Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1388. 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\anti 1 3-21 t.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 -4.82156 0.9192 0.03352 C -3.48067 1.07004 0.15927 H -5.44776 1.77858 -0.08582 H -5.25408 -0.05929 0.05359 H -3.04816 2.04853 0.1392 C 1.04777 -0.96744 0.01879 C -0.29312 -1.11829 -0.10695 H 1.67397 -1.82682 0.13814 H 1.48028 0.01104 -0.00128 H -0.72564 -2.09678 -0.08689 C -2.57942 -0.16682 0.33104 C -1.19438 0.11858 -0.27873 H -2.47196 -0.38798 1.3724 H -3.02302 -1.00334 -0.16731 H -1.30184 0.33973 -1.32009 H -0.75078 0.9551 0.21962 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(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3552 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,12) 1.54 estimate D2E/DX2 ! ! R11 R(11,12) 1.54 estimate D2E/DX2 ! ! R12 R(11,13) 1.07 estimate D2E/DX2 ! ! R13 R(11,14) 1.07 estimate D2E/DX2 ! ! R14 R(12,15) 1.07 estimate D2E/DX2 ! ! R15 R(12,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A8 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A9 A(8,6,9) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A12 A(10,7,12) 120.0 estimate D2E/DX2 ! ! A13 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A14 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A15 A(2,11,14) 109.4712 estimate D2E/DX2 ! ! A16 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A17 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A18 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,11) 109.4712 estimate D2E/DX2 ! ! A20 A(7,12,15) 109.4712 estimate D2E/DX2 ! ! A21 A(7,12,16) 109.4712 estimate D2E/DX2 ! ! A22 A(11,12,15) 109.4712 estimate D2E/DX2 ! ! A23 A(11,12,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,12,16) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 180.0 estimate D2E/DX2 ! ! D4 D(4,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,11,12) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,11,13) -90.0 estimate D2E/DX2 ! ! D7 D(1,2,11,14) 30.0 estimate D2E/DX2 ! ! D8 D(5,2,11,12) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,11,13) 90.0 estimate D2E/DX2 ! ! D10 D(5,2,11,14) -150.0 estimate D2E/DX2 ! ! D11 D(8,6,7,10) 0.0 estimate D2E/DX2 ! ! D12 D(8,6,7,12) 180.0 estimate D2E/DX2 ! ! D13 D(9,6,7,10) 179.9999 estimate D2E/DX2 ! ! D14 D(9,6,7,12) -0.0001 estimate D2E/DX2 ! ! D15 D(6,7,12,11) -150.0 estimate D2E/DX2 ! ! D16 D(6,7,12,15) 90.0 estimate D2E/DX2 ! ! D17 D(6,7,12,16) -30.0 estimate D2E/DX2 ! ! D18 D(10,7,12,11) 30.0 estimate D2E/DX2 ! ! D19 D(10,7,12,15) -90.0 estimate D2E/DX2 ! ! D20 D(10,7,12,16) 150.0 estimate D2E/DX2 ! ! D21 D(2,11,12,7) 180.0 estimate D2E/DX2 ! ! D22 D(2,11,12,15) -60.0 estimate D2E/DX2 ! ! D23 D(2,11,12,16) 60.0 estimate D2E/DX2 ! ! D24 D(13,11,12,7) 60.0 estimate D2E/DX2 ! ! D25 D(13,11,12,15) 180.0 estimate D2E/DX2 ! ! D26 D(13,11,12,16) -60.0 estimate D2E/DX2 ! ! D27 D(14,11,12,7) -60.0 estimate D2E/DX2 ! ! D28 D(14,11,12,15) 60.0 estimate D2E/DX2 ! ! D29 D(14,11,12,16) 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 -4.821565 0.919195 0.033524 2 6 0 -3.480670 1.070045 0.159267 3 1 0 -5.447760 1.778577 -0.085823 4 1 0 -5.254076 -0.059289 0.053591 5 1 0 -3.048159 2.048529 0.139200 6 6 0 1.047771 -0.967442 0.018789 7 6 0 -0.293124 -1.118291 -0.106954 8 1 0 1.673966 -1.826823 0.138136 9 1 0 1.480282 0.011043 -0.001280 10 1 0 -0.725635 -2.096776 -0.086887 11 6 0 -2.579417 -0.166822 0.331039 12 6 0 -1.194377 0.118575 -0.278726 13 1 0 -2.471956 -0.387977 1.372404 14 1 0 -3.023016 -1.003342 -0.167312 15 1 0 -1.301838 0.339731 -1.320091 16 1 0 -0.750778 0.955096 0.219624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 2.425200 3.052261 0.000000 6 C 6.165121 4.967682 7.052906 6.367042 5.087949 7 C 4.967682 3.875582 5.912915 5.075263 4.204707 8 H 7.052906 5.912915 7.985490 7.150460 6.108749 9 H 6.367042 5.075264 7.150461 6.734948 4.967682 10 H 5.087949 4.204707 6.108749 4.967682 4.756972 11 C 2.509019 1.540000 3.490808 2.691159 2.272510 12 C 3.727598 2.514809 4.569911 4.077159 2.708485 13 H 3.003658 2.148263 3.959267 3.096368 2.790944 14 H 2.640315 2.148263 3.691218 2.432624 3.067328 15 H 3.815302 2.732978 4.558768 4.203142 2.845902 16 H 4.075197 2.732978 4.778395 4.619116 2.545589 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 1.070000 2.105120 1.853294 0.000000 10 H 2.105120 1.070000 2.425200 3.052261 0.000000 11 C 3.727598 2.514809 4.569911 4.077159 2.708485 12 C 2.509019 1.540000 3.490808 2.691159 2.272510 13 H 3.815302 2.732978 4.558768 4.203142 2.845902 14 H 4.075197 2.732978 4.778395 4.619116 2.545589 15 H 3.003658 2.148263 3.959267 3.096368 2.790944 16 H 2.640315 2.148263 3.691218 2.432624 3.067328 11 12 13 14 15 11 C 0.000000 12 C 1.540000 0.000000 13 H 1.070000 2.148263 0.000000 14 H 1.070000 2.148263 1.747303 0.000000 15 H 2.148263 1.070000 3.024610 2.468846 0.000000 16 H 2.148263 1.070000 2.468846 3.024610 1.747303 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 3.077006 -0.156562 0.098496 2 6 0 1.882488 0.439273 -0.135328 3 1 0 3.965228 0.435667 0.170791 4 1 0 3.131918 -1.219232 0.210818 5 1 0 1.827576 1.501943 -0.247648 6 6 0 -3.077006 0.156562 -0.098496 7 6 0 -1.882488 -0.439273 0.135328 8 1 0 -3.965228 -0.435667 -0.170792 9 1 0 -3.131918 1.219232 -0.210816 10 1 0 -1.827576 -1.501943 0.247648 11 6 0 0.604112 -0.413094 -0.239379 12 6 0 -0.604112 0.413094 0.239379 13 1 0 0.453883 -0.707970 -1.256915 14 1 0 0.705598 -1.284486 0.373219 15 1 0 -0.453883 0.707970 1.256915 16 1 0 -0.705598 1.284486 -0.373219 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753042 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458802769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722014. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294541 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.540405 0.393662 0.400332 -0.038773 0.000000 2 C 0.540405 5.278820 -0.051049 -0.054113 0.398196 -0.000074 3 H 0.393662 -0.051049 0.465117 -0.018968 -0.001300 0.000000 4 H 0.400332 -0.054113 -0.018968 0.463262 0.001977 0.000000 5 H -0.038773 0.398196 -0.001300 0.001977 0.446657 0.000000 6 C 0.000000 -0.000074 0.000000 0.000000 0.000000 5.213514 7 C -0.000074 0.004563 0.000000 0.000000 0.000020 0.540405 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.393662 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.400332 10 H 0.000000 0.000020 0.000000 0.000000 0.000001 -0.038773 11 C -0.085311 0.277539 0.002666 -0.001583 -0.032422 0.002974 12 C 0.002974 -0.079870 -0.000074 0.000020 -0.002282 -0.085311 13 H -0.001327 -0.045504 -0.000059 0.000271 0.001060 0.000133 14 H -0.000133 -0.045351 0.000062 0.001584 0.001724 0.000064 15 H 0.000133 0.000297 -0.000003 0.000007 0.000477 -0.001327 16 H 0.000064 -0.001007 0.000001 0.000001 0.001669 -0.000133 7 8 9 10 11 12 1 C -0.000074 0.000000 0.000000 0.000000 -0.085311 0.002974 2 C 0.004563 0.000000 0.000000 0.000020 0.277539 -0.079870 3 H 0.000000 0.000000 0.000000 0.000000 0.002666 -0.000074 4 H 0.000000 0.000000 0.000000 0.000000 -0.001583 0.000020 5 H 0.000020 0.000000 0.000000 0.000001 -0.032422 -0.002282 6 C 0.540405 0.393662 0.400332 -0.038773 0.002974 -0.085311 7 C 5.278820 -0.051049 -0.054113 0.398196 -0.079870 0.277539 8 H -0.051049 0.465117 -0.018968 -0.001300 -0.000074 0.002666 9 H -0.054113 -0.018968 0.463262 0.001977 0.000020 -0.001583 10 H 0.398196 -0.001300 0.001977 0.446657 -0.002282 -0.032422 11 C -0.079870 -0.000074 0.000020 -0.002282 5.451121 0.235494 12 C 0.277539 0.002666 -0.001583 -0.032422 0.235494 5.451121 13 H 0.000297 -0.000003 0.000007 0.000477 0.382889 -0.046820 14 H -0.001007 0.000001 0.000001 0.001669 0.392744 -0.044334 15 H -0.045504 -0.000059 0.000271 0.001060 -0.046820 0.382889 16 H -0.045351 0.000062 0.001584 0.001724 -0.044334 0.392744 13 14 15 16 1 C -0.001327 -0.000133 0.000133 0.000064 2 C -0.045504 -0.045351 0.000297 -0.001007 3 H -0.000059 0.000062 -0.000003 0.000001 4 H 0.000271 0.001584 0.000007 0.000001 5 H 0.001060 0.001724 0.000477 0.001669 6 C 0.000133 0.000064 -0.001327 -0.000133 7 C 0.000297 -0.001007 -0.045504 -0.045351 8 H -0.000003 0.000001 -0.000059 0.000062 9 H 0.000007 0.000001 0.000271 0.001584 10 H 0.000477 0.001669 0.001060 0.001724 11 C 0.382889 0.392744 -0.046820 -0.044334 12 C -0.046820 -0.044334 0.382889 0.392744 13 H 0.492632 -0.022753 0.003303 -0.001510 14 H -0.022753 0.490198 -0.001510 0.003005 15 H 0.003303 -0.001510 0.492632 -0.022753 16 H -0.001510 0.003005 -0.022753 0.490198 Mulliken charges: 1 1 C -0.425466 2 C -0.222873 3 H 0.209944 4 H 0.207209 5 H 0.222995 6 C -0.425466 7 C -0.222873 8 H 0.209944 9 H 0.207209 10 H 0.222995 11 C -0.452752 12 C -0.452752 13 H 0.236906 14 H 0.224036 15 H 0.236906 16 H 0.224036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 2 C 0.000122 6 C -0.008312 7 C 0.000122 11 C 0.008191 12 C 0.008190 Electronic spatial extent (au): = 948.8990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= 0.7875 YZ= -0.7656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= 18.9091 YYYX= -0.5440 YYYZ= -3.7502 ZZZX= -0.2719 ZZZY= 1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= -3.6347 YYXZ= 1.0083 ZZXY= -1.4117 N-N= 2.109458802769D+02 E-N=-9.599511009198D+02 KE= 2.311246842126D+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 0.052410070 0.014376717 0.003669230 2 6 -0.053385047 -0.029869182 -0.001957279 3 1 -0.005651885 -0.001455405 -0.000084326 4 1 -0.005146946 -0.000052359 -0.001044579 5 1 0.004636532 0.001109803 0.001468908 6 6 -0.052410076 -0.014376722 -0.003669329 7 6 0.053385060 0.029869182 0.001957301 8 1 0.005651891 0.001455400 0.000084312 9 1 0.005146938 0.000052362 0.001044661 10 1 -0.004636536 -0.001109799 -0.001468857 11 6 0.000992666 0.035889571 -0.010057456 12 6 -0.000992659 -0.035889569 0.010057404 13 1 0.001780876 -0.003411797 0.010322598 14 1 -0.005366935 -0.007454807 -0.002328463 15 1 -0.001780883 0.003411799 -0.010322592 16 1 0.005366935 0.007454805 0.002328467 ------------------------------------------------------------------- Cartesian Forces: Max 0.053385060 RMS 0.018709222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042840195 RMS 0.009138564 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.52786243D-02 EMin= 2.36824084D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012013 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151541 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R7 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R8 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R9 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R10 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R11 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R12 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R13 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R14 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R15 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 A1 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A8 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A9 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A10 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A11 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A12 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A13 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A14 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A15 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A16 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A17 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A18 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A19 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A20 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A21 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A22 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A23 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A24 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 D1 0.00000 -0.00027 0.00000 -0.00546 -0.00542 -0.00543 D2 3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D3 3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D4 0.00000 -0.00053 0.00000 -0.01353 -0.01357 -0.01357 D5 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D6 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D7 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D8 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D9 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D10 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D11 0.00000 0.00027 0.00000 0.00546 0.00542 0.00542 D12 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D13 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D14 0.00000 0.00053 0.00000 0.01354 0.01357 0.01357 D15 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D16 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D17 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D18 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D19 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D20 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D23 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D24 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D27 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D28 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.088455 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207752D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.827631 0.929255 0.028274 2 6 0 -3.525573 1.039649 0.169332 3 1 0 -5.452544 1.794774 -0.079183 4 1 0 -5.300884 -0.033505 0.014349 5 1 0 -3.076884 2.015327 0.172242 6 6 0 1.053838 -0.977502 0.024039 7 6 0 -0.248221 -1.087896 -0.117020 8 1 0 1.678750 -1.843020 0.131496 9 1 0 1.527090 -0.014741 0.037964 10 1 0 -0.696910 -2.063573 -0.119929 11 6 0 -2.585935 -0.148654 0.339753 12 6 0 -1.187859 0.100408 -0.287440 13 1 0 -2.461635 -0.357206 1.397162 14 1 0 -3.040205 -1.012319 -0.128730 15 1 0 -1.312159 0.308959 -1.344850 16 1 0 -0.733589 0.964073 0.181043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314322 0.000000 3 H 1.072933 2.084512 0.000000 4 H 1.072879 2.080243 1.836941 0.000000 5 H 2.065283 1.073907 2.399087 3.028006 0.000000 6 C 6.182833 5.006097 7.073130 6.424462 5.103122 7 C 5.006097 3.917841 5.949470 5.163177 4.208919 8 H 7.073130 5.949470 8.008326 7.211335 6.124097 9 H 6.424462 5.163177 7.211336 6.828041 5.033467 10 H 5.103122 4.208919 6.124097 5.033467 4.731497 11 C 2.506813 1.524476 3.488534 2.736803 2.225288 12 C 3.746279 2.560414 4.593668 4.126256 2.728853 13 H 3.021056 2.142600 3.969402 3.174632 2.740050 14 H 2.643720 2.129553 3.701568 2.467634 3.042790 15 H 3.824759 2.779542 4.577373 4.227840 2.885743 16 H 4.097040 2.793031 4.798575 4.677941 2.568316 6 7 8 9 10 6 C 0.000000 7 C 1.314322 0.000000 8 H 1.072933 2.084512 0.000000 9 H 1.072879 2.080243 1.836941 0.000000 10 H 2.065283 1.073907 2.399087 3.028006 0.000000 11 C 3.746279 2.560414 4.593668 4.126256 2.728853 12 C 2.506813 1.524476 3.488534 2.736804 2.225288 13 H 3.824759 2.779542 4.577373 4.227840 2.885743 14 H 4.097040 2.793031 4.798575 4.677941 2.568316 15 H 3.021056 2.142600 3.969402 3.174632 2.740050 16 H 2.643720 2.129553 3.701568 2.467634 3.042790 11 12 13 14 15 11 C 0.000000 12 C 1.552424 0.000000 13 H 1.084924 2.160972 0.000000 14 H 1.082476 2.166689 1.758484 0.000000 15 H 2.160972 1.084924 3.046917 2.492161 0.000000 16 H 2.166688 1.082476 2.492161 3.053288 1.758484 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 3.086559 -0.139233 0.103073 2 6 0 1.912591 0.400635 -0.137312 3 1 0 3.974190 0.460309 0.165083 4 1 0 3.187526 -1.197661 0.246618 5 1 0 1.838847 1.463815 -0.269546 6 6 0 -3.086559 0.139233 -0.103073 7 6 0 -1.912591 -0.400635 0.137312 8 1 0 -3.974190 -0.460309 -0.165084 9 1 0 -3.187526 1.197661 -0.246618 10 1 0 -1.838847 -1.463815 0.269546 11 6 0 0.618239 -0.396741 -0.250762 12 6 0 -0.618239 0.396741 0.250762 13 1 0 0.458293 -0.672841 -1.287703 14 1 0 0.723619 -1.302451 0.332624 15 1 0 -0.458293 0.672841 1.287703 16 1 0 -0.723619 1.302451 -0.332624 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162848 1.2881835 1.2438667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487308101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 1 3-21 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001327 0.000244 -0.000335 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455769 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001212397 0.000696481 -0.000978439 2 6 0.004763588 -0.004426272 -0.000176123 3 1 -0.001780024 -0.001245503 0.000197005 4 1 -0.003243640 0.000121731 -0.000568453 5 1 0.002239327 0.001167734 0.001557225 6 6 -0.001212399 -0.000696477 0.000978464 7 6 -0.004763593 0.004426273 0.000176116 8 1 0.001780026 0.001245502 -0.000197021 9 1 0.003243641 -0.000121732 0.000568449 10 1 -0.002239328 -0.001167735 -0.001557223 11 6 0.000874968 0.006680785 -0.002332251 12 6 -0.000874970 -0.006680788 0.002332247 13 1 0.000473961 -0.000853138 0.000659572 14 1 0.000347408 -0.002871521 0.001469194 15 1 -0.000473957 0.000853134 -0.000659569 16 1 -0.000347407 0.002871525 -0.001469194 ------------------------------------------------------------------- Cartesian Forces: Max 0.006680788 RMS 0.002348742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004843764 RMS 0.001850572 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124923D-03 EMin= 2.34633996D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693793 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R7 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R8 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R9 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R10 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R11 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R12 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R13 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R14 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R15 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 A1 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A4 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A8 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A9 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A10 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A11 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A12 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A13 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A14 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A15 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A16 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A17 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A18 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A19 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A20 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A21 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A22 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A23 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A24 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 D1 -0.00543 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D2 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D3 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D4 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D5 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D6 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D7 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D8 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D9 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D10 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D11 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 D12 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D13 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D14 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D15 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D16 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D17 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D18 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D19 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D20 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D23 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D24 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D27 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D28 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.245520 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.799137 0.922384 -0.006557 2 6 0 -3.507114 1.030106 0.213045 3 1 0 -5.430750 1.785414 -0.095872 4 1 0 -5.281514 -0.033310 -0.105068 5 1 0 -3.060688 2.006585 0.299311 6 6 0 1.025343 -0.970631 0.058869 7 6 0 -0.266680 -1.078353 -0.160732 8 1 0 1.656956 -1.833660 0.148184 9 1 0 1.507720 -0.014936 0.157381 10 1 0 -0.713106 -2.054832 -0.246999 11 6 0 -2.560611 -0.138774 0.386457 12 6 0 -1.213183 0.090528 -0.334144 13 1 0 -2.367855 -0.293946 1.445318 14 1 0 -3.024715 -1.041497 0.001193 15 1 0 -1.405939 0.245700 -1.393005 16 1 0 -0.749079 0.993251 0.051119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314973 0.000000 3 H 1.073188 2.089569 0.000000 4 H 1.075055 2.092976 1.824860 0.000000 5 H 2.071534 1.077149 2.412941 3.042493 0.000000 6 C 6.124733 4.956801 7.021458 6.378235 5.061351 7 C 4.956801 3.884033 5.905335 5.122867 4.187476 8 H 7.021458 5.905335 7.961963 7.172710 6.084940 9 H 6.378235 5.122867 7.172710 6.794330 4.997704 10 H 5.061351 4.187476 6.084940 4.997704 4.722785 11 C 2.508289 1.514008 3.488960 2.766953 2.204595 12 C 3.695723 2.538571 4.551625 4.076657 2.736022 13 H 3.081968 2.137644 4.010029 3.310745 2.661915 14 H 2.646783 2.137552 3.713469 2.474040 3.062838 15 H 3.727457 2.758555 4.500265 4.093497 2.950059 16 H 4.051089 2.763030 4.750492 4.649859 2.536136 6 7 8 9 10 6 C 0.000000 7 C 1.314973 0.000000 8 H 1.073188 2.089569 0.000000 9 H 1.075055 2.092976 1.824860 0.000000 10 H 2.071534 1.077149 2.412941 3.042493 0.000000 11 C 3.695723 2.538571 4.551625 4.076657 2.736022 12 C 2.508289 1.514008 3.488960 2.766953 2.204595 13 H 3.727457 2.758555 4.500265 4.093497 2.950059 14 H 4.051089 2.763030 4.750493 4.649859 2.536136 15 H 3.081968 2.137644 4.010029 3.310745 2.661915 16 H 2.646783 2.137552 3.713469 2.474040 3.062838 11 12 13 14 15 11 C 0.000000 12 C 1.545124 0.000000 13 H 1.087391 2.155824 0.000000 14 H 1.085693 2.162310 1.753794 0.000000 15 H 2.155824 1.087391 3.045091 2.494214 0.000000 16 H 2.162310 1.085693 2.494214 3.053067 1.753794 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 3.056347 -0.145196 0.125498 2 6 0 1.893882 0.397624 -0.162899 3 1 0 3.951279 0.442459 0.199600 4 1 0 3.163817 -1.200779 0.298532 5 1 0 1.827063 1.460702 -0.323060 6 6 0 -3.056347 0.145196 -0.125498 7 6 0 -1.893882 -0.397624 0.162899 8 1 0 -3.951279 -0.442459 -0.199600 9 1 0 -3.163817 1.200779 -0.298532 10 1 0 -1.827063 -1.460702 0.323060 11 6 0 0.598169 -0.369612 -0.320051 12 6 0 -0.598169 0.369612 0.320051 13 1 0 0.391499 -0.517551 -1.377322 14 1 0 0.699684 -1.349983 0.135249 15 1 0 -0.391499 0.517551 1.377322 16 1 0 -0.699684 1.349983 -0.135249 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869092 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 1 3-21 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.025482 -0.000945 0.000843 Ang= -2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690495144 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001252830 -0.000148060 -0.001306277 2 6 0.002225575 -0.000880384 0.001326775 3 1 -0.000103316 0.000057877 -0.000406205 4 1 0.000119602 0.000264726 0.000161103 5 1 -0.000299851 -0.000086588 0.000987815 6 6 0.001252833 0.000148060 0.001306260 7 6 -0.002225574 0.000880384 -0.001326783 8 1 0.000103314 -0.000057877 0.000406216 9 1 -0.000119602 -0.000264725 -0.000161099 10 1 0.000299851 0.000086588 -0.000987814 11 6 -0.001392460 0.000108268 -0.000148380 12 6 0.001392456 -0.000108267 0.000148391 13 1 0.000366108 0.000411241 -0.000456633 14 1 -0.000094213 0.000056734 0.001155839 15 1 -0.000366106 -0.000411243 0.000456632 16 1 0.000094213 -0.000056733 -0.001155839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225575 RMS 0.000816022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001459747 RMS 0.000504083 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465319D-03 EMin= 1.23155068D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845459 RMS(Int)= 0.03608765 Iteration 2 RMS(Cart)= 0.04752556 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R7 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R8 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R9 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R10 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R11 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R12 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R13 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R14 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R15 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 A1 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A8 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A9 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A10 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A11 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A12 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A13 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A14 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A15 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A16 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A17 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A18 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A19 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A20 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A21 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A22 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A23 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A24 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 D1 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D2 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D3 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D4 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D5 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D6 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D7 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D8 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D9 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D10 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D11 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 D12 -3.11217 -0.00048 0.01617 -0.04393 -0.02775 -3.13992 D13 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D14 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D15 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D16 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D17 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D18 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D19 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D20 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D23 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D24 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D27 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D28 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.433572 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940809D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.739189 0.913490 -0.059308 2 6 0 -3.481834 1.026326 0.313851 3 1 0 -5.384922 1.766302 -0.151789 4 1 0 -5.185747 -0.035055 -0.298935 5 1 0 -3.074137 2.001328 0.528748 6 6 0 0.965395 -0.961737 0.111620 7 6 0 -0.291960 -1.074573 -0.261538 8 1 0 1.611128 -1.814549 0.204102 9 1 0 1.411953 -0.013192 0.351248 10 1 0 -0.699657 -2.049574 -0.476435 11 6 0 -2.512720 -0.115393 0.469843 12 6 0 -1.261074 0.067146 -0.417530 13 1 0 -2.196911 -0.182387 1.508768 14 1 0 -2.998095 -1.055752 0.223419 15 1 0 -1.576882 0.134141 -1.456455 16 1 0 -0.775699 1.007506 -0.171106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316405 0.000000 3 H 1.073691 2.094309 0.000000 4 H 1.075440 2.098894 1.818299 0.000000 5 H 2.074029 1.078436 2.420350 3.048083 0.000000 6 C 6.007327 4.875566 6.916510 6.234088 5.027083 7 C 4.875565 3.862660 5.832742 5.003114 4.222111 8 H 6.916510 5.832742 7.867266 7.043945 6.051283 9 H 6.234088 5.003114 7.043945 6.629696 4.920854 10 H 5.027083 4.222111 6.051283 4.920854 4.801911 11 C 2.509137 1.505669 3.489520 2.782544 2.190699 12 C 3.597486 2.527196 4.468095 3.927794 2.814906 13 H 3.181664 2.130690 4.088796 3.496088 2.549230 14 H 2.643721 2.139447 3.715067 2.469919 3.073230 15 H 3.543951 2.749331 4.343648 3.793730 3.109532 16 H 3.966181 2.749309 4.671304 4.533409 2.600056 6 7 8 9 10 6 C 0.000000 7 C 1.316405 0.000000 8 H 1.073691 2.094309 0.000000 9 H 1.075440 2.098894 1.818299 0.000000 10 H 2.074029 1.078436 2.420350 3.048083 0.000000 11 C 3.597486 2.527196 4.468095 3.927794 2.814906 12 C 2.509137 1.505669 3.489520 2.782544 2.190699 13 H 3.543951 2.749331 4.343647 3.793730 3.109532 14 H 3.966181 2.749309 4.671304 4.533409 2.600056 15 H 3.181664 2.130690 4.088796 3.496088 2.549230 16 H 2.643721 2.139447 3.715067 2.469919 3.073230 11 12 13 14 15 11 C 0.000000 12 C 1.545111 0.000000 13 H 1.087928 2.156080 0.000000 14 H 1.086549 2.165400 1.748365 0.000000 15 H 2.156080 1.087928 3.045845 2.501533 0.000000 16 H 2.165400 1.086549 2.501533 3.058059 1.748365 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 2.994273 -0.182665 0.151509 2 6 0 1.875335 0.420370 -0.190904 3 1 0 3.903241 0.360600 0.328862 4 1 0 3.057961 -1.248530 0.279759 5 1 0 1.856757 1.493881 -0.292165 6 6 0 -2.994273 0.182665 -0.151509 7 6 0 -1.875335 -0.420370 0.190904 8 1 0 -3.903241 -0.360600 -0.328862 9 1 0 -3.057961 1.248530 -0.279759 10 1 0 -1.856757 -1.493881 0.292165 11 6 0 0.561943 -0.265321 -0.458985 12 6 0 -0.561943 0.265321 0.458985 13 1 0 0.272919 -0.100970 -1.494862 14 1 0 0.664555 -1.338505 -0.323577 15 1 0 -0.272919 0.100970 1.494862 16 1 0 -0.664555 1.338505 0.323577 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481236 1.3424842 1.3195703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512945546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 1 3-21 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 -0.085717 -0.001581 0.002817 Ang= -9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722294. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692174744 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771879 -0.000348658 -0.001591610 2 6 -0.000731911 0.002396734 -0.000344316 3 1 0.000916113 0.000585265 0.000246807 4 1 0.001313319 -0.000287420 0.001092102 5 1 -0.001242745 -0.000516683 0.000447343 6 6 0.000771874 0.000348654 0.001591629 7 6 0.000731911 -0.002396735 0.000344339 8 1 -0.000916110 -0.000585264 -0.000246817 9 1 -0.001313317 0.000287422 -0.001092112 10 1 0.001242748 0.000516683 -0.000447351 11 6 -0.001839173 -0.004107459 0.003031985 12 6 0.001839177 0.004107458 -0.003031998 13 1 0.000723471 0.000562713 -0.001130972 14 1 -0.000116356 0.001163287 -0.000296604 15 1 -0.000723477 -0.000562707 0.001130970 16 1 0.000116357 -0.001163290 0.000296604 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107459 RMS 0.001427763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317649 RMS 0.000813544 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532624D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699639 RMS(Int)= 0.00211504 Iteration 2 RMS(Cart)= 0.00283413 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R7 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R8 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R9 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R10 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R11 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R12 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R13 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R14 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R15 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 A1 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A8 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A9 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A10 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A11 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A12 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A13 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A14 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A15 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A16 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A17 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A18 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A19 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A20 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A21 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A22 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A23 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A24 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 D1 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D2 3.13992 0.00006 0.00830 -0.01047 -0.00215 3.13776 D3 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D4 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D5 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D6 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D7 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D8 -0.99880 -0.00015 -0.07976 -0.07028 -0.15004 -1.14883 D9 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D10 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D11 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 D12 -3.13992 -0.00006 -0.00830 0.01047 0.00216 -3.13776 D13 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D14 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D15 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D16 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D17 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D18 0.99880 0.00015 0.07976 0.07028 0.15004 1.14883 D19 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94801 D20 3.12920 -0.00002 0.08247 0.06151 0.14399 -3.01000 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D23 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D24 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D27 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D28 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.220620 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.699123 0.911559 -0.092601 2 6 0 -3.468084 1.031674 0.355948 3 1 0 -5.357210 1.755443 -0.177773 4 1 0 -5.111232 -0.038762 -0.379992 5 1 0 -3.098817 2.001820 0.645495 6 6 0 0.925329 -0.959806 0.144914 7 6 0 -0.305710 -1.079920 -0.303635 8 1 0 1.583416 -1.803689 0.230085 9 1 0 1.337438 -0.009484 0.432305 10 1 0 -0.674977 -2.050066 -0.593182 11 6 0 -2.487138 -0.102157 0.509094 12 6 0 -1.286656 0.053910 -0.456781 13 1 0 -2.107408 -0.126620 1.526926 14 1 0 -2.980436 -1.051100 0.323223 15 1 0 -1.666386 0.078373 -1.474613 16 1 0 -0.793358 1.002853 -0.270910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315706 0.000000 3 H 1.073532 2.092247 0.000000 4 H 1.074960 2.094607 1.822243 0.000000 5 H 2.072301 1.077673 2.416363 3.043914 0.000000 6 C 5.932359 4.828313 6.851788 6.128941 5.021510 7 C 4.828313 3.859338 5.794202 4.917609 4.266077 8 H 6.851788 5.794202 7.810637 6.950214 6.047956 9 H 6.128941 4.917609 6.950214 6.499694 4.875567 10 H 5.021510 4.266077 6.047956 4.875567 4.881301 11 C 2.506498 1.507077 3.487087 2.771346 2.195330 12 C 3.537389 2.524912 4.420687 3.826469 2.879808 13 H 3.227642 2.136416 4.124242 3.559075 2.508001 14 H 2.641747 2.139350 3.711702 2.461632 3.072164 15 H 3.435353 2.739681 4.256352 3.616473 3.200994 16 H 3.910899 2.747351 4.626425 4.443073 2.674485 6 7 8 9 10 6 C 0.000000 7 C 1.315706 0.000000 8 H 1.073532 2.092247 0.000000 9 H 1.074960 2.094607 1.822243 0.000000 10 H 2.072301 1.077673 2.416363 3.043914 0.000000 11 C 3.537389 2.524912 4.420687 3.826470 2.879808 12 C 2.506498 1.507077 3.487087 2.771346 2.195330 13 H 3.435353 2.739681 4.256353 3.616473 3.200994 14 H 3.910899 2.747351 4.626425 4.443073 2.674486 15 H 3.227642 2.136416 4.124242 3.559075 2.508001 16 H 2.641747 2.139350 3.711702 2.461632 3.072164 11 12 13 14 15 11 C 0.000000 12 C 1.548687 0.000000 13 H 1.086635 2.154372 0.000000 14 H 1.085533 2.167567 1.750926 0.000000 15 H 2.154372 1.086635 3.040684 2.496928 0.000000 16 H 2.167567 1.085533 2.496928 3.058599 1.750926 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 2.954307 -0.222505 0.144155 2 6 0 1.868335 0.456010 -0.158111 3 1 0 3.875692 0.265334 0.400153 4 1 0 2.976736 -1.297180 0.133697 5 1 0 1.893087 1.533349 -0.147775 6 6 0 -2.954307 0.222505 -0.144154 7 6 0 -1.868335 -0.456010 0.158111 8 1 0 -3.875692 -0.265334 -0.400153 9 1 0 -2.976736 1.297180 -0.133697 10 1 0 -1.893087 -1.533349 0.147775 11 6 0 0.541624 -0.153555 -0.531669 12 6 0 -0.541624 0.153555 0.531669 13 1 0 0.208071 0.244944 -1.485984 14 1 0 0.642733 -1.228347 -0.645612 15 1 0 -0.208071 -0.244944 1.485984 16 1 0 -0.642733 1.228347 0.645612 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220184 1.3653891 1.3484932 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 213.1938095795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 1 3-21 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 -0.086927 -0.000968 0.002056 Ang= -9.98 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=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692458176 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001356515 -0.000463010 0.000396610 2 6 -0.000299139 0.001250236 0.001762605 3 1 0.000523700 0.000285256 -0.000485353 4 1 0.000677432 -0.000055462 -0.000150052 5 1 -0.000163787 -0.000189445 -0.000817282 6 6 0.001356527 0.000463018 -0.000396650 7 6 0.000299149 -0.001250232 -0.001762644 8 1 -0.000523708 -0.000285260 0.000485375 9 1 -0.000677437 0.000055459 0.000150068 10 1 0.000163782 0.000189442 0.000817298 11 6 -0.000925158 -0.001673969 0.001450364 12 6 0.000925150 0.001673971 -0.001450340 13 1 -0.000136750 0.000249506 -0.000631583 14 1 -0.000003508 0.000547360 -0.000366738 15 1 0.000136755 -0.000249511 0.000631583 16 1 0.000003508 -0.000547359 0.000366739 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762644 RMS 0.000802424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032721 RMS 0.000475288 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48879502D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86286 0.14354 -0.00641 Iteration 1 RMS(Cart)= 0.00877881 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R7 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R8 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R9 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R10 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R11 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R12 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R13 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R14 2.05344 -0.00065 0.00034 -0.00230 -0.00196 2.05148 R15 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 A1 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A8 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A9 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A10 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A11 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A12 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A13 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A14 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A15 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A16 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A17 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A18 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A19 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A20 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A21 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A22 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A23 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A24 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 D1 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D2 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D3 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D4 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D5 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D6 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D7 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D8 -1.14883 0.00031 0.01887 -0.00048 0.01840 -1.13043 D9 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D10 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D11 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 D12 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D13 3.12748 0.00057 0.00434 0.01681 0.02114 -3.13457 D14 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D15 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D16 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D17 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D18 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D19 -0.94801 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D20 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D23 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D24 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D25 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D27 -1.01051 -0.00018 0.00095 -0.00518 -0.00423 -1.01475 D28 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.027228 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020960D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.697219 0.909197 -0.086776 2 6 0 -3.468340 1.031523 0.368466 3 1 0 -5.349149 1.755348 -0.192180 4 1 0 -5.102584 -0.043050 -0.376700 5 1 0 -3.095930 2.004226 0.642773 6 6 0 0.923426 -0.957444 0.139089 7 6 0 -0.305454 -1.079769 -0.316153 8 1 0 1.575355 -1.803594 0.244493 9 1 0 1.328790 -0.005197 0.429013 10 1 0 -0.677864 -2.052472 -0.590460 11 6 0 -2.485913 -0.104990 0.512582 12 6 0 -1.287880 0.056744 -0.460269 13 1 0 -2.100319 -0.134757 1.526953 14 1 0 -2.981118 -1.050958 0.320539 15 1 0 -1.673475 0.086511 -1.474641 16 1 0 -0.792676 1.002712 -0.268227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316189 0.000000 3 H 1.073356 2.091815 0.000000 4 H 1.074779 2.093020 1.824576 0.000000 5 H 2.072548 1.077072 2.415798 3.042585 0.000000 6 C 5.926805 4.826614 6.842088 6.116776 5.018008 7 C 4.826614 3.863950 5.787238 4.908249 4.268175 8 H 6.842088 5.787237 7.797789 6.933993 6.039787 9 H 6.116776 4.908249 6.933993 6.481757 4.864321 10 H 5.018008 4.268175 6.039787 4.864321 4.881056 11 C 2.505530 1.509170 3.486497 2.764349 2.199514 12 C 3.534086 2.528122 4.410332 3.816924 2.877226 13 H 3.230767 2.138641 4.133136 3.556108 2.519576 14 H 2.636877 2.139255 3.707534 2.450029 3.074275 15 H 3.427246 2.740735 4.235599 3.602922 3.191308 16 H 3.909875 2.750524 4.618840 4.436292 2.671690 6 7 8 9 10 6 C 0.000000 7 C 1.316189 0.000000 8 H 1.073356 2.091815 0.000000 9 H 1.074779 2.093020 1.824576 0.000000 10 H 2.072548 1.077072 2.415798 3.042585 0.000000 11 C 3.534086 2.528122 4.410332 3.816923 2.877226 12 C 2.505530 1.509170 3.486497 2.764349 2.199514 13 H 3.427246 2.740735 4.235599 3.602922 3.191308 14 H 3.909875 2.750524 4.618840 4.436292 2.671690 15 H 3.230767 2.138641 4.133136 3.556108 2.519576 16 H 2.636877 2.139255 3.707534 2.450029 3.074275 11 12 13 14 15 11 C 0.000000 12 C 1.551734 0.000000 13 H 1.085596 2.155407 0.000000 14 H 1.084879 2.168805 1.752332 0.000000 15 H 2.155407 1.085596 3.039855 2.495282 0.000000 16 H 2.168805 1.084879 2.495282 3.058346 1.752332 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 2.951443 -0.223958 0.143457 2 6 0 1.869413 0.458581 -0.165907 3 1 0 3.867097 0.261665 0.422459 4 1 0 2.966315 -1.298592 0.133900 5 1 0 1.892253 1.535059 -0.138383 6 6 0 -2.951443 0.223958 -0.143457 7 6 0 -1.869413 -0.458581 0.165907 8 1 0 -3.867097 -0.261665 -0.422459 9 1 0 -2.966315 1.298592 -0.133900 10 1 0 -1.892253 -1.535059 0.138383 11 6 0 0.540491 -0.154145 -0.534863 12 6 0 -0.540491 0.154145 0.534863 13 1 0 0.201469 0.242371 -1.486891 14 1 0 0.643983 -1.228587 -0.643607 15 1 0 -0.201469 -0.242371 1.486892 16 1 0 -0.643983 1.228587 0.643607 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503300 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 213.1578617975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 1 3-21 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000040 0.000133 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095980 -0.000008414 -0.000337122 2 6 0.000309772 0.000046790 -0.000911412 3 1 -0.000117757 -0.000020234 0.000288954 4 1 0.000028002 0.000022638 0.000228664 5 1 -0.000097766 -0.000157343 0.000256951 6 6 -0.000095983 0.000008412 0.000337135 7 6 -0.000309781 -0.000046793 0.000911439 8 1 0.000117760 0.000020235 -0.000288961 9 1 -0.000028000 -0.000022636 -0.000228672 10 1 0.000097769 0.000157345 -0.000256963 11 6 -0.000461420 -0.000228308 0.000981999 12 6 0.000461425 0.000228307 -0.000982010 13 1 0.000007112 -0.000080502 -0.000018267 14 1 -0.000083714 0.000146575 -0.000048318 15 1 -0.000007114 0.000080504 0.000018266 16 1 0.000083714 -0.000146575 0.000048317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982010 RMS 0.000327271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552718 RMS 0.000150747 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94952609D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75796 0.28974 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253628 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R7 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R8 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R9 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R10 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R11 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R12 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R13 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R14 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R15 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 A1 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A8 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A9 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A10 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A11 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A12 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A13 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A14 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A15 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A16 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A17 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A18 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A19 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A20 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A21 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A22 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A23 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A24 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 D1 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D2 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D3 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D4 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D5 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D6 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D7 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D8 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D9 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D10 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D11 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 D12 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D13 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D14 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D15 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D16 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D17 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D18 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D19 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D20 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D23 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D24 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D27 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D28 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030167 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468025D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.703564 0.910216 -0.084372 2 6 0 -3.469995 1.033079 0.358049 3 1 0 -5.356526 1.756237 -0.184562 4 1 0 -5.113298 -0.043445 -0.362799 5 1 0 -3.094581 2.005781 0.627483 6 6 0 0.929770 -0.958462 0.136685 7 6 0 -0.303799 -1.081326 -0.305736 8 1 0 1.582732 -1.804483 0.236875 9 1 0 1.339505 -0.004801 0.415111 10 1 0 -0.679213 -2.054028 -0.575171 11 6 0 -2.491102 -0.105956 0.506740 12 6 0 -1.282692 0.057709 -0.454428 13 1 0 -2.116278 -0.141974 1.524882 14 1 0 -2.987572 -1.048991 0.304575 15 1 0 -1.657516 0.093727 -1.472569 16 1 0 -0.786222 1.000745 -0.252263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316254 0.000000 3 H 1.073382 2.091981 0.000000 4 H 1.074650 2.092600 1.824770 0.000000 5 H 2.072638 1.076884 2.416213 3.042237 0.000000 6 C 5.939299 4.834581 6.854948 6.132326 5.022253 7 C 4.834581 3.864727 5.796248 4.920542 4.264926 8 H 6.854948 5.796248 7.810867 6.949654 6.045490 9 H 6.132326 4.920542 6.949654 6.499639 4.873260 10 H 5.022253 4.264926 6.045490 4.873260 4.874672 11 C 2.505396 1.509219 3.486591 2.763317 2.199590 12 C 3.544866 2.528983 4.421985 3.833037 2.872013 13 H 3.223484 2.138877 4.126089 3.543328 2.524926 14 H 2.633325 2.137898 3.704120 2.444427 3.073655 15 H 3.445599 2.742011 4.255065 3.632195 3.182975 16 H 3.921983 2.752483 4.632821 4.452656 2.666941 6 7 8 9 10 6 C 0.000000 7 C 1.316254 0.000000 8 H 1.073382 2.091981 0.000000 9 H 1.074650 2.092600 1.824770 0.000000 10 H 2.072638 1.076884 2.416213 3.042237 0.000000 11 C 3.544866 2.528983 4.421985 3.833037 2.872013 12 C 2.505396 1.509219 3.486591 2.763317 2.199590 13 H 3.445599 2.742011 4.255065 3.632195 3.182975 14 H 3.921983 2.752483 4.632821 4.452656 2.666941 15 H 3.223484 2.138877 4.126089 3.543328 2.524926 16 H 2.633325 2.137898 3.704120 2.444427 3.073655 11 12 13 14 15 11 C 0.000000 12 C 1.552702 0.000000 13 H 1.085543 2.156944 0.000000 14 H 1.084744 2.169674 1.752422 0.000000 15 H 2.156944 1.085543 3.041502 2.496617 0.000000 16 H 2.169674 1.084744 2.496617 3.058991 1.752422 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 2.958021 -0.217310 0.147325 2 6 0 1.870761 0.452826 -0.170966 3 1 0 3.874369 0.278775 0.404923 4 1 0 2.977738 -1.291691 0.161055 5 1 0 1.889698 1.529540 -0.173657 6 6 0 -2.958021 0.217310 -0.147325 7 6 0 -1.870761 -0.452826 0.170966 8 1 0 -3.874369 -0.278775 -0.404923 9 1 0 -2.977738 1.291691 -0.161055 10 1 0 -1.889698 -1.529540 0.173657 11 6 0 0.544782 -0.175225 -0.524623 12 6 0 -0.544782 0.175225 0.524623 13 1 0 0.212950 0.181113 -1.494836 14 1 0 0.651189 -1.252883 -0.587872 15 1 0 -0.212950 -0.181113 1.494836 16 1 0 -0.651189 1.252883 0.587872 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364499 1.3627371 1.3452940 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 213.0628343499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 1 3-21 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015911 0.000239 -0.000295 Ang= 1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153441 0.000046693 -0.000002096 2 6 -0.000075774 -0.000180879 -0.000053697 3 1 -0.000010013 -0.000011470 0.000017854 4 1 -0.000010771 0.000008539 0.000003949 5 1 0.000033836 0.000012887 0.000026923 6 6 -0.000153443 -0.000046694 0.000002102 7 6 0.000075776 0.000180879 0.000053694 8 1 0.000010014 0.000011470 -0.000017856 9 1 0.000010772 -0.000008539 -0.000003950 10 1 -0.000033837 -0.000012887 -0.000026921 11 6 -0.000209033 0.000133089 -0.000021982 12 6 0.000209034 -0.000133090 0.000021982 13 1 0.000084397 0.000033727 -0.000006697 14 1 0.000023195 -0.000031198 -0.000016810 15 1 -0.000084397 -0.000033726 0.000006697 16 1 -0.000023196 0.000031198 0.000016810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209034 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151905 RMS 0.000044177 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18217628D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325351 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R7 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R8 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R9 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R10 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R11 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R12 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R13 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R14 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R15 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 A1 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A8 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A9 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A10 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A11 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A12 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A13 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A14 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A15 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A16 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A17 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A18 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A19 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A20 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A21 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A22 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A23 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A24 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 D1 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D2 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D3 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D4 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D5 2.00725 0.00000 -0.00596 0.00006 -0.00590 2.00135 D6 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D7 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D8 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D9 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D10 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D11 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 D12 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D13 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D14 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D15 -2.00725 0.00000 0.00596 -0.00006 0.00590 -2.00135 D16 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D17 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D18 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D19 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D20 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D23 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D24 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D27 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D28 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008224 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.701776 0.910082 -0.085660 2 6 0 -3.469409 1.032687 0.359808 3 1 0 -5.355068 1.755893 -0.185451 4 1 0 -5.110534 -0.043245 -0.366639 5 1 0 -3.094999 2.005098 0.631836 6 6 0 0.927982 -0.958328 0.137973 7 6 0 -0.304385 -1.080934 -0.307495 8 1 0 1.581274 -1.804139 0.237763 9 1 0 1.336740 -0.005002 0.418952 10 1 0 -0.678794 -2.053345 -0.579523 11 6 0 -2.490000 -0.105531 0.508234 12 6 0 -1.283794 0.057285 -0.455921 13 1 0 -2.112219 -0.139378 1.525374 14 1 0 -2.986121 -1.049364 0.308814 15 1 0 -1.661575 0.091132 -1.473061 16 1 0 -0.787673 1.001117 -0.256501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 H 2.072580 1.076924 2.416189 3.042209 0.000000 6 C 5.935919 4.832225 6.851884 6.128269 5.020973 7 C 4.832225 3.863944 5.794125 4.917252 4.265380 8 H 6.851884 5.794125 7.808059 6.945959 6.044263 9 H 6.128269 4.917252 6.945959 6.495071 4.870948 10 H 5.020973 4.265380 6.044263 4.870948 4.876104 11 C 2.505221 1.508912 3.486361 2.763418 2.199104 12 C 3.542168 2.528584 4.419694 3.829101 2.873614 13 H 3.225306 2.138749 4.127353 3.546667 2.522508 14 H 2.634105 2.138014 3.704818 2.445740 3.073424 15 H 3.440695 2.741204 4.251030 3.624575 3.185681 16 H 3.918887 2.751825 4.629885 4.448589 2.668497 6 7 8 9 10 6 C 0.000000 7 C 1.316131 0.000000 8 H 1.073380 2.091899 0.000000 9 H 1.074646 2.092521 1.824698 0.000000 10 H 2.072580 1.076924 2.416189 3.042209 0.000000 11 C 3.542168 2.528584 4.419694 3.829101 2.873614 12 C 2.505221 1.508912 3.486361 2.763418 2.199104 13 H 3.440695 2.741204 4.251030 3.624575 3.185681 14 H 3.918887 2.751825 4.629885 4.448589 2.668497 15 H 3.225306 2.138749 4.127353 3.546667 2.522508 16 H 2.634105 2.138014 3.704818 2.445740 3.073424 11 12 13 14 15 11 C 0.000000 12 C 1.552751 0.000000 13 H 1.085559 2.156500 0.000000 14 H 1.084769 2.169656 1.752655 0.000000 15 H 2.156500 1.085559 3.040860 2.496043 0.000000 16 H 2.169656 1.084769 2.496043 3.058959 1.752655 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 2.956243 -0.218949 0.146530 2 6 0 1.870200 0.454176 -0.169087 3 1 0 3.872959 0.274552 0.407748 4 1 0 2.974881 -1.293409 0.153823 5 1 0 1.890260 1.530906 -0.165356 6 6 0 -2.956243 0.218949 -0.146530 7 6 0 -1.870200 -0.454176 0.169087 8 1 0 -3.872959 -0.274552 -0.407748 9 1 0 -2.974881 1.293409 -0.153823 10 1 0 -1.890260 -1.530906 0.165356 11 6 0 0.543872 -0.169748 -0.527397 12 6 0 -0.543872 0.169748 0.527397 13 1 0 0.210047 0.197587 -1.492832 14 1 0 0.649511 -1.246742 -0.602559 15 1 0 -0.210047 -0.197587 1.492832 16 1 0 -0.649511 1.246742 0.602559 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977081568 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\anti 1 3-21 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004163 -0.000056 0.000067 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024309 0.000011231 0.000003181 2 6 0.000025273 -0.000010940 -0.000003645 3 1 0.000002641 -0.000002006 -0.000006789 4 1 -0.000004767 -0.000004443 -0.000000598 5 1 -0.000000054 0.000006491 0.000007996 6 6 0.000024310 -0.000011230 -0.000003184 7 6 -0.000025274 0.000010940 0.000003647 8 1 -0.000002642 0.000002005 0.000006790 9 1 0.000004767 0.000004443 0.000000599 10 1 0.000000054 -0.000006491 -0.000007996 11 6 -0.000064750 0.000015489 0.000045127 12 6 0.000064750 -0.000015489 -0.000045127 13 1 0.000001480 -0.000003350 -0.000000757 14 1 0.000019416 -0.000003032 -0.000003035 15 1 -0.000001480 0.000003349 0.000000757 16 1 -0.000019415 0.000003031 0.000003035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064750 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059774 RMS 0.000010275 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.12D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52203608D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99729 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017136 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R7 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R8 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R9 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R10 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R11 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R12 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R13 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R14 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R15 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 A1 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A8 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A9 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A10 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A11 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A12 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A13 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A14 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A15 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A16 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A17 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A18 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A19 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A20 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A21 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A22 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A23 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A24 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 D1 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D2 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D3 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D4 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D5 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D6 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D7 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D8 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D9 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D10 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D11 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 D12 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D13 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D14 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D15 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D16 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D17 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D18 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D19 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D20 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D23 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D24 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D27 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D28 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036935D-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(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(2,11) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3161 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0746 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0769 -DE/DX = 0.0 ! ! R10 R(7,12) 1.5089 -DE/DX = 0.0 ! ! R11 R(11,12) 1.5528 -DE/DX = 0.0001 ! ! R12 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R13 R(11,14) 1.0848 -DE/DX = 0.0 ! ! R14 R(12,15) 1.0856 -DE/DX = 0.0 ! ! R15 R(12,16) 1.0848 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8675 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3095 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,2,11) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,2,11) 115.5065 -DE/DX = 0.0 ! ! A7 A(7,6,8) 121.8675 -DE/DX = 0.0 ! ! A8 A(7,6,9) 121.8227 -DE/DX = 0.0 ! ! A9 A(8,6,9) 116.3095 -DE/DX = 0.0 ! ! A10 A(6,7,10) 119.6797 -DE/DX = 0.0 ! ! A11 A(6,7,12) 124.8058 -DE/DX = 0.0 ! ! A12 A(10,7,12) 115.5065 -DE/DX = 0.0 ! ! A13 A(2,11,12) 111.3488 -DE/DX = 0.0 ! ! A14 A(2,11,13) 109.9726 -DE/DX = 0.0 ! ! A15 A(2,11,14) 109.9612 -DE/DX = 0.0 ! ! A16 A(12,11,13) 108.3445 -DE/DX = 0.0 ! ! A17 A(12,11,14) 109.4122 -DE/DX = 0.0 ! ! A18 A(13,11,14) 107.715 -DE/DX = 0.0 ! ! A19 A(7,12,11) 111.3488 -DE/DX = 0.0 ! ! A20 A(7,12,15) 109.9726 -DE/DX = 0.0 ! ! A21 A(7,12,16) 109.9612 -DE/DX = 0.0 ! ! A22 A(11,12,15) 108.3445 -DE/DX = 0.0 ! ! A23 A(11,12,16) 109.4122 -DE/DX = 0.0 ! ! A24 A(15,12,16) 107.715 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.1899 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) -179.1081 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -179.9897 -DE/DX = 0.0 ! ! D4 D(4,1,2,11) 1.0921 -DE/DX = 0.0 ! ! D5 D(1,2,11,12) 114.6688 -DE/DX = 0.0 ! ! D6 D(1,2,11,13) -125.2257 -DE/DX = 0.0 ! ! D7 D(1,2,11,14) -6.7722 -DE/DX = 0.0 ! ! D8 D(5,2,11,12) -64.2899 -DE/DX = 0.0 ! ! D9 D(5,2,11,13) 55.8156 -DE/DX = 0.0 ! ! D10 D(5,2,11,14) 174.2691 -DE/DX = 0.0 ! ! D11 D(8,6,7,10) 0.1899 -DE/DX = 0.0 ! ! D12 D(8,6,7,12) 179.1081 -DE/DX = 0.0 ! ! D13 D(9,6,7,10) 179.9897 -DE/DX = 0.0 ! ! D14 D(9,6,7,12) -1.0921 -DE/DX = 0.0 ! ! D15 D(6,7,12,11) -114.6688 -DE/DX = 0.0 ! ! D16 D(6,7,12,15) 125.2257 -DE/DX = 0.0 ! ! D17 D(6,7,12,16) 6.7722 -DE/DX = 0.0 ! ! D18 D(10,7,12,11) 64.2899 -DE/DX = 0.0 ! ! D19 D(10,7,12,15) -55.8156 -DE/DX = 0.0 ! ! D20 D(10,7,12,16) -174.2692 -DE/DX = 0.0 ! ! D21 D(2,11,12,7) 180.0 -DE/DX = 0.0 ! ! D22 D(2,11,12,15) -58.9374 -DE/DX = 0.0 ! ! D23 D(2,11,12,16) 58.2398 -DE/DX = 0.0 ! ! D24 D(13,11,12,7) 58.9374 -DE/DX = 0.0 ! ! D25 D(13,11,12,15) 180.0 -DE/DX = 0.0 ! ! D26 D(13,11,12,16) -62.8228 -DE/DX = 0.0 ! ! D27 D(14,11,12,7) -58.2398 -DE/DX = 0.0 ! ! D28 D(14,11,12,15) 62.8228 -DE/DX = 0.0 ! ! D29 D(14,11,12,16) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.701776 0.910082 -0.085660 2 6 0 -3.469409 1.032687 0.359808 3 1 0 -5.355068 1.755893 -0.185451 4 1 0 -5.110534 -0.043245 -0.366639 5 1 0 -3.094999 2.005098 0.631836 6 6 0 0.927982 -0.958328 0.137973 7 6 0 -0.304385 -1.080934 -0.307495 8 1 0 1.581274 -1.804139 0.237763 9 1 0 1.336740 -0.005002 0.418952 10 1 0 -0.678794 -2.053345 -0.579523 11 6 0 -2.490000 -0.105531 0.508234 12 6 0 -1.283794 0.057285 -0.455921 13 1 0 -2.112219 -0.139378 1.525374 14 1 0 -2.986121 -1.049364 0.308814 15 1 0 -1.661575 0.091132 -1.473061 16 1 0 -0.787673 1.001117 -0.256501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316131 0.000000 3 H 1.073380 2.091899 0.000000 4 H 1.074646 2.092521 1.824698 0.000000 5 H 2.072580 1.076924 2.416189 3.042209 0.000000 6 C 5.935919 4.832225 6.851884 6.128269 5.020973 7 C 4.832225 3.863944 5.794125 4.917252 4.265380 8 H 6.851884 5.794125 7.808059 6.945959 6.044263 9 H 6.128269 4.917252 6.945959 6.495071 4.870948 10 H 5.020973 4.265380 6.044263 4.870948 4.876104 11 C 2.505221 1.508912 3.486361 2.763418 2.199104 12 C 3.542168 2.528584 4.419694 3.829101 2.873614 13 H 3.225306 2.138749 4.127353 3.546667 2.522508 14 H 2.634105 2.138014 3.704818 2.445740 3.073424 15 H 3.440695 2.741204 4.251030 3.624575 3.185681 16 H 3.918887 2.751825 4.629885 4.448589 2.668497 6 7 8 9 10 6 C 0.000000 7 C 1.316131 0.000000 8 H 1.073380 2.091899 0.000000 9 H 1.074646 2.092521 1.824698 0.000000 10 H 2.072580 1.076924 2.416189 3.042209 0.000000 11 C 3.542168 2.528584 4.419694 3.829101 2.873614 12 C 2.505221 1.508912 3.486361 2.763418 2.199104 13 H 3.440695 2.741204 4.251030 3.624575 3.185681 14 H 3.918887 2.751825 4.629885 4.448589 2.668497 15 H 3.225306 2.138749 4.127353 3.546667 2.522508 16 H 2.634105 2.138014 3.704818 2.445740 3.073424 11 12 13 14 15 11 C 0.000000 12 C 1.552751 0.000000 13 H 1.085559 2.156500 0.000000 14 H 1.084769 2.169656 1.752655 0.000000 15 H 2.156500 1.085559 3.040860 2.496043 0.000000 16 H 2.169656 1.084769 2.496043 3.058959 1.752655 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 2.956243 -0.218949 0.146530 2 6 0 1.870200 0.454176 -0.169087 3 1 0 3.872959 0.274552 0.407748 4 1 0 2.974881 -1.293409 0.153823 5 1 0 1.890260 1.530906 -0.165356 6 6 0 -2.956243 0.218949 -0.146530 7 6 0 -1.870200 -0.454176 0.169087 8 1 0 -3.872959 -0.274552 -0.407748 9 1 0 -2.974881 1.293409 -0.153823 10 1 0 -1.890260 -1.530906 0.165356 11 6 0 0.543872 -0.169748 -0.527397 12 6 0 -0.543872 0.169748 0.527397 13 1 0 0.210047 0.197587 -1.492832 14 1 0 0.649511 -1.246742 -0.602559 15 1 0 -0.210047 -0.197587 1.492832 16 1 0 -0.649511 1.246742 0.602559 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.544571 0.396010 0.399805 -0.040980 0.000000 2 C 0.544571 5.268853 -0.051141 -0.054808 0.398238 -0.000055 3 H 0.396010 -0.051141 0.466151 -0.021668 -0.002115 0.000000 4 H 0.399805 -0.054808 -0.021668 0.469531 0.002310 0.000000 5 H -0.040980 0.398238 -0.002115 0.002310 0.459301 0.000002 6 C 0.000000 -0.000055 0.000000 0.000000 0.000002 5.195556 7 C -0.000055 0.004460 0.000001 -0.000001 -0.000032 0.544571 8 H 0.000000 0.000001 0.000000 0.000000 0.000000 0.396010 9 H 0.000000 -0.000001 0.000000 0.000000 0.000000 0.399805 10 H 0.000002 -0.000032 0.000000 0.000000 0.000000 -0.040980 11 C -0.080102 0.273842 0.002628 -0.001951 -0.040147 0.000763 12 C 0.000763 -0.082180 -0.000070 0.000056 -0.000137 -0.080102 13 H 0.000950 -0.045509 -0.000059 0.000058 -0.000553 0.000918 14 H 0.001785 -0.049643 0.000055 0.002263 0.002211 0.000182 15 H 0.000918 0.000959 -0.000010 0.000062 0.000209 0.000950 16 H 0.000182 -0.000107 0.000000 0.000003 0.001403 0.001785 7 8 9 10 11 12 1 C -0.000055 0.000000 0.000000 0.000002 -0.080102 0.000763 2 C 0.004460 0.000001 -0.000001 -0.000032 0.273842 -0.082180 3 H 0.000001 0.000000 0.000000 0.000000 0.002628 -0.000070 4 H -0.000001 0.000000 0.000000 0.000000 -0.001951 0.000056 5 H -0.000032 0.000000 0.000000 0.000000 -0.040147 -0.000137 6 C 0.544571 0.396010 0.399805 -0.040980 0.000763 -0.080102 7 C 5.268853 -0.051141 -0.054808 0.398238 -0.082180 0.273842 8 H -0.051141 0.466151 -0.021668 -0.002115 -0.000070 0.002628 9 H -0.054808 -0.021668 0.469531 0.002310 0.000056 -0.001951 10 H 0.398238 -0.002115 0.002310 0.459301 -0.000137 -0.040147 11 C -0.082180 -0.000070 0.000056 -0.000137 5.462989 0.234554 12 C 0.273842 0.002628 -0.001951 -0.040147 0.234554 5.462989 13 H 0.000959 -0.000010 0.000062 0.000209 0.382656 -0.049134 14 H -0.000107 0.000000 0.000003 0.001403 0.391661 -0.043498 15 H -0.045509 -0.000059 0.000058 -0.000553 -0.049134 0.382656 16 H -0.049643 0.000055 0.002263 0.002211 -0.043498 0.391661 13 14 15 16 1 C 0.000950 0.001785 0.000918 0.000182 2 C -0.045509 -0.049643 0.000959 -0.000107 3 H -0.000059 0.000055 -0.000010 0.000000 4 H 0.000058 0.002263 0.000062 0.000003 5 H -0.000553 0.002211 0.000209 0.001403 6 C 0.000918 0.000182 0.000950 0.001785 7 C 0.000959 -0.000107 -0.045509 -0.049643 8 H -0.000010 0.000000 -0.000059 0.000055 9 H 0.000062 0.000003 0.000058 0.002263 10 H 0.000209 0.001403 -0.000553 0.002211 11 C 0.382656 0.391661 -0.049134 -0.043498 12 C -0.049134 -0.043498 0.382656 0.391661 13 H 0.500985 -0.022574 0.003368 -0.001045 14 H -0.022574 0.499274 -0.001045 0.002813 15 H 0.003368 -0.001045 0.500985 -0.022574 16 H -0.001045 0.002813 -0.022574 0.499274 Mulliken charges: 1 1 C -0.419405 2 C -0.207448 3 H 0.210218 4 H 0.204339 5 H 0.220290 6 C -0.419405 7 C -0.207448 8 H 0.210218 9 H 0.204339 10 H 0.220290 11 C -0.451931 12 C -0.451931 13 H 0.228721 14 H 0.215216 15 H 0.228721 16 H 0.215216 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 2 C 0.012842 6 C -0.004848 7 C 0.012842 11 C -0.007994 12 C -0.007994 Electronic spatial extent (au): = 910.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= 1.6270 YZ= -0.2382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= 36.2173 YYYX= -1.7141 YYYZ= -0.1251 ZZZX= 1.0228 ZZZY= -1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= 1.2368 YYXZ= 0.6187 ZZXY= -0.2038 N-N= 2.130977081568D+02 E-N=-9.643706281944D+02 KE= 2.312831655539D+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,-4.7017755728,0.9100819026,-0.0856598662|C,-3.46 94089671,1.0326873438,0.3598078179|H,-5.3550680422,1.755892905,-0.1854 507481|H,-5.1105337215,-0.043244663,-0.3666389396|H,-3.0949994804,2.00 50980955,0.6318355955|C,0.9279816608,-0.9583283224,0.1379725967|C,-0.3 043849449,-1.0809337623,-0.3074950876|H,1.5812741344,-1.8041393233,0.2 377634645|H,1.3367398151,-0.0050017554,0.4189516576|H,-0.6787944342,-2 .0533445152,-0.5795228578|C,-2.4899998635,-0.1055312265,0.5082338851|C ,-1.2837940499,0.0572848086,-0.4559211501|H,-2.1122185764,-0.139378072 9,1.5253740563|H,-2.9861209491,-1.0493639126,0.3088136842|H,-1.6615753 406,0.0911316619,-1.4730613196|H,-0.7876729676,1.0011174962,-0.2565009 488||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-00 9|RMSF=1.891e-005|Dipole=0.,0.,0.|Quadrupole=0.2337178,1.7119956,-1.94 57133,0.3617153,1.4983096,0.7431738|PG=C01 [X(C6H10)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 2 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 01:07:02 2016.