Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 608. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\anti1 3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85201 -0.33861 0.21313 C 1.7618 -0.00408 -0.51905 C -2.67256 -0.50875 0.82563 C -2.05934 0.37742 0.0039 H -3.58485 -0.24065 1.31628 H -2.24443 -1.47653 0.98377 H -2.48747 1.3452 -0.15424 C -0.74632 -0.00845 -0.70228 C 0.44878 0.38179 0.18713 H -0.73178 -1.06413 -0.87619 H -0.67894 0.50797 -1.63698 H 0.43423 1.43746 0.36104 H 0.3814 -0.13463 1.12183 H 2.8005 -0.33463 1.28189 H 1.81331 -0.00805 -1.5878 H 3.7643 -0.60672 -0.27752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,14) 1.07 estimate D2E/DX2 ! ! R3 R(1,16) 1.07 estimate D2E/DX2 ! ! R4 R(2,9) 1.54 estimate D2E/DX2 ! ! R5 R(2,15) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,5) 1.07 estimate D2E/DX2 ! ! R8 R(3,6) 1.07 estimate D2E/DX2 ! ! R9 R(4,7) 1.07 estimate D2E/DX2 ! ! R10 R(4,8) 1.54 estimate D2E/DX2 ! ! R11 R(8,9) 1.54 estimate D2E/DX2 ! ! R12 R(8,10) 1.07 estimate D2E/DX2 ! ! R13 R(8,11) 1.07 estimate D2E/DX2 ! ! R14 R(9,12) 1.07 estimate D2E/DX2 ! ! R15 R(9,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,16) 120.0 estimate D2E/DX2 ! ! A3 A(14,1,16) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.0 estimate D2E/DX2 ! ! A6 A(9,2,15) 120.0 estimate D2E/DX2 ! ! A7 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A8 A(4,3,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,3,6) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,7) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,4,8) 120.0 estimate D2E/DX2 ! ! A13 A(4,8,9) 109.4712 estimate D2E/DX2 ! ! A14 A(4,8,10) 109.4712 estimate D2E/DX2 ! ! A15 A(4,8,11) 109.4712 estimate D2E/DX2 ! ! A16 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A19 A(2,9,8) 109.4712 estimate D2E/DX2 ! ! A20 A(2,9,12) 109.4712 estimate D2E/DX2 ! ! A21 A(2,9,13) 109.4712 estimate D2E/DX2 ! ! A22 A(8,9,12) 109.4712 estimate D2E/DX2 ! ! A23 A(8,9,13) 109.4712 estimate D2E/DX2 ! ! A24 A(12,9,13) 109.4712 estimate D2E/DX2 ! ! D1 D(14,1,2,9) -0.0001 estimate D2E/DX2 ! ! D2 D(14,1,2,15) 179.9999 estimate D2E/DX2 ! ! D3 D(16,1,2,9) 180.0 estimate D2E/DX2 ! ! D4 D(16,1,2,15) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,9,8) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,9,12) 90.0 estimate D2E/DX2 ! ! D7 D(1,2,9,13) -30.0 estimate D2E/DX2 ! ! D8 D(15,2,9,8) 30.0 estimate D2E/DX2 ! ! D9 D(15,2,9,12) -90.0 estimate D2E/DX2 ! ! D10 D(15,2,9,13) 150.0 estimate D2E/DX2 ! ! D11 D(5,3,4,7) 0.0001 estimate D2E/DX2 ! ! D12 D(5,3,4,8) -179.9999 estimate D2E/DX2 ! ! D13 D(6,3,4,7) -180.0 estimate D2E/DX2 ! ! D14 D(6,3,4,8) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,8,9) -90.0 estimate D2E/DX2 ! ! D16 D(3,4,8,10) 30.0 estimate D2E/DX2 ! ! D17 D(3,4,8,11) 150.0 estimate D2E/DX2 ! ! D18 D(7,4,8,9) 90.0 estimate D2E/DX2 ! ! D19 D(7,4,8,10) -150.0 estimate D2E/DX2 ! ! D20 D(7,4,8,11) -30.0 estimate D2E/DX2 ! ! D21 D(4,8,9,2) 180.0 estimate D2E/DX2 ! ! D22 D(4,8,9,12) -60.0 estimate D2E/DX2 ! ! D23 D(4,8,9,13) 60.0 estimate D2E/DX2 ! ! D24 D(10,8,9,2) 60.0 estimate D2E/DX2 ! ! D25 D(10,8,9,12) -180.0 estimate D2E/DX2 ! ! D26 D(10,8,9,13) -60.0 estimate D2E/DX2 ! ! D27 D(11,8,9,2) -60.0 estimate D2E/DX2 ! ! D28 D(11,8,9,12) 60.0 estimate D2E/DX2 ! ! D29 D(11,8,9,13) -180.0 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 2.852010 -0.338610 0.213135 2 6 0 1.761798 -0.004079 -0.519050 3 6 0 -2.672560 -0.508754 0.825625 4 6 0 -2.059343 0.377415 0.003898 5 1 0 -3.584854 -0.240651 1.316279 6 1 0 -2.244434 -1.476535 0.983767 7 1 0 -2.487469 1.345196 -0.154243 8 6 0 -0.746323 -0.008455 -0.702277 9 6 0 0.448779 0.381791 0.187126 10 1 0 -0.731776 -1.064126 -0.876192 11 1 0 -0.678941 0.507967 -1.636979 12 1 0 0.434232 1.437463 0.361041 13 1 0 0.381396 -0.134631 1.121828 14 1 0 2.800496 -0.334634 1.281887 15 1 0 1.813313 -0.008053 -1.587801 16 1 0 3.764303 -0.606715 -0.277520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 5.561023 4.661157 0.000000 4 C 4.967682 3.875582 1.355200 0.000000 5 H 6.531442 5.657834 1.070000 2.105120 0.000000 6 H 5.278493 4.525095 1.070000 2.105120 1.853294 7 H 5.610723 4.473243 2.105120 1.070000 2.425200 8 C 3.727598 2.514809 2.509019 1.540000 3.490808 9 C 2.509019 1.540000 3.308098 2.514809 4.234692 10 H 3.815302 2.732978 2.640315 2.148263 3.691218 11 H 4.075197 2.732978 3.327561 2.148263 4.210284 12 H 3.003658 2.148263 3.695370 2.732978 4.458878 13 H 2.640315 2.148263 3.091012 2.732978 3.972429 14 H 1.070000 2.105120 5.494801 5.075264 6.386134 15 H 2.105120 1.070000 5.118436 4.204707 6.134166 16 H 1.070000 2.105120 6.531442 5.912914 7.528898 6 7 8 9 10 6 H 0.000000 7 H 3.052261 0.000000 8 C 2.691159 2.272510 0.000000 9 C 3.367700 3.109057 1.540000 0.000000 10 H 2.432624 3.067328 1.070000 2.148263 0.000000 11 H 3.641061 2.483995 1.070000 2.148263 1.747303 12 H 4.006796 2.968226 2.148263 1.070000 3.024610 13 H 2.952076 3.471114 2.148263 1.070000 2.468846 14 H 5.181132 5.731219 4.077159 2.691159 4.203143 15 H 5.023416 4.731078 2.708485 2.272510 2.845902 16 H 6.200995 6.550558 4.569911 3.490808 4.558767 11 12 13 14 15 11 H 0.000000 12 H 2.468846 0.000000 13 H 3.024610 1.747303 0.000000 14 H 4.619117 3.096367 2.432625 0.000000 15 H 2.545589 2.790944 3.067328 3.052261 0.000000 16 H 4.778395 3.959267 3.691218 1.853294 2.425200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.890595 0.541812 -0.052490 2 6 0 -1.868534 -0.346263 -0.109764 3 6 0 2.664257 0.733299 -0.231143 4 6 0 1.989248 -0.333796 0.261035 5 1 0 3.621451 0.992583 0.170668 6 1 0 2.240018 1.316540 -1.021555 7 1 0 2.413487 -0.917037 1.051447 8 6 0 0.611606 -0.706972 -0.317274 9 6 0 -0.490892 0.026913 0.468545 10 1 0 0.567269 -0.419454 -1.346967 11 1 0 0.464771 -1.763681 -0.235384 12 1 0 -0.446555 -0.260605 1.498238 13 1 0 -0.344057 1.083622 0.386655 14 1 0 -2.740373 1.502277 0.394545 15 1 0 -2.018758 -1.306729 -0.556797 16 1 0 -3.847788 0.282528 -0.454302 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5841499 1.4586865 1.3853682 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 212.7185228742 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= 9.43D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4722551. 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) = -231.681659103 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 -- -11.17789 -11.17655 -11.16579 -11.16497 -11.16064 Alpha occ. eigenvalues -- -11.15924 -1.09406 -1.04115 -0.96926 -0.85954 Alpha occ. eigenvalues -- -0.76471 -0.75563 -0.65769 -0.63193 -0.60473 Alpha occ. eigenvalues -- -0.58288 -0.55136 -0.51977 -0.50551 -0.49357 Alpha occ. eigenvalues -- -0.45916 -0.35928 -0.34559 Alpha virt. eigenvalues -- 0.17827 0.17972 0.28140 0.29775 0.30410 Alpha virt. eigenvalues -- 0.31503 0.33110 0.35915 0.36211 0.37217 Alpha virt. eigenvalues -- 0.38956 0.39626 0.45351 0.48935 0.51672 Alpha virt. eigenvalues -- 0.56689 0.57891 0.87098 0.89806 0.95067 Alpha virt. eigenvalues -- 0.96020 0.98375 0.98723 1.01594 1.03626 Alpha virt. eigenvalues -- 1.07834 1.08450 1.09972 1.10524 1.14187 Alpha virt. eigenvalues -- 1.17997 1.19689 1.30434 1.31279 1.34790 Alpha virt. eigenvalues -- 1.36767 1.38034 1.39063 1.40392 1.43188 Alpha virt. eigenvalues -- 1.46037 1.48325 1.62296 1.65235 1.67812 Alpha virt. eigenvalues -- 1.74571 1.78946 1.99963 2.09789 2.22949 Alpha virt. eigenvalues -- 2.55004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.214032 0.538818 -0.000001 -0.000083 0.000000 0.000000 2 C 0.538818 5.296269 -0.000016 0.005152 0.000001 -0.000009 3 C -0.000001 -0.000016 5.223814 0.527474 0.394131 0.400233 4 C -0.000083 0.005152 0.527474 5.291941 -0.050365 -0.054204 5 H 0.000000 0.000001 0.394131 -0.050365 0.462772 -0.018842 6 H 0.000000 -0.000009 0.400233 -0.054204 -0.018842 0.462560 7 H 0.000000 -0.000039 -0.039437 0.399552 -0.001320 0.001972 8 C 0.002976 -0.080282 -0.091023 0.283508 0.002508 -0.001889 9 C -0.083557 0.265628 -0.000113 -0.089877 -0.000052 0.000276 10 H 0.000154 0.000229 -0.000174 -0.043122 0.000046 0.001504 11 H 0.000056 -0.000935 0.002642 -0.042491 -0.000053 0.000056 12 H -0.001319 -0.046733 0.000352 0.000069 -0.000002 0.000004 13 H -0.000200 -0.044287 0.002509 -0.000557 -0.000016 0.000353 14 H 0.400202 -0.054072 0.000000 -0.000001 0.000000 0.000000 15 H -0.038811 0.397852 0.000000 -0.000005 0.000000 0.000000 16 H 0.393769 -0.051075 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.002976 -0.083557 0.000154 0.000056 -0.001319 2 C -0.000039 -0.080282 0.265628 0.000229 -0.000935 -0.046733 3 C -0.039437 -0.091023 -0.000113 -0.000174 0.002642 0.000352 4 C 0.399552 0.283508 -0.089877 -0.043122 -0.042491 0.000069 5 H -0.001320 0.002508 -0.000052 0.000046 -0.000053 -0.000002 6 H 0.001972 -0.001889 0.000276 0.001504 0.000056 0.000004 7 H 0.444393 -0.030872 0.001058 0.001566 -0.001246 0.000381 8 C -0.030872 5.457923 0.232141 0.392051 0.387316 -0.047074 9 C 0.001058 0.232141 5.460598 -0.045451 -0.047203 0.384160 10 H 0.001566 0.392051 -0.045451 0.480946 -0.022526 0.003128 11 H -0.001246 0.387316 -0.047203 -0.022526 0.502607 -0.001351 12 H 0.000381 -0.047074 0.384160 0.003128 -0.001351 0.496566 13 H 0.000080 -0.043245 0.389826 -0.001105 0.003102 -0.021206 14 H 0.000000 0.000020 -0.001490 0.000008 0.000001 0.000265 15 H 0.000000 -0.002087 -0.032535 0.000551 0.001786 0.001131 16 H 0.000000 -0.000072 0.002622 -0.000003 0.000001 -0.000060 13 14 15 16 1 C -0.000200 0.400202 -0.038811 0.393769 2 C -0.044287 -0.054072 0.397852 -0.051075 3 C 0.002509 0.000000 0.000000 0.000000 4 C -0.000557 -0.000001 -0.000005 0.000000 5 H -0.000016 0.000000 0.000000 0.000000 6 H 0.000353 0.000000 0.000000 0.000000 7 H 0.000080 0.000000 0.000000 0.000000 8 C -0.043245 0.000020 -0.002087 -0.000072 9 C 0.389826 -0.001490 -0.032535 0.002622 10 H -0.001105 0.000008 0.000551 -0.000003 11 H 0.003102 0.000001 0.001786 0.000001 12 H -0.021206 0.000265 0.001131 -0.000060 13 H 0.478562 0.001569 0.001706 0.000064 14 H 0.001569 0.462621 0.001982 -0.018981 15 H 0.001706 0.001982 0.447372 -0.001310 16 H 0.000064 -0.018981 -0.001310 0.465504 Mulliken charges: 1 1 C -0.426037 2 C -0.226500 3 C -0.420391 4 C -0.226991 5 H 0.211194 6 H 0.207987 7 H 0.223911 8 C -0.461900 9 C -0.436031 10 H 0.232199 11 H 0.218239 12 H 0.231689 13 H 0.232845 14 H 0.207875 15 H 0.222369 16 H 0.209543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008619 2 C -0.004132 3 C -0.001211 4 C -0.003080 8 C -0.011462 9 C 0.028503 Electronic spatial extent (au): = 885.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0666 Y= -0.2232 Z= 0.1106 Tot= 0.2578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5689 YY= -37.6338 ZZ= -40.0895 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4716 YY= 1.4636 ZZ= -0.9921 XY= 0.4211 XZ= 1.8324 YZ= -0.4060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7258 YYY= -0.5975 ZZZ= 0.6205 XYY= -1.5215 XXY= 4.0057 XXZ= 1.3828 XZZ= 2.7330 YZZ= -0.8456 YYZ= -0.1501 XYZ= -5.6816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -972.1106 YYYY= -134.5242 ZZZZ= -83.5425 XXXY= 11.2876 XXXZ= 38.3795 YYYX= -1.4517 YYYZ= 0.2450 ZZZX= 0.6650 ZZZY= -2.4101 XXYY= -186.1817 XXZZ= -193.0819 YYZZ= -37.0766 XXYZ= 0.2746 YYXZ= -0.9341 ZZXY= 0.5778 N-N= 2.127185228742D+02 E-N=-9.635235406338D+02 KE= 2.311249775416D+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 -0.039200341 0.011287398 -0.036094657 2 6 0.033276376 -0.008536006 0.049440469 3 6 0.019199207 0.040412251 -0.031271636 4 6 -0.010940987 -0.048474735 0.021277603 5 1 -0.001270964 -0.003912248 0.004206279 6 1 -0.003179852 -0.003684705 0.002265662 7 1 0.002083975 0.003714968 -0.001606837 8 6 -0.019338753 0.016969545 0.021059435 9 6 0.013537241 -0.010053689 -0.030368042 10 1 -0.000124909 -0.008644071 -0.002813097 11 1 0.001725821 0.003017399 -0.010218927 12 1 -0.000928489 0.010682168 0.003039971 13 1 -0.000319726 -0.002058539 0.008045450 14 1 0.004292038 -0.001845814 0.002349898 15 1 -0.003133626 0.002045650 -0.003115105 16 1 0.004322991 -0.000919572 0.003803535 ------------------------------------------------------------------- Cartesian Forces: Max 0.049440469 RMS 0.017892630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043168878 RMS 0.008919750 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=-1.41967366D-02 EMin= 2.36824064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05276596 RMS(Int)= 0.00149456 Iteration 2 RMS(Cart)= 0.00205175 RMS(Int)= 0.00012063 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00012062 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04289 0.00000 -0.07748 -0.07748 2.48348 R2 2.02201 0.00213 0.00000 0.00552 0.00552 2.02753 R3 2.02201 0.00217 0.00000 0.00562 0.00562 2.02763 R4 2.91018 -0.00840 0.00000 -0.02806 -0.02806 2.88212 R5 2.02201 0.00295 0.00000 0.00764 0.00764 2.02965 R6 2.56096 -0.04317 0.00000 -0.07799 -0.07799 2.48296 R7 2.02201 0.00203 0.00000 0.00526 0.00526 2.02726 R8 2.02201 0.00240 0.00000 0.00620 0.00620 2.02820 R9 2.02201 0.00276 0.00000 0.00715 0.00715 2.02916 R10 2.91018 -0.01037 0.00000 -0.03463 -0.03463 2.87555 R11 2.91018 0.00767 0.00000 0.02563 0.02563 2.93580 R12 2.02201 0.00898 0.00000 0.02324 0.02324 2.04525 R13 2.02201 0.01049 0.00000 0.02715 0.02715 2.04915 R14 2.02201 0.01105 0.00000 0.02858 0.02858 2.05059 R15 2.02201 0.00804 0.00000 0.02081 0.02081 2.04281 A1 2.09440 0.00276 0.00000 0.01586 0.01585 2.11025 A2 2.09440 0.00408 0.00000 0.02339 0.02339 2.11779 A3 2.09440 -0.00684 0.00000 -0.03925 -0.03925 2.05515 A4 2.09440 0.01536 0.00000 0.06559 0.06559 2.15998 A5 2.09440 -0.00391 0.00000 -0.01113 -0.01113 2.08326 A6 2.09440 -0.01145 0.00000 -0.05446 -0.05446 2.03994 A7 2.09440 0.00413 0.00000 0.02373 0.02373 2.11812 A8 2.09440 0.00263 0.00000 0.01511 0.01511 2.10950 A9 2.09440 -0.00676 0.00000 -0.03883 -0.03883 2.05556 A10 2.09440 -0.00297 0.00000 -0.00758 -0.00777 2.08663 A11 2.09440 0.01286 0.00000 0.05491 0.05474 2.14913 A12 2.09440 -0.00989 0.00000 -0.04732 -0.04748 2.04691 A13 1.91063 0.00689 0.00000 0.03502 0.03488 1.94551 A14 1.91063 -0.00244 0.00000 -0.00766 -0.00787 1.90276 A15 1.91063 -0.00089 0.00000 0.00288 0.00289 1.91353 A16 1.91063 -0.00072 0.00000 0.00181 0.00168 1.91231 A17 1.91063 -0.00266 0.00000 -0.01293 -0.01310 1.89753 A18 1.91063 -0.00018 0.00000 -0.01912 -0.01920 1.89143 A19 1.91063 0.01092 0.00000 0.05339 0.05319 1.96382 A20 1.91063 -0.00277 0.00000 -0.00448 -0.00480 1.90584 A21 1.91063 -0.00312 0.00000 -0.01040 -0.01046 1.90017 A22 1.91063 -0.00259 0.00000 -0.00657 -0.00693 1.90370 A23 1.91063 -0.00288 0.00000 -0.01164 -0.01176 1.89887 A24 1.91063 0.00043 0.00000 -0.02030 -0.02054 1.89009 D1 0.00000 0.00049 0.00000 0.01264 0.01267 0.01267 D2 3.14159 0.00040 0.00000 0.00922 0.00919 -3.13240 D3 3.14159 0.00039 0.00000 0.01023 0.01026 -3.13134 D4 0.00000 0.00030 0.00000 0.00681 0.00678 0.00678 D5 -2.61799 0.00093 0.00000 0.04930 0.04938 -2.56861 D6 1.57080 -0.00089 0.00000 0.02740 0.02737 1.59817 D7 -0.52360 0.00219 0.00000 0.06137 0.06137 -0.46223 D8 0.52360 0.00103 0.00000 0.05273 0.05277 0.57637 D9 -1.57080 -0.00080 0.00000 0.03082 0.03076 -1.54003 D10 2.61799 0.00228 0.00000 0.06480 0.06476 2.68276 D11 0.00000 -0.00059 0.00000 -0.00807 -0.00785 -0.00785 D12 -3.14159 -0.00151 0.00000 -0.04306 -0.04328 3.09831 D13 -3.14159 -0.00061 0.00000 -0.00856 -0.00834 3.13326 D14 0.00000 -0.00153 0.00000 -0.04355 -0.04377 -0.04377 D15 -1.57080 -0.00064 0.00000 -0.02383 -0.02389 -1.59469 D16 0.52360 0.00121 0.00000 -0.00486 -0.00502 0.51858 D17 2.61799 -0.00105 0.00000 -0.03120 -0.03143 2.58656 D18 1.57080 -0.00156 0.00000 -0.05881 -0.05857 1.51222 D19 -2.61799 0.00029 0.00000 -0.03985 -0.03970 -2.65770 D20 -0.52360 -0.00197 0.00000 -0.06619 -0.06612 -0.58971 D21 3.14159 -0.00041 0.00000 -0.00318 -0.00313 3.13846 D22 -1.04720 0.00130 0.00000 0.02001 0.02010 -1.02710 D23 1.04720 -0.00152 0.00000 -0.01601 -0.01587 1.03133 D24 1.04720 -0.00120 0.00000 -0.01634 -0.01642 1.03078 D25 3.14159 0.00051 0.00000 0.00684 0.00681 -3.13479 D26 -1.04720 -0.00231 0.00000 -0.02917 -0.02916 -1.07636 D27 -1.04720 0.00109 0.00000 0.01388 0.01378 -1.03342 D28 1.04720 0.00280 0.00000 0.03706 0.03701 1.08420 D29 3.14159 -0.00002 0.00000 0.00105 0.00104 -3.14055 Item Value Threshold Converged? Maximum Force 0.043169 0.000450 NO RMS Force 0.008920 0.000300 NO Maximum Displacement 0.214110 0.001800 NO RMS Displacement 0.052517 0.001200 NO Predicted change in Energy=-7.623857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871460 -0.328790 0.186479 2 6 0 1.792944 0.018028 -0.479585 3 6 0 -2.715333 -0.488107 0.804084 4 6 0 -2.067946 0.331449 0.006823 5 1 0 -3.615987 -0.186538 1.302823 6 1 0 -2.357736 -1.485190 0.976941 7 1 0 -2.448784 1.321952 -0.157118 8 6 0 -0.759036 -0.034615 -0.677461 9 6 0 0.467099 0.378194 0.182615 10 1 0 -0.737804 -1.102906 -0.849730 11 1 0 -0.696336 0.467522 -1.636510 12 1 0 0.434197 1.448842 0.356179 13 1 0 0.406377 -0.122578 1.138713 14 1 0 2.862886 -0.386312 1.257823 15 1 0 1.826994 0.059350 -1.552293 16 1 0 3.787632 -0.565712 -0.319258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314199 0.000000 3 C 5.623083 4.714716 0.000000 4 C 4.986574 3.904011 1.313928 0.000000 5 H 6.584332 5.698716 1.072782 2.084312 0.000000 6 H 5.413555 4.648579 1.073279 2.079731 1.837360 7 H 5.581040 4.449322 2.066706 1.073784 2.401944 8 C 3.743451 2.560182 2.495542 1.521674 3.479479 9 C 2.506150 1.525154 3.356274 2.541563 4.271461 10 H 3.834028 2.792524 2.650226 2.135494 3.709063 11 H 4.084919 2.781553 3.308485 2.144848 4.194262 12 H 3.021427 2.142877 3.724504 2.762487 4.469294 13 H 2.650642 2.135703 3.160801 2.758549 4.026219 14 H 1.072921 2.080109 5.597568 5.137440 6.482109 15 H 2.065160 1.074043 5.146354 4.204217 6.151276 16 H 1.072974 2.084523 6.599733 5.932876 7.588708 6 7 8 9 10 6 H 0.000000 7 H 3.028932 0.000000 8 C 2.719753 2.228515 0.000000 9 C 3.476039 3.083581 1.553560 0.000000 10 H 2.471245 3.047475 1.082300 2.170527 0.000000 11 H 3.661074 2.447391 1.084365 2.161198 1.756982 12 H 4.097411 2.931067 2.166301 1.085124 3.056014 13 H 3.085969 3.452216 2.159725 1.081011 2.494815 14 H 5.342408 5.756220 4.121569 2.735020 4.233233 15 H 5.127826 4.671505 2.731614 2.227303 2.902176 16 H 6.347529 6.517856 4.591575 3.488377 4.587979 11 12 13 14 15 11 H 0.000000 12 H 2.492368 0.000000 13 H 3.044020 1.755703 0.000000 14 H 4.666289 3.174788 2.473495 0.000000 15 H 2.557517 2.740955 3.048403 3.027943 0.000000 16 H 4.786303 3.969908 3.708764 1.836987 2.398995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910843 0.516230 -0.071168 2 6 0 -1.895134 -0.317649 -0.081297 3 6 0 2.707760 0.695404 -0.206346 4 6 0 1.996066 -0.317200 0.234712 5 1 0 3.652142 0.948410 0.235234 6 1 0 2.360580 1.297727 -1.024027 7 1 0 2.367157 -0.910560 1.049100 8 6 0 0.627793 -0.678454 -0.324588 9 6 0 -0.512048 0.024743 0.462702 10 1 0 0.583648 -0.385407 -1.365525 11 1 0 0.481432 -1.751245 -0.265060 12 1 0 -0.456148 -0.269052 1.505800 13 1 0 -0.367917 1.094452 0.403272 14 1 0 -2.805111 1.508813 0.322226 15 1 0 -2.026470 -1.302650 -0.488842 16 1 0 -3.870873 0.231070 -0.456264 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2416302 1.4293756 1.3651042 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 213.0360068895 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti1 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000340 0.001661 0.000782 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722446. 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) = -231.689340160 A.U. after 11 cycles NFock= 11 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 -0.000624345 -0.000901810 -0.001141331 2 6 -0.006275839 0.001093160 0.002308437 3 6 -0.001218673 0.000750116 -0.000433397 4 6 0.006520357 -0.000742230 -0.001594749 5 1 -0.000594728 -0.002254625 0.000783915 6 1 -0.001821920 -0.001542796 0.001997463 7 1 0.001556366 0.002149608 -0.000522016 8 6 -0.003552944 0.003623082 0.002803994 9 6 0.003422207 -0.002977625 -0.006147237 10 1 0.002026279 -0.000956199 -0.000750900 11 1 0.000100563 -0.001171733 -0.001293278 12 1 -0.001101088 0.000711574 0.000319978 13 1 -0.001036772 0.001489045 0.002444367 14 1 0.002807975 -0.001044485 0.001246654 15 1 -0.001295319 0.001894930 -0.001929537 16 1 0.001087883 -0.000120013 0.001907635 ------------------------------------------------------------------- Cartesian Forces: Max 0.006520357 RMS 0.002306613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005116603 RMS 0.001810478 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.68D-03 DEPred=-7.62D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 5.0454D-01 8.1490D-01 Trust test= 1.01D+00 RLast= 2.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01253 Eigenvalues --- 0.02679 0.02681 0.02681 0.02705 0.04005 Eigenvalues --- 0.04104 0.05299 0.05348 0.08994 0.09164 Eigenvalues --- 0.12650 0.12732 0.14531 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16025 0.20828 0.21992 Eigenvalues --- 0.22001 0.22957 0.27720 0.28519 0.28884 Eigenvalues --- 0.36695 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37395 Eigenvalues --- 0.53922 0.62244 RFO step: Lambda=-2.34616706D-03 EMin= 2.34265118D-03 Quartic linear search produced a step of 0.06143. Iteration 1 RMS(Cart)= 0.09123477 RMS(Int)= 0.00299173 Iteration 2 RMS(Cart)= 0.00417538 RMS(Int)= 0.00003298 Iteration 3 RMS(Cart)= 0.00000574 RMS(Int)= 0.00003276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48348 0.00425 -0.00476 0.00606 0.00130 2.48478 R2 2.02753 0.00128 0.00034 0.00372 0.00406 2.03158 R3 2.02763 0.00006 0.00035 0.00031 0.00065 2.02828 R4 2.88212 -0.00499 -0.00172 -0.01889 -0.02061 2.86151 R5 2.02965 0.00196 0.00047 0.00568 0.00615 2.03579 R6 2.48296 0.00512 -0.00479 0.00772 0.00293 2.48589 R7 2.02726 0.00023 0.00032 0.00078 0.00111 2.02837 R8 2.02820 0.00115 0.00038 0.00337 0.00375 2.03196 R9 2.02916 0.00151 0.00044 0.00441 0.00485 2.03401 R10 2.87555 -0.00411 -0.00213 -0.01584 -0.01797 2.85758 R11 2.93580 -0.00289 0.00157 -0.00987 -0.00830 2.92751 R12 2.04525 0.00110 0.00143 0.00370 0.00513 2.05038 R13 2.04915 0.00061 0.00167 0.00242 0.00408 2.05324 R14 2.05059 0.00079 0.00176 0.00296 0.00471 2.05530 R15 2.04281 0.00153 0.00128 0.00483 0.00611 2.04892 A1 2.11025 0.00255 0.00097 0.01679 0.01777 2.12801 A2 2.11779 0.00093 0.00144 0.00652 0.00796 2.12575 A3 2.05515 -0.00349 -0.00241 -0.02331 -0.02572 2.02942 A4 2.15998 0.00250 0.00403 0.01332 0.01732 2.17730 A5 2.08326 0.00060 -0.00068 0.00568 0.00497 2.08823 A6 2.03994 -0.00309 -0.00335 -0.01903 -0.02240 2.01754 A7 2.11812 0.00130 0.00146 0.00887 0.01031 2.12843 A8 2.10950 0.00228 0.00093 0.01505 0.01596 2.12546 A9 2.05556 -0.00358 -0.00239 -0.02392 -0.02633 2.02923 A10 2.08663 0.00035 -0.00048 0.00510 0.00458 2.09121 A11 2.14913 0.00329 0.00336 0.01692 0.02024 2.16937 A12 2.04691 -0.00363 -0.00292 -0.02150 -0.02446 2.02245 A13 1.94551 -0.00231 0.00214 -0.00841 -0.00626 1.93925 A14 1.90276 0.00215 -0.00048 0.01998 0.01948 1.92225 A15 1.91353 0.00069 0.00018 0.00356 0.00372 1.91724 A16 1.91231 -0.00031 0.00010 -0.00450 -0.00440 1.90791 A17 1.89753 0.00073 -0.00080 -0.00065 -0.00147 1.89606 A18 1.89143 -0.00092 -0.00118 -0.01022 -0.01147 1.87996 A19 1.96382 -0.00235 0.00327 -0.00777 -0.00453 1.95928 A20 1.90584 0.00094 -0.00029 0.00318 0.00284 1.90867 A21 1.90017 0.00194 -0.00064 0.02049 0.01982 1.91999 A22 1.90370 0.00030 -0.00043 -0.00572 -0.00618 1.89752 A23 1.89887 0.00025 -0.00072 0.00188 0.00111 1.89998 A24 1.89009 -0.00105 -0.00126 -0.01235 -0.01367 1.87642 D1 0.01267 0.00024 0.00078 0.01139 0.01222 0.02489 D2 -3.13240 0.00004 0.00056 -0.00199 -0.00148 -3.13388 D3 -3.13134 0.00035 0.00063 0.01547 0.01616 -3.11518 D4 0.00678 0.00015 0.00042 0.00210 0.00246 0.00924 D5 -2.56861 0.00049 0.00303 0.14879 0.15184 -2.41677 D6 1.59817 0.00100 0.00168 0.15894 0.16067 1.75884 D7 -0.46223 0.00061 0.00377 0.16018 0.16400 -0.29823 D8 0.57637 0.00067 0.00324 0.16181 0.16500 0.74137 D9 -1.54003 0.00119 0.00189 0.17197 0.17383 -1.36621 D10 2.68276 0.00080 0.00398 0.17321 0.17715 2.85991 D11 -0.00785 0.00031 -0.00048 0.00592 0.00538 -0.00246 D12 3.09831 0.00048 -0.00266 0.02327 0.02067 3.11898 D13 3.13326 -0.00003 -0.00051 -0.00623 -0.00680 3.12645 D14 -0.04377 0.00014 -0.00269 0.01111 0.00848 -0.03529 D15 -1.59469 -0.00069 -0.00147 -0.15060 -0.15202 -1.74671 D16 0.51858 -0.00113 -0.00031 -0.14828 -0.14856 0.37001 D17 2.58656 -0.00057 -0.00193 -0.14673 -0.14861 2.43795 D18 1.51222 -0.00045 -0.00360 -0.13314 -0.13678 1.37545 D19 -2.65770 -0.00089 -0.00244 -0.13082 -0.13331 -2.79101 D20 -0.58971 -0.00033 -0.00406 -0.12928 -0.13336 -0.72308 D21 3.13846 0.00086 -0.00019 0.03150 0.03130 -3.11342 D22 -1.02710 0.00071 0.00123 0.02644 0.02768 -0.99943 D23 1.03133 -0.00024 -0.00097 0.00942 0.00846 1.03979 D24 1.03078 -0.00013 -0.00101 0.01489 0.01388 1.04465 D25 -3.13479 -0.00027 0.00042 0.00983 0.01025 -3.12453 D26 -1.07636 -0.00123 -0.00179 -0.00719 -0.00896 -1.08532 D27 -1.03342 0.00074 0.00085 0.03020 0.03103 -1.00239 D28 1.08420 0.00059 0.00227 0.02514 0.02740 1.11161 D29 -3.14055 -0.00036 0.00006 0.00812 0.00819 -3.13236 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.299073 0.001800 NO RMS Displacement 0.091765 0.001200 NO Predicted change in Energy=-1.602981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864974 -0.355694 0.154787 2 6 0 1.796767 0.075502 -0.479193 3 6 0 -2.764399 -0.495417 0.777713 4 6 0 -2.037397 0.311376 0.035397 5 1 0 -3.672145 -0.169907 1.249049 6 1 0 -2.487441 -1.522188 0.936551 7 1 0 -2.351704 1.329939 -0.113834 8 6 0 -0.737507 -0.082333 -0.629377 9 6 0 0.480470 0.422088 0.184268 10 1 0 -0.680660 -1.161277 -0.728887 11 1 0 -0.689333 0.344689 -1.627311 12 1 0 0.404756 1.501607 0.292976 13 1 0 0.441047 -0.009440 1.178154 14 1 0 2.868860 -0.516970 1.217682 15 1 0 1.831636 0.217613 -1.546504 16 1 0 3.782702 -0.564999 -0.360946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314887 0.000000 3 C 5.665457 4.765501 0.000000 4 C 4.948988 3.875726 1.315477 0.000000 5 H 6.630675 5.740736 1.073367 2.092125 0.000000 6 H 5.533553 4.786584 1.075265 2.092027 1.824786 7 H 5.488830 4.349358 2.072944 1.076350 2.418791 8 C 3.696960 2.543623 2.501766 1.512166 3.485434 9 C 2.508321 1.514246 3.423911 2.524693 4.327635 10 H 3.741840 2.780219 2.656159 2.143262 3.720756 11 H 4.037265 2.751606 3.285698 2.140790 4.175574 12 H 3.085666 2.137221 3.777118 2.728939 4.508786 13 H 2.653789 2.142893 3.266712 2.747999 4.116931 14 H 1.075068 2.092795 5.650455 5.114227 6.550281 15 H 2.071439 1.077295 5.199416 4.180982 6.185215 16 H 1.073319 2.090015 6.645744 5.899040 7.636945 6 7 8 9 10 6 H 0.000000 7 H 3.042427 0.000000 8 C 2.754557 2.205885 0.000000 9 C 3.626932 2.989025 1.549170 0.000000 10 H 2.483626 3.062162 1.085013 2.165437 0.000000 11 H 3.645793 2.454548 1.086526 2.157834 1.753618 12 H 4.233477 2.791601 2.159714 1.087617 3.051767 13 H 3.304969 3.355984 2.159045 1.084242 2.494346 14 H 5.457056 5.695463 4.075098 2.766620 4.099190 15 H 5.277016 4.559621 2.744373 2.205228 2.980179 16 H 6.474134 6.425169 4.553824 3.489461 4.518023 11 12 13 14 15 11 H 0.000000 12 H 2.494592 0.000000 13 H 3.045291 1.751605 0.000000 14 H 4.636506 3.316858 2.480610 0.000000 15 H 2.525463 2.658630 3.067418 3.042396 0.000000 16 H 4.736065 4.013601 3.720771 1.824686 2.413439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.900919 0.531053 -0.082129 2 6 0 -1.900189 -0.321653 -0.063185 3 6 0 2.762527 0.657538 -0.164501 4 6 0 1.965642 -0.318431 0.213569 5 1 0 3.711605 0.830499 0.306086 6 1 0 2.503515 1.319912 -0.970955 7 1 0 2.262773 -0.971660 1.015776 8 6 0 0.607480 -0.592576 -0.392141 9 6 0 -0.525775 -0.027082 0.499979 10 1 0 0.542357 -0.148115 -1.379799 11 1 0 0.461631 -1.663713 -0.501379 12 1 0 -0.440978 -0.465449 1.491722 13 1 0 -0.389025 1.043486 0.603727 14 1 0 -2.800826 1.533533 0.293086 15 1 0 -2.039261 -1.315302 -0.455468 16 1 0 -3.864393 0.263717 -0.472339 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5736407 1.4172054 1.3646394 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 213.1136098094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti1 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999310 -0.036954 0.001222 0.003588 Ang= -4.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722534. 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) = -231.691186202 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 0.001002915 -0.001571613 0.000820477 2 6 -0.002578851 0.001805519 -0.000326480 3 6 -0.001193392 -0.001066925 -0.000299774 4 6 0.000885366 -0.000064867 -0.001800208 5 1 0.000146968 0.000146900 0.000199468 6 1 0.000081353 0.000362547 0.000138979 7 1 0.000620088 0.000440558 0.001061329 8 6 -0.000548558 -0.001033414 -0.000144504 9 6 0.001397824 -0.000607072 0.000447172 10 1 0.000316761 0.000650150 0.000530895 11 1 -0.000629418 -0.000593664 0.000066390 12 1 -0.000078338 -0.000160877 -0.000503755 13 1 0.000230104 0.000935620 -0.000074567 14 1 -0.000020063 0.000180707 -0.000298530 15 1 0.000389547 0.000922403 0.000251732 16 1 -0.000022306 -0.000345971 -0.000068625 ------------------------------------------------------------------- Cartesian Forces: Max 0.002578851 RMS 0.000800979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568497 RMS 0.000469211 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.85D-03 DEPred=-1.60D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-01 DXNew= 8.4853D-01 1.6358D+00 Trust test= 1.15D+00 RLast= 5.45D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00237 0.00238 0.01262 0.01316 Eigenvalues --- 0.02681 0.02682 0.02697 0.02753 0.04005 Eigenvalues --- 0.04106 0.05354 0.05409 0.08989 0.09229 Eigenvalues --- 0.12557 0.12704 0.15887 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16246 0.20825 0.21995 Eigenvalues --- 0.22032 0.22894 0.27301 0.28530 0.29535 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37331 0.37563 Eigenvalues --- 0.53971 0.61528 RFO step: Lambda=-1.22187879D-03 EMin= 1.39883241D-03 Quartic linear search produced a step of 0.77854. Iteration 1 RMS(Cart)= 0.11164405 RMS(Int)= 0.02916994 Iteration 2 RMS(Cart)= 0.04356136 RMS(Int)= 0.00087278 Iteration 3 RMS(Cart)= 0.00124361 RMS(Int)= 0.00004408 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00004408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48478 0.00157 0.00101 0.00204 0.00305 2.48782 R2 2.03158 -0.00032 0.00316 -0.00286 0.00029 2.03188 R3 2.02828 0.00008 0.00051 0.00020 0.00071 2.02899 R4 2.86151 -0.00146 -0.01605 0.00003 -0.01602 2.84549 R5 2.03579 -0.00012 0.00478 -0.00282 0.00196 2.03775 R6 2.48589 0.00090 0.00228 -0.00055 0.00173 2.48762 R7 2.02837 0.00001 0.00086 -0.00030 0.00056 2.02893 R8 2.03196 -0.00030 0.00292 -0.00265 0.00027 2.03223 R9 2.03401 0.00009 0.00378 -0.00146 0.00231 2.03632 R10 2.85758 -0.00082 -0.01399 0.00221 -0.01178 2.84580 R11 2.92751 0.00076 -0.00646 0.00811 0.00165 2.92916 R12 2.05038 -0.00068 0.00399 -0.00434 -0.00035 2.05003 R13 2.05324 -0.00032 0.00318 -0.00236 0.00082 2.05406 R14 2.05530 -0.00020 0.00367 -0.00210 0.00157 2.05687 R15 2.04892 -0.00045 0.00475 -0.00386 0.00089 2.04981 A1 2.12801 -0.00009 0.01383 -0.00794 0.00588 2.13389 A2 2.12575 0.00007 0.00620 -0.00212 0.00406 2.12981 A3 2.02942 0.00002 -0.02003 0.01008 -0.00996 2.01946 A4 2.17730 0.00013 0.01348 -0.00467 0.00871 2.18601 A5 2.08823 -0.00014 0.00387 -0.00334 0.00042 2.08865 A6 2.01754 0.00001 -0.01744 0.00851 -0.00904 2.00849 A7 2.12843 -0.00008 0.00802 -0.00441 0.00354 2.13197 A8 2.12546 0.00001 0.01243 -0.00618 0.00617 2.13163 A9 2.02923 0.00007 -0.02050 0.01089 -0.00968 2.01955 A10 2.09121 -0.00023 0.00356 -0.00398 -0.00057 2.09063 A11 2.16937 0.00043 0.01576 -0.00427 0.01133 2.18070 A12 2.02245 -0.00020 -0.01905 0.00755 -0.01165 2.01080 A13 1.93925 0.00001 -0.00487 0.00348 -0.00139 1.93786 A14 1.92225 0.00020 0.01517 -0.00518 0.00999 1.93224 A15 1.91724 -0.00037 0.00289 -0.00770 -0.00481 1.91243 A16 1.90791 -0.00013 -0.00343 0.00191 -0.00152 1.90638 A17 1.89606 0.00030 -0.00115 0.00336 0.00221 1.89827 A18 1.87996 -0.00002 -0.00893 0.00430 -0.00467 1.87528 A19 1.95928 -0.00072 -0.00353 -0.00193 -0.00547 1.95381 A20 1.90867 -0.00002 0.00221 -0.00403 -0.00184 1.90683 A21 1.91999 0.00039 0.01543 -0.00444 0.01098 1.93098 A22 1.89752 0.00043 -0.00481 0.00585 0.00101 1.89854 A23 1.89998 0.00015 0.00086 0.00094 0.00177 1.90175 A24 1.87642 -0.00020 -0.01065 0.00402 -0.00666 1.86976 D1 0.02489 -0.00024 0.00952 -0.02643 -0.01691 0.00798 D2 -3.13388 0.00003 -0.00115 0.01021 0.00905 -3.12483 D3 -3.11518 -0.00043 0.01258 -0.03870 -0.02611 -3.14129 D4 0.00924 -0.00016 0.00191 -0.00206 -0.00015 0.00909 D5 -2.41677 0.00086 0.11822 0.18387 0.30209 -2.11468 D6 1.75884 0.00081 0.12509 0.18051 0.30561 2.06444 D7 -0.29823 0.00084 0.12768 0.18065 0.30834 0.01011 D8 0.74137 0.00061 0.12846 0.14866 0.27711 1.01848 D9 -1.36621 0.00055 0.13533 0.14530 0.28063 -1.08558 D10 2.85991 0.00058 0.13792 0.14544 0.28336 -3.13992 D11 -0.00246 -0.00008 0.00419 0.00241 0.00660 0.00413 D12 3.11898 -0.00040 0.01609 -0.04120 -0.02510 3.09388 D13 3.12645 0.00038 -0.00530 0.03299 0.02768 -3.12905 D14 -0.03529 0.00006 0.00660 -0.01062 -0.00401 -0.03930 D15 -1.74671 -0.00033 -0.11836 -0.08887 -0.20723 -1.95394 D16 0.37001 -0.00034 -0.11566 -0.08765 -0.20331 0.16670 D17 2.43795 -0.00047 -0.11570 -0.09026 -0.20595 2.23200 D18 1.37545 -0.00064 -0.10649 -0.13104 -0.23753 1.13791 D19 -2.79101 -0.00065 -0.10379 -0.12982 -0.23362 -3.02463 D20 -0.72308 -0.00078 -0.10383 -0.13242 -0.23625 -0.95932 D21 -3.11342 0.00030 0.02437 0.00854 0.03289 -3.08053 D22 -0.99943 0.00010 0.02155 0.00622 0.02777 -0.97166 D23 1.03979 0.00018 0.00659 0.01478 0.02137 1.06116 D24 1.04465 0.00013 0.01080 0.01148 0.02229 1.06694 D25 -3.12453 -0.00007 0.00798 0.00917 0.01716 -3.10737 D26 -1.08532 0.00001 -0.00698 0.01772 0.01077 -1.07455 D27 -1.00239 0.00005 0.02415 0.00335 0.02749 -0.97490 D28 1.11161 -0.00015 0.02133 0.00104 0.02237 1.13397 D29 -3.13236 -0.00007 0.00638 0.00959 0.01597 -3.11639 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.478424 0.001800 NO RMS Displacement 0.145090 0.001200 NO Predicted change in Energy=-1.482935D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.822223 -0.418275 0.110417 2 6 0 1.811768 0.185237 -0.479435 3 6 0 -2.812274 -0.523082 0.732612 4 6 0 -2.006903 0.274755 0.063495 5 1 0 -3.715390 -0.168548 1.192443 6 1 0 -2.603823 -1.570363 0.860098 7 1 0 -2.246981 1.320982 -0.031048 8 6 0 -0.698596 -0.141595 -0.555231 9 6 0 0.497716 0.520422 0.174976 10 1 0 -0.584723 -1.219933 -0.522520 11 1 0 -0.678748 0.156636 -1.600291 12 1 0 0.358439 1.599903 0.168248 13 1 0 0.495836 0.204513 1.212666 14 1 0 2.781696 -0.734551 1.137273 15 1 0 1.892040 0.470784 -1.516171 16 1 0 3.738346 -0.632296 -0.407010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316499 0.000000 3 C 5.669715 4.832447 0.000000 4 C 4.878827 3.858113 1.316391 0.000000 5 H 6.631254 5.785311 1.073665 2.095225 0.000000 6 H 5.597437 4.936996 1.075409 2.096510 1.819649 7 H 5.361143 4.238444 2.074441 1.077574 2.423191 8 C 3.593856 2.532685 2.504338 1.505934 3.486566 9 C 2.507718 1.505768 3.515095 2.519107 4.388643 10 H 3.556760 2.778404 2.650084 2.144785 3.721234 11 H 3.938762 2.731265 3.233634 2.132166 4.138394 12 H 3.185376 2.129070 3.857329 2.713269 4.557683 13 H 2.648564 2.143655 3.421029 2.754857 4.227767 14 H 1.075224 2.097741 5.612573 5.010228 6.521927 15 H 2.073995 1.078333 5.308047 4.211357 6.260081 16 H 1.073693 2.094113 6.649909 5.835410 7.637506 6 7 8 9 10 6 H 0.000000 7 H 3.046532 0.000000 8 C 2.770275 2.193490 0.000000 9 C 3.802673 2.866479 1.550043 0.000000 10 H 2.472084 3.075857 1.084827 2.164951 0.000000 11 H 3.569588 2.505510 1.086962 2.160552 1.750821 12 H 4.393659 2.627874 2.161842 1.088449 3.052571 13 H 3.589203 3.211911 2.161462 1.084713 2.491491 14 H 5.457034 5.556778 3.915175 2.778045 3.784612 15 H 5.479573 4.478830 2.830160 2.192392 3.159149 16 H 6.535185 6.307201 4.466454 3.488431 4.364354 11 12 13 14 15 11 H 0.000000 12 H 2.507290 0.000000 13 H 3.048716 1.748371 0.000000 14 H 4.501460 3.501551 2.472384 0.000000 15 H 2.591277 2.542462 3.076823 3.047144 0.000000 16 H 4.642958 4.091138 3.719875 1.819463 2.419891 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852833 0.587471 -0.034729 2 6 0 -1.919301 -0.340197 -0.068207 3 6 0 2.816782 0.619740 -0.044125 4 6 0 1.933975 -0.342008 0.124924 5 1 0 3.759023 0.627383 0.470541 6 1 0 2.637146 1.452115 -0.700925 7 1 0 2.148585 -1.152719 0.801574 8 6 0 0.572753 -0.386128 -0.517702 9 6 0 -0.547474 -0.214919 0.539848 10 1 0 0.477440 0.391407 -1.268171 11 1 0 0.437433 -1.341114 -1.018878 12 1 0 -0.424144 -0.976769 1.307373 13 1 0 -0.430568 0.748524 1.024320 14 1 0 -2.698657 1.540042 0.439554 15 1 0 -2.113636 -1.275223 -0.568967 16 1 0 -3.816033 0.442598 -0.486475 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6266580 1.4145442 1.3726438 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 213.2679405060 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= 9.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti1 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992517 -0.121985 0.000472 0.005454 Ang= -14.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722461. 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) = -231.692404596 A.U. after 12 cycles NFock= 12 Conv=0.86D-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 0.000082724 -0.001416912 0.000350627 2 6 0.001413360 -0.000546067 -0.001664126 3 6 -0.000392143 -0.000891513 0.000731897 4 6 -0.000545736 0.000655642 0.002836430 5 1 -0.000110520 0.000747031 -0.001067027 6 1 0.000787814 0.000571548 -0.000742009 7 1 -0.000682772 -0.000548090 -0.000198350 8 6 0.000585432 -0.001708813 -0.002695901 9 6 -0.000652498 0.001656823 0.003201572 10 1 -0.000337546 0.000740854 0.000703826 11 1 0.000182689 0.000058666 -0.000099688 12 1 -0.000288637 -0.000645668 -0.000651745 13 1 0.000567590 -0.000380901 -0.000722233 14 1 -0.000901440 0.001180906 -0.000116782 15 1 0.000783992 0.000201781 0.000884906 16 1 -0.000492310 0.000324712 -0.000751397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003201572 RMS 0.001051926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001608692 RMS 0.000638389 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= -1.22D-03 DEPred=-1.48D-03 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-01 DXNew= 1.4270D+00 2.7130D+00 Trust test= 8.22D-01 RLast= 9.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00173 0.00237 0.00241 0.01270 0.01457 Eigenvalues --- 0.02682 0.02689 0.02700 0.02879 0.04025 Eigenvalues --- 0.04139 0.05367 0.05434 0.08976 0.09207 Eigenvalues --- 0.12603 0.12732 0.15963 0.15996 0.16000 Eigenvalues --- 0.16003 0.16008 0.16555 0.20966 0.21986 Eigenvalues --- 0.22082 0.22864 0.27595 0.28527 0.29521 Eigenvalues --- 0.37112 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37289 0.37515 Eigenvalues --- 0.53985 0.62019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.98508449D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10395 -0.10395 Iteration 1 RMS(Cart)= 0.06085854 RMS(Int)= 0.00133824 Iteration 2 RMS(Cart)= 0.00199255 RMS(Int)= 0.00012039 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00012038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48782 -0.00128 0.00032 -0.00233 -0.00201 2.48581 R2 2.03188 -0.00042 0.00003 -0.00107 -0.00104 2.03084 R3 2.02899 -0.00012 0.00007 -0.00033 -0.00026 2.02873 R4 2.84549 0.00139 -0.00167 0.00419 0.00253 2.84802 R5 2.03775 -0.00074 0.00020 -0.00188 -0.00168 2.03608 R6 2.48762 -0.00098 0.00018 -0.00166 -0.00148 2.48613 R7 2.02893 -0.00012 0.00006 -0.00030 -0.00024 2.02870 R8 2.03223 -0.00049 0.00003 -0.00129 -0.00126 2.03097 R9 2.03632 -0.00036 0.00024 -0.00082 -0.00058 2.03574 R10 2.84580 0.00161 -0.00122 0.00523 0.00400 2.84981 R11 2.92916 0.00081 0.00017 0.00271 0.00288 2.93204 R12 2.05003 -0.00075 -0.00004 -0.00203 -0.00206 2.04796 R13 2.05406 0.00012 0.00009 0.00050 0.00059 2.05465 R14 2.05687 -0.00060 0.00016 -0.00158 -0.00142 2.05546 R15 2.04981 -0.00058 0.00009 -0.00145 -0.00136 2.04845 A1 2.13389 -0.00106 0.00061 -0.00632 -0.00576 2.12813 A2 2.12981 -0.00042 0.00042 -0.00245 -0.00208 2.12773 A3 2.01946 0.00149 -0.00104 0.00889 0.00780 2.02726 A4 2.18601 -0.00126 0.00091 -0.00541 -0.00451 2.18149 A5 2.08865 -0.00001 0.00004 -0.00093 -0.00090 2.08776 A6 2.00849 0.00127 -0.00094 0.00635 0.00540 2.01390 A7 2.13197 -0.00063 0.00037 -0.00370 -0.00346 2.12851 A8 2.13163 -0.00082 0.00064 -0.00471 -0.00420 2.12743 A9 2.01955 0.00145 -0.00101 0.00863 0.00749 2.02705 A10 2.09063 -0.00031 -0.00006 -0.00124 -0.00185 2.08878 A11 2.18070 -0.00049 0.00118 -0.00078 -0.00015 2.18055 A12 2.01080 0.00084 -0.00121 0.00476 0.00300 2.01380 A13 1.93786 0.00066 -0.00014 0.00236 0.00220 1.94006 A14 1.93224 -0.00059 0.00104 -0.00657 -0.00554 1.92670 A15 1.91243 0.00010 -0.00050 0.00446 0.00395 1.91638 A16 1.90638 -0.00019 -0.00016 -0.00375 -0.00391 1.90247 A17 1.89827 -0.00029 0.00023 0.00074 0.00096 1.89923 A18 1.87528 0.00031 -0.00049 0.00288 0.00241 1.87769 A19 1.95381 -0.00075 -0.00057 -0.00608 -0.00666 1.94715 A20 1.90683 0.00050 -0.00019 0.00441 0.00422 1.91105 A21 1.93098 -0.00024 0.00114 -0.00467 -0.00354 1.92744 A22 1.89854 -0.00011 0.00011 -0.00083 -0.00072 1.89782 A23 1.90175 0.00037 0.00018 0.00045 0.00061 1.90236 A24 1.86976 0.00029 -0.00069 0.00736 0.00667 1.87643 D1 0.00798 -0.00058 -0.00176 -0.02269 -0.02445 -0.01648 D2 -3.12483 -0.00059 0.00094 -0.02470 -0.02376 3.13460 D3 -3.14129 -0.00009 -0.00271 -0.00233 -0.00504 3.13685 D4 0.00909 -0.00010 -0.00002 -0.00434 -0.00435 0.00474 D5 -2.11468 0.00016 0.03140 0.09338 0.12477 -1.98992 D6 2.06444 0.00045 0.03177 0.09536 0.12713 2.19157 D7 0.01011 -0.00006 0.03205 0.08645 0.11851 0.12862 D8 1.01848 0.00017 0.02881 0.09528 0.12407 1.14255 D9 -1.08558 0.00046 0.02917 0.09726 0.12644 -0.95914 D10 -3.13992 -0.00005 0.02946 0.08835 0.11782 -3.02210 D11 0.00413 0.00029 0.00069 -0.00517 -0.00444 -0.00030 D12 3.09388 0.00109 -0.00261 0.06215 0.05949 -3.12982 D13 -3.12905 -0.00049 0.00288 -0.03785 -0.03492 3.11921 D14 -0.03930 0.00030 -0.00042 0.02947 0.02900 -0.01030 D15 -1.95394 -0.00033 -0.02154 -0.06642 -0.08800 -2.04194 D16 0.16670 -0.00053 -0.02114 -0.07407 -0.09523 0.07147 D17 2.23200 -0.00045 -0.02141 -0.07175 -0.09320 2.13881 D18 1.13791 0.00040 -0.02469 -0.00199 -0.02665 1.11126 D19 -3.02463 0.00021 -0.02429 -0.00964 -0.03388 -3.05851 D20 -0.95932 0.00029 -0.02456 -0.00732 -0.03185 -0.99117 D21 -3.08053 -0.00046 0.00342 -0.00691 -0.00349 -3.08402 D22 -0.97166 -0.00040 0.00289 -0.00582 -0.00293 -0.97458 D23 1.06116 0.00009 0.00222 0.00275 0.00497 1.06613 D24 1.06694 -0.00002 0.00232 0.00234 0.00465 1.07159 D25 -3.10737 0.00005 0.00178 0.00343 0.00522 -3.10215 D26 -1.07455 0.00053 0.00112 0.01199 0.01311 -1.06144 D27 -0.97490 -0.00012 0.00286 0.00056 0.00342 -0.97148 D28 1.13397 -0.00006 0.00233 0.00166 0.00398 1.13796 D29 -3.11639 0.00043 0.00166 0.01022 0.01188 -3.10452 Item Value Threshold Converged? Maximum Force 0.001609 0.000450 NO RMS Force 0.000638 0.000300 NO Maximum Displacement 0.177393 0.001800 NO RMS Displacement 0.060916 0.001200 NO Predicted change in Energy=-2.310721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.794254 -0.458334 0.084930 2 6 0 1.822068 0.220933 -0.484119 3 6 0 -2.820825 -0.539282 0.725420 4 6 0 -1.993758 0.267677 0.096455 5 1 0 -3.750909 -0.193187 1.134870 6 1 0 -2.613218 -1.587383 0.841425 7 1 0 -2.247250 1.308511 -0.017175 8 6 0 -0.679977 -0.148288 -0.516059 9 6 0 0.511072 0.568676 0.172945 10 1 0 -0.545103 -1.220039 -0.428648 11 1 0 -0.672780 0.098392 -1.574955 12 1 0 0.351230 1.643162 0.117966 13 1 0 0.528951 0.294813 1.221620 14 1 0 2.723789 -0.811821 1.097355 15 1 0 1.934954 0.563087 -1.499539 16 1 0 3.708129 -0.682329 -0.431967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315433 0.000000 3 C 5.652069 4.857712 0.000000 4 C 4.842756 3.860024 1.315606 0.000000 5 H 6.634142 5.818135 1.073540 2.092434 0.000000 6 H 5.575642 4.969792 1.074743 2.092835 1.823249 7 H 5.343119 4.237948 2.072384 1.077268 2.417291 8 C 3.539434 2.529342 2.505470 1.508053 3.486862 9 C 2.505078 1.507106 3.554481 2.524010 4.435112 10 H 3.463417 2.771818 2.640874 2.141876 3.711631 11 H 3.884003 2.725657 3.211301 2.137114 4.111332 12 H 3.222691 2.132746 3.897947 2.718711 4.608016 13 H 2.644029 2.141764 3.487540 2.762390 4.308466 14 H 1.074674 2.093022 5.563754 4.941900 6.504294 15 H 2.071772 1.077447 5.364988 4.250793 6.311980 16 H 1.073557 2.091848 6.632288 5.804590 7.637505 6 7 8 9 10 6 H 0.000000 7 H 3.042586 0.000000 8 C 2.766077 2.197156 0.000000 9 C 3.854432 2.862139 1.551567 0.000000 10 H 2.454613 3.075740 1.083735 2.162618 0.000000 11 H 3.527893 2.523891 1.087273 2.162828 1.751736 12 H 4.443845 2.623423 2.162098 1.087700 3.049609 13 H 3.682450 3.204604 2.162724 1.083993 2.484301 14 H 5.399133 5.518080 3.824788 2.767024 3.630562 15 H 5.548919 4.499320 2.882906 2.196514 3.236824 16 H 6.511534 6.293014 4.421283 3.485987 4.287088 11 12 13 14 15 11 H 0.000000 12 H 2.510158 0.000000 13 H 3.050176 1.751480 0.000000 14 H 4.416606 3.551786 2.461177 0.000000 15 H 2.649888 2.508199 3.074658 3.042449 0.000000 16 H 4.594378 4.120571 3.714341 1.823327 2.415558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821500 0.617662 0.007686 2 6 0 -1.931479 -0.345573 -0.094324 3 6 0 2.830555 0.607538 0.015116 4 6 0 1.924270 -0.343387 0.087275 5 1 0 3.795215 0.509184 0.475817 6 1 0 2.654807 1.519592 -0.525572 7 1 0 2.145989 -1.252085 0.621705 8 6 0 0.556571 -0.282685 -0.545131 9 6 0 -0.560367 -0.325130 0.530977 10 1 0 0.450226 0.624399 -1.128545 11 1 0 0.425273 -1.124756 -1.220291 12 1 0 -0.425586 -1.216565 1.139476 13 1 0 -0.454690 0.534125 1.183322 14 1 0 -2.630854 1.509951 0.575487 15 1 0 -2.164419 -1.227268 -0.668121 16 1 0 -3.784261 0.552873 -0.462865 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5202676 1.4192853 1.3757241 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 213.3088656242 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= 9.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti1 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997681 -0.068019 -0.000380 0.002236 Ang= -7.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722433. 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) = -231.692532099 A.U. after 11 cycles NFock= 11 Conv=0.35D-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 0.001074051 -0.000168715 0.000898618 2 6 0.000364584 0.000945581 -0.001259181 3 6 -0.000943845 -0.001028640 -0.000367431 4 6 -0.001519955 0.000278997 -0.002874121 5 1 0.000503519 0.000419322 0.000534242 6 1 0.000523565 0.000216905 0.000401133 7 1 0.000366244 0.000088548 0.000960292 8 6 0.000886933 -0.000355269 0.000796484 9 6 -0.000123452 0.000755484 0.001013990 10 1 -0.000074437 0.000031367 0.000109528 11 1 -0.000421483 0.000273661 0.000370631 12 1 0.000037419 -0.000503873 -0.000065814 13 1 0.000094339 -0.000263407 -0.000260404 14 1 -0.000374358 -0.000037121 -0.000041287 15 1 -0.000072094 -0.000459141 0.000057880 16 1 -0.000321029 -0.000193700 -0.000274561 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874121 RMS 0.000709311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001292062 RMS 0.000396082 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.28D-04 DEPred=-2.31D-04 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 2.4000D+00 1.0698D+00 Trust test= 5.52D-01 RLast= 3.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00241 0.01259 0.01736 Eigenvalues --- 0.02622 0.02682 0.02708 0.03618 0.04054 Eigenvalues --- 0.04293 0.05310 0.05386 0.08978 0.09185 Eigenvalues --- 0.12564 0.12649 0.15150 0.15986 0.16000 Eigenvalues --- 0.16001 0.16004 0.16065 0.20676 0.21646 Eigenvalues --- 0.22013 0.23040 0.27239 0.28548 0.29344 Eigenvalues --- 0.36956 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37284 0.37472 Eigenvalues --- 0.54014 0.62148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.41733314D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68730 0.32739 -0.01469 Iteration 1 RMS(Cart)= 0.01362619 RMS(Int)= 0.00010219 Iteration 2 RMS(Cart)= 0.00013520 RMS(Int)= 0.00001497 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48581 0.00074 0.00067 0.00058 0.00126 2.48707 R2 2.03084 0.00000 0.00033 -0.00035 -0.00002 2.03082 R3 2.02873 -0.00010 0.00009 -0.00044 -0.00034 2.02838 R4 2.84802 0.00083 -0.00103 0.00463 0.00360 2.85162 R5 2.03608 -0.00021 0.00055 -0.00116 -0.00061 2.03547 R6 2.48613 0.00046 0.00049 0.00077 0.00126 2.48739 R7 2.02870 -0.00010 0.00008 -0.00037 -0.00028 2.02841 R8 2.03097 -0.00007 0.00040 -0.00059 -0.00019 2.03078 R9 2.03574 -0.00010 0.00021 -0.00059 -0.00038 2.03537 R10 2.84981 0.00038 -0.00142 0.00381 0.00238 2.85219 R11 2.93204 0.00059 -0.00088 0.00169 0.00081 2.93285 R12 2.04796 -0.00003 0.00064 -0.00092 -0.00028 2.04769 R13 2.05465 -0.00030 -0.00017 -0.00049 -0.00066 2.05398 R14 2.05546 -0.00050 0.00047 -0.00186 -0.00139 2.05406 R15 2.04845 -0.00018 0.00044 -0.00097 -0.00054 2.04791 A1 2.12813 -0.00027 0.00189 -0.00377 -0.00188 2.12626 A2 2.12773 -0.00010 0.00071 -0.00176 -0.00105 2.12669 A3 2.02726 0.00038 -0.00259 0.00555 0.00298 2.03024 A4 2.18149 -0.00072 0.00154 -0.00530 -0.00378 2.17771 A5 2.08776 0.00024 0.00029 0.00054 0.00081 2.08856 A6 2.01390 0.00048 -0.00182 0.00469 0.00285 2.01675 A7 2.12851 -0.00023 0.00113 -0.00266 -0.00155 2.12696 A8 2.12743 -0.00015 0.00140 -0.00262 -0.00125 2.12619 A9 2.02705 0.00041 -0.00249 0.00551 0.00300 2.03004 A10 2.08878 0.00009 0.00057 -0.00054 0.00008 2.08886 A11 2.18055 -0.00048 0.00021 -0.00276 -0.00250 2.17805 A12 2.01380 0.00040 -0.00111 0.00340 0.00234 2.01614 A13 1.94006 0.00129 -0.00071 0.00451 0.00380 1.94386 A14 1.92670 -0.00036 0.00188 -0.00328 -0.00140 1.92530 A15 1.91638 -0.00074 -0.00131 -0.00148 -0.00278 1.91360 A16 1.90247 -0.00036 0.00120 -0.00183 -0.00063 1.90184 A17 1.89923 -0.00017 -0.00027 -0.00018 -0.00044 1.89879 A18 1.87769 0.00031 -0.00082 0.00222 0.00139 1.87908 A19 1.94715 -0.00029 0.00200 -0.00438 -0.00237 1.94478 A20 1.91105 0.00016 -0.00135 0.00329 0.00194 1.91299 A21 1.92744 -0.00004 0.00127 -0.00292 -0.00165 1.92579 A22 1.89782 0.00000 0.00024 -0.00073 -0.00049 1.89732 A23 1.90236 0.00009 -0.00016 0.00010 -0.00006 1.90229 A24 1.87643 0.00009 -0.00218 0.00501 0.00283 1.87925 D1 -0.01648 0.00003 0.00740 -0.01100 -0.00360 -0.02007 D2 3.13460 0.00031 0.00756 -0.00046 0.00710 -3.14149 D3 3.13685 -0.00047 0.00119 -0.01332 -0.01212 3.12472 D4 0.00474 -0.00019 0.00136 -0.00279 -0.00143 0.00330 D5 -1.98992 0.00007 -0.03458 0.01644 -0.01814 -2.00805 D6 2.19157 0.00015 -0.03526 0.01798 -0.01729 2.17429 D7 0.12862 -0.00003 -0.03253 0.01158 -0.02095 0.10767 D8 1.14255 -0.00020 -0.03473 0.00628 -0.02844 1.11411 D9 -0.95914 -0.00012 -0.03541 0.00782 -0.02759 -0.98674 D10 -3.02210 -0.00030 -0.03268 0.00143 -0.03125 -3.05335 D11 -0.00030 -0.00025 0.00148 0.00297 0.00443 0.00413 D12 -3.12982 -0.00108 -0.01897 -0.00747 -0.02642 3.12695 D13 3.11921 0.00096 0.01133 0.01617 0.02748 -3.13649 D14 -0.01030 0.00013 -0.00913 0.00573 -0.00337 -0.01367 D15 -2.04194 0.00041 0.02447 0.00091 0.02540 -2.01654 D16 0.07147 0.00058 0.02679 -0.00061 0.02620 0.09767 D17 2.13881 0.00028 0.02612 -0.00080 0.02534 2.16415 D18 1.11126 -0.00039 0.00484 -0.00911 -0.00428 1.10698 D19 -3.05851 -0.00022 0.00716 -0.01063 -0.00348 -3.06199 D20 -0.99117 -0.00052 0.00649 -0.01082 -0.00434 -0.99552 D21 -3.08402 0.00005 0.00157 -0.00414 -0.00257 -3.08659 D22 -0.97458 0.00007 0.00132 -0.00329 -0.00197 -0.97655 D23 1.06613 0.00023 -0.00124 0.00234 0.00110 1.06723 D24 1.07159 -0.00009 -0.00113 -0.00172 -0.00285 1.06874 D25 -3.10215 -0.00008 -0.00138 -0.00087 -0.00225 -3.10441 D26 -1.06144 0.00008 -0.00394 0.00475 0.00081 -1.06063 D27 -0.97148 -0.00016 -0.00067 -0.00325 -0.00392 -0.97540 D28 1.13796 -0.00015 -0.00092 -0.00240 -0.00332 1.13464 D29 -3.10452 0.00001 -0.00348 0.00323 -0.00025 -3.10477 Item Value Threshold Converged? Maximum Force 0.001292 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.041382 0.001800 NO RMS Displacement 0.013633 0.001200 NO Predicted change in Energy=-7.170068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.794636 -0.454696 0.092633 2 6 0 1.821253 0.217312 -0.484472 3 6 0 -2.816385 -0.542126 0.723962 4 6 0 -2.000516 0.268647 0.083983 5 1 0 -3.738438 -0.196822 1.151452 6 1 0 -2.595434 -1.586469 0.848000 7 1 0 -2.254001 1.310673 -0.016036 8 6 0 -0.682095 -0.141186 -0.525795 9 6 0 0.508929 0.566896 0.173335 10 1 0 -0.548977 -1.213759 -0.448122 11 1 0 -0.671976 0.116796 -1.581608 12 1 0 0.352114 1.641453 0.126135 13 1 0 0.524038 0.282223 1.218877 14 1 0 2.723277 -0.794546 1.109646 15 1 0 1.929691 0.541189 -1.506011 16 1 0 3.704514 -0.690997 -0.425456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316100 0.000000 3 C 5.647103 4.852293 0.000000 4 C 4.849410 3.864155 1.316270 0.000000 5 H 6.623341 5.810156 1.073389 2.092014 0.000000 6 H 5.559167 4.953406 1.074643 2.092631 1.824736 7 H 5.349493 4.245300 2.072857 1.077069 2.416428 8 C 3.545193 2.529225 2.505562 1.509313 3.486759 9 C 2.504919 1.509011 3.548356 2.528686 4.424941 10 H 3.471072 2.768985 2.639320 2.141874 3.710183 11 H 3.891926 2.725803 3.216881 2.135947 4.119607 12 H 3.218831 2.135273 3.894200 2.724196 4.600342 13 H 2.639525 2.142050 3.476049 2.767949 4.289841 14 H 1.074665 2.092538 5.558805 4.949402 6.489436 15 H 2.072578 1.077124 5.354586 4.248399 6.303528 16 H 1.073375 2.091693 6.623100 5.807565 7.624197 6 7 8 9 10 6 H 0.000000 7 H 3.042461 0.000000 8 C 2.763516 2.199691 0.000000 9 C 3.837867 2.867551 1.551998 0.000000 10 H 2.450884 3.076778 1.083589 2.162430 0.000000 11 H 3.536071 2.525700 1.086922 2.162625 1.752226 12 H 4.430419 2.630867 2.161574 1.086964 3.048601 13 H 3.655225 3.209396 2.162848 1.083710 2.483588 14 H 5.383706 5.520181 3.833810 2.762886 3.648291 15 H 5.526758 4.507262 2.871913 2.199870 3.216018 16 H 6.489446 6.299065 4.422070 3.486060 4.285555 11 12 13 14 15 11 H 0.000000 12 H 2.507932 0.000000 13 H 3.049678 1.752469 0.000000 14 H 4.427317 3.538897 2.451125 0.000000 15 H 2.637138 2.522545 3.077002 3.042306 0.000000 16 H 4.598139 4.121063 3.710313 1.824853 2.415756 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.822542 0.617012 0.000001 2 6 0 -1.930598 -0.346557 -0.089927 3 6 0 2.824560 0.615020 0.002769 4 6 0 1.929422 -0.346175 0.088799 5 1 0 3.782907 0.541308 0.480577 6 1 0 2.635645 1.517496 -0.549233 7 1 0 2.153382 -1.234428 0.655302 8 6 0 0.557921 -0.304591 -0.539916 9 6 0 -0.558825 -0.310858 0.537830 10 1 0 0.451557 0.583112 -1.152155 11 1 0 0.425848 -1.168598 -1.186017 12 1 0 -0.425544 -1.182849 1.172935 13 1 0 -0.452536 0.569371 1.160989 14 1 0 -2.632636 1.514621 0.559589 15 1 0 -2.157595 -1.231606 -0.660329 16 1 0 -3.780659 0.548468 -0.479005 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4418578 1.4204303 1.3763383 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 213.2647501453 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti1 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.011185 -0.000023 -0.000447 Ang= 1.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722433. 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) = -231.692600203 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024125 0.000015226 0.000111739 2 6 -0.000166503 -0.000164318 -0.000097830 3 6 0.000342283 0.000090096 0.000178637 4 6 0.000044046 -0.000097572 -0.000043758 5 1 -0.000000468 0.000027175 -0.000037277 6 1 -0.000074487 0.000002879 -0.000201094 7 1 -0.000059482 -0.000041336 -0.000128289 8 6 -0.000145597 -0.000252548 0.000082071 9 6 0.000098956 0.000392735 0.000119796 10 1 -0.000086266 -0.000061234 -0.000030997 11 1 -0.000060998 0.000069702 0.000046838 12 1 0.000094851 -0.000005708 0.000056644 13 1 0.000069609 -0.000005700 -0.000066210 14 1 -0.000043269 -0.000021180 -0.000071474 15 1 -0.000070708 0.000008584 0.000061744 16 1 0.000033908 0.000043198 0.000019459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392735 RMS 0.000116567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318769 RMS 0.000088265 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= -6.81D-05 DEPred=-7.17D-05 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 8.67D-02 DXNew= 2.4000D+00 2.6013D-01 Trust test= 9.50D-01 RLast= 8.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00237 0.00241 0.01269 0.01725 Eigenvalues --- 0.02675 0.02694 0.02782 0.03895 0.04020 Eigenvalues --- 0.04288 0.05243 0.05377 0.08979 0.09152 Eigenvalues --- 0.12539 0.12684 0.14778 0.15985 0.16000 Eigenvalues --- 0.16002 0.16021 0.16073 0.20274 0.21351 Eigenvalues --- 0.22035 0.23321 0.27978 0.28577 0.29114 Eigenvalues --- 0.36834 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37250 0.37282 0.37471 Eigenvalues --- 0.54003 0.62189 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.40313073D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92068 0.05448 0.01065 0.01419 Iteration 1 RMS(Cart)= 0.00288657 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 0.00002 -0.00009 0.00025 0.00016 2.48723 R2 2.03082 -0.00006 0.00002 -0.00017 -0.00015 2.03068 R3 2.02838 0.00001 0.00002 -0.00002 0.00000 2.02839 R4 2.85162 -0.00018 -0.00012 -0.00020 -0.00032 2.85130 R5 2.03547 -0.00006 0.00006 -0.00025 -0.00019 2.03528 R6 2.48739 -0.00027 -0.00009 -0.00026 -0.00034 2.48705 R7 2.02841 -0.00001 0.00002 -0.00005 -0.00003 2.02838 R8 2.03078 -0.00004 0.00004 -0.00015 -0.00011 2.03067 R9 2.03537 -0.00001 0.00001 -0.00008 -0.00007 2.03530 R10 2.85219 -0.00032 -0.00012 -0.00075 -0.00087 2.85131 R11 2.93285 0.00021 -0.00016 0.00086 0.00070 2.93355 R12 2.04769 0.00005 0.00008 0.00003 0.00011 2.04779 R13 2.05398 -0.00003 0.00003 -0.00017 -0.00015 2.05384 R14 2.05406 -0.00002 0.00012 -0.00026 -0.00014 2.05393 R15 2.04791 -0.00006 0.00006 -0.00026 -0.00019 2.04772 A1 2.12626 -0.00004 0.00021 -0.00053 -0.00032 2.12594 A2 2.12669 0.00003 0.00008 0.00001 0.00009 2.12678 A3 2.03024 0.00001 -0.00029 0.00052 0.00023 2.03047 A4 2.17771 -0.00006 0.00029 -0.00078 -0.00049 2.17723 A5 2.08856 0.00010 -0.00005 0.00065 0.00060 2.08917 A6 2.01675 -0.00004 -0.00023 0.00015 -0.00008 2.01667 A7 2.12696 -0.00003 0.00016 -0.00039 -0.00023 2.12672 A8 2.12619 -0.00003 0.00012 -0.00034 -0.00022 2.12596 A9 2.03004 0.00005 -0.00029 0.00074 0.00045 2.03049 A10 2.08886 0.00008 0.00005 0.00031 0.00036 2.08922 A11 2.17805 -0.00014 0.00004 -0.00087 -0.00082 2.17723 A12 2.01614 0.00006 -0.00009 0.00054 0.00045 2.01659 A13 1.94386 0.00000 -0.00034 0.00046 0.00013 1.94399 A14 1.92530 -0.00004 0.00011 -0.00032 -0.00022 1.92508 A15 1.91360 -0.00005 0.00019 -0.00131 -0.00112 1.91248 A16 1.90184 0.00008 0.00017 0.00090 0.00107 1.90292 A17 1.89879 0.00000 -0.00002 -0.00017 -0.00019 1.89860 A18 1.87908 0.00001 -0.00010 0.00045 0.00035 1.87943 A19 1.94478 -0.00023 0.00043 -0.00151 -0.00107 1.94370 A20 1.91299 0.00003 -0.00023 0.00046 0.00023 1.91322 A21 1.92579 0.00001 0.00006 -0.00092 -0.00086 1.92493 A22 1.89732 0.00016 0.00004 0.00138 0.00142 1.89874 A23 1.90229 0.00008 -0.00004 0.00019 0.00015 1.90245 A24 1.87925 -0.00004 -0.00030 0.00050 0.00021 1.87946 D1 -0.02007 0.00007 0.00113 0.00227 0.00340 -0.01667 D2 -3.14149 0.00003 -0.00010 0.00101 0.00091 -3.14058 D3 3.12472 0.00007 0.00146 0.00118 0.00264 3.12736 D4 0.00330 0.00003 0.00022 -0.00008 0.00015 0.00345 D5 -2.00805 0.00002 -0.00595 0.00298 -0.00296 -2.01102 D6 2.17429 -0.00005 -0.00612 0.00192 -0.00420 2.17008 D7 0.10767 -0.00003 -0.00566 0.00158 -0.00408 0.10359 D8 1.11411 0.00006 -0.00476 0.00420 -0.00056 1.11355 D9 -0.98674 -0.00001 -0.00493 0.00314 -0.00180 -0.98853 D10 -3.05335 0.00002 -0.00447 0.00279 -0.00167 -3.05503 D11 0.00413 0.00001 -0.00034 0.00047 0.00014 0.00427 D12 3.12695 0.00004 0.00097 -0.00147 -0.00049 3.12646 D13 -3.13649 -0.00019 -0.00170 -0.00348 -0.00519 3.14151 D14 -0.01367 -0.00017 -0.00040 -0.00542 -0.00581 -0.01949 D15 -2.01654 -0.00003 0.00311 0.00291 0.00602 -2.01052 D16 0.09767 0.00004 0.00317 0.00414 0.00731 0.10498 D17 2.16415 0.00000 0.00323 0.00370 0.00692 2.17107 D18 1.10698 -0.00001 0.00437 0.00104 0.00542 1.11240 D19 -3.06199 0.00007 0.00443 0.00228 0.00671 -3.05529 D20 -0.99552 0.00002 0.00449 0.00183 0.00632 -0.98919 D21 -3.08659 -0.00001 -0.00018 -0.00120 -0.00138 -3.08796 D22 -0.97655 -0.00001 -0.00017 -0.00066 -0.00083 -0.97738 D23 1.06723 0.00007 -0.00051 0.00081 0.00030 1.06753 D24 1.06874 -0.00001 -0.00021 -0.00170 -0.00191 1.06683 D25 -3.10441 -0.00001 -0.00019 -0.00117 -0.00136 -3.10577 D26 -1.06063 0.00007 -0.00054 0.00031 -0.00023 -1.06086 D27 -0.97540 -0.00007 -0.00016 -0.00265 -0.00282 -0.97822 D28 1.13464 -0.00007 -0.00015 -0.00212 -0.00227 1.13237 D29 -3.10477 0.00001 -0.00050 -0.00064 -0.00114 -3.10591 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.008321 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-2.658557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793684 -0.455035 0.093970 2 6 0 1.820263 0.215821 -0.484602 3 6 0 -2.813117 -0.542057 0.726467 4 6 0 -2.000844 0.268882 0.082512 5 1 0 -3.735309 -0.197794 1.154455 6 1 0 -2.591077 -1.586272 0.849131 7 1 0 -2.257083 1.309911 -0.020439 8 6 0 -0.682672 -0.140042 -0.527270 9 6 0 0.508594 0.567080 0.173234 10 1 0 -0.550420 -1.212957 -0.452107 11 1 0 -0.673006 0.120675 -1.582336 12 1 0 0.353686 1.641903 0.127511 13 1 0 0.523778 0.280840 1.218242 14 1 0 2.720959 -0.794773 1.110841 15 1 0 1.928841 0.539302 -1.506144 16 1 0 3.704350 -0.690897 -0.422940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316184 0.000000 3 C 5.643035 4.848637 0.000000 4 C 4.848885 3.863326 1.316088 0.000000 5 H 6.619558 5.807061 1.073372 2.091702 0.000000 6 H 5.553883 4.948363 1.074585 2.092289 1.824927 7 H 5.351483 4.247026 2.072879 1.077032 2.416341 8 C 3.545449 2.528467 2.504450 1.508850 3.485703 9 C 2.504524 1.508843 3.545422 2.528721 4.422504 10 H 3.472129 2.768140 2.637981 2.141353 3.708788 11 H 3.893505 2.725888 3.217120 2.134675 4.119362 12 H 3.217431 2.135238 3.893209 2.725991 4.599889 13 H 2.637797 2.141209 3.471869 2.768347 4.286372 14 H 1.074587 2.092365 5.553162 4.948156 6.483955 15 H 2.072927 1.077023 5.351641 4.247279 6.301166 16 H 1.073377 2.091823 6.619718 5.807400 7.621013 6 7 8 9 10 6 H 0.000000 7 H 3.042298 0.000000 8 C 2.761896 2.199548 0.000000 9 C 3.834282 2.870240 1.552367 0.000000 10 H 2.448849 3.076344 1.083645 2.163584 0.000000 11 H 3.536198 2.522519 1.086844 2.162749 1.752432 12 H 4.428711 2.635948 2.162893 1.086891 3.050179 13 H 3.650298 3.213488 2.163210 1.083607 2.485035 14 H 5.377052 5.521810 3.833639 2.761939 3.649604 15 H 5.522232 4.508117 2.870489 2.199588 3.213743 16 H 6.484771 6.301104 4.422701 3.485798 4.286778 11 12 13 14 15 11 H 0.000000 12 H 2.508348 0.000000 13 H 3.049784 1.752460 0.000000 14 H 4.428346 3.536709 2.448690 0.000000 15 H 2.636411 2.523028 3.076245 3.042338 0.000000 16 H 4.600445 4.119696 3.708610 1.824920 2.416434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821581 0.617335 -0.001645 2 6 0 -1.929535 -0.346455 -0.089415 3 6 0 2.821453 0.617408 0.002018 4 6 0 1.929668 -0.346561 0.089031 5 1 0 3.780076 0.547057 0.479741 6 1 0 2.631040 1.516599 -0.554697 7 1 0 2.156312 -1.233661 0.656205 8 6 0 0.558326 -0.308692 -0.539154 9 6 0 -0.558380 -0.308983 0.539183 10 1 0 0.452284 0.574967 -1.157368 11 1 0 0.426872 -1.177144 -1.179263 12 1 0 -0.426571 -1.177337 1.179432 13 1 0 -0.452336 0.574792 1.157164 14 1 0 -2.630480 1.517076 0.553949 15 1 0 -2.156524 -1.233667 -0.656258 16 1 0 -3.780389 0.547007 -0.479012 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4175433 1.4218647 1.3774189 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 213.2947717763 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti1 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001966 0.000000 -0.000101 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602060 A.U. after 8 cycles NFock= 8 Conv=0.93D-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 -0.000088482 0.000004209 -0.000091493 2 6 0.000117749 0.000034864 0.000092505 3 6 -0.000101957 -0.000002117 -0.000101362 4 6 0.000092357 -0.000000887 0.000132489 5 1 -0.000009482 -0.000017590 0.000024034 6 1 0.000024615 0.000014073 0.000060866 7 1 -0.000002101 -0.000002560 -0.000007157 8 6 -0.000161451 0.000042810 -0.000076279 9 6 0.000030225 -0.000102332 -0.000009368 10 1 0.000053990 0.000033460 0.000018125 11 1 0.000080177 -0.000003603 -0.000044439 12 1 -0.000021947 -0.000017980 -0.000022625 13 1 -0.000031650 0.000010351 0.000016421 14 1 0.000018219 0.000026926 0.000006588 15 1 -0.000005484 -0.000001979 -0.000004904 16 1 0.000005222 -0.000017646 0.000006598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161451 RMS 0.000056710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089402 RMS 0.000029783 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= -1.86D-06 DEPred=-2.66D-06 R= 6.98D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.4000D+00 6.1096D-02 Trust test= 6.98D-01 RLast= 2.04D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00230 0.00237 0.01300 0.01757 Eigenvalues --- 0.02676 0.02688 0.02969 0.03933 0.04284 Eigenvalues --- 0.04444 0.05251 0.05387 0.08978 0.09894 Eigenvalues --- 0.12537 0.12673 0.14954 0.15916 0.15991 Eigenvalues --- 0.16000 0.16013 0.16089 0.20614 0.21336 Eigenvalues --- 0.22080 0.23289 0.28206 0.28532 0.29040 Eigenvalues --- 0.36757 0.37206 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37278 0.37407 0.37461 Eigenvalues --- 0.54620 0.61971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65866226D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.73811 0.24623 0.01493 -0.00404 0.00476 Iteration 1 RMS(Cart)= 0.00094608 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48723 -0.00009 -0.00007 -0.00006 -0.00014 2.48709 R2 2.03068 0.00000 0.00004 -0.00005 -0.00001 2.03067 R3 2.02839 0.00001 0.00000 0.00001 0.00002 2.02840 R4 2.85130 0.00003 0.00010 -0.00011 -0.00001 2.85129 R5 2.03528 0.00000 0.00005 -0.00004 0.00001 2.03529 R6 2.48705 0.00005 0.00006 -0.00004 0.00002 2.48707 R7 2.02838 0.00001 0.00001 0.00002 0.00003 2.02841 R8 2.03067 0.00000 0.00003 -0.00003 0.00000 2.03067 R9 2.03530 0.00000 0.00001 -0.00001 0.00000 2.03530 R10 2.85131 0.00004 0.00024 -0.00024 0.00000 2.85132 R11 2.93355 -0.00001 -0.00021 0.00021 0.00000 2.93355 R12 2.04779 -0.00003 -0.00002 -0.00001 -0.00003 2.04776 R13 2.05384 0.00004 0.00004 0.00005 0.00009 2.05393 R14 2.05393 -0.00001 0.00005 -0.00006 -0.00001 2.05391 R15 2.04772 0.00001 0.00006 -0.00003 0.00003 2.04775 A1 2.12594 0.00000 0.00009 -0.00008 0.00001 2.12594 A2 2.12678 0.00002 -0.00003 0.00013 0.00011 2.12688 A3 2.03047 -0.00001 -0.00007 -0.00005 -0.00011 2.03035 A4 2.17723 0.00004 0.00015 0.00003 0.00018 2.17740 A5 2.08917 -0.00002 -0.00017 0.00014 -0.00004 2.08913 A6 2.01667 -0.00002 0.00002 -0.00017 -0.00016 2.01651 A7 2.12672 0.00003 0.00007 0.00008 0.00016 2.12688 A8 2.12596 -0.00001 0.00005 -0.00006 -0.00001 2.12595 A9 2.03049 -0.00002 -0.00012 -0.00002 -0.00014 2.03035 A10 2.08922 -0.00003 -0.00009 0.00003 -0.00006 2.08915 A11 2.17723 0.00006 0.00020 0.00000 0.00021 2.17744 A12 2.01659 -0.00003 -0.00010 -0.00003 -0.00013 2.01646 A13 1.94399 -0.00003 -0.00009 -0.00002 -0.00011 1.94388 A14 1.92508 0.00003 0.00004 0.00012 0.00016 1.92524 A15 1.91248 0.00007 0.00036 0.00022 0.00058 1.91306 A16 1.90292 -0.00004 -0.00026 -0.00020 -0.00046 1.90246 A17 1.89860 -0.00003 0.00005 -0.00022 -0.00017 1.89843 A18 1.87943 0.00000 -0.00009 0.00009 0.00000 1.87943 A19 1.94370 0.00004 0.00035 -0.00021 0.00014 1.94385 A20 1.91322 -0.00001 -0.00009 -0.00004 -0.00013 1.91310 A21 1.92493 0.00002 0.00020 0.00011 0.00031 1.92524 A22 1.89874 -0.00004 -0.00037 0.00008 -0.00028 1.89846 A23 1.90245 -0.00002 -0.00005 0.00004 -0.00001 1.90244 A24 1.87946 0.00001 -0.00007 0.00002 -0.00005 1.87941 D1 -0.01667 -0.00004 -0.00074 -0.00049 -0.00123 -0.01790 D2 -3.14058 -0.00002 -0.00038 0.00033 -0.00004 -3.14062 D3 3.12736 -0.00002 -0.00037 -0.00042 -0.00079 3.12657 D4 0.00345 0.00000 -0.00001 0.00041 0.00040 0.00385 D5 -2.01102 0.00000 -0.00047 0.00162 0.00115 -2.00987 D6 2.17008 0.00003 -0.00018 0.00167 0.00150 2.17158 D7 0.10359 0.00001 -0.00016 0.00160 0.00144 0.10504 D8 1.11355 -0.00002 -0.00082 0.00083 0.00001 1.11356 D9 -0.98853 0.00001 -0.00053 0.00088 0.00035 -0.98818 D10 -3.05503 -0.00001 -0.00051 0.00081 0.00030 -3.05472 D11 0.00427 -0.00002 -0.00013 -0.00076 -0.00089 0.00337 D12 3.12646 0.00000 0.00062 -0.00044 0.00018 3.12664 D13 3.14151 0.00005 0.00082 -0.00004 0.00078 -3.14090 D14 -0.01949 0.00007 0.00157 0.00028 0.00185 -0.01763 D15 -2.01052 0.00001 -0.00092 0.00179 0.00087 -2.00965 D16 0.10498 -0.00004 -0.00129 0.00161 0.00032 0.10531 D17 2.17107 0.00002 -0.00116 0.00193 0.00077 2.17184 D18 1.11240 0.00003 -0.00020 0.00210 0.00190 1.11430 D19 -3.05529 -0.00002 -0.00057 0.00192 0.00136 -3.05393 D20 -0.98919 0.00004 -0.00044 0.00224 0.00180 -0.98740 D21 -3.08796 0.00000 0.00025 0.00002 0.00027 -3.08770 D22 -0.97738 -0.00001 0.00012 -0.00010 0.00001 -0.97737 D23 1.06753 -0.00003 -0.00020 -0.00001 -0.00021 1.06732 D24 1.06683 0.00000 0.00044 0.00002 0.00045 1.06728 D25 -3.10577 -0.00001 0.00031 -0.00011 0.00020 -3.10557 D26 -1.06086 -0.00003 -0.00001 -0.00001 -0.00002 -1.06088 D27 -0.97822 0.00004 0.00067 0.00014 0.00081 -0.97741 D28 1.13237 0.00003 0.00054 0.00001 0.00055 1.13292 D29 -3.10591 0.00001 0.00022 0.00011 0.00033 -3.10558 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003985 0.001800 NO RMS Displacement 0.000946 0.001200 YES Predicted change in Energy=-3.105564D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793414 -0.455474 0.093657 2 6 0 1.820379 0.216445 -0.484166 3 6 0 -2.813009 -0.541935 0.726566 4 6 0 -2.000863 0.268790 0.082153 5 1 0 -3.735371 -0.197768 1.154298 6 1 0 -2.589988 -1.585700 0.851239 7 1 0 -2.257804 1.309510 -0.022187 8 6 0 -0.682587 -0.139967 -0.527518 9 6 0 0.508457 0.567002 0.173523 10 1 0 -0.549969 -1.212811 -0.452251 11 1 0 -0.672186 0.120760 -1.582624 12 1 0 0.353230 1.641780 0.127959 13 1 0 0.523250 0.280590 1.218505 14 1 0 2.720713 -0.795866 1.110306 15 1 0 1.928977 0.540577 -1.505506 16 1 0 3.703986 -0.691343 -0.423432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316112 0.000000 3 C 5.642696 4.848638 0.000000 4 C 4.848688 3.863333 1.316102 0.000000 5 H 6.619396 5.807107 1.073386 2.091815 0.000000 6 H 5.552689 4.947966 1.074583 2.092294 1.824857 7 H 5.351952 4.247328 2.072855 1.077035 2.416446 8 C 3.545135 2.528585 2.504597 1.508852 3.485878 9 C 2.504569 1.508836 3.545100 2.528629 4.422315 10 H 3.471280 2.768093 2.638377 2.141453 3.709191 11 H 3.892601 2.725554 3.217864 2.135129 4.120111 12 H 3.217786 2.135136 3.892558 2.725610 4.599344 13 H 2.638317 2.141436 3.471192 2.768137 4.285884 14 H 1.074582 2.092299 5.552820 4.948118 6.483878 15 H 2.072846 1.077029 5.351674 4.247137 6.301155 16 H 1.073386 2.091827 6.619368 5.807131 7.620819 6 7 8 9 10 6 H 0.000000 7 H 3.042279 0.000000 8 C 2.762118 2.199466 0.000000 9 C 3.833248 2.870857 1.552369 0.000000 10 H 2.449451 3.076322 1.083627 2.163237 0.000000 11 H 3.537466 2.522355 1.086892 2.162661 1.752454 12 H 4.427448 2.636370 2.162681 1.086884 3.049770 13 H 3.648311 3.214382 2.163217 1.083623 2.484647 14 H 5.375360 5.522751 3.833422 2.762073 3.648669 15 H 5.522350 4.507841 2.870517 2.199481 3.213860 16 H 6.483731 6.301377 4.422315 3.485856 4.285894 11 12 13 14 15 11 H 0.000000 12 H 2.508201 0.000000 13 H 3.049743 1.752437 0.000000 14 H 4.427622 3.537244 2.449348 0.000000 15 H 2.635952 2.522665 3.076345 3.042269 0.000000 16 H 4.599360 4.120080 3.709136 1.824857 2.416437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821365 0.617415 -0.002165 2 6 0 -1.929618 -0.346678 -0.088561 3 6 0 2.821330 0.617473 0.001984 4 6 0 1.929648 -0.346640 0.088663 5 1 0 3.780116 0.547104 0.479411 6 1 0 2.630119 1.517597 -0.552942 7 1 0 2.156881 -1.234360 0.654632 8 6 0 0.558188 -0.308933 -0.539276 9 6 0 -0.558194 -0.308667 0.539401 10 1 0 0.451749 0.574683 -1.157450 11 1 0 0.425993 -1.177445 -1.179233 12 1 0 -0.426005 -1.176824 1.179828 13 1 0 -0.451757 0.575277 1.157101 14 1 0 -2.630301 1.517598 0.552716 15 1 0 -2.156617 -1.234340 -0.654704 16 1 0 -3.780116 0.546887 -0.479635 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153189 1.4220081 1.3774920 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 213.2966380222 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti1 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000118 -0.000024 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722433. 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) = -231.692602357 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004181 0.000001801 -0.000010085 2 6 -0.000005671 -0.000031381 -0.000005598 3 6 0.000000680 0.000006339 0.000029335 4 6 0.000002961 0.000007889 -0.000026799 5 1 -0.000002336 -0.000003897 -0.000005696 6 1 -0.000002561 -0.000005601 -0.000005135 7 1 0.000001356 0.000001174 0.000009718 8 6 -0.000038862 -0.000017501 -0.000018889 9 6 0.000032952 0.000021773 0.000020724 10 1 0.000011256 0.000006139 0.000001530 11 1 0.000008940 -0.000002821 0.000004350 12 1 -0.000012034 -0.000000758 -0.000001099 13 1 -0.000008536 -0.000000176 -0.000001391 14 1 0.000002976 0.000003581 0.000006428 15 1 0.000005628 0.000015250 0.000001026 16 1 -0.000000929 -0.000001813 0.000001580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038862 RMS 0.000012965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023246 RMS 0.000005993 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.97D-07 DEPred=-3.11D-07 R= 9.57D-01 Trust test= 9.57D-01 RLast= 5.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00224 0.00237 0.01398 0.01918 Eigenvalues --- 0.02659 0.02688 0.02997 0.03942 0.04266 Eigenvalues --- 0.04587 0.05241 0.05388 0.08923 0.09055 Eigenvalues --- 0.12537 0.12693 0.14870 0.15883 0.15987 Eigenvalues --- 0.16001 0.16020 0.16079 0.20446 0.21314 Eigenvalues --- 0.22121 0.23293 0.28132 0.28561 0.28992 Eigenvalues --- 0.36766 0.37220 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37241 0.37270 0.37409 0.37540 Eigenvalues --- 0.54369 0.62177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.83669657D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86363 0.09394 0.03956 0.00347 -0.00060 Iteration 1 RMS(Cart)= 0.00026356 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48709 0.00000 0.00001 -0.00001 -0.00001 2.48708 R2 2.03067 0.00000 0.00001 0.00000 0.00001 2.03067 R3 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R4 2.85129 0.00001 0.00001 0.00002 0.00003 2.85132 R5 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R6 2.48707 0.00001 0.00001 0.00001 0.00002 2.48709 R7 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R8 2.03067 0.00000 0.00000 0.00000 0.00001 2.03068 R9 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R10 2.85132 0.00000 0.00003 -0.00003 0.00000 2.85132 R11 2.93355 0.00002 -0.00003 0.00011 0.00008 2.93363 R12 2.04776 0.00000 0.00000 -0.00001 -0.00002 2.04774 R13 2.05393 0.00000 0.00000 0.00000 0.00000 2.05392 R14 2.05391 0.00000 0.00001 -0.00001 0.00000 2.05391 R15 2.04775 0.00000 0.00000 -0.00001 0.00000 2.04775 A1 2.12594 0.00000 0.00001 -0.00002 -0.00001 2.12594 A2 2.12688 0.00000 -0.00002 0.00004 0.00002 2.12690 A3 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A4 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A5 2.08913 0.00000 -0.00002 0.00002 -0.00001 2.08913 A6 2.01651 -0.00001 0.00002 -0.00005 -0.00003 2.01648 A7 2.12688 0.00000 -0.00001 0.00003 0.00002 2.12690 A8 2.12595 0.00000 0.00001 -0.00002 -0.00001 2.12594 A9 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A10 2.08915 0.00000 -0.00001 -0.00002 -0.00003 2.08913 A11 2.17744 0.00000 0.00001 0.00000 0.00002 2.17745 A12 2.01646 0.00000 -0.00001 0.00002 0.00001 2.01647 A13 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A14 1.92524 0.00001 -0.00001 0.00009 0.00008 1.92532 A15 1.91306 0.00001 -0.00002 0.00014 0.00012 1.91318 A16 1.90246 -0.00001 0.00002 -0.00013 -0.00012 1.90234 A17 1.89843 0.00000 0.00003 -0.00007 -0.00004 1.89838 A18 1.87943 0.00000 -0.00002 0.00002 0.00001 1.87943 A19 1.94385 -0.00001 0.00003 -0.00006 -0.00003 1.94382 A20 1.91310 0.00001 0.00000 0.00007 0.00007 1.91317 A21 1.92524 0.00001 0.00000 0.00009 0.00008 1.92532 A22 1.89846 -0.00001 -0.00002 -0.00006 -0.00008 1.89838 A23 1.90244 0.00000 0.00000 -0.00005 -0.00005 1.90238 A24 1.87941 0.00000 -0.00001 0.00002 0.00001 1.87943 D1 -0.01790 0.00000 0.00002 -0.00006 -0.00004 -0.01794 D2 -3.14062 -0.00001 -0.00007 -0.00038 -0.00044 -3.14107 D3 3.12657 0.00000 0.00003 0.00010 0.00013 3.12670 D4 0.00385 0.00000 -0.00006 -0.00021 -0.00027 0.00357 D5 -2.00987 0.00000 0.00010 0.00026 0.00035 -2.00951 D6 2.17158 0.00000 0.00010 0.00033 0.00043 2.17201 D7 0.10504 -0.00001 0.00011 0.00022 0.00033 0.10536 D8 1.11356 0.00000 0.00018 0.00057 0.00074 1.11430 D9 -0.98818 0.00001 0.00018 0.00064 0.00082 -0.98736 D10 -3.05472 0.00000 0.00019 0.00053 0.00072 -3.05401 D11 0.00337 0.00001 0.00010 0.00025 0.00035 0.00373 D12 3.12664 0.00000 0.00011 -0.00013 -0.00002 3.12662 D13 -3.14090 0.00000 0.00001 0.00008 0.00009 -3.14081 D14 -0.01763 -0.00001 0.00002 -0.00030 -0.00028 -0.01792 D15 -2.00965 0.00000 -0.00050 0.00070 0.00020 -2.00945 D16 0.10531 0.00000 -0.00049 0.00056 0.00008 0.10538 D17 2.17184 0.00001 -0.00053 0.00073 0.00021 2.17205 D18 1.11430 0.00000 -0.00049 0.00033 -0.00016 1.11414 D19 -3.05393 -0.00001 -0.00048 0.00020 -0.00028 -3.05421 D20 -0.98740 0.00000 -0.00052 0.00037 -0.00015 -0.98755 D21 -3.08770 0.00000 0.00003 0.00010 0.00012 -3.08757 D22 -0.97737 0.00000 0.00004 0.00010 0.00014 -0.97723 D23 1.06732 0.00000 0.00002 0.00006 0.00007 1.06739 D24 1.06728 0.00000 0.00003 0.00010 0.00013 1.06741 D25 -3.10557 0.00000 0.00004 0.00010 0.00014 -3.10543 D26 -1.06088 0.00000 0.00002 0.00006 0.00008 -1.06080 D27 -0.97741 0.00000 0.00002 0.00019 0.00021 -0.97720 D28 1.13292 0.00001 0.00003 0.00019 0.00022 1.13314 D29 -3.10558 0.00000 0.00001 0.00015 0.00016 -3.10542 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001313 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.946042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0734 -DE/DX = 0.0 ! ! R4 R(2,9) 1.5088 -DE/DX = 0.0 ! ! R5 R(2,15) 1.077 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R8 R(3,6) 1.0746 -DE/DX = 0.0 ! ! R9 R(4,7) 1.077 -DE/DX = 0.0 ! ! R10 R(4,8) 1.5089 -DE/DX = 0.0 ! ! R11 R(8,9) 1.5524 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0836 -DE/DX = 0.0 ! ! R13 R(8,11) 1.0869 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0869 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,14) 121.8076 -DE/DX = 0.0 ! ! A2 A(2,1,16) 121.8615 -DE/DX = 0.0 ! ! A3 A(14,1,16) 116.3307 -DE/DX = 0.0 ! ! A4 A(1,2,9) 124.7558 -DE/DX = 0.0 ! ! A5 A(1,2,15) 119.6984 -DE/DX = 0.0 ! ! A6 A(9,2,15) 115.5377 -DE/DX = 0.0 ! ! A7 A(4,3,5) 121.8612 -DE/DX = 0.0 ! ! A8 A(4,3,6) 121.8081 -DE/DX = 0.0 ! ! A9 A(5,3,6) 116.3305 -DE/DX = 0.0 ! ! A10 A(3,4,7) 119.6998 -DE/DX = 0.0 ! ! A11 A(3,4,8) 124.7579 -DE/DX = 0.0 ! ! A12 A(7,4,8) 115.5348 -DE/DX = 0.0 ! ! A13 A(4,8,9) 111.3762 -DE/DX = 0.0 ! ! A14 A(4,8,10) 110.3082 -DE/DX = 0.0 ! ! A15 A(4,8,11) 109.6103 -DE/DX = 0.0 ! ! A16 A(9,8,10) 109.0029 -DE/DX = 0.0 ! ! A17 A(9,8,11) 108.7718 -DE/DX = 0.0 ! ! A18 A(10,8,11) 107.6831 -DE/DX = 0.0 ! ! A19 A(2,9,8) 111.3741 -DE/DX = 0.0 ! ! A20 A(2,9,12) 109.6124 -DE/DX = 0.0 ! ! A21 A(2,9,13) 110.3082 -DE/DX = 0.0 ! ! A22 A(8,9,12) 108.7738 -DE/DX = 0.0 ! ! A23 A(8,9,13) 109.0016 -DE/DX = 0.0 ! ! A24 A(12,9,13) 107.6825 -DE/DX = 0.0 ! ! D1 D(14,1,2,9) -1.0257 -DE/DX = 0.0 ! ! D2 D(14,1,2,15) -179.9446 -DE/DX = 0.0 ! ! D3 D(16,1,2,9) 179.1393 -DE/DX = 0.0 ! ! D4 D(16,1,2,15) 0.2205 -DE/DX = 0.0 ! ! D5 D(1,2,9,8) -115.157 -DE/DX = 0.0 ! ! D6 D(1,2,9,12) 124.4223 -DE/DX = 0.0 ! ! D7 D(1,2,9,13) 6.0181 -DE/DX = 0.0 ! ! D8 D(15,2,9,8) 63.8021 -DE/DX = 0.0 ! ! D9 D(15,2,9,12) -56.6186 -DE/DX = 0.0 ! ! D10 D(15,2,9,13) -175.0228 -DE/DX = 0.0 ! ! D11 D(5,3,4,7) 0.1933 -DE/DX = 0.0 ! ! D12 D(5,3,4,8) 179.1432 -DE/DX = 0.0 ! ! D13 D(6,3,4,7) -179.9602 -DE/DX = 0.0 ! ! D14 D(6,3,4,8) -1.0103 -DE/DX = 0.0 ! ! D15 D(3,4,8,9) -115.1446 -DE/DX = 0.0 ! ! D16 D(3,4,8,10) 6.0336 -DE/DX = 0.0 ! ! D17 D(3,4,8,11) 124.4373 -DE/DX = 0.0 ! ! D18 D(7,4,8,9) 63.8446 -DE/DX = 0.0 ! ! D19 D(7,4,8,10) -174.9773 -DE/DX = 0.0 ! ! D20 D(7,4,8,11) -56.5736 -DE/DX = 0.0 ! ! D21 D(4,8,9,2) -176.912 -DE/DX = 0.0 ! ! D22 D(4,8,9,12) -55.999 -DE/DX = 0.0 ! ! D23 D(4,8,9,13) 61.153 -DE/DX = 0.0 ! ! D24 D(10,8,9,2) 61.1508 -DE/DX = 0.0 ! ! D25 D(10,8,9,12) -177.9362 -DE/DX = 0.0 ! ! D26 D(10,8,9,13) -60.7842 -DE/DX = 0.0 ! ! D27 D(11,8,9,2) -56.0016 -DE/DX = 0.0 ! ! D28 D(11,8,9,12) 64.9114 -DE/DX = 0.0 ! ! D29 D(11,8,9,13) -177.9366 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.793414 -0.455474 0.093657 2 6 0 1.820379 0.216445 -0.484166 3 6 0 -2.813009 -0.541935 0.726566 4 6 0 -2.000863 0.268790 0.082153 5 1 0 -3.735371 -0.197768 1.154298 6 1 0 -2.589988 -1.585700 0.851239 7 1 0 -2.257804 1.309510 -0.022187 8 6 0 -0.682587 -0.139967 -0.527518 9 6 0 0.508457 0.567002 0.173523 10 1 0 -0.549969 -1.212811 -0.452251 11 1 0 -0.672186 0.120760 -1.582624 12 1 0 0.353230 1.641780 0.127959 13 1 0 0.523250 0.280590 1.218505 14 1 0 2.720713 -0.795866 1.110306 15 1 0 1.928977 0.540577 -1.505506 16 1 0 3.703986 -0.691343 -0.423432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316112 0.000000 3 C 5.642696 4.848638 0.000000 4 C 4.848688 3.863333 1.316102 0.000000 5 H 6.619396 5.807107 1.073386 2.091815 0.000000 6 H 5.552689 4.947966 1.074583 2.092294 1.824857 7 H 5.351952 4.247328 2.072855 1.077035 2.416446 8 C 3.545135 2.528585 2.504597 1.508852 3.485878 9 C 2.504569 1.508836 3.545100 2.528629 4.422315 10 H 3.471280 2.768093 2.638377 2.141453 3.709191 11 H 3.892601 2.725554 3.217864 2.135129 4.120111 12 H 3.217786 2.135136 3.892558 2.725610 4.599344 13 H 2.638317 2.141436 3.471192 2.768137 4.285884 14 H 1.074582 2.092299 5.552820 4.948118 6.483878 15 H 2.072846 1.077029 5.351674 4.247137 6.301155 16 H 1.073386 2.091827 6.619368 5.807131 7.620819 6 7 8 9 10 6 H 0.000000 7 H 3.042279 0.000000 8 C 2.762118 2.199466 0.000000 9 C 3.833248 2.870857 1.552369 0.000000 10 H 2.449451 3.076322 1.083627 2.163237 0.000000 11 H 3.537466 2.522355 1.086892 2.162661 1.752454 12 H 4.427448 2.636370 2.162681 1.086884 3.049770 13 H 3.648311 3.214382 2.163217 1.083623 2.484647 14 H 5.375360 5.522751 3.833422 2.762073 3.648669 15 H 5.522350 4.507841 2.870517 2.199481 3.213860 16 H 6.483731 6.301377 4.422315 3.485856 4.285894 11 12 13 14 15 11 H 0.000000 12 H 2.508201 0.000000 13 H 3.049743 1.752437 0.000000 14 H 4.427622 3.537244 2.449348 0.000000 15 H 2.635952 2.522665 3.076345 3.042269 0.000000 16 H 4.599360 4.120080 3.709136 1.824857 2.416437 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821365 0.617415 -0.002165 2 6 0 -1.929618 -0.346678 -0.088561 3 6 0 2.821330 0.617473 0.001984 4 6 0 1.929648 -0.346640 0.088663 5 1 0 3.780116 0.547104 0.479411 6 1 0 2.630119 1.517597 -0.552942 7 1 0 2.156881 -1.234360 0.654632 8 6 0 0.558188 -0.308933 -0.539276 9 6 0 -0.558194 -0.308667 0.539401 10 1 0 0.451749 0.574683 -1.157450 11 1 0 0.425993 -1.177445 -1.179233 12 1 0 -0.426005 -1.176824 1.179828 13 1 0 -0.451757 0.575277 1.157101 14 1 0 -2.630301 1.517598 0.552716 15 1 0 -2.156617 -1.234340 -0.654704 16 1 0 -3.780116 0.546887 -0.479635 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153189 1.4220081 1.3774920 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18369 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194358 0.545299 0.000000 -0.000035 0.000000 0.000000 2 C 0.545299 5.269491 -0.000035 0.004569 0.000001 -0.000002 3 C 0.000000 -0.000035 5.194355 0.545297 0.396082 0.399771 4 C -0.000035 0.004569 0.545297 5.269472 -0.051328 -0.054733 5 H 0.000000 0.000001 0.396082 -0.051328 0.466463 -0.021613 6 H 0.000000 -0.000002 0.399771 -0.054733 -0.021613 0.468198 7 H 0.000000 -0.000063 -0.040747 0.397885 -0.002133 0.002314 8 C 0.000821 -0.081852 -0.079764 0.272577 0.002631 -0.001870 9 C -0.079769 0.272571 0.000820 -0.081844 -0.000068 0.000055 10 H 0.000842 0.000412 0.001737 -0.047384 0.000057 0.002200 11 H 0.000192 0.000339 0.000965 -0.048115 -0.000062 0.000058 12 H 0.000964 -0.048116 0.000192 0.000340 0.000000 0.000004 13 H 0.001736 -0.047385 0.000842 0.000412 -0.000009 0.000054 14 H 0.399770 -0.054733 0.000000 -0.000002 0.000000 0.000000 15 H -0.040748 0.397885 0.000000 -0.000063 0.000000 0.000000 16 H 0.396082 -0.051327 0.000000 0.000001 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000821 -0.079769 0.000842 0.000192 0.000964 2 C -0.000063 -0.081852 0.272571 0.000412 0.000339 -0.048116 3 C -0.040747 -0.079764 0.000820 0.001737 0.000965 0.000192 4 C 0.397885 0.272577 -0.081844 -0.047384 -0.048115 0.000340 5 H -0.002133 0.002631 -0.000068 0.000057 -0.000062 0.000000 6 H 0.002314 -0.001870 0.000055 0.002200 0.000058 0.000004 7 H 0.460075 -0.040299 -0.000068 0.002134 -0.000488 0.001576 8 C -0.040299 5.464885 0.233666 0.389220 0.385500 -0.050088 9 C -0.000068 0.233666 5.464882 -0.042660 -0.050093 0.385499 10 H 0.002134 0.389220 -0.042660 0.488035 -0.022515 0.003074 11 H -0.000488 0.385500 -0.050093 -0.022515 0.512187 -0.000966 12 H 0.001576 -0.050088 0.385499 0.003074 -0.000966 0.512176 13 H 0.000191 -0.042661 0.389219 -0.001120 0.003074 -0.022515 14 H 0.000000 0.000055 -0.001870 0.000054 0.000004 0.000058 15 H 0.000002 -0.000070 -0.040296 0.000191 0.001578 -0.000487 16 H 0.000000 -0.000068 0.002631 -0.000009 0.000000 -0.000062 13 14 15 16 1 C 0.001736 0.399770 -0.040748 0.396082 2 C -0.047385 -0.054733 0.397885 -0.051327 3 C 0.000842 0.000000 0.000000 0.000000 4 C 0.000412 -0.000002 -0.000063 0.000001 5 H -0.000009 0.000000 0.000000 0.000000 6 H 0.000054 0.000000 0.000000 0.000000 7 H 0.000191 0.000000 0.000002 0.000000 8 C -0.042661 0.000055 -0.000070 -0.000068 9 C 0.389219 -0.001870 -0.040296 0.002631 10 H -0.001120 0.000054 0.000191 -0.000009 11 H 0.003074 0.000004 0.001578 0.000000 12 H -0.022515 0.000058 -0.000487 -0.000062 13 H 0.488039 0.002200 0.002134 0.000057 14 H 0.002200 0.468199 0.002314 -0.021613 15 H 0.002134 0.002314 0.460073 -0.002133 16 H 0.000057 -0.021613 -0.002133 0.466465 Mulliken charges: 1 1 C -0.419511 2 C -0.207053 3 C -0.419514 4 C -0.207048 5 H 0.209979 6 H 0.205566 7 H 0.219622 8 C -0.452684 9 C -0.452675 10 H 0.225731 11 H 0.218343 12 H 0.218353 13 H 0.225731 14 H 0.205564 15 H 0.219620 16 H 0.209977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003970 2 C 0.012567 3 C -0.003970 4 C 0.012574 8 C -0.008610 9 C -0.008591 Electronic spatial extent (au): = 894.9601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6936 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0820 ZZZ= -0.0001 XYY= 0.0008 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3356 YYYY= -120.6431 ZZZZ= -94.9166 XXXY= -0.0005 XXXZ= 41.5785 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2567 XXZZ= -198.7028 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9412 ZZXY= 0.0012 N-N= 2.132966380222D+02 E-N=-9.647740119795D+02 KE= 2.312830150497D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|YW10612|26-Feb-2 016|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.7934135991,-0.4554744089,0.0936574339|C,1.8203 78641,0.2164445475,-0.4841658557|C,-2.8130089312,-0.5419345801,0.72656 61314|C,-2.0008629961,0.2687895769,0.0821527395|H,-3.7353714655,-0.197 7683913,1.1542983033|H,-2.5899880733,-1.5857004838,0.8512393975|H,-2.2 578042584,1.3095095919,-0.0221868678|C,-0.6825867902,-0.139966882,-0.5 275184492|C,0.508456759,0.5670024854,0.1735232273|H,-0.5499692229,-1.2 128110997,-0.4522507711|H,-0.6721855955,0.12076042,-1.582623994|H,0.35 32295469,1.6417796506,0.1279592909|H,0.5232497119,0.280589617,1.218505 033|H,2.7207127086,-0.7958657905,1.1103064508|H,1.9289773803,0.5405772 484,-1.5055058436|H,3.7039856264,-0.6913430616,-0.4234317362||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=5.507e-009|RMSF=1.297e -005|Dipole=-0.0066854,0.0610987,-0.0504325|Quadrupole=-0.3422554,0.28 2713,0.0595423,-1.0374264,-1.029067,-1.2138984|PG=C01 [X(C6H10)]||@ THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 03:13:05 2016.