Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-758.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" 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= 782. 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=OJA_1_5_hexadiene_optimization_3.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; -------------------------- 1,5 Hexadiene Optimization -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.77169 -0.5914 0.41087 H -3.02105 0.372 0.80404 H -3.18426 -1.35145 1.04095 C -1.24014 -0.74366 0.3583 H -0.82757 0.0164 -0.27178 H -0.99078 -1.70705 -0.03487 C -4.59714 -1.23303 -1.18639 H -5.17918 -1.53123 -0.33951 H -4.99934 -1.33057 -2.17311 C 0.58531 -0.10202 1.95555 H 1.16734 0.19618 1.10867 H 0.98751 -0.00448 2.94227 C -3.35056 -0.73179 -1.00927 H -2.76853 -0.43359 -1.85615 C -0.66127 -0.60326 1.77844 H -1.24331 -0.90147 2.62532 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,13) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,13) 1.3552 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,15) 1.3552 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A14 A(8,7,13) 120.0 estimate D2E/DX2 ! ! A15 A(9,7,13) 120.0 estimate D2E/DX2 ! ! A16 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A17 A(11,10,15) 120.0 estimate D2E/DX2 ! ! A18 A(12,10,15) 120.0 estimate D2E/DX2 ! ! A19 A(1,13,7) 120.0 estimate D2E/DX2 ! ! A20 A(1,13,14) 120.0 estimate D2E/DX2 ! ! A21 A(7,13,14) 120.0 estimate D2E/DX2 ! ! A22 A(4,15,10) 120.0 estimate D2E/DX2 ! ! A23 A(4,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(10,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,4,15) 60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,15) -60.0 estimate D2E/DX2 ! ! D7 D(13,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(13,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(13,1,4,15) -180.0 estimate D2E/DX2 ! ! D10 D(2,1,13,7) -90.0 estimate D2E/DX2 ! ! D11 D(2,1,13,14) 90.0 estimate D2E/DX2 ! ! D12 D(3,1,13,7) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,13,14) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,13,7) 150.0 estimate D2E/DX2 ! ! D15 D(4,1,13,14) -30.0 estimate D2E/DX2 ! ! D16 D(1,4,15,10) -150.0 estimate D2E/DX2 ! ! D17 D(1,4,15,16) 30.0 estimate D2E/DX2 ! ! D18 D(5,4,15,10) -30.0 estimate D2E/DX2 ! ! D19 D(5,4,15,16) 150.0 estimate D2E/DX2 ! ! D20 D(6,4,15,10) 90.0 estimate D2E/DX2 ! ! D21 D(6,4,15,16) -90.0 estimate D2E/DX2 ! ! D22 D(8,7,13,1) 0.0 estimate D2E/DX2 ! ! D23 D(8,7,13,14) 180.0 estimate D2E/DX2 ! ! D24 D(9,7,13,1) -180.0 estimate D2E/DX2 ! ! D25 D(9,7,13,14) 0.0 estimate D2E/DX2 ! ! D26 D(11,10,15,4) 0.0001 estimate D2E/DX2 ! ! D27 D(11,10,15,16) -179.9999 estimate D2E/DX2 ! ! D28 D(12,10,15,4) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,15,16) 0.0002 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 -2.771693 -0.591395 0.410868 2 1 0 -3.021054 0.372003 0.804039 3 1 0 -3.184261 -1.351454 1.040945 4 6 0 -1.240141 -0.743656 0.358297 5 1 0 -0.827572 0.016403 -0.271780 6 1 0 -0.990780 -1.707054 -0.034874 7 6 0 -4.597142 -1.233026 -1.186386 8 1 0 -5.179179 -1.531230 -0.339506 9 1 0 -4.999343 -1.330573 -2.173108 10 6 0 0.585308 -0.102025 1.955551 11 1 0 1.167344 0.196181 1.108671 12 1 0 0.987511 -0.004481 2.942272 13 6 0 -3.350562 -0.731790 -1.009273 14 1 0 -2.768525 -0.433586 -1.856153 15 6 0 -0.661271 -0.603261 1.778438 16 1 0 -1.243309 -0.901465 2.625318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 3.024610 2.468846 1.070000 1.747303 7 C 2.509019 3.003658 2.640315 3.727598 4.075197 8 H 2.691159 3.096368 2.432624 4.077159 4.619116 9 H 3.490808 3.959267 3.691218 4.569911 4.778395 10 C 3.727598 3.815302 4.075197 2.509019 2.640315 11 H 4.077159 4.203141 4.619116 2.691159 2.432624 12 H 4.569911 4.558769 4.778396 3.490808 3.691219 13 C 1.540000 2.148263 2.148263 2.514809 2.732978 14 H 2.272510 2.790944 3.067328 2.708485 2.545589 15 C 2.514809 2.732978 2.732978 1.540000 2.148263 16 H 2.708485 2.845902 2.545589 2.272510 3.067328 6 7 8 9 10 6 H 0.000000 7 C 3.815302 0.000000 8 H 4.203142 1.070000 0.000000 9 H 4.558768 1.070000 1.853294 0.000000 10 C 3.003658 6.165121 6.367042 7.052906 0.000000 11 H 3.096368 6.367042 6.734948 7.150460 1.070000 12 H 3.959266 7.052906 7.150461 7.985490 1.070000 13 C 2.732978 1.355200 2.105120 2.105120 4.967682 14 H 2.845902 2.105120 3.052261 2.425200 5.087949 15 C 2.148263 4.967682 5.075263 5.912914 1.355200 16 H 2.790944 5.087949 4.967682 6.108749 2.105120 11 12 13 14 15 11 H 0.000000 12 H 1.853294 0.000000 13 C 5.075263 5.912915 0.000000 14 H 4.967681 6.108750 1.070000 0.000000 15 C 2.105120 2.105120 3.875582 4.204707 0.000000 16 H 3.052261 2.425200 4.204707 4.756972 1.070000 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 0.604112 0.413094 0.239379 2 1 0 0.453884 0.707970 1.256915 3 1 0 0.705598 1.284487 -0.373219 4 6 0 -0.604112 -0.413094 -0.239379 5 1 0 -0.705598 -1.284487 0.373219 6 1 0 -0.453884 -0.707970 -1.256915 7 6 0 3.077006 0.156562 -0.098496 8 1 0 3.131918 1.219232 -0.210817 9 1 0 3.965228 -0.435667 -0.170792 10 6 0 -3.077006 -0.156562 0.098496 11 1 0 -3.131918 -1.219232 0.210819 12 1 0 -3.965229 0.435667 0.170788 13 6 0 1.882488 -0.439273 0.135327 14 1 0 1.827576 -1.501943 0.247648 15 6 0 -1.882488 0.439273 -0.135327 16 1 0 -1.827576 1.501943 -0.247648 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753049 1.3077883 1.2564107 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 210.9458804092 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-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=4722014. 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) = -231.680294546 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451121 0.382889 0.392744 0.235494 -0.044334 -0.046820 2 H 0.382889 0.492632 -0.022753 -0.046820 -0.001510 0.003303 3 H 0.392744 -0.022753 0.490198 -0.044334 0.003005 -0.001510 4 C 0.235494 -0.046820 -0.044334 5.451121 0.392744 0.382889 5 H -0.044334 -0.001510 0.003005 0.392744 0.490198 -0.022753 6 H -0.046820 0.003303 -0.001510 0.382889 -0.022753 0.492632 7 C -0.085311 -0.001327 -0.000133 0.002974 0.000064 0.000133 8 H -0.001583 0.000271 0.001584 0.000020 0.000001 0.000007 9 H 0.002666 -0.000059 0.000062 -0.000074 0.000001 -0.000003 10 C 0.002974 0.000133 0.000064 -0.085311 -0.000133 -0.001327 11 H 0.000020 0.000007 0.000001 -0.001583 0.001584 0.000271 12 H -0.000074 -0.000003 0.000001 0.002666 0.000062 -0.000059 13 C 0.277539 -0.045504 -0.045351 -0.079870 -0.001007 0.000297 14 H -0.032422 0.001060 0.001724 -0.002282 0.001669 0.000477 15 C -0.079870 0.000297 -0.001007 0.277539 -0.045351 -0.045504 16 H -0.002282 0.000477 0.001669 -0.032422 0.001724 0.001060 7 8 9 10 11 12 1 C -0.085311 -0.001583 0.002666 0.002974 0.000020 -0.000074 2 H -0.001327 0.000271 -0.000059 0.000133 0.000007 -0.000003 3 H -0.000133 0.001584 0.000062 0.000064 0.000001 0.000001 4 C 0.002974 0.000020 -0.000074 -0.085311 -0.001583 0.002666 5 H 0.000064 0.000001 0.000001 -0.000133 0.001584 0.000062 6 H 0.000133 0.000007 -0.000003 -0.001327 0.000271 -0.000059 7 C 5.213514 0.400332 0.393662 0.000000 0.000000 0.000000 8 H 0.400332 0.463262 -0.018968 0.000000 0.000000 0.000000 9 H 0.393662 -0.018968 0.465117 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 5.213514 0.400332 0.393662 11 H 0.000000 0.000000 0.000000 0.400332 0.463262 -0.018968 12 H 0.000000 0.000000 0.000000 0.393662 -0.018968 0.465117 13 C 0.540405 -0.054113 -0.051049 -0.000074 0.000000 0.000000 14 H -0.038773 0.001977 -0.001300 0.000000 0.000000 0.000000 15 C -0.000074 0.000000 0.000000 0.540405 -0.054113 -0.051049 16 H 0.000000 0.000000 0.000000 -0.038773 0.001977 -0.001300 13 14 15 16 1 C 0.277539 -0.032422 -0.079870 -0.002282 2 H -0.045504 0.001060 0.000297 0.000477 3 H -0.045351 0.001724 -0.001007 0.001669 4 C -0.079870 -0.002282 0.277539 -0.032422 5 H -0.001007 0.001669 -0.045351 0.001724 6 H 0.000297 0.000477 -0.045504 0.001060 7 C 0.540405 -0.038773 -0.000074 0.000000 8 H -0.054113 0.001977 0.000000 0.000000 9 H -0.051049 -0.001300 0.000000 0.000000 10 C -0.000074 0.000000 0.540405 -0.038773 11 H 0.000000 0.000000 -0.054113 0.001977 12 H 0.000000 0.000000 -0.051049 -0.001300 13 C 5.278820 0.398196 0.004563 0.000020 14 H 0.398196 0.446657 0.000020 0.000001 15 C 0.004563 0.000020 5.278820 0.398196 16 H 0.000020 0.000001 0.398196 0.446657 Mulliken charges: 1 1 C -0.452752 2 H 0.236906 3 H 0.224036 4 C -0.452752 5 H 0.224036 6 H 0.236906 7 C -0.425466 8 H 0.207209 9 H 0.209944 10 C -0.425466 11 H 0.207209 12 H 0.209944 13 C -0.222873 14 H 0.222995 15 C -0.222873 16 H 0.222995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008190 4 C 0.008191 7 C -0.008312 10 C -0.008312 13 C 0.000122 15 C 0.000122 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= -0.1693 XZ= -0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3570 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= -10.6687 XXXZ= -18.9089 YYYX= 0.5440 YYYZ= -3.7502 ZZZX= 0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6348 YYXZ= -1.0083 ZZXY= 1.4117 N-N= 2.109458804092D+02 E-N=-9.599511012459D+02 KE= 2.311246842421D+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 0.010186829 -0.001742421 -0.035824467 2 1 -0.002012625 0.009483250 0.005233102 3 1 -0.005635311 -0.005152996 0.005611582 4 6 -0.010186892 0.001742532 0.035824479 5 1 0.005635315 0.005152998 -0.005611592 6 1 0.002012640 -0.009483240 -0.005233078 7 6 0.050572187 0.020183840 -0.001426255 8 1 -0.004525066 -0.002343814 -0.001270925 9 1 -0.005530368 -0.001863406 0.000109040 10 6 -0.050572123 -0.020184022 0.001426237 11 1 0.004525092 0.002343756 0.001270919 12 1 0.005530292 0.001863593 -0.000109026 13 6 -0.054695174 -0.022052747 0.016373026 14 1 0.004103247 0.002830116 0.000201214 15 6 0.054695170 0.022052788 -0.016373045 16 1 -0.004103211 -0.002830225 -0.000201212 ------------------------------------------------------------------- Cartesian Forces: Max 0.054695174 RMS 0.018709223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042840188 RMS 0.009138564 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=-1.52786209D-02 EMin= 2.36824053D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012005 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R2 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R3 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R4 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R5 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R8 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R9 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R10 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R11 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R15 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 A1 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A2 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A3 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A4 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A5 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A6 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A7 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A8 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A12 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A13 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A14 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A15 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A16 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A17 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A18 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A19 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A20 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A23 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A24 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 D1 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D6 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D7 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D8 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D11 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D12 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D13 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D14 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D15 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D16 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D17 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D18 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D19 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D20 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D21 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54207 D22 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D23 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D24 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D25 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D26 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D27 -3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D28 -3.14159 0.00041 0.00000 0.01073 0.01077 -3.13082 D29 0.00000 0.00027 0.00000 0.00546 0.00542 0.00543 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.095295 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.777255 -0.581108 0.393213 2 1 0 -3.013428 0.404446 0.780467 3 1 0 -3.213497 -1.321472 1.051475 4 6 0 -1.234579 -0.753943 0.375952 5 1 0 -0.798336 -0.013579 -0.282310 6 1 0 -0.998406 -1.739497 -0.011302 7 6 0 -4.599511 -1.237468 -1.198228 8 1 0 -5.206860 -1.575104 -0.380794 9 1 0 -5.003000 -1.322196 -2.188785 10 6 0 0.587678 -0.097584 1.967393 11 1 0 1.195026 0.240053 1.149959 12 1 0 0.991167 -0.012856 2.957950 13 6 0 -3.400990 -0.740401 -0.988673 14 1 0 -2.811142 -0.416890 -1.825748 15 6 0 -0.610844 -0.594651 1.757838 16 1 0 -1.200692 -0.918161 2.594913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084924 0.000000 3 H 1.082476 1.758484 0.000000 4 C 1.552424 2.160972 2.166689 0.000000 5 H 2.166689 2.492161 3.053288 1.082476 0.000000 6 H 2.160972 3.046917 2.492161 1.084924 1.758484 7 C 2.506813 3.021056 2.643720 3.746279 4.097040 8 H 2.736804 3.174632 2.467634 4.126256 4.677942 9 H 3.488534 3.969402 3.701568 4.593668 4.798575 10 C 3.746280 3.824759 4.097040 2.506813 2.643720 11 H 4.126256 4.227840 4.677941 2.736803 2.467634 12 H 4.593668 4.577373 4.798575 3.488534 3.701568 13 C 1.524476 2.142600 2.129553 2.560414 2.793031 14 H 2.225288 2.740050 3.042790 2.728853 2.568316 15 C 2.560415 2.779543 2.793031 1.524476 2.129553 16 H 2.728853 2.885743 2.568316 2.225288 3.042790 6 7 8 9 10 6 H 0.000000 7 C 3.824759 0.000000 8 H 4.227840 1.072879 0.000000 9 H 4.577373 1.072933 1.836941 0.000000 10 C 3.021055 6.182833 6.424462 7.073130 0.000000 11 H 3.174632 6.424462 6.828041 7.211335 1.072879 12 H 3.969401 7.073130 7.211336 8.008326 1.072933 13 C 2.779542 1.314322 2.080243 2.084512 5.006097 14 H 2.885743 2.065283 3.028006 2.399087 5.103122 15 C 2.142600 5.006097 5.163177 5.949470 1.314322 16 H 2.740050 5.103122 5.033467 6.124097 2.065283 11 12 13 14 15 11 H 0.000000 12 H 1.836941 0.000000 13 C 5.163177 5.949470 0.000000 14 H 5.033467 6.124097 1.073907 0.000000 15 C 2.080243 2.084512 3.917841 4.208919 0.000000 16 H 3.028006 2.399087 4.208919 4.731498 1.073907 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 0.618239 0.396741 0.250762 2 1 0 0.458293 0.672841 1.287703 3 1 0 0.723619 1.302451 -0.332624 4 6 0 -0.618239 -0.396741 -0.250762 5 1 0 -0.723619 -1.302451 0.332624 6 1 0 -0.458293 -0.672840 -1.287703 7 6 0 3.086559 0.139233 -0.103073 8 1 0 3.187526 1.197661 -0.246617 9 1 0 3.974190 -0.460309 -0.165084 10 6 0 -3.086559 -0.139233 0.103073 11 1 0 -3.187526 -1.197661 0.246618 12 1 0 -3.974190 0.460309 0.165084 13 6 0 1.912591 -0.400635 0.137312 14 1 0 1.838847 -1.463816 0.269545 15 6 0 -1.912592 0.400635 -0.137312 16 1 0 -1.838847 1.463816 -0.269545 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162851 1.2881835 1.2438667 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 211.2487296676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 -0.000244 0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 0.002681478 -0.000577057 -0.006581369 2 1 0.000098770 0.000568026 0.001027181 3 1 -0.000613508 0.000877419 0.003062454 4 6 -0.002681459 0.000577034 0.006581366 5 1 0.000613504 -0.000877421 -0.003062443 6 1 -0.000098785 -0.000568032 -0.001027206 7 6 0.001551471 -0.000459289 -0.000542519 8 1 -0.002851704 -0.001360182 -0.000936402 9 1 -0.001945636 -0.000540142 0.000825419 10 6 -0.001551490 0.000459336 0.000542534 11 1 0.002851719 0.001360148 0.000936399 12 1 0.001945641 0.000540135 -0.000825420 13 6 0.003751469 0.000160276 0.005311827 14 1 0.001837941 0.002297339 -0.000383840 15 6 -0.003751485 -0.000160221 -0.005311817 16 1 -0.001837927 -0.002297368 0.000383838 ------------------------------------------------------------------- Cartesian Forces: Max 0.006581369 RMS 0.002348741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004843768 RMS 0.001850573 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53125072D-03 EMin= 2.34633984D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693785 RMS(Int)= 0.00282820 Iteration 2 RMS(Cart)= 0.00384256 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R2 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R3 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R4 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R5 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R8 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R9 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R10 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R11 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R12 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R15 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 A1 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A2 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A3 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A4 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A5 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A6 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A7 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A8 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A12 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A13 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A14 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A15 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A16 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A17 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A18 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A19 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A20 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A23 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A24 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 D1 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D6 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D7 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D8 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D11 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D12 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D13 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D14 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D15 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D16 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D17 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D18 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D19 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D20 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D21 -1.54207 0.00108 0.00147 0.16575 0.16719 -1.37487 D22 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D23 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D24 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D25 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D28 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D29 0.00543 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.230855 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.765757 -0.528405 0.396431 2 1 0 -2.928853 0.487570 0.748020 3 1 0 -3.242930 -1.201060 1.102526 4 6 0 -1.246077 -0.806647 0.372734 5 1 0 -0.768904 -0.133991 -0.333361 6 1 0 -1.082980 -1.822622 0.021145 7 6 0 -4.563549 -1.264255 -1.190384 8 1 0 -5.152911 -1.682518 -0.394486 9 1 0 -4.979188 -1.334161 -2.177344 10 6 0 0.551716 -0.070797 1.959549 11 1 0 1.141078 0.347466 1.163651 12 1 0 0.967355 -0.000891 2.946509 13 6 0 -3.398417 -0.696360 -0.968762 14 1 0 -2.835501 -0.294727 -1.794634 15 6 0 -0.613417 -0.638691 1.737927 16 1 0 -1.176332 -1.040324 2.563799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087391 0.000000 3 H 1.085693 1.753794 0.000000 4 C 1.545124 2.155824 2.162310 0.000000 5 H 2.162310 2.494214 3.053067 1.085693 0.000000 6 H 2.155824 3.045091 2.494214 1.087391 1.753794 7 C 2.508289 3.081968 2.646783 3.695723 4.051089 8 H 2.766953 3.310745 2.474040 4.076657 4.649859 9 H 3.488960 4.010029 3.713469 4.551625 4.750492 10 C 3.695723 3.727457 4.051089 2.508289 2.646783 11 H 4.076657 4.093497 4.649860 2.766953 2.474040 12 H 4.551625 4.500265 4.750493 3.488960 3.713469 13 C 1.514008 2.137644 2.137552 2.538571 2.763030 14 H 2.204595 2.661916 3.062838 2.736022 2.536135 15 C 2.538571 2.758555 2.763030 1.514008 2.137552 16 H 2.736022 2.950059 2.536136 2.204595 3.062838 6 7 8 9 10 6 H 0.000000 7 C 3.727457 0.000000 8 H 4.093497 1.075055 0.000000 9 H 4.500265 1.073188 1.824860 0.000000 10 C 3.081968 6.124733 6.378236 7.021458 0.000000 11 H 3.310745 6.378236 6.794330 7.172710 1.075055 12 H 4.010029 7.021458 7.172710 7.961963 1.073188 13 C 2.758555 1.314973 2.092976 2.089569 4.956801 14 H 2.950059 2.071534 3.042493 2.412941 5.061351 15 C 2.137644 4.956801 5.122867 5.905335 1.314973 16 H 2.661915 5.061351 4.997704 6.084940 2.071534 11 12 13 14 15 11 H 0.000000 12 H 1.824860 0.000000 13 C 5.122867 5.905335 0.000000 14 H 4.997704 6.084940 1.077149 0.000000 15 C 2.092976 2.089569 3.884033 4.187476 0.000000 16 H 3.042493 2.412941 4.187477 4.722785 1.077149 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 0.598169 0.369612 0.320051 2 1 0 0.391499 0.517551 1.377322 3 1 0 0.699684 1.349983 -0.135250 4 6 0 -0.598169 -0.369612 -0.320051 5 1 0 -0.699684 -1.349983 0.135250 6 1 0 -0.391499 -0.517551 -1.377322 7 6 0 3.056347 0.145196 -0.125499 8 1 0 3.163817 1.200779 -0.298532 9 1 0 3.951279 -0.442459 -0.199600 10 6 0 -3.056347 -0.145197 0.125498 11 1 0 -3.163817 -1.200779 0.298532 12 1 0 -3.951279 0.442459 0.199600 13 6 0 1.893882 -0.397624 0.162899 14 1 0 1.827063 -1.460702 0.323060 15 6 0 -1.893882 0.397624 -0.162899 16 1 0 -1.827063 1.460702 -0.323060 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869103 1.3081806 1.2699715 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 211.9260057483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 0.000945 -0.000843 Ang= -2.92 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=4722153. 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) = -231.690495144 A.U. after 11 cycles NFock= 11 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 -0.001243090 -0.000482110 -0.000441560 2 1 0.000551701 -0.000248723 -0.000381354 3 1 -0.000424468 0.001076307 0.000097218 4 6 0.001243089 0.000482120 0.000441558 5 1 0.000424467 -0.001076306 -0.000097218 6 1 -0.000551700 0.000248725 0.000381360 7 6 -0.000810143 -0.001590033 -0.000336715 8 1 0.000110049 0.000238286 -0.000203588 9 1 0.000034727 -0.000397794 -0.000139936 10 6 0.000810159 0.001589995 0.000336707 11 1 -0.000110061 -0.000238260 0.000203591 12 1 -0.000034734 0.000397805 0.000139937 13 6 0.001537629 0.001650018 0.001549771 14 1 -0.000592039 0.000834246 0.000163451 15 6 -0.001537611 -0.001650056 -0.001549775 16 1 0.000592025 -0.000834221 -0.000163449 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650056 RMS 0.000816024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459765 RMS 0.000504085 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465742D-03 EMin= 1.23155057D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845466 RMS(Int)= 0.03608762 Iteration 2 RMS(Cart)= 0.04752553 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R2 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R3 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R4 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R5 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R8 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R9 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R10 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R11 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R12 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R15 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 A1 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A2 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A3 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A4 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A5 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A6 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A7 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A8 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A12 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A13 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A14 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A15 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A16 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A17 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A18 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A19 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A20 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A23 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A24 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 D1 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D6 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D7 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D8 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D11 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D12 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D13 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D14 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D15 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D16 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D17 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D18 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D19 2.85337 0.00066 0.14838 0.12746 0.27583 3.12920 D20 1.74661 0.00084 0.13204 0.16496 0.29702 2.04362 D21 -1.37487 0.00055 0.14495 0.12546 0.27042 -1.10445 D22 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D23 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D24 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D25 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D26 0.02779 -0.00026 0.01233 -0.02983 -0.01750 0.01029 D27 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D28 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.403295 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741717 -0.432410 0.397257 2 1 0 -2.768060 0.615384 0.688840 3 1 0 -3.286951 -0.987646 1.155560 4 6 0 -1.270116 -0.902641 0.371908 5 1 0 -0.724883 -0.347405 -0.386395 6 1 0 -1.243773 -1.950436 0.080325 7 6 0 -4.493068 -1.300109 -1.176159 8 1 0 -5.005344 -1.840474 -0.400175 9 1 0 -4.922784 -1.378826 -2.156955 10 6 0 0.481234 -0.034943 1.945324 11 1 0 0.993510 0.505423 1.169340 12 1 0 0.910949 0.043775 2.926120 13 6 0 -3.405531 -0.595532 -0.944302 14 1 0 -2.917706 -0.083143 -1.758248 15 6 0 -0.606303 -0.739519 1.713467 16 1 0 -1.094127 -1.251908 2.527413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087928 0.000000 3 H 1.086549 1.748365 0.000000 4 C 1.545111 2.156080 2.165400 0.000000 5 H 2.165400 2.501533 3.058059 1.086549 0.000000 6 H 2.156080 3.045845 2.501533 1.087928 1.748365 7 C 2.509137 3.181664 2.643721 3.597486 3.966181 8 H 2.782544 3.496088 2.469919 3.927794 4.533409 9 H 3.489520 4.088796 3.715067 4.468095 4.671304 10 C 3.597486 3.543951 3.966181 2.509137 2.643721 11 H 3.927794 3.793729 4.533409 2.782544 2.469919 12 H 4.468095 4.343647 4.671304 3.489520 3.715067 13 C 1.505669 2.130690 2.139447 2.527196 2.749309 14 H 2.190699 2.549230 3.073230 2.814906 2.600056 15 C 2.527196 2.749331 2.749309 1.505669 2.139447 16 H 2.814906 3.109531 2.600056 2.190699 3.073230 6 7 8 9 10 6 H 0.000000 7 C 3.543951 0.000000 8 H 3.793730 1.075440 0.000000 9 H 4.343648 1.073691 1.818299 0.000000 10 C 3.181664 6.007327 6.234088 6.916510 0.000000 11 H 3.496089 6.234088 6.629696 7.043945 1.075441 12 H 4.088796 6.916510 7.043945 7.867266 1.073691 13 C 2.749331 1.316405 2.098894 2.094309 4.875565 14 H 3.109532 2.074029 3.048083 2.420350 5.027083 15 C 2.130690 4.875565 5.003114 5.832742 1.316405 16 H 2.549230 5.027083 4.920854 6.051282 2.074029 11 12 13 14 15 11 H 0.000000 12 H 1.818299 0.000000 13 C 5.003114 5.832742 0.000000 14 H 4.920854 6.051282 1.078436 0.000000 15 C 2.098894 2.094309 3.862660 4.222111 0.000000 16 H 3.048083 2.420350 4.222111 4.801911 1.078436 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 0.561943 0.265321 0.458985 2 1 0 0.272919 0.100970 1.494862 3 1 0 0.664555 1.338505 0.323577 4 6 0 -0.561943 -0.265321 -0.458985 5 1 0 -0.664555 -1.338505 -0.323577 6 1 0 -0.272919 -0.100970 -1.494862 7 6 0 2.994273 0.182665 -0.151509 8 1 0 3.057961 1.248530 -0.279759 9 1 0 3.903241 -0.360600 -0.328861 10 6 0 -2.994273 -0.182665 0.151510 11 1 0 -3.057961 -1.248530 0.279760 12 1 0 -3.903240 0.360600 0.328863 13 6 0 1.875335 -0.420370 0.190904 14 1 0 1.856757 -1.493881 0.292165 15 6 0 -1.875335 0.420370 -0.190904 16 1 0 -1.856757 1.493881 -0.292165 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481234 1.3424843 1.3195703 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 212.7512954654 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= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 0.001581 -0.002817 Ang= -9.84 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=4722294. 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) = -231.692174743 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 -0.003347693 0.001519755 0.003991249 2 1 0.001115161 -0.000758986 -0.000547278 3 1 0.000182043 -0.000067703 -0.001190395 4 6 0.003347710 -0.001519777 -0.003991251 5 1 -0.000182041 0.000067701 0.001190392 6 1 -0.001115160 0.000758989 0.000547279 7 6 -0.000308414 -0.001774657 -0.000077538 8 1 0.000855207 0.001313356 0.000737454 9 1 0.000887430 0.000594497 -0.000318998 10 6 0.000308382 0.001774705 0.000077546 11 1 -0.000855191 -0.001313380 -0.000737459 12 1 -0.000887411 -0.000594524 0.000318993 13 6 -0.000166552 -0.000017054 -0.002524001 14 1 -0.001389692 -0.000011686 0.000283050 15 6 0.000166509 0.000017105 0.002524011 16 1 0.001389712 0.000011659 -0.000283054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003991251 RMS 0.001427767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317665 RMS 0.000813548 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= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11533482D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699669 RMS(Int)= 0.00211506 Iteration 2 RMS(Cart)= 0.00283415 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R2 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R3 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R4 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R5 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R8 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R9 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R10 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R11 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R12 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R15 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 A1 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A2 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A3 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A4 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A5 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A6 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A7 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A8 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A12 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A13 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A14 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A15 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A16 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A17 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A18 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A19 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A20 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A23 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A24 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 D1 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D6 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D7 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D8 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.04362 -0.00062 -0.08881 -0.06134 -0.15015 -2.19377 D11 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D12 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D13 -3.12920 0.00002 -0.08247 -0.06151 -0.14399 3.01000 D14 2.13632 -0.00012 -0.08771 -0.05606 -0.14375 1.99257 D15 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D16 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D17 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D18 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D19 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.00999 D20 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D21 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D22 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D23 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D24 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D25 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D28 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.195870 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727163 -0.385963 0.396187 2 1 0 -2.679822 0.667562 0.658141 3 1 0 -3.299447 -0.888002 1.170029 4 6 0 -1.284671 -0.949087 0.372978 5 1 0 -0.712387 -0.447049 -0.400864 6 1 0 -1.332012 -2.002613 0.111024 7 6 0 -4.445850 -1.321386 -1.170220 8 1 0 -4.911821 -1.898105 -0.391885 9 1 0 -4.890897 -1.398312 -2.144123 10 6 0 0.434017 -0.013665 1.939385 11 1 0 0.899987 0.563053 1.161050 12 1 0 0.879064 0.063260 2.913288 13 6 0 -3.404301 -0.551147 -0.940031 14 1 0 -2.975718 0.020507 -1.746819 15 6 0 -0.607533 -0.783904 1.709196 16 1 0 -1.036115 -1.355559 2.515984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086635 0.000000 3 H 1.085533 1.750926 0.000000 4 C 1.548687 2.154372 2.167567 0.000000 5 H 2.167567 2.496928 3.058599 1.085533 0.000000 6 H 2.154372 3.040684 2.496928 1.086635 1.750926 7 C 2.506498 3.227642 2.641747 3.537389 3.910898 8 H 2.771346 3.559075 2.461632 3.826469 4.443072 9 H 3.487087 4.124242 3.711702 4.420686 4.626425 10 C 3.537389 3.435353 3.910899 2.506498 2.641747 11 H 3.826469 3.616473 4.443073 2.771346 2.461632 12 H 4.420687 4.256353 4.626425 3.487087 3.711702 13 C 1.507077 2.136416 2.139350 2.524912 2.747351 14 H 2.195330 2.508001 3.072164 2.879808 2.674486 15 C 2.524912 2.739681 2.747351 1.507077 2.139350 16 H 2.879808 3.200995 2.674486 2.195330 3.072164 6 7 8 9 10 6 H 0.000000 7 C 3.435353 0.000000 8 H 3.616472 1.074960 0.000000 9 H 4.256352 1.073532 1.822243 0.000000 10 C 3.227642 5.932359 6.128941 6.851788 0.000000 11 H 3.559075 6.128941 6.499694 6.950213 1.074960 12 H 4.124242 6.851788 6.950214 7.810637 1.073532 13 C 2.739681 1.315706 2.094607 2.092247 4.828313 14 H 3.200994 2.072301 3.043914 2.416363 5.021510 15 C 2.136416 4.828312 4.917609 5.794202 1.315706 16 H 2.508001 5.021510 4.875567 6.047956 2.072301 11 12 13 14 15 11 H 0.000000 12 H 1.822243 0.000000 13 C 4.917609 5.794202 0.000000 14 H 4.875567 6.047956 1.077673 0.000000 15 C 2.094607 2.092247 3.859337 4.266077 0.000000 16 H 3.043914 2.416363 4.266078 4.881302 1.077673 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 0.541624 0.153555 0.531669 2 1 0 0.208071 -0.244946 1.485984 3 1 0 0.642733 1.228346 0.645613 4 6 0 -0.541624 -0.153555 -0.531669 5 1 0 -0.642733 -1.228346 -0.645613 6 1 0 -0.208071 0.244946 -1.485984 7 6 0 2.954307 0.222505 -0.144154 8 1 0 2.976736 1.297180 -0.133696 9 1 0 3.875692 -0.265334 -0.400154 10 6 0 -2.954307 -0.222505 0.144154 11 1 0 -2.976736 -1.297180 0.133696 12 1 0 -3.875692 0.265334 0.400152 13 6 0 1.868335 -0.456010 0.158111 14 1 0 1.893087 -1.533349 0.147774 15 6 0 -1.868335 0.456010 -0.158110 16 1 0 -1.893088 1.533349 -0.147775 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220161 1.3653891 1.3484933 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 213.1938107255 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: "OJA_1_5_hexadiene_optimization_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086928 0.000968 -0.002056 Ang= -9.98 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) = -231.692458174 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.001593354 0.000775677 0.001619020 2 1 0.000104169 -0.000579022 -0.000365696 3 1 0.000201729 -0.000232508 -0.000582543 4 6 0.001593303 -0.000775616 -0.001619022 5 1 -0.000201729 0.000232512 0.000582541 6 1 -0.000104157 0.000579022 0.000365718 7 6 -0.001471904 -0.000078130 0.000198040 8 1 0.000670790 0.000024548 0.000184219 9 1 0.000686218 -0.000260729 -0.000228730 10 6 0.001471973 0.000078038 -0.000198068 11 1 -0.000670831 -0.000024496 -0.000184205 12 1 -0.000686254 0.000260774 0.000228744 13 6 -0.000590623 0.001842944 -0.001006984 14 1 0.000057995 -0.000852505 0.000022839 15 6 0.000590718 -0.001843077 0.001006950 16 1 -0.000058043 0.000852567 -0.000022822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843077 RMS 0.000802430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032715 RMS 0.000475290 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48887572D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86285 0.14356 -0.00641 Iteration 1 RMS(Cart)= 0.00877880 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R2 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R3 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R4 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R5 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R6 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R7 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R8 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R9 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R10 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R11 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R12 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R15 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 A1 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A2 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A3 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A4 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A5 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A6 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A7 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A8 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A12 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A13 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A14 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A15 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A16 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A17 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A18 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A19 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A20 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A23 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A24 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 D1 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D6 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D7 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D8 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D11 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D12 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D13 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D14 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D15 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D16 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D17 1.14883 -0.00031 -0.01887 0.00047 -0.01840 1.13043 D18 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D19 -3.00999 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D20 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D21 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D22 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D23 -3.12748 -0.00057 -0.00434 -0.01681 -0.02113 3.13457 D24 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D25 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D28 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.022411 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.021166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727551 -0.382947 0.399714 2 1 0 -2.674596 0.667749 0.667582 3 1 0 -3.299259 -0.890681 1.169336 4 6 0 -1.284283 -0.952105 0.369451 5 1 0 -0.712575 -0.444371 -0.400171 6 1 0 -1.337237 -2.002801 0.101583 7 6 0 -4.446219 -1.315890 -1.166643 8 1 0 -4.905439 -1.893630 -0.385308 9 1 0 -4.879039 -1.409796 -2.144366 10 6 0 0.434385 -0.019161 1.935808 11 1 0 0.893606 0.558579 1.154473 12 1 0 0.867205 0.074745 2.913531 13 6 0 -3.408314 -0.539450 -0.938068 14 1 0 -2.971776 0.019200 -1.748889 15 6 0 -0.603520 -0.795602 1.707233 16 1 0 -1.040058 -1.354251 2.518054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085596 0.000000 3 H 1.084879 1.752331 0.000000 4 C 1.551734 2.155407 2.168805 0.000000 5 H 2.168805 2.495282 3.058346 1.084879 0.000000 6 H 2.155407 3.039855 2.495282 1.085596 1.752332 7 C 2.505530 3.230767 2.636877 3.534086 3.909875 8 H 2.764349 3.556108 2.450029 3.816924 4.436292 9 H 3.486497 4.133136 3.707534 4.410332 4.618840 10 C 3.534086 3.427245 3.909875 2.505530 2.636877 11 H 3.816923 3.602922 4.436292 2.764349 2.450029 12 H 4.410332 4.235599 4.618840 3.486497 3.707534 13 C 1.509170 2.138641 2.139255 2.528122 2.750524 14 H 2.199514 2.519576 3.074275 2.877226 2.671690 15 C 2.528122 2.740735 2.750524 1.509170 2.139255 16 H 2.877226 3.191308 2.671690 2.199514 3.074275 6 7 8 9 10 6 H 0.000000 7 C 3.427246 0.000000 8 H 3.602922 1.074779 0.000000 9 H 4.235599 1.073356 1.824576 0.000000 10 C 3.230767 5.926805 6.116776 6.842088 0.000000 11 H 3.556108 6.116776 6.481757 6.933994 1.074779 12 H 4.133136 6.842088 6.933993 7.797789 1.073356 13 C 2.740735 1.316189 2.093020 2.091815 4.826614 14 H 3.191309 2.072548 3.042585 2.415798 5.018008 15 C 2.138641 4.826614 4.908249 5.787238 1.316189 16 H 2.519576 5.018008 4.864321 6.039787 2.072548 11 12 13 14 15 11 H 0.000000 12 H 1.824576 0.000000 13 C 4.908249 5.787237 0.000000 14 H 4.864321 6.039787 1.077072 0.000000 15 C 2.093020 2.091815 3.863950 4.268176 0.000000 16 H 3.042585 2.415798 4.268175 4.881056 1.077072 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 0.540491 0.154144 0.534863 2 1 0 0.201469 -0.242372 1.486891 3 1 0 0.643983 1.228587 0.643607 4 6 0 -0.540491 -0.154144 -0.534863 5 1 0 -0.643983 -1.228587 -0.643607 6 1 0 -0.201469 0.242372 -1.486891 7 6 0 2.951443 0.223958 -0.143457 8 1 0 2.966315 1.298592 -0.133899 9 1 0 3.867097 -0.261665 -0.422458 10 6 0 -2.951443 -0.223958 0.143457 11 1 0 -2.966315 -1.298592 0.133900 12 1 0 -3.867097 0.261665 0.422459 13 6 0 1.869413 -0.458581 0.165906 14 1 0 1.892253 -1.535059 0.138383 15 6 0 -1.869413 0.458581 -0.165907 16 1 0 -1.892253 1.535059 -0.138383 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947184 1.3670196 1.3503301 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 213.1578630063 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= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_1_5_hexadiene_optimization_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000040 -0.000133 Ang= 0.02 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=4722348. 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) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 -0.000766528 0.000756901 0.000262419 2 1 -0.000001875 -0.000032119 0.000076345 3 1 -0.000038569 -0.000036938 -0.000167261 4 6 0.000766558 -0.000756939 -0.000262416 5 1 0.000038570 0.000036936 0.000167262 6 1 0.000001869 0.000032118 -0.000076357 7 6 0.000189455 -0.000294264 -0.000020674 8 1 -0.000038220 0.000227516 0.000018800 9 1 -0.000200468 0.000237204 0.000036105 10 6 -0.000189484 0.000294302 0.000020687 11 1 0.000038234 -0.000227535 -0.000018806 12 1 0.000200489 -0.000237230 -0.000036111 13 6 0.000571522 -0.000767882 -0.000111449 14 1 -0.000195994 0.000183724 0.000167800 15 6 -0.000571573 0.000767959 0.000111464 16 1 0.000196015 -0.000183754 -0.000167807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000767959 RMS 0.000327266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552740 RMS 0.000150745 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= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94930378D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75797 0.28973 -0.14795 0.10025 Iteration 1 RMS(Cart)= 0.01253628 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R2 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R3 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R4 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R5 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R8 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R9 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R10 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R11 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R12 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R15 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 A1 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A2 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A3 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A4 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A5 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A6 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A7 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A8 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A12 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A13 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A14 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A15 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A16 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A17 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A18 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A19 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A20 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A23 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A24 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 D1 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D6 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D7 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D8 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D11 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D12 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D13 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D14 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D15 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D16 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D17 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D18 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D19 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D20 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D21 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D22 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D23 3.13457 0.00032 0.00762 -0.00052 0.00710 -3.14151 D24 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D25 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D28 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030849 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.467972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730838 -0.390011 0.398594 2 1 0 -2.690204 0.660113 0.670605 3 1 0 -3.300194 -0.907005 1.163591 4 6 0 -1.280996 -0.945040 0.370571 5 1 0 -0.711640 -0.428046 -0.394426 6 1 0 -1.321629 -1.995164 0.098560 7 6 0 -4.452714 -1.315076 -1.168699 8 1 0 -4.919721 -1.883420 -0.385270 9 1 0 -4.888086 -1.404365 -2.145750 10 6 0 0.440880 -0.019976 1.937864 11 1 0 0.907887 0.548369 1.154435 12 1 0 0.876252 0.069314 2.914915 13 6 0 -3.406478 -0.549375 -0.941501 14 1 0 -2.965664 0.005469 -1.752371 15 6 0 -0.605356 -0.785676 1.710666 16 1 0 -1.046170 -1.340521 2.521536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.084744 1.752422 0.000000 4 C 1.552702 2.156944 2.169674 0.000000 5 H 2.169674 2.496617 3.058991 1.084744 0.000000 6 H 2.156944 3.041502 2.496617 1.085543 1.752422 7 C 2.505396 3.223484 2.633325 3.544866 3.921983 8 H 2.763317 3.543328 2.444427 3.833037 4.452656 9 H 3.486591 4.126089 3.704120 4.421985 4.632821 10 C 3.544866 3.445599 3.921983 2.505396 2.633325 11 H 3.833037 3.632195 4.452656 2.763317 2.444427 12 H 4.421985 4.255065 4.632821 3.486591 3.704120 13 C 1.509219 2.138877 2.137898 2.528983 2.752483 14 H 2.199590 2.524926 3.073655 2.872013 2.666941 15 C 2.528983 2.742011 2.752483 1.509219 2.137898 16 H 2.872013 3.182975 2.666941 2.199590 3.073655 6 7 8 9 10 6 H 0.000000 7 C 3.445599 0.000000 8 H 3.632195 1.074650 0.000000 9 H 4.255065 1.073382 1.824770 0.000000 10 C 3.223484 5.939299 6.132326 6.854948 0.000000 11 H 3.543328 6.132326 6.499639 6.949654 1.074650 12 H 4.126089 6.854948 6.949654 7.810867 1.073382 13 C 2.742011 1.316254 2.092600 2.091981 4.834580 14 H 3.182975 2.072638 3.042237 2.416213 5.022253 15 C 2.138877 4.834580 4.920542 5.796248 1.316254 16 H 2.524926 5.022253 4.873260 6.045490 2.072638 11 12 13 14 15 11 H 0.000000 12 H 1.824770 0.000000 13 C 4.920542 5.796248 0.000000 14 H 4.873259 6.045490 1.076884 0.000000 15 C 2.092600 2.091981 3.864727 4.264926 0.000000 16 H 3.042237 2.416213 4.264926 4.874672 1.076884 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 0.544782 0.175225 0.524623 2 1 0 0.212950 -0.181114 1.494836 3 1 0 0.651189 1.252883 0.587872 4 6 0 -0.544782 -0.175225 -0.524623 5 1 0 -0.651189 -1.252883 -0.587872 6 1 0 -0.212950 0.181114 -1.494836 7 6 0 2.958021 0.217310 -0.147325 8 1 0 2.977737 1.291691 -0.161055 9 1 0 3.874369 -0.278775 -0.404923 10 6 0 -2.958021 -0.217310 0.147325 11 1 0 -2.977737 -1.291691 0.161055 12 1 0 -3.874369 0.278775 0.404924 13 6 0 1.870761 -0.452826 0.170966 14 1 0 1.889698 -1.529540 0.173656 15 6 0 -1.870761 0.452826 -0.170966 16 1 0 -1.889698 1.529540 -0.173656 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364492 1.3627371 1.3452941 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 213.0628349764 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: "OJA_1_5_hexadiene_optimization_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 -0.000239 0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000166368 -0.000047763 -0.000178693 2 1 0.000087051 0.000022826 -0.000014364 3 1 0.000021364 -0.000016261 0.000032758 4 6 0.000166367 0.000047766 0.000178694 5 1 -0.000021364 0.000016261 -0.000032759 6 1 -0.000087050 -0.000022825 0.000014365 7 6 0.000152703 0.000047952 -0.000010530 8 1 -0.000009801 0.000002677 -0.000010064 9 1 -0.000016734 0.000011812 0.000011448 10 6 -0.000152710 -0.000047944 0.000010531 11 1 0.000009805 -0.000002682 0.000010063 12 1 0.000016734 -0.000011813 -0.000011448 13 6 -0.000086492 -0.000108124 0.000148896 14 1 0.000025928 0.000036918 -0.000000713 15 6 0.000086494 0.000108122 -0.000148895 16 1 -0.000025926 -0.000036920 0.000000712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178694 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151902 RMS 0.000044176 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= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18211477D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06680 -0.02054 0.00124 Iteration 1 RMS(Cart)= 0.00325343 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R2 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R3 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R4 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R5 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R8 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R9 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R10 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R11 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R12 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R15 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 A1 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A2 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A3 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A4 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A5 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A6 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A7 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A8 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A12 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A13 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A14 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A15 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A16 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A17 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A18 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A19 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A20 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A23 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A24 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 D1 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D6 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D7 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D8 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D11 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D12 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D13 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D14 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D15 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D16 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D17 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D18 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D19 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D20 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D21 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D22 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D23 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D24 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D25 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D28 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008119 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078292D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730177 -0.388227 0.398659 2 1 0 -2.686091 0.662181 0.669100 3 1 0 -3.300166 -0.902709 1.164913 4 6 0 -1.281656 -0.946824 0.370506 5 1 0 -0.711668 -0.432342 -0.395748 6 1 0 -1.325742 -1.997232 0.100065 7 6 0 -4.450674 -1.315848 -1.168359 8 1 0 -4.915943 -1.886273 -0.385413 9 1 0 -4.886512 -1.404892 -2.145222 10 6 0 0.438840 -0.019203 1.937524 11 1 0 0.904109 0.551221 1.154578 12 1 0 0.874678 0.069841 2.914387 13 6 0 -3.406523 -0.547646 -0.940728 14 1 0 -2.967478 0.009319 -1.751156 15 6 0 -0.605311 -0.787405 1.709893 16 1 0 -1.044356 -1.344370 2.520321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 2.505221 3.225306 2.634105 3.542168 3.918887 8 H 2.763418 3.546667 2.445740 3.829101 4.448589 9 H 3.486361 4.127353 3.704818 4.419694 4.629885 10 C 3.542168 3.440695 3.918887 2.505221 2.634105 11 H 3.829101 3.624575 4.448589 2.763418 2.445740 12 H 4.419694 4.251030 4.629885 3.486361 3.704818 13 C 1.508912 2.138749 2.138014 2.528584 2.751825 14 H 2.199104 2.522508 3.073424 2.873614 2.668497 15 C 2.528584 2.741204 2.751825 1.508912 2.138014 16 H 2.873614 3.185681 2.668497 2.199104 3.073424 6 7 8 9 10 6 H 0.000000 7 C 3.440695 0.000000 8 H 3.624575 1.074646 0.000000 9 H 4.251030 1.073380 1.824698 0.000000 10 C 3.225306 5.935919 6.128269 6.851884 0.000000 11 H 3.546667 6.128269 6.495071 6.945959 1.074646 12 H 4.127353 6.851884 6.945959 7.808059 1.073380 13 C 2.741204 1.316131 2.092521 2.091899 4.832225 14 H 3.185681 2.072580 3.042209 2.416189 5.020973 15 C 2.138749 4.832225 4.917252 5.794125 1.316131 16 H 2.522508 5.020973 4.870948 6.044263 2.072580 11 12 13 14 15 11 H 0.000000 12 H 1.824698 0.000000 13 C 4.917252 5.794125 0.000000 14 H 4.870948 6.044263 1.076924 0.000000 15 C 2.092521 2.091899 3.863944 4.265380 0.000000 16 H 3.042209 2.416189 4.265380 4.876104 1.076924 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 0.543872 0.169748 0.527397 2 1 0 0.210047 -0.197587 1.492832 3 1 0 0.649511 1.246742 0.602559 4 6 0 -0.543872 -0.169748 -0.527397 5 1 0 -0.649511 -1.246742 -0.602559 6 1 0 -0.210047 0.197587 -1.492832 7 6 0 2.956243 0.218949 -0.146530 8 1 0 2.974881 1.293409 -0.153823 9 1 0 3.872959 -0.274552 -0.407748 10 6 0 -2.956243 -0.218949 0.146530 11 1 0 -2.974881 -1.293409 0.153823 12 1 0 -3.872959 0.274552 0.407748 13 6 0 1.870200 -0.454176 0.169087 14 1 0 1.890260 -1.530906 0.165356 15 6 0 -1.870200 0.454176 -0.169087 16 1 0 -1.890260 1.530906 -0.165356 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 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 213.0977080085 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: "OJA_1_5_hexadiene_optimization_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 0.000056 -0.000067 Ang= -0.48 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) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 -0.000071557 0.000028786 -0.000022801 2 1 0.000001032 -0.000001023 0.000003446 3 1 0.000018596 0.000001595 0.000006857 4 6 0.000071558 -0.000028785 0.000022801 5 1 -0.000018596 -0.000001596 -0.000006857 6 1 -0.000001032 0.000001023 -0.000003445 7 6 -0.000021803 -0.000001032 -0.000015834 8 1 -0.000005067 -0.000002738 0.000003108 9 1 0.000004161 -0.000006123 0.000001511 10 6 0.000021807 0.000001029 0.000015833 11 1 0.000005065 0.000002739 -0.000003107 12 1 -0.000004162 0.000006124 -0.000001511 13 6 0.000022898 0.000000906 0.000015704 14 1 -0.000001315 0.000008873 -0.000005061 15 6 -0.000022899 -0.000000906 -0.000015704 16 1 0.000001314 -0.000008872 0.000005061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071558 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 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= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52201204D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00087 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017137 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R3 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R4 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R5 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R8 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R9 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R10 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R11 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R12 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R15 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 A1 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A2 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A3 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A4 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A5 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A6 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A7 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A8 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A12 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A13 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A14 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A15 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A16 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A17 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A18 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A19 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A20 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A23 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A24 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 D1 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D5 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D6 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D7 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D8 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D11 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D12 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D13 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D14 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D15 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D16 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D17 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D18 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D19 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D20 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D21 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D22 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D23 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D24 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D25 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D28 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0848 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5528 -DE/DX = 0.0001 ! ! R4 R(1,13) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0734 -DE/DX = 0.0 ! ! R10 R(7,13) 1.3161 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3161 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0769 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0769 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.715 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3445 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.9726 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4122 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.9612 -DE/DX = 0.0 ! ! A6 A(4,1,13) 111.3488 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4122 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3445 -DE/DX = 0.0 ! ! A9 A(1,4,15) 111.3488 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.715 -DE/DX = 0.0 ! ! A11 A(5,4,15) 109.9612 -DE/DX = 0.0 ! ! A12 A(6,4,15) 109.9726 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.3095 -DE/DX = 0.0 ! ! A14 A(8,7,13) 121.8227 -DE/DX = 0.0 ! ! A15 A(9,7,13) 121.8675 -DE/DX = 0.0 ! ! A16 A(11,10,12) 116.3095 -DE/DX = 0.0 ! ! A17 A(11,10,15) 121.8227 -DE/DX = 0.0 ! ! A18 A(12,10,15) 121.8675 -DE/DX = 0.0 ! ! A19 A(1,13,7) 124.8058 -DE/DX = 0.0 ! ! A20 A(1,13,14) 115.5065 -DE/DX = 0.0 ! ! A21 A(7,13,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(4,15,10) 124.8058 -DE/DX = 0.0 ! ! A23 A(4,15,16) 115.5065 -DE/DX = 0.0 ! ! A24 A(10,15,16) 119.6797 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.8228 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) 58.9374 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -180.0 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 62.8228 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) -58.2398 -DE/DX = 0.0 ! ! D7 D(13,1,4,5) 58.2398 -DE/DX = 0.0 ! ! D8 D(13,1,4,6) -58.9374 -DE/DX = 0.0 ! ! D9 D(13,1,4,15) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,13,7) -125.2257 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 55.8156 -DE/DX = 0.0 ! ! D12 D(3,1,13,7) -6.7722 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) 174.2692 -DE/DX = 0.0 ! ! D14 D(4,1,13,7) 114.6688 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) -64.2899 -DE/DX = 0.0 ! ! D16 D(1,4,15,10) -114.6688 -DE/DX = 0.0 ! ! D17 D(1,4,15,16) 64.2899 -DE/DX = 0.0 ! ! D18 D(5,4,15,10) 6.7722 -DE/DX = 0.0 ! ! D19 D(5,4,15,16) -174.2692 -DE/DX = 0.0 ! ! D20 D(6,4,15,10) 125.2257 -DE/DX = 0.0 ! ! D21 D(6,4,15,16) -55.8156 -DE/DX = 0.0 ! ! D22 D(8,7,13,1) 1.0921 -DE/DX = 0.0 ! ! D23 D(8,7,13,14) -179.9897 -DE/DX = 0.0 ! ! D24 D(9,7,13,1) -179.1081 -DE/DX = 0.0 ! ! D25 D(9,7,13,14) -0.1899 -DE/DX = 0.0 ! ! D26 D(11,10,15,4) -1.0921 -DE/DX = 0.0 ! ! D27 D(11,10,15,16) 179.9897 -DE/DX = 0.0 ! ! D28 D(12,10,15,4) 179.1081 -DE/DX = 0.0 ! ! D29 D(12,10,15,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.730177 -0.388227 0.398659 2 1 0 -2.686091 0.662181 0.669100 3 1 0 -3.300166 -0.902709 1.164913 4 6 0 -1.281656 -0.946824 0.370506 5 1 0 -0.711668 -0.432342 -0.395748 6 1 0 -1.325742 -1.997232 0.100065 7 6 0 -4.450674 -1.315848 -1.168359 8 1 0 -4.915943 -1.886273 -0.385413 9 1 0 -4.886512 -1.404892 -2.145222 10 6 0 0.438840 -0.019203 1.937524 11 1 0 0.904109 0.551221 1.154578 12 1 0 0.874678 0.069841 2.914387 13 6 0 -3.406523 -0.547646 -0.940728 14 1 0 -2.967478 0.009319 -1.751156 15 6 0 -0.605311 -0.787405 1.709893 16 1 0 -1.044356 -1.344370 2.520321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.084769 1.752655 0.000000 4 C 1.552751 2.156500 2.169656 0.000000 5 H 2.169656 2.496043 3.058959 1.084769 0.000000 6 H 2.156500 3.040860 2.496043 1.085559 1.752655 7 C 2.505221 3.225306 2.634105 3.542168 3.918887 8 H 2.763418 3.546667 2.445740 3.829101 4.448589 9 H 3.486361 4.127353 3.704818 4.419694 4.629885 10 C 3.542168 3.440695 3.918887 2.505221 2.634105 11 H 3.829101 3.624575 4.448589 2.763418 2.445740 12 H 4.419694 4.251030 4.629885 3.486361 3.704818 13 C 1.508912 2.138749 2.138014 2.528584 2.751825 14 H 2.199104 2.522508 3.073424 2.873614 2.668497 15 C 2.528584 2.741204 2.751825 1.508912 2.138014 16 H 2.873614 3.185681 2.668497 2.199104 3.073424 6 7 8 9 10 6 H 0.000000 7 C 3.440695 0.000000 8 H 3.624575 1.074646 0.000000 9 H 4.251030 1.073380 1.824698 0.000000 10 C 3.225306 5.935919 6.128269 6.851884 0.000000 11 H 3.546667 6.128269 6.495071 6.945959 1.074646 12 H 4.127353 6.851884 6.945959 7.808059 1.073380 13 C 2.741204 1.316131 2.092521 2.091899 4.832225 14 H 3.185681 2.072580 3.042209 2.416189 5.020973 15 C 2.138749 4.832225 4.917252 5.794125 1.316131 16 H 2.522508 5.020973 4.870948 6.044263 2.072580 11 12 13 14 15 11 H 0.000000 12 H 1.824698 0.000000 13 C 4.917252 5.794125 0.000000 14 H 4.870948 6.044263 1.076924 0.000000 15 C 2.092521 2.091899 3.863944 4.265380 0.000000 16 H 3.042209 2.416189 4.265380 4.876104 1.076924 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 0.543872 0.169748 0.527397 2 1 0 0.210047 -0.197587 1.492832 3 1 0 0.649511 1.246742 0.602559 4 6 0 -0.543872 -0.169748 -0.527397 5 1 0 -0.649511 -1.246742 -0.602559 6 1 0 -0.210047 0.197587 -1.492832 7 6 0 2.956243 0.218949 -0.146530 8 1 0 2.974881 1.293409 -0.153823 9 1 0 3.872959 -0.274552 -0.407748 10 6 0 -2.956243 -0.218949 0.146530 11 1 0 -2.974881 -1.293409 0.153823 12 1 0 -3.872959 0.274552 0.407748 13 6 0 1.870200 -0.454176 0.169087 14 1 0 1.890260 -1.530906 0.165356 15 6 0 -1.870200 0.454176 -0.169087 16 1 0 -1.890260 1.530906 -0.165356 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053290 1.3639168 1.3466842 ********************************************************************** 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 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462989 0.382656 0.391661 0.234554 -0.043498 -0.049134 2 H 0.382656 0.500985 -0.022574 -0.049134 -0.001045 0.003368 3 H 0.391661 -0.022574 0.499274 -0.043498 0.002813 -0.001045 4 C 0.234554 -0.049134 -0.043498 5.462989 0.391661 0.382656 5 H -0.043498 -0.001045 0.002813 0.391661 0.499274 -0.022574 6 H -0.049134 0.003368 -0.001045 0.382656 -0.022574 0.500985 7 C -0.080102 0.000950 0.001785 0.000763 0.000182 0.000918 8 H -0.001951 0.000058 0.002263 0.000056 0.000003 0.000062 9 H 0.002628 -0.000059 0.000055 -0.000070 0.000000 -0.000010 10 C 0.000763 0.000918 0.000182 -0.080102 0.001785 0.000950 11 H 0.000056 0.000062 0.000003 -0.001951 0.002263 0.000058 12 H -0.000070 -0.000010 0.000000 0.002628 0.000055 -0.000059 13 C 0.273842 -0.045509 -0.049643 -0.082180 -0.000107 0.000959 14 H -0.040147 -0.000553 0.002211 -0.000137 0.001403 0.000209 15 C -0.082180 0.000959 -0.000107 0.273842 -0.049643 -0.045509 16 H -0.000137 0.000209 0.001403 -0.040147 0.002211 -0.000553 7 8 9 10 11 12 1 C -0.080102 -0.001951 0.002628 0.000763 0.000056 -0.000070 2 H 0.000950 0.000058 -0.000059 0.000918 0.000062 -0.000010 3 H 0.001785 0.002263 0.000055 0.000182 0.000003 0.000000 4 C 0.000763 0.000056 -0.000070 -0.080102 -0.001951 0.002628 5 H 0.000182 0.000003 0.000000 0.001785 0.002263 0.000055 6 H 0.000918 0.000062 -0.000010 0.000950 0.000058 -0.000059 7 C 5.195556 0.399805 0.396010 0.000000 0.000000 0.000000 8 H 0.399805 0.469531 -0.021668 0.000000 0.000000 0.000000 9 H 0.396010 -0.021668 0.466151 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 5.195556 0.399805 0.396010 11 H 0.000000 0.000000 0.000000 0.399805 0.469531 -0.021668 12 H 0.000000 0.000000 0.000000 0.396010 -0.021668 0.466151 13 C 0.544571 -0.054808 -0.051141 -0.000055 -0.000001 0.000001 14 H -0.040980 0.002310 -0.002115 0.000002 0.000000 0.000000 15 C -0.000055 -0.000001 0.000001 0.544571 -0.054808 -0.051141 16 H 0.000002 0.000000 0.000000 -0.040980 0.002310 -0.002115 13 14 15 16 1 C 0.273842 -0.040147 -0.082180 -0.000137 2 H -0.045509 -0.000553 0.000959 0.000209 3 H -0.049643 0.002211 -0.000107 0.001403 4 C -0.082180 -0.000137 0.273842 -0.040147 5 H -0.000107 0.001403 -0.049643 0.002211 6 H 0.000959 0.000209 -0.045509 -0.000553 7 C 0.544571 -0.040980 -0.000055 0.000002 8 H -0.054808 0.002310 -0.000001 0.000000 9 H -0.051141 -0.002115 0.000001 0.000000 10 C -0.000055 0.000002 0.544571 -0.040980 11 H -0.000001 0.000000 -0.054808 0.002310 12 H 0.000001 0.000000 -0.051141 -0.002115 13 C 5.268853 0.398238 0.004460 -0.000032 14 H 0.398238 0.459301 -0.000032 0.000000 15 C 0.004460 -0.000032 5.268853 0.398238 16 H -0.000032 0.000000 0.398238 0.459301 Mulliken charges: 1 1 C -0.451931 2 H 0.228721 3 H 0.215216 4 C -0.451931 5 H 0.215216 6 H 0.228721 7 C -0.419405 8 H 0.204339 9 H 0.210218 10 C -0.419405 11 H 0.204339 12 H 0.210218 13 C -0.207448 14 H 0.220290 15 C -0.207448 16 H 0.220290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007994 4 C -0.007994 7 C -0.004848 10 C -0.004848 13 C 0.012842 15 C 0.012842 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= 0.0380 XZ= -1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= -3.9001 XXXZ= -36.2173 YYYX= 1.7141 YYYZ= -0.1251 ZZZX= -1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= -0.6187 ZZXY= 0.2038 N-N= 2.130977080085D+02 E-N=-9.643706278891D+02 KE= 2.312831655457D+02 1\1\GINC-DYN1195-203\FOpt\RHF\3-21G\C6H10\OA1811\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\1,5 Hexadiene Optimization\\0,1\C,-2.73017 72321,-0.3882268114,0.3986585548\H,-2.6860914659,0.6621809313,0.669099 7814\H,-3.3001657077,-0.9027091136,1.164912942\C,-1.2816564069,-0.9468 24464,0.370506456\H,-0.7116679269,-0.4323421518,-0.3957479212\H,-1.325 742171,-1.9972322025,0.1000652146\C,-4.4506736263,-1.3158480467,-1.168 3585525\H,-4.9159428365,-1.8862725471,-0.3854125416\H,-4.8865115439,-1 .4048921869,-2.1452218865\C,0.4388399901,-0.0192032492,1.9375235705\H, 0.9041092342,0.5512212161,1.1545775539\H,0.8746779166,0.0698408722,2.9 143869022\C,-3.4065228386,-0.5476459657,-0.9407279319\H,-2.9674778225, 0.0093185602,-1.7511563596\C,-0.6053108043,-0.7874053191,1.709892946\H ,-1.044355828,-1.3443698415,2.520321372\\Version=EM64M-G09RevD.01\Stat e=1-A\HF=-231.6925353\RMSD=3.305e-09\RMSF=1.891e-05\Dipole=0.,0.,0.\Qu adrupole=-0.7175322,-0.5663852,1.2839174,2.0380534,-0.1196941,-0.95064 23\PG=C01 [X(C6H10)]\\@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 54.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 13:32:50 2013.