00077 -0.00151 0.00424 0.00220 2.01301 A7 1.91802 0.00030 -0.00043 0.00499 0.00456 1.92258 A8 1.92654 -0.00074 0.00113 -0.00686 -0.00573 1.92081 A9 1.93805 0.00053 -0.00018 0.00166 0.00148 1.93952 A10 1.87576 0.00030 -0.00059 0.00312 0.00254 1.87830 A11 1.89583 -0.00061 0.00006 -0.00343 -0.00337 1.89245 A12 1.90832 0.00021 -0.00001 0.00060 0.00059 1.90891 A13 1.88955 -0.00004 -0.00011 0.00011 0.00000 1.88955 A14 1.91099 0.00023 0.00048 -0.00112 -0.00066 1.91032 A15 1.95347 -0.00069 -0.00074 -0.00587 -0.00663 1.94684 A16 1.86977 0.00031 -0.00088 0.00759 0.00672 1.87649 A17 1.91365 0.00040 -0.00016 0.00396 0.00380 1.91745 A18 1.92421 -0.00016 0.00137 -0.00399 -0.00264 1.92157 A19 2.00791 0.00128 -0.00118 0.00643 0.00524 2.01315 A20 2.18701 -0.00127 0.00116 -0.00548 -0.00433 2.18268 A21 2.08825 -0.00001 0.00003 -0.00096 -0.00095 2.08730 A22 2.12983 -0.00042 0.00055 -0.00244 -0.00192 2.12791 A23 2.13372 -0.00100 0.00076 -0.00589 -0.00516 2.12856 A24 2.01962 0.00142 -0.00132 0.00840 0.00705 2.02667 D1 3.13067 0.00048 -0.00350 0.03830 0.03475 -3.11777 D2 0.04006 -0.00028 0.00052 -0.02859 -0.02803 0.01203 D3 -0.00295 -0.00030 -0.00070 0.00419 0.00344 0.00050 D4 -3.09355 -0.00106 0.00332 -0.06270 -0.05934 3.13030 D5 -2.25103 0.00032 0.02617 0.07038 0.09658 -2.15444 D6 -0.18515 0.00043 0.02587 0.07311 0.09900 -0.08615 D7 1.93420 0.00054 0.02649 0.07033 0.09685 2.03105 D8 0.93948 -0.00038 0.03001 0.00634 0.03633 0.97581 D9 3.00536 -0.00028 0.02971 0.00907 0.03874 3.04410 D10 -1.15848 -0.00016 0.03033 0.00629 0.03660 -1.12188 D11 -1.05228 0.00016 -0.00164 0.02573 0.02409 -1.02819 D12 0.98061 0.00063 -0.00249 0.03424 0.03174 1.01235 D13 3.11975 0.00012 -0.00091 0.02440 0.02349 -3.13994 D14 3.11982 -0.00015 -0.00103 0.02075 0.01971 3.13954 D15 -1.13048 0.00032 -0.00188 0.02925 0.02737 -1.10310 D16 1.00867 -0.00019 -0.00030 0.01942 0.01912 1.02778 D17 1.07771 -0.00028 -0.00036 0.01861 0.01826 1.09597 D18 3.11060 0.00019 -0.00120 0.02712 0.02592 3.13651 D19 -1.03345 -0.00032 0.00038 0.01728 0.01766 -1.01578 D20 1.01692 0.00020 0.03735 0.09472 0.13206 1.14899 D21 -2.11864 0.00024 0.04047 0.09698 0.13743 -1.98121 D22 -1.08021 0.00042 0.03807 0.09572 0.13380 -0.94641 D23 2.06741 0.00047 0.04119 0.09797 0.13917 2.20658 D24 -3.13466 -0.00010 0.03842 0.08643 0.12486 -3.00981 D25 0.01296 -0.00006 0.04154 0.08868 0.13023 0.14319 D26 -3.13926 -0.00017 -0.00341 -0.00659 -0.01000 3.13393 D27 0.00785 -0.00056 -0.00253 -0.02326 -0.02579 -0.01794 D28 0.00862 -0.00013 -0.00017 -0.00427 -0.00444 0.00418 D29 -3.12746 -0.00052 0.00071 -0.02094 -0.02023 3.13550 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.292307 0.001800 NO RMS Displacement 0.091819 0.001200 NO Predicted change in Energy=-2.379082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.568095 1.868233 0.059892 2 1 0 -3.187250 2.177729 1.016153 3 1 0 -3.251291 2.449477 -0.785266 4 6 0 -4.355847 0.822473 -0.069774 5 1 0 -4.698847 0.531495 -1.048525 6 6 0 -4.830591 -0.048759 1.065822 7 1 0 -4.554496 -1.083178 0.884496 8 1 0 -4.359177 0.259235 1.993268 9 6 0 -6.372799 0.027248 1.222211 10 1 0 -6.645789 1.062668 1.405552 11 1 0 -6.845604 -0.275641 0.293568 12 6 0 -6.857368 -0.838534 2.356429 13 1 0 -6.539886 -0.531533 3.339176 14 6 0 -7.605381 -1.912150 2.221249 15 1 0 -7.916763 -2.497041 3.065902 16 1 0 -7.947952 -2.249454 1.260005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073547 1.822926 0.000000 4 C 1.315667 2.093221 2.092633 0.000000 5 H 2.072211 3.042681 2.417309 1.077159 0.000000 6 C 2.506123 2.767722 3.487392 1.507981 2.196478 7 H 3.219284 3.538391 4.118993 2.140467 2.522811 8 H 2.636783 2.451282 3.707401 2.138549 3.072785 9 C 3.550574 3.848994 4.431814 2.523828 2.865767 10 H 3.454263 3.654652 4.271480 2.734614 3.177297 11 H 3.923374 4.463710 4.637806 2.745317 2.657300 12 C 4.839420 4.935985 5.803883 3.860442 4.257922 13 H 5.034295 4.896601 6.059068 4.268994 4.875590 14 C 5.938218 6.139971 6.857188 4.825601 5.011063 15 H 6.855846 6.958681 7.814485 5.790662 6.037841 16 H 6.130152 6.505667 6.951383 4.910018 4.860007 6 7 8 9 10 6 C 0.000000 7 H 1.085878 0.000000 8 H 1.085010 1.752027 0.000000 9 C 1.551980 2.157157 2.168645 0.000000 10 H 2.155372 3.041325 2.493894 1.086384 0.000000 11 H 2.169823 2.500098 3.058986 1.085203 1.751430 12 C 2.529276 2.744023 2.752806 1.506929 2.136235 13 H 2.884944 3.204925 2.681842 2.195836 2.508305 14 C 3.536481 3.432492 3.912126 2.505713 3.230436 15 H 4.418016 4.249986 4.626448 3.486410 4.128397 16 H 3.820826 3.607874 4.439652 2.768738 3.561877 11 12 13 14 15 11 H 0.000000 12 C 2.138313 0.000000 13 H 3.071592 1.077422 0.000000 14 C 2.640336 1.315465 2.071508 0.000000 15 H 3.710504 2.091965 2.415304 1.073544 0.000000 16 H 2.458680 2.093374 3.042509 1.074765 1.823057 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 2.961191 0.217252 -0.134149 2 1 0 2.991248 1.291530 -0.117178 3 1 0 3.881948 -0.277178 -0.379606 4 6 0 1.866201 -0.452638 0.154335 5 1 0 1.882734 -1.529648 0.147504 6 6 0 0.542768 0.170133 0.521337 7 1 0 0.211523 -0.197409 1.487939 8 1 0 0.646949 1.247424 0.597736 9 6 0 -0.545921 -0.168399 -0.531656 10 1 0 -0.212819 0.202253 -1.497000 11 1 0 -0.647584 -1.245774 -0.612859 12 6 0 -1.872383 0.451483 -0.175171 13 1 0 -1.898971 1.528355 -0.197023 14 6 0 -2.953707 -0.218376 0.160204 15 1 0 -3.872616 0.276325 0.411943 16 1 0 -2.971310 -1.292606 0.189146 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9692546 1.3631889 1.3460839 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 213.1254970761 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_321G_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.025810 0.000239 -0.000394 Ang= -2.96 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=4722238. 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) = -231.692464781 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0017 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 0.001465356 0.000199520 0.000241145 2 1 -0.000706241 0.000123419 0.000148421 3 1 -0.000852706 0.000206617 -0.000044359 4 6 0.002149210 -0.002158309 -0.001158875 5 1 -0.000709291 0.000767971 0.000121550 6 6 -0.000722694 0.000652577 0.001022529 7 1 -0.000049033 0.000349500 -0.000475689 8 1 0.000011041 0.000077374 -0.000160398 9 6 -0.000865932 0.000844750 -0.000879823 10 1 0.000150817 -0.000481127 -0.000014009 11 1 0.000286689 -0.000313285 0.000216880 12 6 0.000157600 0.000642670 0.001605259 13 1 0.000122591 -0.000364303 -0.000210562 14 6 -0.001131234 -0.000778377 -0.000317254 15 1 0.000412371 0.000038697 0.000056434 16 1 0.000281456 0.000192305 -0.000151248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158309 RMS 0.000734331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290393 RMS 0.000404788 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.38D-04 DEPred=-2.38D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1655D+00 Trust test= 5.81D-01 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00181 0.00238 0.00245 0.01259 0.01719 Eigenvalues --- 0.02627 0.02682 0.02706 0.03595 0.04027 Eigenvalues --- 0.04265 0.05318 0.05389 0.08970 0.09163 Eigenvalues --- 0.12641 0.12827 0.15145 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16076 0.20692 0.21690 Eigenvalues --- 0.22025 0.23062 0.27265 0.28554 0.29367 Eigenvalues --- 0.36968 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37276 0.37421 Eigenvalues --- 0.54021 0.61784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.53451749D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69597 0.33063 -0.02660 Iteration 1 RMS(Cart)= 0.01381837 RMS(Int)= 0.00012395 Iteration 2 RMS(Cart)= 0.00016953 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00008 0.00037 -0.00060 -0.00023 2.03091 R2 2.02871 -0.00010 0.00008 -0.00039 -0.00031 2.02840 R3 2.48625 0.00040 0.00042 0.00079 0.00121 2.48746 R4 2.03553 -0.00009 0.00018 -0.00052 -0.00034 2.03520 R5 2.84967 0.00045 -0.00135 0.00386 0.00252 2.85219 R6 2.05201 -0.00027 -0.00004 -0.00054 -0.00058 2.05144 R7 2.05037 -0.00011 0.00051 -0.00100 -0.00049 2.04988 R8 2.93282 0.00060 -0.00088 0.00177 0.00089 2.93371 R9 2.05297 -0.00050 0.00038 -0.00166 -0.00128 2.05169 R10 2.05074 -0.00022 0.00050 -0.00126 -0.00076 2.04998 R11 2.84768 0.00094 -0.00099 0.00489 0.00390 2.85158 R12 2.03603 -0.00026 0.00052 -0.00123 -0.00071 2.03532 R13 2.48587 0.00074 0.00062 0.00067 0.00129 2.48716 R14 2.02870 -0.00010 0.00010 -0.00045 -0.00035 2.02835 R15 2.03101 -0.00001 0.00029 -0.00032 -0.00004 2.03097 A1 2.02633 0.00046 -0.00235 0.00568 0.00330 2.02963 A2 2.12788 -0.00018 0.00134 -0.00270 -0.00140 2.12648 A3 2.12875 -0.00025 0.00107 -0.00272 -0.00168 2.12707 A4 2.08855 0.00007 0.00053 -0.00057 0.00000 2.08855 A5 2.18157 -0.00051 0.00012 -0.00276 -0.00261 2.17896 A6 2.01301 0.00044 -0.00097 0.00344 0.00251 2.01552 A7 1.92258 -0.00070 -0.00147 -0.00142 -0.00290 1.91968 A8 1.92081 -0.00039 0.00196 -0.00326 -0.00130 1.91951 A9 1.93952 0.00129 -0.00048 0.00424 0.00376 1.94328 A10 1.87830 0.00031 -0.00089 0.00233 0.00144 1.87974 A11 1.89245 -0.00026 0.00104 -0.00237 -0.00133 1.89113 A12 1.90891 -0.00028 -0.00018 0.00045 0.00027 1.90918 A13 1.88955 0.00009 -0.00002 0.00093 0.00091 1.89046 A14 1.91032 -0.00001 0.00030 -0.00200 -0.00170 1.90862 A15 1.94684 -0.00031 0.00187 -0.00437 -0.00250 1.94434 A16 1.87649 0.00011 -0.00222 0.00543 0.00321 1.87970 A17 1.91745 0.00012 -0.00119 0.00294 0.00176 1.91921 A18 1.92157 0.00001 0.00107 -0.00252 -0.00145 1.92012 A19 2.01315 0.00053 -0.00183 0.00499 0.00315 2.01630 A20 2.18268 -0.00078 0.00155 -0.00565 -0.00411 2.17857 A21 2.08730 0.00025 0.00029 0.00056 0.00085 2.08815 A22 2.12791 -0.00012 0.00069 -0.00186 -0.00116 2.12675 A23 2.12856 -0.00029 0.00172 -0.00369 -0.00197 2.12660 A24 2.02667 0.00041 -0.00240 0.00556 0.00316 2.02984 D1 -3.11777 -0.00098 -0.01126 -0.01722 -0.02845 3.13697 D2 0.01203 -0.00014 0.00862 -0.00539 0.00321 0.01524 D3 0.00050 0.00027 -0.00119 -0.00328 -0.00444 -0.00395 D4 3.13030 0.00110 0.01870 0.00854 0.02722 -3.12567 D5 -2.15444 -0.00030 -0.02419 0.00180 -0.02241 -2.17685 D6 -0.08615 -0.00059 -0.02498 0.00178 -0.02321 -0.10936 D7 2.03105 -0.00036 -0.02421 0.00296 -0.02126 2.00978 D8 0.97581 0.00050 -0.00511 0.01315 0.00805 0.98386 D9 3.04410 0.00021 -0.00591 0.01313 0.00725 3.05135 D10 -1.12188 0.00045 -0.00513 0.01431 0.00920 -1.11269 D11 -1.02819 -0.00018 -0.00765 0.01028 0.00263 -1.02556 D12 1.01235 0.00000 -0.01014 0.01620 0.00605 1.01841 D13 -3.13994 -0.00019 -0.00732 0.00873 0.00141 -3.13854 D14 3.13954 0.00005 -0.00620 0.01096 0.00476 -3.13889 D15 -1.10310 0.00023 -0.00869 0.01687 0.00817 -1.09493 D16 1.02778 0.00003 -0.00587 0.00940 0.00353 1.03131 D17 1.09597 -0.00001 -0.00562 0.00926 0.00364 1.09960 D18 3.13651 0.00016 -0.00812 0.01517 0.00705 -3.13962 D19 -1.01578 -0.00003 -0.00530 0.00770 0.00241 -1.01337 D20 1.14899 -0.00011 -0.03277 0.00854 -0.02422 1.12476 D21 -1.98121 0.00010 -0.03378 0.01806 -0.01573 -1.99693 D22 -0.94641 -0.00010 -0.03315 0.00823 -0.02492 -0.97133 D23 2.20658 0.00011 -0.03417 0.01775 -0.01642 2.19016 D24 -3.00981 -0.00032 -0.03037 0.00132 -0.02905 -3.03885 D25 0.14319 -0.00011 -0.03138 0.01083 -0.02055 0.12264 D26 3.13393 -0.00038 0.00237 -0.01251 -0.01015 3.12378 D27 -0.01794 0.00001 0.00734 -0.01089 -0.00355 -0.02149 D28 0.00418 -0.00016 0.00132 -0.00265 -0.00133 0.00285 D29 3.13550 0.00023 0.00629 -0.00103 0.00526 3.14076 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.042299 0.001800 NO RMS Displacement 0.013841 0.001200 NO Predicted change in Energy=-7.305553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.570444 1.869738 0.062757 2 1 0 -3.209634 2.188977 1.023437 3 1 0 -3.266368 2.461149 -0.779812 4 6 0 -4.342941 0.812580 -0.072623 5 1 0 -4.688050 0.526472 -1.051873 6 6 0 -4.826203 -0.053721 1.064921 7 1 0 -4.552309 -1.088729 0.885453 8 1 0 -4.356057 0.255839 1.992185 9 6 0 -6.369094 0.024097 1.218345 10 1 0 -6.642579 1.059826 1.395058 11 1 0 -6.838752 -0.287479 0.291450 12 6 0 -6.853323 -0.838261 2.358044 13 1 0 -6.518589 -0.542931 3.338228 14 6 0 -7.614750 -1.903357 2.223722 15 1 0 -7.918712 -2.492501 3.067885 16 1 0 -7.969333 -2.229431 1.262980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074711 0.000000 3 H 1.073383 1.824556 0.000000 4 C 1.316306 2.092893 2.092105 0.000000 5 H 2.072633 3.042458 2.416231 1.076981 0.000000 6 C 2.506184 2.764907 3.487219 1.509313 2.199210 7 H 3.223882 3.544739 4.126547 2.139327 2.525971 8 H 2.635252 2.447403 3.706047 2.138590 3.074045 9 C 3.546014 3.834955 4.422529 2.528557 2.869177 10 H 3.445141 3.632932 4.253536 2.739262 3.176810 11 H 3.922720 4.454115 4.632979 2.751682 2.663185 12 C 4.835173 4.921566 5.796421 3.864639 4.263618 13 H 5.024067 4.875527 6.046461 4.266704 4.875190 14 C 5.938218 6.131307 6.854091 4.832624 5.019877 15 H 6.853274 6.947764 7.809464 5.794178 6.043491 16 H 6.131390 6.498803 6.949275 4.918169 4.870355 6 7 8 9 10 6 C 0.000000 7 H 1.085573 0.000000 8 H 1.084751 1.752494 0.000000 9 C 1.552452 2.156364 2.169066 0.000000 10 H 2.155968 3.040594 2.496225 1.085705 0.000000 11 H 2.168699 2.494526 3.058017 1.084801 1.752617 12 C 2.529207 2.743342 2.750862 1.508991 2.138805 13 H 2.876008 3.190652 2.669534 2.199494 2.521927 14 C 3.541182 3.439931 3.915970 2.505499 3.226803 15 H 4.418498 4.250441 4.626339 3.486457 4.128668 16 H 3.827820 3.622123 4.445680 2.764263 3.549216 11 12 13 14 15 11 H 0.000000 12 C 2.138780 0.000000 13 H 3.074185 1.077045 0.000000 14 C 2.635699 1.316148 2.072306 0.000000 15 H 3.706349 2.091755 2.415420 1.073357 0.000000 16 H 2.448113 2.092845 3.042301 1.074746 1.824678 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 2.958421 0.219441 -0.142842 2 1 0 2.978199 1.293952 -0.149101 3 1 0 3.874903 -0.274445 -0.404163 4 6 0 1.870339 -0.453241 0.167382 5 1 0 1.888622 -1.530029 0.158307 6 6 0 0.543414 0.170649 0.525229 7 1 0 0.210844 -0.193583 1.492287 8 1 0 0.647623 1.248021 0.596610 9 6 0 -0.544754 -0.173247 -0.527259 10 1 0 -0.210295 0.188836 -1.494620 11 1 0 -0.649954 -1.250695 -0.596781 12 6 0 -1.870995 0.453383 -0.173038 13 1 0 -1.891516 1.530223 -0.177694 14 6 0 -2.956475 -0.216967 0.150395 15 1 0 -3.872253 0.279035 0.410064 16 1 0 -2.975879 -1.291425 0.165892 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9215741 1.3630855 1.3458091 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 213.0711144441 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_321G_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001754 -0.000005 -0.000046 Ang= 0.20 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=4722238. 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) = -231.692532775 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 -0.000365491 0.000035059 0.000124560 2 1 0.000134989 -0.000166995 -0.000044942 3 1 0.000009659 -0.000051042 -0.000024953 4 6 -0.000011476 0.000037455 0.000110746 5 1 0.000155163 -0.000098855 -0.000004661 6 6 0.000212914 0.000122449 0.000057518 7 1 0.000007530 0.000011879 -0.000055338 8 1 0.000090447 0.000023614 -0.000031034 9 6 -0.000292263 0.000288013 -0.000059974 10 1 -0.000021528 -0.000089098 -0.000005965 11 1 -0.000103264 -0.000059266 0.000089967 12 6 0.000227609 -0.000128877 -0.000025202 13 1 0.000015634 0.000038421 -0.000107465 14 6 -0.000088824 0.000005194 -0.000081837 15 1 -0.000056745 0.000016913 0.000016369 16 1 0.000085647 0.000015135 0.000042209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365491 RMS 0.000115359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286125 RMS 0.000088217 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.80D-05 DEPred=-7.31D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 2.4000D+00 2.4705D-01 Trust test= 9.31D-01 RLast= 8.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00240 0.00244 0.01268 0.01724 Eigenvalues --- 0.02676 0.02692 0.02773 0.03863 0.03989 Eigenvalues --- 0.04311 0.05231 0.05382 0.08979 0.09145 Eigenvalues --- 0.12643 0.12757 0.14731 0.15987 0.16000 Eigenvalues --- 0.16003 0.16029 0.16078 0.20350 0.21361 Eigenvalues --- 0.22045 0.23275 0.27893 0.28565 0.29123 Eigenvalues --- 0.36824 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37245 0.37274 0.37419 Eigenvalues --- 0.53997 0.61834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.43847755D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91332 0.06392 0.00101 0.02174 Iteration 1 RMS(Cart)= 0.00517429 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 -0.00004 0.00004 -0.00016 -0.00012 2.03079 R2 2.02840 -0.00001 0.00002 -0.00005 -0.00004 2.02837 R3 2.48746 -0.00027 -0.00011 -0.00023 -0.00034 2.48712 R4 2.03520 -0.00002 -0.00001 -0.00008 -0.00009 2.03511 R5 2.85219 -0.00029 -0.00005 -0.00069 -0.00074 2.85145 R6 2.05144 0.00000 0.00005 -0.00012 -0.00007 2.05136 R7 2.04988 0.00002 0.00007 -0.00005 0.00002 2.04990 R8 2.93371 0.00022 -0.00019 0.00091 0.00072 2.93443 R9 2.05169 -0.00008 0.00011 -0.00039 -0.00028 2.05140 R10 2.04998 -0.00002 0.00008 -0.00016 -0.00009 2.04989 R11 2.85158 -0.00015 -0.00004 -0.00012 -0.00016 2.85142 R12 2.03532 -0.00008 0.00006 -0.00030 -0.00024 2.03508 R13 2.48716 0.00001 -0.00013 0.00029 0.00016 2.48732 R14 2.02835 0.00002 0.00002 0.00001 0.00003 2.02838 R15 2.03097 -0.00007 0.00002 -0.00020 -0.00018 2.03080 A1 2.02963 0.00006 -0.00024 0.00073 0.00050 2.03013 A2 2.12648 -0.00003 0.00008 -0.00034 -0.00026 2.12622 A3 2.12707 -0.00003 0.00014 -0.00039 -0.00025 2.12682 A4 2.08855 0.00006 0.00006 0.00022 0.00029 2.08884 A5 2.17896 -0.00013 -0.00003 -0.00082 -0.00084 2.17812 A6 2.01552 0.00007 -0.00002 0.00057 0.00055 2.01607 A7 1.91968 -0.00005 0.00022 -0.00117 -0.00095 1.91873 A8 1.91951 -0.00005 0.00006 -0.00042 -0.00036 1.91915 A9 1.94328 0.00003 -0.00033 0.00062 0.00029 1.94357 A10 1.87974 0.00001 -0.00009 0.00029 0.00020 1.87994 A11 1.89113 0.00001 0.00018 -0.00013 0.00006 1.89118 A12 1.90918 0.00006 -0.00003 0.00081 0.00077 1.90995 A13 1.89046 0.00008 -0.00006 0.00084 0.00078 1.89124 A14 1.90862 0.00017 0.00008 0.00085 0.00093 1.90955 A15 1.94434 -0.00023 0.00049 -0.00152 -0.00104 1.94330 A16 1.87970 -0.00004 -0.00029 0.00060 0.00031 1.88001 A17 1.91921 0.00007 -0.00021 0.00049 0.00027 1.91949 A18 1.92012 -0.00005 -0.00004 -0.00115 -0.00118 1.91894 A19 2.01630 -0.00006 -0.00020 0.00005 -0.00014 2.01616 A20 2.17857 -0.00005 0.00027 -0.00072 -0.00045 2.17812 A21 2.08815 0.00011 -0.00006 0.00069 0.00064 2.08878 A22 2.12675 0.00003 0.00006 0.00007 0.00012 2.12687 A23 2.12660 -0.00005 0.00016 -0.00055 -0.00039 2.12621 A24 2.02984 0.00002 -0.00022 0.00049 0.00027 2.03010 D1 3.13697 0.00021 0.00224 0.00345 0.00569 -3.14052 D2 0.01524 0.00016 0.00028 0.00492 0.00520 0.02044 D3 -0.00395 -0.00001 0.00042 -0.00001 0.00041 -0.00354 D4 -3.12567 -0.00006 -0.00155 0.00145 -0.00009 -3.12576 D5 -2.17685 0.00002 -0.00448 -0.00321 -0.00769 -2.18455 D6 -0.10936 -0.00003 -0.00442 -0.00383 -0.00825 -0.11761 D7 2.00978 0.00003 -0.00464 -0.00268 -0.00732 2.00246 D8 0.98386 -0.00003 -0.00637 -0.00180 -0.00817 0.97569 D9 3.05135 -0.00008 -0.00631 -0.00241 -0.00873 3.04262 D10 -1.11269 -0.00002 -0.00653 -0.00127 -0.00780 -1.12049 D11 -1.02556 -0.00005 -0.00051 -0.00358 -0.00409 -1.02965 D12 1.01841 0.00005 -0.00085 -0.00192 -0.00276 1.01565 D13 -3.13854 -0.00005 -0.00051 -0.00379 -0.00430 3.14035 D14 -3.13889 -0.00001 -0.00069 -0.00243 -0.00313 3.14117 D15 -1.09493 0.00009 -0.00103 -0.00077 -0.00180 -1.09673 D16 1.03131 -0.00001 -0.00069 -0.00264 -0.00334 1.02798 D17 1.09960 -0.00006 -0.00067 -0.00315 -0.00383 1.09578 D18 -3.13962 0.00004 -0.00101 -0.00149 -0.00250 3.14107 D19 -1.01337 -0.00006 -0.00067 -0.00336 -0.00404 -1.01741 D20 1.12476 0.00001 -0.00694 0.00358 -0.00336 1.12140 D21 -1.99693 -0.00004 -0.00830 0.00208 -0.00623 -2.00316 D22 -0.97133 0.00001 -0.00704 0.00318 -0.00385 -0.97518 D23 2.19016 -0.00004 -0.00840 0.00168 -0.00672 2.18344 D24 -3.03885 0.00004 -0.00653 0.00285 -0.00368 -3.04254 D25 0.12264 -0.00001 -0.00790 0.00135 -0.00655 0.11609 D26 3.12378 0.00007 0.00166 0.00136 0.00302 3.12680 D27 -0.02149 0.00007 0.00130 0.00244 0.00374 -0.01775 D28 0.00285 0.00003 0.00024 -0.00019 0.00005 0.00290 D29 3.14076 0.00003 -0.00011 0.00089 0.00078 3.14154 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.016092 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy=-2.960112D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575107 1.871667 0.061913 2 1 0 -3.216685 2.193483 1.022558 3 1 0 -3.270374 2.461278 -0.781655 4 6 0 -4.341286 0.810076 -0.072953 5 1 0 -4.680159 0.517956 -1.052555 6 6 0 -4.824435 -0.053509 1.066184 7 1 0 -4.550620 -1.088689 0.887811 8 1 0 -4.353226 0.257617 1.992395 9 6 0 -6.367652 0.024616 1.220007 10 1 0 -6.641498 1.059732 1.398820 11 1 0 -6.838464 -0.286068 0.293451 12 6 0 -6.850590 -0.840419 2.358111 13 1 0 -6.512356 -0.549076 3.338145 14 6 0 -7.617413 -1.901523 2.222067 15 1 0 -7.922767 -2.491736 3.065001 16 1 0 -7.974506 -2.223136 1.260857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074649 0.000000 3 H 1.073365 1.824769 0.000000 4 C 1.316128 2.092531 2.091789 0.000000 5 H 2.072610 3.042242 2.416068 1.076935 0.000000 6 C 2.505131 2.763284 3.486226 1.508922 2.199191 7 H 3.224506 3.545446 4.126550 2.138270 2.522520 8 H 2.633892 2.445380 3.704598 2.137993 3.073496 9 C 3.542752 3.830348 4.420081 2.528805 2.873248 10 H 3.442283 3.627162 4.252444 2.742155 3.185845 11 H 3.919047 4.449388 4.629799 2.751669 2.667671 12 C 4.832880 4.918692 5.794591 3.864041 4.264809 13 H 5.022064 4.872886 6.045282 4.265727 4.875833 14 C 5.936621 6.129789 6.852237 4.832484 5.020408 15 H 6.852734 6.947665 7.808577 5.794456 6.043758 16 H 6.128588 6.496165 6.945823 4.917287 4.870132 6 7 8 9 10 6 C 0.000000 7 H 1.085536 0.000000 8 H 1.084760 1.752600 0.000000 9 C 1.552831 2.156711 2.169974 0.000000 10 H 2.156773 3.041153 2.496379 1.085556 0.000000 11 H 2.169680 2.496336 3.059152 1.084755 1.752659 12 C 2.528558 2.741036 2.752501 1.508905 2.138816 13 H 2.873408 3.184922 2.669015 2.199220 2.523078 14 C 3.542873 3.441825 3.920403 2.505203 3.224776 15 H 4.420394 4.252066 4.631528 3.486317 4.126831 16 H 3.829898 3.626172 4.450050 2.763338 3.545866 11 12 13 14 15 11 H 0.000000 12 C 2.137819 0.000000 13 H 3.073383 1.076917 0.000000 14 C 2.633632 1.316233 2.072654 0.000000 15 H 3.704345 2.091914 2.416153 1.073372 0.000000 16 H 2.445137 2.092620 3.042282 1.074651 1.824762 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 2.956677 0.218001 -0.146854 2 1 0 2.976270 1.292439 -0.155116 3 1 0 3.873039 -0.276680 -0.407013 4 6 0 1.870180 -0.453891 0.169817 5 1 0 1.889488 -1.530650 0.167848 6 6 0 0.544170 0.171689 0.526458 7 1 0 0.210922 -0.192998 1.493069 8 1 0 0.650430 1.248803 0.598837 9 6 0 -0.544134 -0.170434 -0.527026 10 1 0 -0.211134 0.194622 -1.493606 11 1 0 -0.649714 -1.247605 -0.599490 12 6 0 -1.870392 0.453872 -0.169149 13 1 0 -1.890778 1.530594 -0.166995 14 6 0 -2.956544 -0.219154 0.146728 15 1 0 -3.873409 0.274582 0.406941 16 1 0 -2.974856 -1.293611 0.155687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9119722 1.3636750 1.3463884 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 213.0903824353 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_321G_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 -0.000022 -0.000004 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534991 A.U. after 9 cycles NFock= 9 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 0.000097484 -0.000050398 -0.000054715 2 1 -0.000046589 0.000042042 0.000001754 3 1 0.000011676 0.000025044 0.000006625 4 6 -0.000102957 0.000085247 0.000069063 5 1 -0.000001474 -0.000004454 0.000005656 6 6 0.000118210 -0.000017284 -0.000129891 7 1 -0.000050864 -0.000052379 0.000047595 8 1 -0.000046371 -0.000002223 0.000018249 9 6 0.000036593 -0.000081896 0.000034380 10 1 0.000023389 0.000002449 0.000005080 11 1 0.000020244 0.000022948 -0.000022378 12 6 -0.000170380 -0.000026654 -0.000022113 13 1 0.000013988 0.000001761 0.000003868 14 6 0.000121616 0.000059791 0.000036890 15 1 0.000002255 -0.000018169 -0.000008118 16 1 -0.000026820 0.000014174 0.000008055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170380 RMS 0.000055246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105328 RMS 0.000029418 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.22D-06 DEPred=-2.96D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.4000D+00 8.2058D-02 Trust test= 7.49D-01 RLast= 2.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00232 0.00245 0.01305 0.01738 Eigenvalues --- 0.02677 0.02690 0.02951 0.03951 0.04270 Eigenvalues --- 0.04339 0.05237 0.05383 0.08968 0.09761 Eigenvalues --- 0.12671 0.12762 0.14959 0.15908 0.15991 Eigenvalues --- 0.16000 0.16016 0.16083 0.20712 0.21356 Eigenvalues --- 0.22117 0.23280 0.28038 0.28481 0.29067 Eigenvalues --- 0.36744 0.37194 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37297 0.37407 Eigenvalues --- 0.54658 0.61573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.61007153D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74106 0.23933 0.01887 -0.00604 0.00677 Iteration 1 RMS(Cart)= 0.00097580 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00003 -0.00004 0.00000 2.03079 R2 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 R3 2.48712 0.00005 0.00005 -0.00003 0.00002 2.48715 R4 2.03511 0.00000 0.00002 -0.00002 0.00000 2.03511 R5 2.85145 0.00002 0.00022 -0.00025 -0.00004 2.85141 R6 2.05136 0.00003 0.00003 0.00004 0.00007 2.05143 R7 2.04990 -0.00001 0.00000 0.00000 0.00001 2.04991 R8 2.93443 -0.00002 -0.00022 0.00021 -0.00001 2.93441 R9 2.05140 0.00000 0.00009 -0.00009 0.00000 2.05140 R10 2.04989 0.00000 0.00003 -0.00001 0.00002 2.04991 R11 2.85142 0.00002 0.00007 -0.00011 -0.00004 2.85138 R12 2.03508 0.00001 0.00007 -0.00005 0.00002 2.03510 R13 2.48732 -0.00011 -0.00008 -0.00007 -0.00016 2.48716 R14 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 R15 2.03080 0.00000 0.00005 -0.00005 -0.00001 2.03079 A1 2.03013 -0.00002 -0.00013 -0.00002 -0.00015 2.02998 A2 2.12622 0.00000 0.00006 -0.00005 0.00000 2.12623 A3 2.12682 0.00003 0.00007 0.00007 0.00015 2.12697 A4 2.08884 -0.00002 -0.00007 0.00002 -0.00005 2.08879 A5 2.17812 0.00006 0.00019 0.00003 0.00023 2.17835 A6 2.01607 -0.00004 -0.00012 -0.00005 -0.00016 2.01591 A7 1.91873 0.00007 0.00032 0.00028 0.00060 1.91933 A8 1.91915 0.00002 0.00007 0.00003 0.00009 1.91925 A9 1.94357 -0.00003 -0.00014 0.00003 -0.00011 1.94346 A10 1.87994 0.00000 -0.00005 0.00007 0.00002 1.87996 A11 1.89118 -0.00004 0.00001 -0.00022 -0.00021 1.89097 A12 1.90995 -0.00003 -0.00021 -0.00019 -0.00040 1.90955 A13 1.89124 -0.00003 -0.00022 -0.00004 -0.00025 1.89099 A14 1.90955 -0.00003 -0.00023 0.00021 -0.00002 1.90953 A15 1.94330 0.00005 0.00036 -0.00022 0.00014 1.94344 A16 1.88001 0.00001 -0.00010 0.00005 -0.00005 1.87996 A17 1.91949 -0.00002 -0.00010 -0.00003 -0.00014 1.91935 A18 1.91894 0.00002 0.00027 0.00004 0.00031 1.91925 A19 2.01616 -0.00003 0.00003 -0.00022 -0.00018 2.01598 A20 2.17812 0.00004 0.00014 0.00004 0.00019 2.17830 A21 2.08878 -0.00001 -0.00018 0.00016 -0.00002 2.08876 A22 2.12687 0.00002 -0.00003 0.00014 0.00011 2.12697 A23 2.12621 0.00000 0.00010 -0.00009 0.00001 2.12622 A24 2.03010 -0.00001 -0.00007 -0.00005 -0.00012 2.02998 D1 -3.14052 -0.00005 -0.00077 -0.00004 -0.00081 -3.14133 D2 0.02044 -0.00006 -0.00141 -0.00027 -0.00168 0.01876 D3 -0.00354 0.00001 0.00001 0.00061 0.00063 -0.00291 D4 -3.12576 0.00000 -0.00063 0.00039 -0.00025 -3.12601 D5 -2.18455 -0.00002 0.00104 -0.00201 -0.00097 -2.18551 D6 -0.11761 0.00004 0.00122 -0.00173 -0.00052 -0.11813 D7 2.00246 0.00000 0.00091 -0.00194 -0.00103 2.00143 D8 0.97569 -0.00004 0.00042 -0.00223 -0.00181 0.97388 D9 3.04262 0.00002 0.00059 -0.00195 -0.00136 3.04127 D10 -1.12049 -0.00002 0.00029 -0.00216 -0.00187 -1.12236 D11 -1.02965 0.00003 0.00107 -0.00016 0.00091 -1.02873 D12 1.01565 0.00000 0.00070 0.00000 0.00070 1.01634 D13 3.14035 0.00004 0.00111 0.00005 0.00116 3.14151 D14 3.14117 -0.00002 0.00075 -0.00038 0.00037 3.14154 D15 -1.09673 -0.00004 0.00038 -0.00023 0.00015 -1.09657 D16 1.02798 -0.00001 0.00080 -0.00018 0.00062 1.02860 D17 1.09578 0.00002 0.00092 -0.00024 0.00069 1.09646 D18 3.14107 -0.00001 0.00055 -0.00008 0.00047 3.14154 D19 -1.01741 0.00003 0.00097 -0.00003 0.00094 -1.01648 D20 1.12140 -0.00002 -0.00063 0.00058 -0.00005 1.12135 D21 -2.00316 0.00001 -0.00022 0.00151 0.00129 -2.00186 D22 -0.97518 0.00000 -0.00053 0.00079 0.00027 -0.97492 D23 2.18344 0.00002 -0.00011 0.00173 0.00161 2.18506 D24 -3.04254 -0.00001 -0.00050 0.00073 0.00022 -3.04231 D25 0.11609 0.00001 -0.00009 0.00166 0.00157 0.11766 D26 3.12680 -0.00002 -0.00040 -0.00055 -0.00095 3.12585 D27 -0.01775 -0.00004 -0.00075 -0.00056 -0.00131 -0.01906 D28 0.00290 0.00000 0.00002 0.00042 0.00045 0.00335 D29 3.14154 -0.00001 -0.00032 0.00042 0.00009 -3.14156 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003293 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.127879D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575300 1.871783 0.062410 2 1 0 -3.218428 2.194249 1.023413 3 1 0 -3.270286 2.461756 -0.780823 4 6 0 -4.341149 0.810007 -0.072996 5 1 0 -4.679031 0.517706 -1.052886 6 6 0 -4.824455 -0.054305 1.065495 7 1 0 -4.551429 -1.089666 0.886753 8 1 0 -4.353308 0.256045 1.992001 9 6 0 -6.367597 0.024582 1.219623 10 1 0 -6.640635 1.059915 1.398420 11 1 0 -6.838728 -0.285718 0.293088 12 6 0 -6.850884 -0.839814 2.358036 13 1 0 -6.512242 -0.548223 3.337867 14 6 0 -7.617118 -1.901311 2.222532 15 1 0 -7.922012 -2.491486 3.065666 16 1 0 -7.974535 -2.223252 1.261558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073379 1.824695 0.000000 4 C 1.316141 2.092544 2.091899 0.000000 5 H 2.072591 3.042232 2.416177 1.076935 0.000000 6 C 2.505272 2.763529 3.486387 1.508901 2.199064 7 H 3.225298 3.546782 4.127315 2.138713 2.522325 8 H 2.634242 2.445967 3.704949 2.138045 3.073418 9 C 3.542346 3.829258 4.419834 2.528685 2.873799 10 H 3.440978 3.624754 4.251295 2.741377 3.186029 11 H 3.918926 4.448616 4.629868 2.751823 2.668600 12 C 4.832402 4.917468 5.794263 3.864013 4.265465 13 H 5.021023 4.871043 6.044324 4.265257 4.876020 14 C 5.936216 6.128619 6.852112 4.832460 5.021191 15 H 6.852122 6.946266 7.808242 5.794276 6.044388 16 H 6.128665 6.495505 6.946263 4.917640 4.871329 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156575 2.169678 0.000000 10 H 2.156579 3.040934 2.496079 1.085556 0.000000 11 H 2.169668 2.496098 3.058942 1.084767 1.752635 12 C 2.528655 2.741276 2.751867 1.508884 2.138700 13 H 2.873369 3.185264 2.668182 2.199087 2.522706 14 C 3.542475 3.441151 3.919156 2.505233 3.225142 15 H 4.419886 4.251305 4.630046 3.486356 4.127237 16 H 3.829592 3.625349 4.449016 2.763470 3.546436 11 12 13 14 15 11 H 0.000000 12 C 2.138032 0.000000 13 H 3.073464 1.076928 0.000000 14 C 2.634158 1.316150 2.072576 0.000000 15 H 3.704876 2.091907 2.416158 1.073379 0.000000 16 H 2.445819 2.092548 3.042217 1.074647 1.824696 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 2.956376 0.218806 -0.146697 2 1 0 2.975072 1.293261 -0.154737 3 1 0 3.873020 -0.274922 -0.407732 4 6 0 1.870261 -0.454070 0.169247 5 1 0 1.890321 -1.530814 0.166334 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.210272 0.196991 -1.492876 11 1 0 -0.649490 -1.246967 -0.601920 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -3.873055 0.274700 0.407667 16 1 0 -2.975201 -1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070920 1.3638037 1.3465686 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 213.0939565777 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "Hexadiene_321G_anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000791 0.000016 -0.000014 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535280 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016462 0.000020076 -0.000004611 2 1 0.000007292 -0.000002911 0.000003043 3 1 0.000003697 -0.000002642 0.000001688 4 6 0.000005977 -0.000026745 -0.000003171 5 1 -0.000004774 0.000008041 -0.000001263 6 6 0.000043702 -0.000001750 -0.000010515 7 1 -0.000007708 0.000005033 0.000005378 8 1 -0.000010876 -0.000003273 0.000006031 9 6 -0.000045848 0.000007204 0.000006484 10 1 0.000008810 0.000007035 -0.000004946 11 1 0.000008586 0.000005429 -0.000002153 12 6 0.000024003 -0.000030890 -0.000008591 13 1 -0.000011896 0.000013662 0.000006345 14 6 0.000003684 -0.000000725 0.000011788 15 1 -0.000000674 0.000000308 -0.000002154 16 1 -0.000007515 0.000002148 -0.000003352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045848 RMS 0.000013386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021267 RMS 0.000006025 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.89D-07 DEPred=-3.13D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 5.51D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00223 0.00245 0.01432 0.01897 Eigenvalues --- 0.02658 0.02678 0.02994 0.03955 0.04282 Eigenvalues --- 0.04456 0.05222 0.05385 0.08884 0.09063 Eigenvalues --- 0.12703 0.12743 0.14875 0.15871 0.15990 Eigenvalues --- 0.16001 0.16036 0.16081 0.20508 0.21320 Eigenvalues --- 0.22204 0.23358 0.28007 0.28482 0.29079 Eigenvalues --- 0.36758 0.37218 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37256 0.37331 0.37494 Eigenvalues --- 0.54478 0.61747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.34990111D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85247 0.10477 0.03935 0.00420 -0.00078 Iteration 1 RMS(Cart)= 0.00034821 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48715 0.00001 0.00001 0.00001 0.00001 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85141 0.00000 0.00003 -0.00004 -0.00001 2.85140 R6 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R7 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93441 0.00002 -0.00003 0.00010 0.00007 2.93449 R9 2.05140 0.00000 0.00002 -0.00001 0.00001 2.05141 R10 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R11 2.85138 0.00001 0.00000 0.00002 0.00002 2.85140 R12 2.03510 0.00001 0.00001 0.00000 0.00001 2.03511 R13 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R14 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R15 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 A1 2.02998 0.00000 0.00000 0.00000 -0.00001 2.02997 A2 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A3 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A4 2.08879 0.00000 -0.00001 -0.00002 -0.00003 2.08876 A5 2.17835 0.00000 0.00001 0.00000 0.00002 2.17837 A6 2.01591 0.00000 -0.00001 0.00002 0.00001 2.01592 A7 1.91933 0.00001 -0.00003 0.00014 0.00011 1.91944 A8 1.91925 0.00001 0.00000 0.00008 0.00009 1.91933 A9 1.94346 -0.00001 -0.00001 -0.00004 -0.00005 1.94341 A10 1.87996 0.00000 -0.00001 0.00003 0.00002 1.87998 A11 1.89097 0.00000 0.00003 -0.00009 -0.00006 1.89091 A12 1.90955 -0.00001 0.00003 -0.00013 -0.00010 1.90945 A13 1.89099 0.00000 0.00000 -0.00008 -0.00007 1.89092 A14 1.90953 0.00000 -0.00003 -0.00003 -0.00006 1.90947 A15 1.94344 -0.00001 0.00003 -0.00007 -0.00005 1.94340 A16 1.87996 0.00000 -0.00001 0.00002 0.00001 1.87997 A17 1.91935 0.00001 0.00001 0.00007 0.00008 1.91943 A18 1.91925 0.00001 0.00001 0.00009 0.00009 1.91934 A19 2.01598 -0.00001 0.00003 -0.00007 -0.00004 2.01594 A20 2.17830 0.00001 0.00000 0.00005 0.00005 2.17835 A21 2.08876 0.00000 -0.00003 0.00002 0.00000 2.08876 A22 2.12697 0.00000 -0.00002 0.00004 0.00002 2.12699 A23 2.12622 0.00000 0.00002 -0.00003 -0.00001 2.12622 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -3.14133 0.00000 0.00000 -0.00009 -0.00009 -3.14142 D2 0.01876 0.00001 -0.00001 0.00029 0.00028 0.01904 D3 -0.00291 -0.00001 -0.00009 -0.00021 -0.00030 -0.00321 D4 -3.12601 0.00000 -0.00010 0.00017 0.00007 -3.12594 D5 -2.18551 -0.00001 0.00062 -0.00081 -0.00018 -2.18570 D6 -0.11813 0.00000 0.00059 -0.00063 -0.00004 -0.11817 D7 2.00143 0.00000 0.00061 -0.00076 -0.00015 2.00128 D8 0.97388 0.00000 0.00062 -0.00045 0.00017 0.97405 D9 3.04127 0.00001 0.00058 -0.00027 0.00031 3.04158 D10 -1.12236 0.00000 0.00061 -0.00040 0.00021 -1.12215 D11 -1.02873 0.00000 0.00005 0.00012 0.00017 -1.02857 D12 1.01634 0.00000 0.00002 0.00008 0.00010 1.01644 D13 3.14151 0.00000 0.00003 0.00012 0.00015 -3.14152 D14 3.14154 0.00000 0.00008 0.00002 0.00010 -3.14155 D15 -1.09657 0.00000 0.00005 -0.00001 0.00004 -1.09654 D16 1.02860 0.00000 0.00005 0.00003 0.00008 1.02868 D17 1.09646 0.00001 0.00006 0.00011 0.00017 1.09663 D18 3.14154 0.00000 0.00003 0.00007 0.00011 -3.14154 D19 -1.01648 0.00000 0.00004 0.00011 0.00015 -1.01632 D20 1.12135 0.00001 0.00034 0.00066 0.00099 1.12234 D21 -2.00186 0.00000 0.00024 0.00029 0.00053 -2.00133 D22 -0.97492 0.00001 0.00032 0.00075 0.00107 -0.97385 D23 2.18506 0.00000 0.00021 0.00039 0.00060 2.18566 D24 -3.04231 0.00000 0.00032 0.00063 0.00095 -3.04136 D25 0.11766 -0.00001 0.00022 0.00027 0.00049 0.11815 D26 3.12585 0.00001 0.00004 0.00017 0.00021 3.12606 D27 -0.01906 0.00000 0.00003 -0.00006 -0.00003 -0.01909 D28 0.00335 0.00000 -0.00007 -0.00020 -0.00027 0.00308 D29 -3.14156 -0.00001 -0.00008 -0.00043 -0.00051 3.14112 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.283098D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0856 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0848 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3092 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8239 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8666 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6789 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8103 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5031 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9698 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9647 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.352 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7138 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3447 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4092 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3458 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.4082 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.351 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7137 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9708 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9647 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5069 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8076 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6772 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8667 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8236 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9849 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0747 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1668 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1072 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2207 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7683 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6734 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7993 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2517 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3066 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.942 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.232 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0045 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0032 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.8291 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9343 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.8227 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0032 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2486 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6983 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -55.8587 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 125.1945 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -174.3116 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.7415 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.0979 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0918 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1918 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 180.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575300 1.871783 0.062410 2 1 0 -3.218428 2.194249 1.023413 3 1 0 -3.270286 2.461756 -0.780823 4 6 0 -4.341149 0.810007 -0.072996 5 1 0 -4.679031 0.517706 -1.052886 6 6 0 -4.824455 -0.054305 1.065495 7 1 0 -4.551429 -1.089666 0.886753 8 1 0 -4.353308 0.256045 1.992001 9 6 0 -6.367597 0.024582 1.219623 10 1 0 -6.640635 1.059915 1.398420 11 1 0 -6.838728 -0.285718 0.293088 12 6 0 -6.850884 -0.839814 2.358036 13 1 0 -6.512242 -0.548223 3.337867 14 6 0 -7.617118 -1.901311 2.222532 15 1 0 -7.922012 -2.491486 3.065666 16 1 0 -7.974535 -2.223252 1.261558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073379 1.824695 0.000000 4 C 1.316141 2.092544 2.091899 0.000000 5 H 2.072591 3.042232 2.416177 1.076935 0.000000 6 C 2.505272 2.763529 3.486387 1.508901 2.199064 7 H 3.225298 3.546782 4.127315 2.138713 2.522325 8 H 2.634242 2.445967 3.704949 2.138045 3.073418 9 C 3.542346 3.829258 4.419834 2.528685 2.873799 10 H 3.440978 3.624754 4.251295 2.741377 3.186029 11 H 3.918926 4.448616 4.629868 2.751823 2.668600 12 C 4.832402 4.917468 5.794263 3.864013 4.265465 13 H 5.021023 4.871043 6.044324 4.265257 4.876020 14 C 5.936216 6.128619 6.852112 4.832460 5.021191 15 H 6.852122 6.946266 7.808242 5.794276 6.044388 16 H 6.128665 6.495505 6.946263 4.917640 4.871329 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156575 2.169678 0.000000 10 H 2.156579 3.040934 2.496079 1.085556 0.000000 11 H 2.169668 2.496098 3.058942 1.084767 1.752635 12 C 2.528655 2.741276 2.751867 1.508884 2.138700 13 H 2.873369 3.185264 2.668182 2.199087 2.522706 14 C 3.542475 3.441151 3.919156 2.505233 3.225142 15 H 4.419886 4.251305 4.630046 3.486356 4.127237 16 H 3.829592 3.625349 4.449016 2.763470 3.546436 11 12 13 14 15 11 H 0.000000 12 C 2.138032 0.000000 13 H 3.073464 1.076928 0.000000 14 C 2.634158 1.316150 2.072576 0.000000 15 H 3.704876 2.091907 2.416158 1.073379 0.000000 16 H 2.445819 2.092548 3.042217 1.074647 1.824696 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 2.956376 0.218806 -0.146697 2 1 0 2.975072 1.293261 -0.154737 3 1 0 3.873020 -0.274922 -0.407732 4 6 0 1.870261 -0.454070 0.169247 5 1 0 1.890321 -1.530814 0.166334 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.210272 0.196991 -1.492876 11 1 0 -0.649490 -1.246967 -0.601920 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -3.873055 0.274700 0.407667 16 1 0 -2.975201 -1.293378 0.153687 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070920 1.3638037 1.3465686 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98570 2.16359 2.22780 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195543 0.399802 0.396010 0.544580 -0.040981 -0.080086 2 H 0.399802 0.469528 -0.021668 -0.054804 0.002310 -0.001950 3 H 0.396010 -0.021668 0.466150 -0.051141 -0.002116 0.002628 4 C 0.544580 -0.054804 -0.051141 5.268814 0.398238 0.273838 5 H -0.040981 0.002310 -0.002116 0.398238 0.459311 -0.040154 6 C -0.080086 -0.001950 0.002628 0.273838 -0.040154 5.462937 7 H 0.000950 0.000058 -0.000059 -0.045516 -0.000553 0.382655 8 H 0.001785 0.002263 0.000055 -0.049638 0.002211 0.391655 9 C 0.000763 0.000056 -0.000070 -0.082155 -0.000137 0.234589 10 H 0.000917 0.000062 -0.000010 0.000959 0.000209 -0.049124 11 H 0.000182 0.000003 0.000000 -0.000106 0.001403 -0.043497 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082159 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000917 0.000182 -0.000055 2 H 0.000058 0.002263 0.000056 0.000062 0.000003 -0.000001 3 H -0.000059 0.000055 -0.000070 -0.000010 0.000000 0.000001 4 C -0.045516 -0.049638 -0.082155 0.000959 -0.000106 0.004458 5 H -0.000553 0.002211 -0.000137 0.000209 0.001403 -0.000032 6 C 0.382655 0.391655 0.234589 -0.049124 -0.043497 -0.082159 7 H 0.500992 -0.022577 -0.049127 0.003367 -0.001045 0.000961 8 H -0.022577 0.499279 -0.043497 -0.001046 0.002813 -0.000107 9 C -0.049127 -0.043497 5.462934 0.382651 0.391656 0.273827 10 H 0.003367 -0.001046 0.382651 0.500991 -0.022577 -0.045523 11 H -0.001045 0.002813 0.391656 -0.022577 0.499277 -0.049640 12 C 0.000961 -0.000107 0.273827 -0.045523 -0.049640 5.268836 13 H 0.000209 0.001405 -0.040150 -0.000551 0.002211 0.398237 14 C 0.000916 0.000182 -0.080092 0.000948 0.001785 0.544583 15 H -0.000010 0.000000 0.002628 -0.000059 0.000055 -0.051142 16 H 0.000061 0.000003 -0.001950 0.000058 0.002263 -0.054803 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 0.000001 -0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000763 -0.000070 0.000056 7 H 0.000209 0.000916 -0.000010 0.000061 8 H 0.001405 0.000182 0.000000 0.000003 9 C -0.040150 -0.080092 0.002628 -0.001950 10 H -0.000551 0.000948 -0.000059 0.000058 11 H 0.002211 0.001785 0.000055 0.002263 12 C 0.398237 0.544583 -0.051142 -0.054803 13 H 0.459310 -0.040982 -0.002115 0.002310 14 C -0.040982 5.195546 0.396009 0.399802 15 H -0.002115 0.396009 0.466154 -0.021668 16 H 0.002310 0.399802 -0.021668 0.469529 Mulliken charges: 1 1 C -0.419411 2 H 0.204342 3 H 0.210221 4 C -0.207438 5 H 0.220289 6 C -0.451943 7 H 0.228718 8 H 0.215214 9 C -0.451926 10 H 0.228727 11 H 0.215216 12 C -0.207443 13 H 0.220286 14 C -0.419409 15 H 0.210217 16 H 0.204341 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012851 6 C -0.008011 9 C -0.007984 12 C 0.012843 14 C -0.004851 Electronic spatial extent (au): = 910.2979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1949 ZZ= -42.0925 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8675 ZZ= -3.0301 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0002 ZZZ= 0.0008 XYY= 0.0003 XXY= -0.0031 XXZ= -0.0005 XZZ= 0.0009 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1946 YYYY= -93.2279 ZZZZ= -87.8068 XXXY= -3.9095 XXXZ= -36.2297 YYYX= 1.7146 YYYZ= -0.1313 ZZZX= -1.0233 ZZZY= -1.3286 XXYY= -183.2123 XXZZ= -217.9018 YYZZ= -33.4075 XXYZ= 1.2264 YYXZ= -0.6208 ZZXY= 0.2034 N-N= 2.130939565777D+02 E-N=-9.643628981901D+02 KE= 2.312829489594D+02 1\1\GINC-DYN1209-119\FOpt\RHF\3-21G\C6H10\PAH111\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\Hexadiene anti 2\\0,1\C,-3.5753000938,1.87 1782977,0.062409818\H,-3.2184281812,2.194249337,1.023412528\H,-3.27028 57974,2.4617556252,-0.780822626\C,-4.3411493825,0.8100073371,-0.072995 8452\H,-4.6790310066,0.5177056368,-1.0528857457\C,-4.8244554255,-0.054 3053871,1.0654951449\H,-4.5514289748,-1.089665787,0.8867529935\H,-4.35 33081359,0.2560450321,1.9920013118\C,-6.3675970468,0.0245820907,1.2196 230845\H,-6.6406346775,1.0599149879,1.3984198264\H,-6.8387276999,-0.28 57183059,0.2930875079\C,-6.8508841896,-0.8398139832,2.3580357573\H,-6. 5122417984,-0.5482225073,3.3378668557\C,-7.6171181431,-1.9013106413,2. 2225320994\H,-7.9220116403,-2.4914863628,3.0656662694\H,-7.9745354468, -2.2232515591,1.2615575203\\Version=EM64M-G09RevD.01\State=1-A\HF=-231 .6925353\RMSD=3.879e-09\RMSF=1.339e-05\Dipole=0.000115,-0.0000664,-0.0 000309\Quadrupole=-1.7968064,0.0556199,1.7411865,1.5651708,0.815771,0. 2595454\PG=C01 [X(C6H10)]\\@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 0 minutes 48.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:13:32 2013.