Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1272. 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 31-Oct-2013 ****************************************** %chk=H:\Y3C Physical\part1\lkbanti3attempt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60656 0.2459 0. H -2.51195 0.83802 0.10555 H -1.90572 -0.76028 -0.27423 C -0.86924 0.22393 1.31561 C 0.41434 0.46504 1.47446 H -1.47088 -0.0125 2.17682 H 0.88153 0.43118 2.44013 H 1.05252 0.70932 0.64511 C -2.66127 0.42173 -2.82661 H -3.01992 0.53472 -3.83187 H -3.31546 -0.08629 -2.14199 C -1.48706 0.8826 -2.45273 C -0.74975 0.86063 -1.13712 H -0.96861 1.36625 -3.26319 H -0.48569 1.87696 -0.85638 H 0.1739 0.30063 -1.23903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.5083 estimate D2E/DX2 ! ! R4 R(1,13) 1.5508 estimate D2E/DX2 ! ! R5 R(4,5) 1.3157 estimate D2E/DX2 ! ! R6 R(4,6) 1.0768 estimate D2E/DX2 ! ! R7 R(5,7) 1.0733 estimate D2E/DX2 ! ! R8 R(5,8) 1.0746 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0746 estimate D2E/DX2 ! ! R11 R(9,12) 1.3157 estimate D2E/DX2 ! ! R12 R(12,13) 1.5083 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.087 estimate D2E/DX2 ! ! R15 R(13,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.4615 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.2943 estimate D2E/DX2 ! ! A3 A(2,1,13) 108.389 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.9836 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.5498 estimate D2E/DX2 ! ! A6 A(4,1,13) 112.0405 estimate D2E/DX2 ! ! A7 A(1,4,5) 125.42 estimate D2E/DX2 ! ! A8 A(1,4,6) 115.3201 estimate D2E/DX2 ! ! A9 A(5,4,6) 119.2599 estimate D2E/DX2 ! ! A10 A(4,5,7) 121.8382 estimate D2E/DX2 ! ! A11 A(4,5,8) 121.8623 estimate D2E/DX2 ! ! A12 A(7,5,8) 116.2993 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.2993 estimate D2E/DX2 ! ! A14 A(10,9,12) 121.8382 estimate D2E/DX2 ! ! A15 A(11,9,12) 121.8623 estimate D2E/DX2 ! ! A16 A(9,12,13) 132.77 estimate D2E/DX2 ! ! A17 A(9,12,14) 111.9099 estimate D2E/DX2 ! ! A18 A(13,12,14) 115.3201 estimate D2E/DX2 ! ! A19 A(1,13,12) 112.0405 estimate D2E/DX2 ! ! A20 A(1,13,15) 108.389 estimate D2E/DX2 ! ! A21 A(1,13,16) 109.5498 estimate D2E/DX2 ! ! A22 A(12,13,15) 109.2943 estimate D2E/DX2 ! ! A23 A(12,13,16) 109.9836 estimate D2E/DX2 ! ! A24 A(15,13,16) 107.4615 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -131.4938 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 48.5508 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 110.7574 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -69.1979 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -11.34 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 168.7047 estimate D2E/DX2 ! ! D7 D(2,1,13,12) -59.32 estimate D2E/DX2 ! ! D8 D(2,1,13,15) 61.3601 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 178.3353 estimate D2E/DX2 ! ! D10 D(3,1,13,12) 57.6552 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 178.3353 estimate D2E/DX2 ! ! D12 D(3,1,13,16) -64.6895 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,1,13,15) -59.32 estimate D2E/DX2 ! ! D15 D(4,1,13,16) 57.6552 estimate D2E/DX2 ! ! D16 D(1,4,5,7) -179.8392 estimate D2E/DX2 ! ! D17 D(1,4,5,8) 0.3267 estimate D2E/DX2 ! ! D18 D(6,4,5,7) 0.1145 estimate D2E/DX2 ! ! D19 D(6,4,5,8) -179.7196 estimate D2E/DX2 ! ! D20 D(10,9,12,13) -179.8392 estimate D2E/DX2 ! ! D21 D(10,9,12,14) 0.1173 estimate D2E/DX2 ! ! D22 D(11,9,12,13) 0.3267 estimate D2E/DX2 ! ! D23 D(11,9,12,14) -179.7169 estimate D2E/DX2 ! ! D24 D(9,12,13,1) -4.44 estimate D2E/DX2 ! ! D25 D(9,12,13,15) -124.5938 estimate D2E/DX2 ! ! D26 D(9,12,13,16) 117.6574 estimate D2E/DX2 ! ! D27 D(14,12,13,1) 175.6047 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 55.4508 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -62.2979 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.606557 0.245902 0.000000 2 1 0 -2.511948 0.838020 0.105548 3 1 0 -1.905724 -0.760283 -0.274227 4 6 0 -0.869244 0.223929 1.315608 5 6 0 0.414342 0.465041 1.474455 6 1 0 -1.470885 -0.012500 2.176821 7 1 0 0.881527 0.431177 2.440131 8 1 0 1.052519 0.709322 0.645114 9 6 0 -2.661274 0.421732 -2.826609 10 1 0 -3.019919 0.534722 -3.831867 11 1 0 -3.315459 -0.086286 -2.141988 12 6 0 -1.487062 0.882602 -2.452726 13 6 0 -0.749749 0.860629 -1.137118 14 1 0 -0.968609 1.366249 -3.263188 15 1 0 -0.485694 1.876963 -0.856375 16 1 0 0.173899 0.300631 -1.239030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086958 0.000000 3 H 1.084947 1.751089 0.000000 4 C 1.508290 2.130687 2.137882 0.000000 5 C 2.511190 3.252106 3.153097 1.315660 0.000000 6 H 2.196299 2.469285 2.599212 1.076828 2.067715 7 H 3.489861 4.139018 4.068917 2.091101 1.073284 8 H 2.775178 3.607369 3.428721 2.092448 1.074592 9 C 3.022095 2.965323 2.912502 4.517572 5.287763 10 H 4.094413 3.981616 3.946552 5.587351 6.321081 11 H 2.760219 2.559569 2.435191 4.246784 5.224370 12 C 2.536835 2.756292 2.760472 3.875034 4.383201 13 C 1.550822 2.156404 2.169842 2.536835 2.886505 14 H 3.508640 3.742901 3.786055 4.720185 5.016971 15 H 2.156403 2.471923 3.051303 2.756292 2.869906 16 H 2.169842 3.051303 2.526106 2.760472 2.729074 6 7 8 9 10 6 H 0.000000 7 H 2.408324 0.000000 8 H 3.038868 1.824469 0.000000 9 C 5.161385 6.347446 5.091937 0.000000 10 H 6.229229 7.387148 6.054634 1.073284 0.000000 11 H 4.696808 6.235244 5.242152 1.074592 1.824469 12 C 4.715312 5.454727 4.009502 1.315660 2.091101 13 C 3.502083 3.955022 2.539176 2.588617 3.538582 14 H 5.634442 6.068378 4.448746 1.986914 2.285324 15 H 3.706879 3.850525 2.446212 3.276074 4.132488 16 H 3.804129 3.748867 2.118726 3.251658 4.120447 11 12 13 14 15 11 H 0.000000 12 C 2.092448 0.000000 13 C 2.913637 1.508290 0.000000 14 H 2.979036 1.076828 2.196299 0.000000 15 H 3.676237 2.130687 1.086958 2.507346 0.000000 16 H 3.625005 2.137882 1.084947 2.556968 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.361956 0.715929 0.024310 2 1 0 -0.022061 1.289492 0.882781 3 1 0 -0.040983 1.243726 -0.867607 4 6 0 -1.866932 0.620230 0.053103 5 6 0 -2.563771 -0.485129 -0.100389 6 1 0 -2.384574 1.550719 0.213708 7 1 0 -3.636677 -0.486596 -0.071958 8 1 0 -2.090382 -1.436781 -0.258532 9 6 0 2.644378 0.428917 -0.088125 10 1 0 3.709120 0.293792 -0.086825 11 1 0 2.292671 1.438200 -0.199482 12 6 0 1.815963 -0.584788 0.042609 13 6 0 0.310987 -0.680487 0.071401 14 1 0 2.338998 -1.520182 0.147634 15 1 0 0.000304 -1.180203 0.985314 16 1 0 -0.038430 -1.280191 -0.762488 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3278919 1.6918718 1.5038598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6440492350 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= 7.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722949. 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) = -231.684965978 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17350 -11.17243 -11.17170 -11.16862 -11.15644 Alpha occ. eigenvalues -- -11.15637 -1.10233 -1.05108 -0.97131 -0.88890 Alpha occ. eigenvalues -- -0.76470 -0.72546 -0.66440 -0.63358 -0.62354 Alpha occ. eigenvalues -- -0.57837 -0.56989 -0.51559 -0.49876 -0.49406 Alpha occ. eigenvalues -- -0.44886 -0.36864 -0.35807 Alpha virt. eigenvalues -- 0.19274 0.19489 0.27564 0.28785 0.30800 Alpha virt. eigenvalues -- 0.31889 0.33180 0.35831 0.36657 0.38726 Alpha virt. eigenvalues -- 0.38849 0.40076 0.41173 0.51507 0.54213 Alpha virt. eigenvalues -- 0.58677 0.63136 0.88691 0.90061 0.92934 Alpha virt. eigenvalues -- 0.95097 0.99509 1.00264 1.05978 1.07791 Alpha virt. eigenvalues -- 1.08566 1.09554 1.11850 1.12623 1.13155 Alpha virt. eigenvalues -- 1.20135 1.24655 1.28488 1.32825 1.34261 Alpha virt. eigenvalues -- 1.36378 1.38938 1.39547 1.43011 1.46123 Alpha virt. eigenvalues -- 1.47919 1.49797 1.54254 1.63435 1.66037 Alpha virt. eigenvalues -- 1.74056 1.76902 2.00346 2.03063 2.22524 Alpha virt. eigenvalues -- 2.70122 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.437941 0.385791 0.383950 0.274045 -0.075425 -0.040387 2 H 0.385791 0.505593 -0.028026 -0.047272 0.001762 -0.001390 3 H 0.383950 -0.028026 0.499191 -0.045593 0.000269 -0.000066 4 C 0.274045 -0.047272 -0.045593 5.248304 0.543860 0.403999 5 C -0.075425 0.001762 0.000269 0.543860 5.218323 -0.043298 6 H -0.040387 -0.001390 -0.000066 0.403999 -0.043298 0.458003 7 H 0.002553 -0.000046 -0.000054 -0.049418 0.397136 -0.002475 8 H -0.002818 0.000045 0.000089 -0.053976 0.400645 0.002213 9 C -0.005073 0.001099 0.000727 0.000010 -0.000007 0.000002 10 H 0.000040 -0.000014 -0.000012 0.000000 0.000000 0.000000 11 H 0.001467 0.000155 0.000572 0.000010 -0.000001 0.000003 12 C -0.079336 -0.000624 -0.000153 0.003962 0.000112 -0.000042 13 C 0.255591 -0.043580 -0.041932 -0.074656 -0.010034 0.002483 14 H 0.002753 -0.000012 -0.000003 -0.000045 0.000004 0.000000 15 H -0.044226 -0.002862 0.003167 0.000338 0.001251 -0.000013 16 H -0.041667 0.003193 -0.002513 -0.000564 -0.000451 -0.000008 7 8 9 10 11 12 1 C 0.002553 -0.002818 -0.005073 0.000040 0.001467 -0.079336 2 H -0.000046 0.000045 0.001099 -0.000014 0.000155 -0.000624 3 H -0.000054 0.000089 0.000727 -0.000012 0.000572 -0.000153 4 C -0.049418 -0.053976 0.000010 0.000000 0.000010 0.003962 5 C 0.397136 0.400645 -0.000007 0.000000 -0.000001 0.000112 6 H -0.002475 0.002213 0.000002 0.000000 0.000003 -0.000042 7 H 0.461225 -0.021740 0.000000 0.000000 0.000000 -0.000001 8 H -0.021740 0.468159 -0.000002 0.000000 0.000000 0.000092 9 C 0.000000 -0.000002 5.210435 0.401967 0.395403 0.545177 10 H 0.000000 0.000000 0.401967 0.459384 -0.022291 -0.051276 11 H 0.000000 0.000000 0.395403 -0.022291 0.477731 -0.054345 12 C -0.000001 0.000092 0.545177 -0.051276 -0.054345 5.239848 13 C 0.000114 0.000093 -0.053748 0.002029 -0.002082 0.271908 14 H 0.000000 0.000005 -0.060784 -0.003857 0.003157 0.405474 15 H -0.000027 -0.000111 0.000906 -0.000039 0.000009 -0.045824 16 H -0.000002 0.000832 0.000499 -0.000039 0.000015 -0.045968 13 14 15 16 1 C 0.255591 0.002753 -0.044226 -0.041667 2 H -0.043580 -0.000012 -0.002862 0.003193 3 H -0.041932 -0.000003 0.003167 -0.002513 4 C -0.074656 -0.000045 0.000338 -0.000564 5 C -0.010034 0.000004 0.001251 -0.000451 6 H 0.002483 0.000000 -0.000013 -0.000008 7 H 0.000114 0.000000 -0.000027 -0.000002 8 H 0.000093 0.000005 -0.000111 0.000832 9 C -0.053748 -0.060784 0.000906 0.000499 10 H 0.002029 -0.003857 -0.000039 -0.000039 11 H -0.002082 0.003157 0.000009 0.000015 12 C 0.271908 0.405474 -0.045824 -0.045968 13 C 5.432807 -0.041729 0.385773 0.385685 14 H -0.041729 0.484617 -0.001166 -0.000627 15 H 0.385773 -0.001166 0.498463 -0.028436 16 H 0.385685 -0.000627 -0.028436 0.499437 Mulliken charges: 1 1 C -0.455200 2 H 0.226188 3 H 0.230388 4 C -0.203003 5 C -0.434148 6 H 0.220977 7 H 0.212735 8 H 0.206476 9 C -0.436613 10 H 0.214106 11 H 0.200196 12 C -0.189004 13 C -0.468723 14 H 0.212213 15 H 0.232798 16 H 0.230614 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001376 4 C 0.017974 5 C -0.014937 9 C -0.022311 12 C 0.023209 13 C -0.005310 Electronic spatial extent (au): = 811.0478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0552 Y= -0.0053 Z= 0.0562 Tot= 0.0790 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1602 YY= -36.3799 ZZ= -42.2012 XY= -0.2139 XZ= -0.1218 YZ= 0.1407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7536 YY= 2.5338 ZZ= -3.2874 XY= -0.2139 XZ= -0.1218 YZ= 0.1407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3733 YYY= 0.4167 ZZZ= 0.5829 XYY= -0.6466 XXY= -0.0794 XXZ= 0.2591 XZZ= -0.1835 YZZ= 0.0265 YYZ= -0.0717 XYZ= -1.9586 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -823.6227 YYYY= -165.0753 ZZZZ= -58.3113 XXXY= -0.1434 XXXZ= -2.2798 YYYX= -2.2629 YYYZ= 0.7909 ZZZX= -0.1085 ZZZY= -0.2057 XXYY= -168.8666 XXZZ= -182.4779 YYZZ= -37.3516 XXYZ= 0.7994 YYXZ= -0.1842 ZZXY= 0.0865 N-N= 2.176440492350D+02 E-N=-9.734333393637D+02 KE= 2.312885159144D+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 0.007903142 0.007592856 -0.004135967 2 1 0.000506604 -0.001388596 0.000437099 3 1 0.000101830 -0.000800742 0.000883678 4 6 -0.001859349 -0.002324431 0.004549700 5 6 0.002262388 0.000991614 0.000137911 6 1 0.000454295 -0.000653973 -0.000106217 7 1 -0.000443685 -0.000180625 -0.000038353 8 1 0.000748283 -0.000333458 0.003927824 9 6 -0.006112813 -0.007994030 0.019339113 10 1 0.001509891 0.000625226 0.000759785 11 1 -0.002063547 -0.000693326 -0.001830980 12 6 0.007906480 0.009746559 -0.026353676 13 6 -0.019451847 -0.006875016 0.004153403 14 1 0.010068989 0.003297960 0.004091832 15 1 0.000063067 -0.000949934 -0.002085436 16 1 -0.001593728 -0.000060083 -0.003729715 ------------------------------------------------------------------- Cartesian Forces: Max 0.026353676 RMS 0.006655077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021731649 RMS 0.005233839 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01644 0.01719 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04124 Eigenvalues --- 0.04124 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31523 0.31523 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-8.95513087D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10070288 RMS(Int)= 0.00313035 Iteration 2 RMS(Cart)= 0.00469745 RMS(Int)= 0.00023246 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00023243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05405 -0.00114 0.00000 -0.00315 -0.00315 2.05090 R2 2.05025 0.00049 0.00000 0.00135 0.00135 2.05161 R3 2.85025 0.00799 0.00000 0.02466 0.02466 2.87491 R4 2.93063 -0.00235 0.00000 -0.00825 -0.00825 2.92238 R5 2.48624 0.00308 0.00000 0.00482 0.00482 2.49105 R6 2.03491 -0.00020 0.00000 -0.00052 -0.00052 2.03439 R7 2.02821 -0.00022 0.00000 -0.00059 -0.00059 2.02762 R8 2.03068 -0.00266 0.00000 -0.00709 -0.00709 2.02359 R9 2.02821 -0.00115 0.00000 -0.00305 -0.00305 2.02516 R10 2.03068 0.00042 0.00000 0.00111 0.00111 2.03180 R11 2.48624 0.00358 0.00000 0.00560 0.00560 2.49184 R12 2.85025 -0.00197 0.00000 -0.00608 -0.00608 2.84417 R13 2.03491 0.00325 0.00000 0.00872 0.00872 2.04363 R14 2.05405 -0.00141 0.00000 -0.00391 -0.00391 2.05014 R15 2.05025 -0.00098 0.00000 -0.00269 -0.00269 2.04757 A1 1.87556 0.00205 0.00000 -0.01354 -0.01420 1.86136 A2 1.90755 -0.00578 0.00000 -0.02223 -0.02308 1.88447 A3 1.89175 -0.00363 0.00000 -0.00610 -0.00633 1.88542 A4 1.91958 -0.00584 0.00000 -0.02628 -0.02650 1.89307 A5 1.91201 -0.00490 0.00000 -0.01861 -0.01844 1.89357 A6 1.95548 0.01752 0.00000 0.08314 0.08297 2.03844 A7 2.18899 0.01051 0.00000 0.04592 0.04591 2.23491 A8 2.01272 -0.00501 0.00000 -0.02148 -0.02148 1.99123 A9 2.08148 -0.00551 0.00000 -0.02444 -0.02444 2.05703 A10 2.12648 -0.00259 0.00000 -0.01535 -0.01535 2.11112 A11 2.12690 0.00434 0.00000 0.02571 0.02571 2.15261 A12 2.02981 -0.00175 0.00000 -0.01036 -0.01036 2.01945 A13 2.02981 -0.00096 0.00000 -0.00571 -0.00571 2.02410 A14 2.12648 -0.00377 0.00000 -0.02232 -0.02232 2.10416 A15 2.12690 0.00474 0.00000 0.02804 0.02803 2.15493 A16 2.31727 -0.02133 0.00000 -0.09315 -0.09315 2.22412 A17 1.95320 0.02173 0.00000 0.11208 0.11208 2.06528 A18 2.01272 -0.00040 0.00000 -0.01893 -0.01893 1.99379 A19 1.95548 0.00891 0.00000 0.04042 0.04042 1.99590 A20 1.89175 -0.00090 0.00000 0.01029 0.01031 1.90205 A21 1.91201 -0.00078 0.00000 0.00329 0.00372 1.91572 A22 1.90755 -0.00356 0.00000 -0.01709 -0.01773 1.88982 A23 1.91958 -0.00524 0.00000 -0.03830 -0.03851 1.88107 A24 1.87556 0.00134 0.00000 0.00048 -0.00003 1.87552 D1 -2.29500 -0.00205 0.00000 -0.00183 -0.00148 -2.29648 D2 0.84737 -0.00193 0.00000 0.00252 0.00287 0.85025 D3 1.93308 0.00233 0.00000 0.04328 0.04292 1.97600 D4 -1.20773 0.00245 0.00000 0.04763 0.04728 -1.16045 D5 -0.19792 0.00073 0.00000 0.02880 0.02880 -0.16912 D6 2.94445 0.00085 0.00000 0.03315 0.03316 2.97761 D7 -1.03533 0.00101 0.00000 0.03953 0.03962 -0.99570 D8 1.07094 0.00155 0.00000 0.05041 0.05074 1.12168 D9 3.11254 0.00221 0.00000 0.05865 0.05873 -3.11192 D10 1.00627 -0.00131 0.00000 0.00956 0.00947 1.01574 D11 3.11254 -0.00077 0.00000 0.02044 0.02059 3.13312 D12 -1.12904 -0.00011 0.00000 0.02867 0.02857 -1.10047 D13 3.14159 -0.00033 0.00000 0.01925 0.01902 -3.12258 D14 -1.03533 0.00021 0.00000 0.03012 0.03013 -1.00520 D15 1.00627 0.00086 0.00000 0.03836 0.03812 1.04439 D16 -3.13879 0.00014 0.00000 0.00424 0.00424 -3.13455 D17 0.00570 0.00010 0.00000 0.00325 0.00325 0.00895 D18 0.00200 0.00002 0.00000 -0.00026 -0.00026 0.00174 D19 -3.13670 -0.00002 0.00000 -0.00126 -0.00125 -3.13795 D20 -3.13879 -0.00009 0.00000 -0.00232 -0.00233 -3.14112 D21 0.00205 -0.00008 0.00000 -0.00173 -0.00172 0.00032 D22 0.00570 -0.00017 0.00000 -0.00425 -0.00426 0.00145 D23 -3.13665 -0.00016 0.00000 -0.00366 -0.00365 -3.14030 D24 -0.07749 0.00042 0.00000 0.01725 0.01734 -0.06015 D25 -2.17457 -0.00176 0.00000 -0.01005 -0.00969 -2.18426 D26 2.05351 0.00181 0.00000 0.02202 0.02155 2.07506 D27 3.06488 0.00040 0.00000 0.01661 0.01671 3.08159 D28 0.96780 -0.00178 0.00000 -0.01069 -0.01032 0.95748 D29 -1.08730 0.00179 0.00000 0.02138 0.02092 -1.06638 Item Value Threshold Converged? Maximum Force 0.021732 0.000450 NO RMS Force 0.005234 0.000300 NO Maximum Displacement 0.359362 0.001800 NO RMS Displacement 0.100980 0.001200 NO Predicted change in Energy=-4.739148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549229 0.258315 -0.046080 2 1 0 -2.464637 0.830598 0.065173 3 1 0 -1.844417 -0.751932 -0.312406 4 6 0 -0.854440 0.216497 1.306690 5 6 0 0.410499 0.468884 1.578545 6 1 0 -1.498926 -0.060544 2.123297 7 1 0 0.784148 0.398312 2.581877 8 1 0 1.126489 0.754564 0.835280 9 6 0 -2.701789 0.426827 -2.775297 10 1 0 -3.131455 0.513598 -3.753220 11 1 0 -3.311190 -0.059082 -2.034665 12 6 0 -1.495761 0.899464 -2.528551 13 6 0 -0.747765 0.861560 -1.223061 14 1 0 -0.955640 1.374649 -3.336006 15 1 0 -0.455974 1.874998 -0.968544 16 1 0 0.160252 0.291144 -1.378484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085291 0.000000 3 H 1.085663 1.741160 0.000000 4 C 1.521337 2.123963 2.130582 0.000000 5 C 2.554267 3.269180 3.186021 1.318208 0.000000 6 H 2.193262 2.441845 2.555393 1.076551 2.054982 7 H 3.517159 4.132224 4.075449 2.084257 1.072972 8 H 2.860512 3.673558 3.523208 2.106139 1.070840 9 C 2.967392 2.878809 2.861886 4.485483 5.352013 10 H 4.038749 3.889121 3.885516 5.556596 6.401184 11 H 2.675765 2.432592 2.365933 4.156467 5.213924 12 C 2.564487 2.769633 2.785671 3.948013 4.548347 13 C 1.546458 2.146660 2.152973 2.612877 3.056921 14 H 3.524509 3.760462 3.801897 4.786040 5.180690 15 H 2.158660 2.488788 3.042869 2.843605 3.035719 16 H 2.167650 3.043878 2.498645 2.871469 2.972917 6 7 8 9 10 6 H 0.000000 7 H 2.373451 0.000000 8 H 3.035818 1.815134 0.000000 9 C 5.067607 6.391548 5.272513 0.000000 10 H 6.126030 7.448402 6.264382 1.071669 0.000000 11 H 4.535742 6.188171 5.347111 1.075180 1.820357 12 C 4.749875 5.618328 4.267616 1.318626 2.079472 13 C 3.551426 4.127821 2.785865 2.533109 3.493531 14 H 5.670884 6.245113 4.703126 2.064412 2.376898 15 H 3.793884 4.040296 2.648271 3.225716 4.094635 16 H 3.890891 4.010635 2.459497 3.187597 4.064995 11 12 13 14 15 11 H 0.000000 12 C 2.111520 0.000000 13 C 2.842082 1.505071 0.000000 14 H 3.049211 1.081441 2.184264 0.000000 15 H 3.609646 2.113397 1.084886 2.470808 0.000000 16 H 3.550231 2.105964 1.083525 2.500217 1.748250 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352657 0.649780 0.012864 2 1 0 -0.014302 1.235481 0.861584 3 1 0 -0.044787 1.187450 -0.878646 4 6 0 -1.872960 0.606526 0.048550 5 6 0 -2.658890 -0.444996 -0.070985 6 1 0 -2.336826 1.568375 0.185068 7 1 0 -3.726405 -0.343174 -0.034747 8 1 0 -2.291711 -1.441738 -0.206561 9 6 0 2.609771 0.495848 -0.062929 10 1 0 3.680200 0.444369 -0.060399 11 1 0 2.185913 1.480401 -0.146666 12 6 0 1.885548 -0.601861 0.033569 13 6 0 0.384366 -0.709373 0.045032 14 1 0 2.399147 -1.550054 0.115172 15 1 0 0.088762 -1.249999 0.937959 16 1 0 0.088940 -1.306652 -0.809373 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4017844 1.6459403 1.4664076 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3393545523 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= 7.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti3attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004647 -0.001075 -0.002444 Ang= -0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722920. 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) = -231.688229196 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0019 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 0.001543366 0.002031659 -0.001855676 2 1 -0.000852289 -0.000119489 0.000661886 3 1 -0.000362492 -0.001172075 0.001244159 4 6 0.002615914 0.001128577 -0.002907021 5 6 -0.002731789 0.000145798 -0.001804690 6 1 -0.001344649 -0.000766327 -0.000965620 7 1 -0.000026190 -0.000080468 0.000458829 8 1 0.000326833 0.000423123 -0.002195190 9 6 0.001670642 0.000499986 0.001484015 10 1 -0.001139185 -0.000329975 -0.001092637 11 1 0.001765365 0.001166986 -0.001077375 12 6 -0.004351300 0.000454388 -0.006223309 13 6 -0.000457819 -0.001871028 0.009406493 14 1 -0.001263945 -0.001586020 0.002558709 15 1 0.001780493 0.000529290 0.000904755 16 1 0.002827045 -0.000454423 0.001402673 ------------------------------------------------------------------- Cartesian Forces: Max 0.009406493 RMS 0.002230395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010299273 RMS 0.002371799 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= -3.26D-03 DEPred=-4.74D-03 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 5.0454D-01 7.3297D-01 Trust test= 6.89D-01 RLast= 2.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00653 0.00656 0.01715 0.01719 Eigenvalues --- 0.03204 0.03204 0.03204 0.03205 0.03633 Eigenvalues --- 0.03898 0.05274 0.05420 0.09681 0.09898 Eigenvalues --- 0.13003 0.13255 0.14986 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16239 0.20200 0.22008 Eigenvalues --- 0.22009 0.25785 0.28533 0.31493 0.34390 Eigenvalues --- 0.35166 0.35224 0.35401 0.35709 0.36380 Eigenvalues --- 0.36539 0.36645 0.36795 0.36818 0.39487 Eigenvalues --- 0.63023 0.63637 RFO step: Lambda=-8.24640611D-04 EMin= 2.32840659D-03 Quartic linear search produced a step of -0.19914. Iteration 1 RMS(Cart)= 0.04427515 RMS(Int)= 0.00053869 Iteration 2 RMS(Cart)= 0.00072688 RMS(Int)= 0.00008930 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00008930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05090 0.00072 0.00063 0.00075 0.00137 2.05228 R2 2.05161 0.00088 -0.00027 0.00238 0.00211 2.05371 R3 2.87491 -0.00715 -0.00491 -0.01110 -0.01601 2.85890 R4 2.92238 -0.00579 0.00164 -0.01909 -0.01744 2.90494 R5 2.49105 -0.00297 -0.00096 -0.00238 -0.00334 2.48771 R6 2.03439 0.00027 0.00010 0.00044 0.00055 2.03493 R7 2.02762 0.00043 0.00012 0.00075 0.00087 2.02850 R8 2.02359 0.00186 0.00141 0.00202 0.00343 2.02703 R9 2.02516 0.00143 0.00061 0.00223 0.00283 2.02800 R10 2.03180 -0.00227 -0.00022 -0.00463 -0.00485 2.02695 R11 2.49184 -0.00245 -0.00112 -0.00150 -0.00261 2.48923 R12 2.84417 0.00543 0.00121 0.01202 0.01323 2.85740 R13 2.04363 -0.00324 -0.00174 -0.00463 -0.00636 2.03726 R14 2.05014 0.00119 0.00078 0.00158 0.00236 2.05250 R15 2.04757 0.00241 0.00054 0.00466 0.00520 2.05276 A1 1.86136 -0.00150 0.00283 0.00185 0.00463 1.86599 A2 1.88447 0.00278 0.00460 0.00231 0.00727 1.89173 A3 1.88542 0.00371 0.00126 0.01673 0.01800 1.90342 A4 1.89307 0.00212 0.00528 -0.00953 -0.00426 1.88881 A5 1.89357 0.00375 0.00367 0.00744 0.01076 1.90433 A6 2.03844 -0.01030 -0.01652 -0.01725 -0.03375 2.00469 A7 2.23491 -0.00547 -0.00914 -0.00695 -0.01609 2.21881 A8 1.99123 0.00100 0.00428 -0.00478 -0.00050 1.99074 A9 2.05703 0.00448 0.00487 0.01172 0.01659 2.07362 A10 2.11112 0.00061 0.00306 -0.00121 0.00185 2.11298 A11 2.15261 -0.00161 -0.00512 -0.00090 -0.00602 2.14659 A12 2.01945 0.00100 0.00206 0.00211 0.00417 2.02362 A13 2.02410 -0.00003 0.00114 -0.00173 -0.00059 2.02350 A14 2.10416 0.00147 0.00445 0.00116 0.00560 2.10976 A15 2.15493 -0.00144 -0.00558 0.00058 -0.00501 2.14993 A16 2.22412 0.00033 0.01855 -0.02493 -0.00638 2.21774 A17 2.06528 0.00017 -0.02232 0.03225 0.00993 2.07521 A18 1.99379 -0.00050 0.00377 -0.00733 -0.00356 1.99023 A19 1.99590 -0.00002 -0.00805 0.01403 0.00596 2.00186 A20 1.90205 0.00002 -0.00205 0.00149 -0.00062 1.90143 A21 1.91572 -0.00098 -0.00074 -0.00680 -0.00766 1.90806 A22 1.88982 0.00048 0.00353 0.00179 0.00544 1.89525 A23 1.88107 0.00124 0.00767 0.00027 0.00800 1.88907 A24 1.87552 -0.00078 0.00001 -0.01234 -0.01228 1.86324 D1 -2.29648 0.00062 0.00030 0.03136 0.03155 -2.26493 D2 0.85025 0.00063 -0.00057 0.03290 0.03223 0.88247 D3 1.97600 -0.00017 -0.00855 0.03289 0.02453 2.00053 D4 -1.16045 -0.00015 -0.00942 0.03443 0.02520 -1.13525 D5 -0.16912 0.00056 -0.00574 0.04325 0.03743 -0.13169 D6 2.97761 0.00057 -0.00660 0.04479 0.03810 3.01572 D7 -0.99570 -0.00076 -0.00789 -0.00848 -0.01651 -1.01221 D8 1.12168 -0.00014 -0.01010 0.00445 -0.00585 1.11583 D9 -3.11192 -0.00163 -0.01169 -0.01350 -0.02529 -3.13722 D10 1.01574 0.00136 -0.00189 0.00630 0.00451 1.02025 D11 3.13312 0.00198 -0.00410 0.01923 0.01517 -3.13490 D12 -1.10047 0.00049 -0.00569 0.00129 -0.00428 -1.10475 D13 -3.12258 -0.00021 -0.00379 -0.01283 -0.01655 -3.13913 D14 -1.00520 0.00042 -0.00600 0.00009 -0.00590 -1.01109 D15 1.04439 -0.00108 -0.00759 -0.01785 -0.02534 1.01905 D16 -3.13455 0.00001 -0.00084 0.00128 0.00044 -3.13410 D17 0.00895 0.00001 -0.00065 0.00100 0.00036 0.00931 D18 0.00174 -0.00001 0.00005 -0.00035 -0.00031 0.00143 D19 -3.13795 -0.00001 0.00025 -0.00064 -0.00039 -3.13834 D20 -3.14112 0.00015 0.00046 0.00395 0.00442 -3.13669 D21 0.00032 0.00005 0.00034 0.00003 0.00036 0.00068 D22 0.00145 0.00009 0.00085 0.00226 0.00312 0.00457 D23 -3.14030 0.00000 0.00073 -0.00166 -0.00094 -3.14124 D24 -0.06015 0.00033 -0.00345 0.01599 0.01253 -0.04763 D25 -2.18426 -0.00004 0.00193 0.00339 0.00524 -2.17902 D26 2.07506 -0.00002 -0.00429 0.01681 0.01263 2.08769 D27 3.08159 0.00041 -0.00333 0.01978 0.01642 3.09801 D28 0.95748 0.00005 0.00206 0.00717 0.00913 0.96661 D29 -1.06638 0.00006 -0.00417 0.02059 0.01652 -1.04986 Item Value Threshold Converged? Maximum Force 0.010299 0.000450 NO RMS Force 0.002372 0.000300 NO Maximum Displacement 0.144105 0.001800 NO RMS Displacement 0.044355 0.001200 NO Predicted change in Energy=-6.274345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.577222 0.252322 -0.033450 2 1 0 -2.489862 0.828296 0.088105 3 1 0 -1.874588 -0.760195 -0.293200 4 6 0 -0.860037 0.207891 1.297879 5 6 0 0.405003 0.489634 1.528771 6 1 0 -1.482743 -0.096271 2.122080 7 1 0 0.816719 0.418743 2.517570 8 1 0 1.083816 0.801554 0.759023 9 6 0 -2.686908 0.439072 -2.781036 10 1 0 -3.102995 0.520025 -3.766941 11 1 0 -3.311697 -0.028316 -2.045041 12 6 0 -1.479170 0.894082 -2.517478 13 6 0 -0.757724 0.848365 -1.189403 14 1 0 -0.910588 1.352549 -3.310426 15 1 0 -0.456238 1.857556 -0.924212 16 1 0 0.154397 0.272542 -1.317692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086018 0.000000 3 H 1.086779 1.745641 0.000000 4 C 1.512866 2.122448 2.120857 0.000000 5 C 2.534968 3.251223 3.174615 1.316440 0.000000 6 H 2.185578 2.450748 2.535333 1.076840 2.063707 7 H 3.502335 4.123531 4.066135 2.084134 1.073433 8 H 2.830334 3.636210 3.506906 2.102705 1.072657 9 C 2.969092 2.902119 2.878790 4.475315 5.304422 10 H 4.042104 3.915654 3.900618 5.548034 6.352285 11 H 2.670891 2.441211 2.381149 4.152293 5.182109 12 C 2.567463 2.795513 2.800071 3.925701 4.481720 13 C 1.537228 2.152378 2.153608 2.570456 2.978101 14 H 3.520436 3.784040 3.807444 4.748607 5.088538 15 H 2.151009 2.493951 3.043438 2.796809 2.937698 16 H 2.155966 3.045855 2.496579 2.806148 2.865708 6 7 8 9 10 6 H 0.000000 7 H 2.389389 0.000000 8 H 3.041585 1.819442 0.000000 9 C 5.077120 6.352246 5.184763 0.000000 10 H 6.138860 7.407394 6.171952 1.073169 0.000000 11 H 4.551327 6.169367 5.279393 1.072615 1.819114 12 C 4.744081 5.554166 4.160879 1.317242 2.082759 13 C 3.519077 4.050320 2.681385 2.534278 3.500258 14 H 5.651421 6.149887 4.565266 2.066399 2.389173 15 H 3.761788 3.941632 2.513999 3.230445 4.107970 16 H 3.827307 3.894776 2.335898 3.200330 4.082972 11 12 13 14 15 11 H 0.000000 12 C 2.105272 0.000000 13 C 2.832571 1.512071 0.000000 14 H 3.045211 1.078074 2.185476 0.000000 15 H 3.600891 2.124421 1.086134 2.481024 0.000000 16 H 3.554343 2.119985 1.086276 2.504315 1.743551 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353179 0.679290 0.017503 2 1 0 -0.025539 1.266314 0.870434 3 1 0 -0.049278 1.220725 -0.874450 4 6 0 -1.864365 0.610850 0.037444 5 6 0 -2.612341 -0.467756 -0.063325 6 1 0 -2.345877 1.568372 0.141764 7 1 0 -3.683628 -0.402684 -0.044085 8 1 0 -2.203880 -1.454196 -0.166718 9 6 0 2.607861 0.473699 -0.056528 10 1 0 3.679078 0.409495 -0.064456 11 1 0 2.196613 1.462236 -0.121112 12 6 0 1.866141 -0.611591 0.027873 13 6 0 0.355914 -0.684354 0.044529 14 1 0 2.352653 -1.571642 0.089940 15 1 0 0.045128 -1.225843 0.933286 16 1 0 0.034544 -1.273604 -0.809579 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3382605 1.6760562 1.4885028 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1822368531 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= 7.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti3attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000833 0.000312 0.000598 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722906. 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) = -231.688922911 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 0.000664048 0.000300024 -0.001502884 2 1 -0.000208376 -0.000120419 -0.000129382 3 1 -0.000634379 -0.000069751 0.000220896 4 6 0.000170707 0.000158314 0.000324005 5 6 -0.000020645 0.000409825 0.000353930 6 1 0.000338776 -0.000414306 0.000045764 7 1 0.000101177 0.000013142 -0.000023403 8 1 -0.000177851 -0.000032921 -0.000004640 9 6 0.000945672 0.000743884 -0.000710826 10 1 -0.000385986 -0.000073765 -0.000148185 11 1 0.000429200 0.000164993 0.000142491 12 6 -0.000556660 -0.000080511 -0.000765201 13 6 -0.000424071 -0.000633271 0.002134308 14 1 -0.000834968 -0.000588062 0.000382927 15 1 0.000311120 0.000309440 -0.000106838 16 1 0.000282237 -0.000086615 -0.000212964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134308 RMS 0.000540652 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 0.001162280 RMS 0.000362718 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.94D-04 DEPred=-6.27D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.4853D-01 3.4177D-01 Trust test= 1.11D+00 RLast= 1.14D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00603 0.00656 0.01727 0.01730 Eigenvalues --- 0.03204 0.03204 0.03205 0.03206 0.03841 Eigenvalues --- 0.03850 0.05264 0.05501 0.09564 0.09829 Eigenvalues --- 0.13023 0.13068 0.15576 0.16000 0.16000 Eigenvalues --- 0.16000 0.16160 0.16314 0.20330 0.21998 Eigenvalues --- 0.22052 0.25559 0.27623 0.31175 0.34851 Eigenvalues --- 0.35161 0.35211 0.35393 0.35801 0.36326 Eigenvalues --- 0.36389 0.36631 0.36802 0.36818 0.38337 Eigenvalues --- 0.62951 0.63436 RFO step: Lambda=-1.63298958D-04 EMin= 2.32562800D-03 Quartic linear search produced a step of 0.08431. Iteration 1 RMS(Cart)= 0.05132192 RMS(Int)= 0.00064570 Iteration 2 RMS(Cart)= 0.00125494 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05228 0.00010 0.00012 0.00024 0.00036 2.05264 R2 2.05371 0.00019 0.00018 0.00053 0.00071 2.05442 R3 2.85890 0.00080 -0.00135 0.00335 0.00200 2.86090 R4 2.90494 -0.00076 -0.00147 -0.00262 -0.00409 2.90085 R5 2.48771 0.00005 -0.00028 0.00020 -0.00008 2.48763 R6 2.03493 -0.00004 0.00005 -0.00015 -0.00010 2.03483 R7 2.02850 0.00002 0.00007 0.00002 0.00010 2.02859 R8 2.02703 -0.00012 0.00029 -0.00049 -0.00020 2.02683 R9 2.02800 0.00028 0.00024 0.00074 0.00098 2.02897 R10 2.02695 -0.00022 -0.00041 -0.00054 -0.00095 2.02600 R11 2.48923 -0.00105 -0.00022 -0.00171 -0.00193 2.48729 R12 2.85740 0.00116 0.00112 0.00365 0.00476 2.86216 R13 2.03726 -0.00097 -0.00054 -0.00269 -0.00323 2.03404 R14 2.05250 0.00035 0.00020 0.00099 0.00119 2.05369 R15 2.05276 0.00031 0.00044 0.00080 0.00124 2.05400 A1 1.86599 -0.00034 0.00039 -0.00444 -0.00406 1.86193 A2 1.89173 0.00011 0.00061 -0.00042 0.00021 1.89195 A3 1.90342 0.00031 0.00152 0.00115 0.00266 1.90608 A4 1.88881 0.00024 -0.00036 0.00214 0.00178 1.89059 A5 1.90433 0.00029 0.00091 0.00209 0.00298 1.90731 A6 2.00469 -0.00061 -0.00285 -0.00087 -0.00371 2.00098 A7 2.21881 -0.00008 -0.00136 0.00036 -0.00100 2.21781 A8 1.99074 0.00030 -0.00004 0.00181 0.00177 1.99250 A9 2.07362 -0.00022 0.00140 -0.00217 -0.00077 2.07285 A10 2.11298 0.00023 0.00016 0.00141 0.00157 2.11455 A11 2.14659 -0.00025 -0.00051 -0.00139 -0.00190 2.14469 A12 2.02362 0.00002 0.00035 -0.00002 0.00033 2.02395 A13 2.02350 0.00008 -0.00005 0.00051 0.00046 2.02397 A14 2.10976 0.00071 0.00047 0.00450 0.00498 2.11473 A15 2.14993 -0.00078 -0.00042 -0.00502 -0.00544 2.14449 A16 2.21774 0.00038 -0.00054 0.00138 0.00084 2.21858 A17 2.07521 -0.00068 0.00084 -0.00377 -0.00294 2.07227 A18 1.99023 0.00030 -0.00030 0.00240 0.00210 1.99233 A19 2.00186 0.00029 0.00050 0.00187 0.00237 2.00423 A20 1.90143 0.00021 -0.00005 0.00279 0.00273 1.90417 A21 1.90806 -0.00006 -0.00065 0.00012 -0.00053 1.90753 A22 1.89525 -0.00029 0.00046 -0.00229 -0.00184 1.89341 A23 1.88907 -0.00011 0.00067 -0.00153 -0.00086 1.88821 A24 1.86324 -0.00006 -0.00104 -0.00121 -0.00225 1.86100 D1 -2.26493 0.00020 0.00266 0.04180 0.04446 -2.22047 D2 0.88247 0.00020 0.00272 0.04178 0.04449 0.92696 D3 2.00053 0.00042 0.00207 0.04612 0.04820 2.04873 D4 -1.13525 0.00042 0.00212 0.04609 0.04823 -1.08702 D5 -0.13169 0.00028 0.00316 0.04238 0.04553 -0.08615 D6 3.01572 0.00028 0.00321 0.04236 0.04556 3.06128 D7 -1.01221 0.00013 -0.00139 0.04706 0.04566 -0.96655 D8 1.11583 0.00011 -0.00049 0.04748 0.04697 1.16280 D9 -3.13722 0.00012 -0.00213 0.04767 0.04552 -3.09169 D10 1.02025 0.00006 0.00038 0.04356 0.04395 1.06420 D11 -3.13490 0.00004 0.00128 0.04398 0.04527 -3.08963 D12 -1.10475 0.00005 -0.00036 0.04417 0.04382 -1.06094 D13 -3.13913 0.00016 -0.00140 0.04733 0.04594 -3.09319 D14 -1.01109 0.00014 -0.00050 0.04775 0.04726 -0.96384 D15 1.01905 0.00015 -0.00214 0.04794 0.04581 1.06486 D16 -3.13410 0.00001 0.00004 0.00045 0.00049 -3.13362 D17 0.00931 0.00001 0.00003 0.00030 0.00033 0.00964 D18 0.00143 0.00001 -0.00003 0.00049 0.00046 0.00190 D19 -3.13834 0.00001 -0.00003 0.00034 0.00031 -3.13803 D20 -3.13669 -0.00007 0.00037 -0.00326 -0.00289 -3.13958 D21 0.00068 -0.00002 0.00003 0.00018 0.00021 0.00089 D22 0.00457 -0.00001 0.00026 -0.00135 -0.00109 0.00348 D23 -3.14124 0.00004 -0.00008 0.00209 0.00201 -3.13924 D24 -0.04763 0.00020 0.00106 0.01688 0.01793 -0.02969 D25 -2.17902 -0.00006 0.00044 0.01371 0.01416 -2.16486 D26 2.08769 0.00023 0.00106 0.01715 0.01822 2.10591 D27 3.09801 0.00015 0.00138 0.01359 0.01497 3.11298 D28 0.96661 -0.00010 0.00077 0.01042 0.01119 0.97781 D29 -1.04986 0.00018 0.00139 0.01386 0.01526 -1.03460 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.172033 0.001800 NO RMS Displacement 0.051341 0.001200 NO Predicted change in Energy=-9.267231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567884 0.215619 -0.040028 2 1 0 -2.487914 0.782697 0.068669 3 1 0 -1.856474 -0.802785 -0.287962 4 6 0 -0.857302 0.196899 1.296644 5 6 0 0.390493 0.540681 1.536888 6 1 0 -1.467508 -0.144688 2.115445 7 1 0 0.801583 0.483333 2.526881 8 1 0 1.055085 0.892590 0.772136 9 6 0 -2.700997 0.482856 -2.776319 10 1 0 -3.125465 0.585932 -3.757136 11 1 0 -3.334888 0.037979 -2.034908 12 6 0 -1.474755 0.886022 -2.518983 13 6 0 -0.744951 0.804524 -1.194320 14 1 0 -0.897255 1.326013 -3.313630 15 1 0 -0.413469 1.802911 -0.921562 16 1 0 0.151861 0.207267 -1.337266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086208 0.000000 3 H 1.087154 1.743461 0.000000 4 C 1.513924 2.123670 2.123367 0.000000 5 C 2.535265 3.240288 3.191213 1.316396 0.000000 6 H 2.187684 2.467907 2.522053 1.076786 2.063160 7 H 3.503579 4.117428 4.079547 2.085049 1.073485 8 H 2.828049 3.613832 3.532036 2.101504 1.072552 9 C 2.973659 2.868669 2.925408 4.479956 5.307015 10 H 4.047232 3.883551 3.946397 5.553072 6.355368 11 H 2.670844 2.386840 2.438116 4.154867 5.185451 12 C 2.569695 2.780846 2.824045 3.926213 4.477555 13 C 1.535063 2.152565 2.154161 2.566463 2.969570 14 H 3.521248 3.776947 3.821852 4.746696 5.079623 15 H 2.151574 2.514898 3.045220 2.774293 2.878117 16 H 2.154164 3.045683 2.480858 2.820639 2.903252 6 7 8 9 10 6 H 0.000000 7 H 2.390076 0.000000 8 H 3.040378 1.819583 0.000000 9 C 5.083764 6.355469 5.183393 0.000000 10 H 6.145717 7.410878 6.171333 1.073686 0.000000 11 H 4.554767 6.174030 5.280314 1.072112 1.819391 12 C 4.747667 5.550190 4.151096 1.316219 2.085167 13 C 3.518187 4.042557 2.667365 2.536199 3.504662 14 H 5.653584 6.140662 4.548953 2.062305 2.389422 15 H 3.758664 3.887080 2.419494 3.227298 4.108095 16 H 3.829810 3.928102 2.394799 3.207120 4.091458 11 12 13 14 15 11 H 0.000000 12 C 2.100857 0.000000 13 C 2.828772 1.514591 0.000000 14 H 3.039114 1.076366 2.187835 0.000000 15 H 3.590155 2.125739 1.086764 2.486658 0.000000 16 H 3.559885 2.122037 1.086932 2.501650 1.743126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353447 0.683230 -0.019308 2 1 0 -0.011980 1.273417 0.826225 3 1 0 -0.063575 1.225587 -0.915816 4 6 0 -1.865037 0.612742 0.026437 5 6 0 -2.610392 -0.471634 -0.011936 6 1 0 -2.349218 1.572269 0.092350 7 1 0 -3.681676 -0.410589 0.019586 8 1 0 -2.198001 -1.459776 -0.074192 9 6 0 2.612500 0.469525 -0.007517 10 1 0 3.684136 0.405389 0.009382 11 1 0 2.202048 1.459212 -0.045881 12 6 0 1.864808 -0.613369 0.019497 13 6 0 0.351832 -0.680104 -0.001382 14 1 0 2.347522 -1.574570 0.060032 15 1 0 0.019644 -1.240932 0.868203 16 1 0 0.049517 -1.252349 -0.874630 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3625312 1.6764220 1.4875795 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1931681603 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= 7.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti3attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000828 0.000088 0.000206 Ang= -0.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.688993391 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 0.000081278 0.000177795 -0.000316265 2 1 0.000105232 0.000280000 0.000212508 3 1 -0.000219701 0.000128863 0.000029777 4 6 -0.000175785 -0.000451032 0.000191463 5 6 0.000083552 0.000358706 0.000096488 6 1 0.000117893 -0.000337529 -0.000056885 7 1 -0.000069063 0.000098520 -0.000041409 8 1 0.000081079 -0.000165762 0.000040970 9 6 -0.000294521 0.000088901 -0.000209954 10 1 0.000109444 -0.000003815 0.000193775 11 1 -0.000201381 -0.000273385 0.000149802 12 6 0.000314653 0.000071938 0.000390624 13 6 0.000036461 -0.000077794 -0.000218576 14 1 0.000324284 -0.000025610 -0.000205467 15 1 -0.000332561 0.000035325 -0.000339626 16 1 0.000039134 0.000094880 0.000082776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451032 RMS 0.000202490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602656 RMS 0.000170632 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.05D-05 DEPred=-9.27D-05 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4600D-01 Trust test= 7.61D-01 RLast= 1.82D-01 DXMaxT set to 5.46D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00321 0.00477 0.00665 0.01725 0.01738 Eigenvalues --- 0.03204 0.03205 0.03205 0.03245 0.03820 Eigenvalues --- 0.03864 0.05303 0.05497 0.09404 0.09838 Eigenvalues --- 0.12968 0.13055 0.15546 0.16000 0.16000 Eigenvalues --- 0.16001 0.16163 0.16687 0.20468 0.21996 Eigenvalues --- 0.22225 0.25608 0.27769 0.31513 0.34791 Eigenvalues --- 0.35183 0.35222 0.35404 0.35740 0.36385 Eigenvalues --- 0.36469 0.36701 0.36815 0.36834 0.39222 Eigenvalues --- 0.63224 0.63628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.52666716D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82696 0.17304 Iteration 1 RMS(Cart)= 0.02523033 RMS(Int)= 0.00030870 Iteration 2 RMS(Cart)= 0.00054716 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05264 0.00008 -0.00006 0.00049 0.00043 2.05306 R2 2.05442 -0.00007 -0.00012 0.00058 0.00046 2.05488 R3 2.86090 0.00023 -0.00035 0.00072 0.00037 2.86127 R4 2.90085 0.00008 0.00071 -0.00468 -0.00397 2.89687 R5 2.48763 0.00018 0.00001 -0.00006 -0.00005 2.48758 R6 2.03483 0.00000 0.00002 -0.00002 -0.00001 2.03483 R7 2.02859 -0.00007 -0.00002 -0.00001 -0.00003 2.02856 R8 2.02683 -0.00003 0.00003 -0.00001 0.00003 2.02686 R9 2.02897 -0.00022 -0.00017 0.00037 0.00020 2.02917 R10 2.02600 0.00034 0.00016 -0.00038 -0.00021 2.02579 R11 2.48729 0.00039 0.00033 -0.00086 -0.00052 2.48677 R12 2.86216 -0.00041 -0.00082 0.00335 0.00252 2.86469 R13 2.03404 0.00032 0.00056 -0.00184 -0.00128 2.03276 R14 2.05369 -0.00015 -0.00021 0.00056 0.00035 2.05404 R15 2.05400 -0.00003 -0.00021 0.00126 0.00104 2.05505 A1 1.86193 0.00009 0.00070 -0.00247 -0.00177 1.86016 A2 1.89195 -0.00023 -0.00004 -0.00021 -0.00024 1.89170 A3 1.90608 -0.00008 -0.00046 0.00418 0.00372 1.90980 A4 1.89059 -0.00025 -0.00031 -0.00179 -0.00210 1.88849 A5 1.90731 -0.00017 -0.00051 0.00170 0.00118 1.90848 A6 2.00098 0.00060 0.00064 -0.00158 -0.00093 2.00004 A7 2.21781 0.00014 0.00017 -0.00070 -0.00052 2.21729 A8 1.99250 -0.00006 -0.00031 0.00025 -0.00005 1.99245 A9 2.07285 -0.00008 0.00013 0.00044 0.00057 2.07343 A10 2.11455 -0.00007 -0.00027 0.00044 0.00017 2.11471 A11 2.14469 0.00010 0.00033 -0.00064 -0.00031 2.14437 A12 2.02395 -0.00004 -0.00006 0.00020 0.00015 2.02410 A13 2.02397 -0.00003 -0.00008 -0.00009 -0.00017 2.02380 A14 2.11473 -0.00009 -0.00086 0.00276 0.00189 2.11663 A15 2.14449 0.00012 0.00094 -0.00267 -0.00172 2.14276 A16 2.21858 -0.00015 -0.00015 -0.00352 -0.00366 2.21492 A17 2.07227 0.00020 0.00051 0.00346 0.00397 2.07624 A18 1.99233 -0.00004 -0.00036 0.00006 -0.00031 1.99202 A19 2.00423 -0.00014 -0.00041 0.00258 0.00217 2.00639 A20 1.90417 0.00021 -0.00047 0.00346 0.00299 1.90716 A21 1.90753 0.00003 0.00009 -0.00102 -0.00093 1.90660 A22 1.89341 -0.00012 0.00032 -0.00222 -0.00190 1.89151 A23 1.88821 0.00001 0.00015 -0.00125 -0.00110 1.88712 A24 1.86100 0.00003 0.00039 -0.00193 -0.00154 1.85945 D1 -2.22047 0.00004 -0.00769 0.04950 0.04181 -2.17866 D2 0.92696 0.00005 -0.00770 0.04975 0.04205 0.96901 D3 2.04873 0.00019 -0.00834 0.05346 0.04512 2.09385 D4 -1.08702 0.00019 -0.00835 0.05371 0.04536 -1.04166 D5 -0.08615 0.00019 -0.00788 0.05368 0.04580 -0.04035 D6 3.06128 0.00019 -0.00788 0.05393 0.04605 3.10733 D7 -0.96655 -0.00012 -0.00790 -0.03186 -0.03976 -1.00632 D8 1.16280 -0.00022 -0.00813 -0.03032 -0.03844 1.12436 D9 -3.09169 -0.00005 -0.00788 -0.03126 -0.03914 -3.13083 D10 1.06420 -0.00015 -0.00760 -0.03151 -0.03912 1.02508 D11 -3.08963 -0.00024 -0.00783 -0.02997 -0.03780 -3.12743 D12 -1.06094 -0.00008 -0.00758 -0.03091 -0.03850 -1.09943 D13 -3.09319 -0.00018 -0.00795 -0.03366 -0.04161 -3.13480 D14 -0.96384 -0.00028 -0.00818 -0.03212 -0.04029 -1.00413 D15 1.06486 -0.00012 -0.00793 -0.03306 -0.04099 1.02387 D16 -3.13362 -0.00009 -0.00008 -0.00192 -0.00201 -3.13563 D17 0.00964 -0.00015 -0.00006 -0.00351 -0.00357 0.00607 D18 0.00190 -0.00009 -0.00008 -0.00218 -0.00226 -0.00037 D19 -3.13803 -0.00015 -0.00005 -0.00377 -0.00382 3.14133 D20 -3.13958 0.00003 0.00050 0.00028 0.00078 -3.13880 D21 0.00089 -0.00004 -0.00004 -0.00179 -0.00183 -0.00094 D22 0.00348 -0.00008 0.00019 -0.00179 -0.00160 0.00187 D23 -3.13924 -0.00016 -0.00035 -0.00386 -0.00421 3.13974 D24 -0.02969 0.00002 -0.00310 0.01388 0.01078 -0.01891 D25 -2.16486 -0.00006 -0.00245 0.00929 0.00684 -2.15802 D26 2.10591 -0.00003 -0.00315 0.01337 0.01022 2.11613 D27 3.11298 0.00009 -0.00259 0.01587 0.01328 3.12625 D28 0.97781 0.00001 -0.00194 0.01128 0.00934 0.98715 D29 -1.03460 0.00004 -0.00264 0.01536 0.01272 -1.02188 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.093579 0.001800 NO RMS Displacement 0.025200 0.001200 NO Predicted change in Energy=-4.876868D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576423 0.234459 -0.035789 2 1 0 -2.483103 0.819734 0.089602 3 1 0 -1.891294 -0.774798 -0.290120 4 6 0 -0.853236 0.183454 1.293481 5 6 0 0.391380 0.538824 1.533227 6 1 0 -1.450531 -0.194208 2.105929 7 1 0 0.812496 0.457785 2.517315 8 1 0 1.043759 0.922604 0.773284 9 6 0 -2.695803 0.474299 -2.778785 10 1 0 -3.116785 0.560480 -3.762844 11 1 0 -3.332623 0.042754 -2.032185 12 6 0 -1.469904 0.878221 -2.522420 13 6 0 -0.750552 0.814747 -1.189551 14 1 0 -0.883573 1.301134 -3.318957 15 1 0 -0.424379 1.818096 -0.928094 16 1 0 0.150734 0.220264 -1.319543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086434 0.000000 3 H 1.087395 1.742687 0.000000 4 C 1.514120 2.123828 2.122170 0.000000 5 C 2.535093 3.228872 3.203248 1.316371 0.000000 6 H 2.187821 2.481907 2.504478 1.076783 2.063482 7 H 3.503591 4.109230 4.087962 2.085112 1.073469 8 H 2.827277 3.593989 3.553384 2.101318 1.072567 9 C 2.972300 2.896931 2.898436 4.479174 5.303613 10 H 4.045979 3.912813 3.917219 5.552678 6.352642 11 H 2.665818 2.413992 2.404289 4.150567 5.179425 12 C 2.570820 2.802258 2.809485 3.927351 4.475248 13 C 1.532960 2.153599 2.153351 2.564084 2.965411 14 H 3.520941 3.795855 3.807735 4.746021 5.074477 15 H 2.152051 2.504152 3.046630 2.791302 2.891384 16 H 2.152045 3.046662 2.493940 2.799501 2.880571 6 7 8 9 10 6 H 0.000000 7 H 2.390737 0.000000 8 H 3.040509 1.819666 0.000000 9 C 5.085080 6.352725 5.177113 0.000000 10 H 6.147232 7.408792 6.165851 1.073790 0.000000 11 H 4.552187 6.168647 5.272334 1.072000 1.819288 12 C 4.751011 5.548428 4.145135 1.315942 2.086103 13 C 3.516838 4.038738 2.661561 2.534871 3.505074 14 H 5.655694 6.135957 4.539199 2.063883 2.394334 15 H 3.782546 3.905272 2.419096 3.223385 4.106879 16 H 3.803905 3.900747 2.381323 3.208846 4.094160 11 12 13 14 15 11 H 0.000000 12 C 2.099537 0.000000 13 C 2.823667 1.515928 0.000000 14 H 3.039267 1.075690 2.188295 0.000000 15 H 3.581723 2.125644 1.086949 2.488842 0.000000 16 H 3.559935 2.122802 1.087485 2.497143 1.742715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352930 0.684657 0.003366 2 1 0 -0.031888 1.261345 0.866326 3 1 0 -0.044956 1.244909 -0.876234 4 6 0 -1.865314 0.612787 0.012767 5 6 0 -2.607740 -0.473846 -0.016689 6 1 0 -2.351963 1.572891 0.041674 7 1 0 -3.679563 -0.414627 -0.011940 8 1 0 -2.192039 -1.462130 -0.046467 9 6 0 2.611455 0.468661 -0.014924 10 1 0 3.683492 0.407328 -0.014987 11 1 0 2.198080 1.457506 -0.037068 12 6 0 1.865204 -0.614940 0.010027 13 6 0 0.350561 -0.677335 0.010031 14 1 0 2.345054 -1.577469 0.029790 15 1 0 0.030882 -1.241971 0.882069 16 1 0 0.035483 -1.247685 -0.860630 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3580823 1.6781348 1.4886220 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2401402358 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= 7.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti3attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001021 0.000069 -0.000101 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689044848 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.000408451 -0.000698261 0.000530576 2 1 0.000106684 0.000375827 -0.000054780 3 1 0.000143468 0.000288858 -0.000048165 4 6 -0.000211130 -0.000389534 0.000119479 5 6 0.000155635 0.000220118 0.000121202 6 1 0.000043363 -0.000026161 0.000002696 7 1 -0.000060606 0.000059821 -0.000036623 8 1 0.000048552 -0.000037056 0.000154035 9 6 -0.000526240 -0.000027139 -0.000630994 10 1 0.000232893 0.000042531 0.000229801 11 1 -0.000394273 -0.000128477 0.000183560 12 6 0.000421603 -0.000347912 0.001818378 13 6 0.000915603 0.000279703 -0.001795382 14 1 0.000284025 0.000310523 -0.000587718 15 1 -0.000362051 -0.000078445 -0.000063100 16 1 -0.000389076 0.000155602 0.000057035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001818378 RMS 0.000481158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001051144 RMS 0.000305754 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 1 2 3 4 5 DE= -5.15D-05 DEPred=-4.88D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 9.1825D-01 4.9072D-01 Trust test= 1.06D+00 RLast= 1.64D-01 DXMaxT set to 5.46D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00217 0.00486 0.00669 0.01732 0.01776 Eigenvalues --- 0.03202 0.03204 0.03210 0.03263 0.03830 Eigenvalues --- 0.03955 0.05375 0.05455 0.09762 0.09878 Eigenvalues --- 0.12982 0.13053 0.15976 0.16000 0.16000 Eigenvalues --- 0.16081 0.16153 0.16696 0.21990 0.22214 Eigenvalues --- 0.22552 0.25556 0.28663 0.32327 0.34618 Eigenvalues --- 0.35188 0.35214 0.35423 0.35818 0.36385 Eigenvalues --- 0.36599 0.36769 0.36815 0.36902 0.42352 Eigenvalues --- 0.63306 0.64871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.09571518D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07750 -0.02353 -0.05398 Iteration 1 RMS(Cart)= 0.01497111 RMS(Int)= 0.00010754 Iteration 2 RMS(Cart)= 0.00016393 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05306 0.00011 0.00005 0.00045 0.00050 2.05356 R2 2.05488 -0.00030 0.00007 -0.00065 -0.00058 2.05430 R3 2.86127 0.00031 0.00014 0.00016 0.00030 2.86157 R4 2.89687 0.00077 -0.00053 0.00128 0.00075 2.89762 R5 2.48758 0.00024 -0.00001 0.00019 0.00018 2.48776 R6 2.03483 -0.00001 -0.00001 -0.00001 -0.00001 2.03481 R7 2.02856 -0.00006 0.00000 -0.00013 -0.00012 2.02844 R8 2.02686 -0.00009 -0.00001 -0.00004 -0.00005 2.02681 R9 2.02917 -0.00030 0.00007 -0.00061 -0.00054 2.02863 R10 2.02579 0.00041 -0.00007 0.00084 0.00077 2.02656 R11 2.48677 0.00072 -0.00015 0.00086 0.00071 2.48748 R12 2.86469 -0.00091 0.00045 -0.00172 -0.00126 2.86342 R13 2.03276 0.00071 -0.00027 0.00133 0.00106 2.03382 R14 2.05404 -0.00020 0.00009 -0.00035 -0.00026 2.05378 R15 2.05505 -0.00041 0.00015 -0.00070 -0.00055 2.05450 A1 1.86016 0.00027 -0.00036 0.00095 0.00059 1.86075 A2 1.89170 -0.00031 -0.00001 -0.00124 -0.00125 1.89046 A3 1.90980 -0.00044 0.00043 -0.00158 -0.00115 1.90865 A4 1.88849 -0.00021 -0.00007 0.00001 -0.00005 1.88844 A5 1.90848 -0.00040 0.00025 -0.00079 -0.00053 1.90795 A6 2.00004 0.00105 -0.00027 0.00258 0.00231 2.00235 A7 2.21729 0.00044 -0.00009 0.00089 0.00079 2.21808 A8 1.99245 -0.00019 0.00009 -0.00067 -0.00059 1.99187 A9 2.07343 -0.00025 0.00000 -0.00019 -0.00019 2.07324 A10 2.11471 -0.00012 0.00010 -0.00052 -0.00042 2.11429 A11 2.14437 0.00020 -0.00013 0.00074 0.00061 2.14499 A12 2.02410 -0.00008 0.00003 -0.00022 -0.00019 2.02391 A13 2.02380 -0.00002 0.00001 -0.00017 -0.00016 2.02364 A14 2.11663 -0.00031 0.00042 -0.00117 -0.00075 2.11587 A15 2.14276 0.00033 -0.00043 0.00134 0.00091 2.14367 A16 2.21492 0.00052 -0.00024 0.00187 0.00163 2.21655 A17 2.07624 -0.00037 0.00015 -0.00128 -0.00113 2.07511 A18 1.99202 -0.00014 0.00009 -0.00059 -0.00050 1.99152 A19 2.00639 -0.00045 0.00030 -0.00214 -0.00185 2.00455 A20 1.90716 0.00008 0.00038 -0.00004 0.00033 1.90749 A21 1.90660 0.00010 -0.00010 0.00047 0.00037 1.90697 A22 1.89151 0.00005 -0.00025 -0.00128 -0.00153 1.88997 A23 1.88712 0.00019 -0.00013 0.00172 0.00159 1.88870 A24 1.85945 0.00006 -0.00024 0.00157 0.00132 1.86078 D1 -2.17866 0.00017 0.00564 0.02552 0.03116 -2.14750 D2 0.96901 0.00008 0.00566 0.02034 0.02600 0.99501 D3 2.09385 0.00012 0.00610 0.02504 0.03114 2.12499 D4 -1.04166 0.00003 0.00612 0.01986 0.02598 -1.01568 D5 -0.04035 0.00009 0.00601 0.02430 0.03031 -0.01004 D6 3.10733 -0.00001 0.00603 0.01912 0.02515 3.13247 D7 -1.00632 0.00012 -0.00062 -0.00292 -0.00354 -1.00986 D8 1.12436 -0.00008 -0.00044 -0.00614 -0.00659 1.11777 D9 -3.13083 0.00010 -0.00058 -0.00403 -0.00461 -3.13543 D10 1.02508 -0.00004 -0.00066 -0.00313 -0.00379 1.02129 D11 -3.12743 -0.00023 -0.00049 -0.00635 -0.00683 -3.13426 D12 -1.09943 -0.00005 -0.00062 -0.00423 -0.00485 -1.10428 D13 -3.13480 0.00012 -0.00075 -0.00191 -0.00266 -3.13746 D14 -1.00413 -0.00007 -0.00057 -0.00513 -0.00570 -1.00983 D15 1.02387 0.00010 -0.00070 -0.00302 -0.00372 1.02015 D16 -3.13563 -0.00011 -0.00013 -0.00481 -0.00494 -3.14057 D17 0.00607 -0.00006 -0.00026 -0.00382 -0.00408 0.00199 D18 -0.00037 -0.00001 -0.00015 0.00058 0.00043 0.00006 D19 3.14133 0.00004 -0.00028 0.00158 0.00130 -3.14056 D20 -3.13880 -0.00004 -0.00010 -0.00155 -0.00164 -3.14045 D21 -0.00094 0.00002 -0.00013 0.00103 0.00089 -0.00005 D22 0.00187 0.00002 -0.00018 -0.00020 -0.00038 0.00149 D23 3.13974 0.00008 -0.00022 0.00237 0.00215 -3.14130 D24 -0.01891 0.00001 0.00180 0.00788 0.00968 -0.00923 D25 -2.15802 0.00018 0.00129 0.01039 0.01169 -2.14633 D26 2.11613 -0.00002 0.00178 0.00832 0.01010 2.12623 D27 3.12625 -0.00004 0.00184 0.00541 0.00725 3.13350 D28 0.98715 0.00013 0.00133 0.00793 0.00925 0.99640 D29 -1.02188 -0.00007 0.00181 0.00586 0.00767 -1.01422 Item Value Threshold Converged? Maximum Force 0.001051 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.061867 0.001800 NO RMS Displacement 0.014990 0.001200 NO Predicted change in Energy=-1.562817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572921 0.231478 -0.037926 2 1 0 -2.475112 0.823712 0.089451 3 1 0 -1.895208 -0.774938 -0.292921 4 6 0 -0.849818 0.173988 1.291306 5 6 0 0.387259 0.550004 1.538968 6 1 0 -1.442238 -0.223620 2.097776 7 1 0 0.806528 0.465599 2.523491 8 1 0 1.034721 0.955343 0.786084 9 6 0 -2.700355 0.481480 -2.775743 10 1 0 -3.121796 0.569130 -3.759164 11 1 0 -3.341989 0.061653 -2.026005 12 6 0 -1.468607 0.871401 -2.523844 13 6 0 -0.745877 0.807338 -1.193593 14 1 0 -0.879924 1.284627 -3.324477 15 1 0 -0.417651 1.810649 -0.935146 16 1 0 0.153152 0.210006 -1.323708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086699 0.000000 3 H 1.087090 1.743038 0.000000 4 C 1.514279 2.123247 2.122045 0.000000 5 C 2.535816 3.220122 3.212623 1.316467 0.000000 6 H 2.187559 2.489398 2.494908 1.076776 2.063449 7 H 3.503919 4.101458 4.095178 2.084898 1.073404 8 H 2.828916 3.580719 3.569679 2.101726 1.072539 9 C 2.971406 2.894339 2.896767 4.478831 5.306109 10 H 4.044829 3.910864 3.914829 5.552052 6.354844 11 H 2.666627 2.409847 2.407621 4.150673 5.182163 12 C 2.569079 2.800828 2.805252 3.927423 4.478167 13 C 1.533357 2.153306 2.153084 2.566449 2.969362 14 H 3.520054 3.796310 3.803017 4.747618 5.079224 15 H 2.152541 2.501398 3.046455 2.796876 2.891081 16 H 2.152445 3.046543 2.495679 2.800989 2.892286 6 7 8 9 10 6 H 0.000000 7 H 2.390231 0.000000 8 H 3.040693 1.819479 0.000000 9 C 5.082442 6.354555 5.182852 0.000000 10 H 6.144357 7.410412 6.171311 1.073505 0.000000 11 H 4.549286 6.170192 5.278457 1.072407 1.819303 12 C 4.749646 5.551261 4.150821 1.316318 2.085766 13 C 3.518651 4.042705 2.666750 2.535620 3.504838 14 H 5.656132 6.141144 4.546537 2.064006 2.393090 15 H 3.792973 3.907677 2.409059 3.219507 4.102298 16 H 3.799980 3.910647 2.404976 3.213193 4.097036 11 12 13 14 15 11 H 0.000000 12 C 2.100737 0.000000 13 C 2.826438 1.515259 0.000000 14 H 3.040306 1.076251 2.187793 0.000000 15 H 3.577808 2.123831 1.086812 2.489839 0.000000 16 H 3.568086 2.123175 1.087193 2.495021 1.743231 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352438 0.682214 0.000790 2 1 0 -0.034851 1.252027 0.869909 3 1 0 -0.040109 1.248343 -0.873117 4 6 0 -1.865142 0.613236 0.003792 5 6 0 -2.610354 -0.471975 -0.004042 6 1 0 -2.349551 1.574859 0.012562 7 1 0 -3.681937 -0.409517 -0.001868 8 1 0 -2.197754 -1.461943 -0.012002 9 6 0 2.611404 0.470383 -0.003914 10 1 0 3.683144 0.408889 -0.002148 11 1 0 2.198218 1.459965 -0.011868 12 6 0 1.865547 -0.614206 0.003709 13 6 0 0.351715 -0.679899 0.001027 14 1 0 2.347275 -1.576593 0.011797 15 1 0 0.033497 -1.248436 0.870890 16 1 0 0.037679 -1.246123 -0.872334 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3616705 1.6770241 1.4876843 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2058353152 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= 7.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti3attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000583 0.000034 0.000050 Ang= -0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689065326 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 -0.000321398 -0.000580242 0.000621537 2 1 0.000112778 0.000181678 -0.000051214 3 1 0.000084657 0.000181637 -0.000117139 4 6 -0.000105897 0.000018821 -0.000010924 5 6 0.000004795 0.000105168 0.000054088 6 1 0.000041758 -0.000043170 0.000006000 7 1 0.000004032 -0.000005518 -0.000002740 8 1 0.000017336 -0.000055472 0.000039122 9 6 -0.000197411 0.000022986 -0.000123107 10 1 0.000130168 0.000043558 0.000042403 11 1 -0.000116971 -0.000065851 -0.000003301 12 6 0.000176062 -0.000195535 0.000958202 13 6 0.000475006 0.000227924 -0.001176810 14 1 0.000096686 0.000092602 -0.000337856 15 1 -0.000165625 -0.000030062 0.000027741 16 1 -0.000235977 0.000101476 0.000073997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176810 RMS 0.000286452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567398 RMS 0.000147796 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 1 2 3 4 5 6 DE= -2.05D-05 DEPred=-1.56D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 9.1825D-01 2.2590D-01 Trust test= 1.31D+00 RLast= 7.53D-02 DXMaxT set to 5.46D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00503 0.00671 0.01739 0.01813 Eigenvalues --- 0.03197 0.03206 0.03221 0.03300 0.03859 Eigenvalues --- 0.03911 0.05300 0.05493 0.09767 0.09929 Eigenvalues --- 0.12977 0.13082 0.15656 0.16000 0.16000 Eigenvalues --- 0.16040 0.16172 0.16805 0.20704 0.22031 Eigenvalues --- 0.22351 0.26027 0.27891 0.31700 0.34975 Eigenvalues --- 0.35218 0.35269 0.35400 0.35773 0.36387 Eigenvalues --- 0.36604 0.36735 0.36819 0.36961 0.38583 Eigenvalues --- 0.63459 0.63918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.22267387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54042 -0.58560 -0.03126 0.07644 Iteration 1 RMS(Cart)= 0.00582924 RMS(Int)= 0.00001913 Iteration 2 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05356 0.00000 0.00022 -0.00012 0.00010 2.05366 R2 2.05430 -0.00017 -0.00039 -0.00023 -0.00062 2.05369 R3 2.86157 0.00006 -0.00001 -0.00010 -0.00010 2.86147 R4 2.89762 0.00057 0.00090 0.00140 0.00230 2.89992 R5 2.48776 0.00005 0.00011 -0.00008 0.00003 2.48779 R6 2.03481 0.00000 0.00000 0.00000 0.00000 2.03481 R7 2.02844 0.00000 -0.00007 0.00009 0.00002 2.02846 R8 2.02681 -0.00004 -0.00001 -0.00004 -0.00005 2.02675 R9 2.02863 -0.00009 -0.00037 0.00013 -0.00024 2.02839 R10 2.02656 0.00009 0.00050 -0.00026 0.00024 2.02680 R11 2.48748 0.00019 0.00056 -0.00028 0.00028 2.48776 R12 2.86342 -0.00052 -0.00116 -0.00066 -0.00182 2.86160 R13 2.03382 0.00034 0.00088 0.00017 0.00104 2.03486 R14 2.05378 -0.00007 -0.00025 0.00007 -0.00018 2.05360 R15 2.05450 -0.00026 -0.00044 -0.00042 -0.00086 2.05363 A1 1.86075 0.00013 0.00071 0.00034 0.00105 1.86179 A2 1.89046 -0.00009 -0.00068 0.00003 -0.00064 1.88981 A3 1.90865 -0.00021 -0.00099 -0.00105 -0.00204 1.90660 A4 1.88844 0.00001 -0.00007 0.00163 0.00156 1.89000 A5 1.90795 -0.00021 -0.00057 -0.00055 -0.00112 1.90683 A6 2.00235 0.00037 0.00157 -0.00033 0.00124 2.00359 A7 2.21808 0.00014 0.00053 -0.00016 0.00037 2.21844 A8 1.99187 -0.00004 -0.00045 0.00037 -0.00008 1.99178 A9 2.07324 -0.00010 -0.00007 -0.00021 -0.00028 2.07296 A10 2.11429 -0.00002 -0.00036 0.00031 -0.00004 2.11425 A11 2.14499 0.00004 0.00049 -0.00036 0.00013 2.14511 A12 2.02391 -0.00002 -0.00013 0.00005 -0.00008 2.02382 A13 2.02364 0.00001 -0.00011 0.00025 0.00013 2.02378 A14 2.11587 -0.00022 -0.00087 -0.00069 -0.00156 2.11431 A15 2.14367 0.00020 0.00098 0.00045 0.00143 2.14510 A16 2.21655 0.00030 0.00098 0.00102 0.00200 2.21855 A17 2.07511 -0.00028 -0.00056 -0.00161 -0.00218 2.07294 A18 1.99152 -0.00002 -0.00042 0.00059 0.00017 1.99169 A19 2.00455 -0.00012 -0.00128 0.00032 -0.00096 2.00359 A20 1.90749 -0.00003 -0.00016 -0.00044 -0.00061 1.90688 A21 1.90697 -0.00001 0.00028 -0.00060 -0.00032 1.90665 A22 1.88997 0.00004 -0.00060 0.00041 -0.00019 1.88978 A23 1.88870 0.00007 0.00097 0.00016 0.00113 1.88984 A24 1.86078 0.00005 0.00096 0.00016 0.00112 1.86190 D1 -2.14750 0.00008 0.01155 0.00202 0.01357 -2.13393 D2 0.99501 0.00009 0.00875 0.00501 0.01375 1.00877 D3 2.12499 -0.00003 0.01111 0.00076 0.01187 2.13685 D4 -1.01568 -0.00002 0.00830 0.00374 0.01205 -1.00364 D5 -0.01004 -0.00001 0.01083 0.00046 0.01129 0.00125 D6 3.13247 0.00000 0.00803 0.00344 0.01147 -3.13925 D7 -1.00986 0.00003 -0.00361 -0.00171 -0.00532 -1.01518 D8 1.11777 -0.00002 -0.00541 -0.00129 -0.00670 1.11107 D9 -3.13543 0.00002 -0.00420 -0.00168 -0.00588 -3.14131 D10 1.02129 -0.00006 -0.00364 -0.00221 -0.00585 1.01544 D11 -3.13426 -0.00010 -0.00545 -0.00179 -0.00723 -3.14150 D12 -1.10428 -0.00006 -0.00423 -0.00218 -0.00641 -1.11069 D13 -3.13746 0.00005 -0.00307 -0.00072 -0.00379 -3.14125 D14 -1.00983 0.00000 -0.00487 -0.00030 -0.00518 -1.01501 D15 1.02015 0.00004 -0.00366 -0.00069 -0.00435 1.01580 D16 -3.14057 0.00001 -0.00262 0.00279 0.00017 -3.14040 D17 0.00199 -0.00004 -0.00207 -0.00009 -0.00215 -0.00016 D18 0.00006 0.00000 0.00030 -0.00031 -0.00001 0.00005 D19 -3.14056 -0.00004 0.00085 -0.00319 -0.00234 3.14029 D20 -3.14045 -0.00001 -0.00070 0.00009 -0.00062 -3.14106 D21 -0.00005 0.00000 0.00055 -0.00049 0.00006 0.00001 D22 0.00149 -0.00002 -0.00005 -0.00136 -0.00141 0.00008 D23 -3.14130 -0.00001 0.00120 -0.00193 -0.00073 3.14115 D24 -0.00923 0.00000 0.00337 0.00231 0.00569 -0.00355 D25 -2.14633 0.00009 0.00492 0.00235 0.00728 -2.13906 D26 2.12623 -0.00003 0.00360 0.00186 0.00547 2.13170 D27 3.13350 -0.00001 0.00217 0.00286 0.00504 3.13854 D28 0.99640 0.00008 0.00372 0.00290 0.00663 1.00303 D29 -1.01422 -0.00004 0.00240 0.00242 0.00482 -1.00940 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.024508 0.001800 NO RMS Displacement 0.005831 0.001200 NO Predicted change in Energy=-4.926493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571892 0.231540 -0.037654 2 1 0 -2.470965 0.828335 0.090937 3 1 0 -1.898346 -0.772674 -0.294631 4 6 0 -0.848300 0.170527 1.291093 5 6 0 0.386103 0.553452 1.541578 6 1 0 -1.437856 -0.236589 2.094913 7 1 0 0.805725 0.465306 2.525633 8 1 0 1.031649 0.966425 0.791241 9 6 0 -2.702080 0.483140 -2.775003 10 1 0 -3.121309 0.570373 -3.759266 11 1 0 -3.346934 0.067979 -2.025245 12 6 0 -1.468376 0.867877 -2.523935 13 6 0 -0.744593 0.806434 -1.195232 14 1 0 -0.878961 1.275646 -3.327564 15 1 0 -0.418044 1.810573 -0.938274 16 1 0 0.154341 0.209506 -1.324041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086753 0.000000 3 H 1.086764 1.743498 0.000000 4 C 1.514225 2.122764 2.122910 0.000000 5 C 2.536010 3.216016 3.216984 1.316482 0.000000 6 H 2.187453 2.493450 2.491858 1.076776 2.063292 7 H 3.504019 4.098320 4.098596 2.084894 1.073413 8 H 2.829409 3.574605 3.576096 2.101788 1.072512 9 C 2.972155 2.895892 2.894012 4.479661 5.307984 10 H 4.045479 3.913254 3.911919 5.552709 6.356192 11 H 2.669839 2.413232 2.408346 4.153527 5.185892 12 C 2.568508 2.800769 2.801086 3.927497 4.479549 13 C 1.534573 2.152921 2.153094 2.568452 2.971970 14 H 3.520486 3.797462 3.799138 4.749129 5.082372 15 H 2.153098 2.497709 3.046103 2.800884 2.894249 16 H 2.152941 3.045873 2.497576 2.801023 2.895477 6 7 8 9 10 6 H 0.000000 7 H 2.389945 0.000000 8 H 3.040602 1.819416 0.000000 9 C 5.082554 6.356238 5.185788 0.000000 10 H 6.144641 7.411652 6.173414 1.073376 0.000000 11 H 4.551158 6.173567 5.283161 1.072536 1.819378 12 C 4.749161 5.552633 4.153340 1.316466 2.084883 13 C 3.520450 4.045329 2.669590 2.536129 3.504108 14 H 5.657073 6.144488 4.550891 2.063287 2.389959 15 H 3.798831 3.912289 2.409444 3.217526 4.099236 16 H 3.797807 3.912764 2.411849 3.215479 4.097613 11 12 13 14 15 11 H 0.000000 12 C 2.101787 0.000000 13 C 2.829561 1.514295 0.000000 14 H 3.040623 1.076804 2.187477 0.000000 15 H 3.577225 2.122780 1.086719 2.491445 0.000000 16 H 3.573603 2.122830 1.086737 2.493687 1.743519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352827 0.681391 0.001073 2 1 0 -0.037526 1.246874 0.873910 3 1 0 -0.036561 1.249710 -0.869585 4 6 0 -1.865522 0.613350 0.000295 5 6 0 -2.611793 -0.471179 -0.000273 6 1 0 -2.349273 1.575343 -0.000862 7 1 0 -3.683322 -0.407622 -0.001902 8 1 0 -2.200288 -1.461607 -0.000385 9 6 0 2.611880 0.471121 -0.000756 10 1 0 3.683370 0.407513 -0.000141 11 1 0 2.200463 1.461607 -0.003009 12 6 0 1.865500 -0.613313 0.000697 13 6 0 0.352735 -0.681361 -0.000547 14 1 0 2.349180 -1.575372 0.002543 15 1 0 0.036440 -1.249737 0.870007 16 1 0 0.037682 -1.246760 -0.873509 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3635658 1.6759793 1.4868951 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1759088165 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= 7.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti3attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000199 0.000016 0.000005 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070344 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000097675 0.000008678 0.000139296 2 1 -0.000015002 0.000001796 -0.000027305 3 1 0.000032411 0.000012368 0.000005031 4 6 0.000011553 -0.000102457 -0.000099616 5 6 0.000041122 -0.000080107 -0.000018248 6 1 -0.000017934 0.000049540 0.000017186 7 1 -0.000017243 0.000043622 0.000005092 8 1 -0.000012192 0.000040466 0.000007252 9 6 -0.000024898 -0.000043693 0.000042170 10 1 -0.000006658 0.000015009 -0.000019004 11 1 0.000001346 0.000024519 -0.000000918 12 6 0.000083586 -0.000014796 0.000069609 13 6 0.000021769 0.000045943 -0.000171112 14 1 -0.000012745 -0.000000736 0.000008767 15 1 -0.000008581 0.000002278 0.000032303 16 1 0.000021141 -0.000002429 0.000009496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171112 RMS 0.000049732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108511 RMS 0.000027817 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 1 2 3 4 5 6 7 DE= -5.02D-06 DEPred=-4.93D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-02 DXNew= 9.1825D-01 1.1518D-01 Trust test= 1.02D+00 RLast= 3.84D-02 DXMaxT set to 5.46D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00502 0.00672 0.01742 0.01830 Eigenvalues --- 0.03191 0.03214 0.03220 0.03419 0.03881 Eigenvalues --- 0.03933 0.05290 0.05513 0.09321 0.09883 Eigenvalues --- 0.12986 0.13101 0.15230 0.16000 0.16001 Eigenvalues --- 0.16039 0.16170 0.16992 0.20665 0.22063 Eigenvalues --- 0.22497 0.25888 0.27341 0.31049 0.34988 Eigenvalues --- 0.35225 0.35250 0.35356 0.35936 0.36389 Eigenvalues --- 0.36551 0.36744 0.36824 0.37058 0.39630 Eigenvalues --- 0.63508 0.64069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.49831035D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84170 0.28679 -0.16272 0.00758 0.02665 Iteration 1 RMS(Cart)= 0.00067750 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05366 0.00001 0.00002 -0.00001 0.00001 2.05367 R2 2.05369 -0.00002 -0.00001 -0.00006 -0.00007 2.05361 R3 2.86147 -0.00007 -0.00001 -0.00016 -0.00017 2.86130 R4 2.89992 0.00007 -0.00002 0.00039 0.00037 2.90029 R5 2.48779 0.00001 0.00002 0.00000 0.00002 2.48781 R6 2.03481 0.00000 0.00000 0.00001 0.00001 2.03482 R7 2.02846 -0.00001 -0.00002 0.00001 -0.00001 2.02845 R8 2.02675 0.00000 0.00001 -0.00001 0.00000 2.02675 R9 2.02839 0.00002 -0.00006 0.00011 0.00004 2.02843 R10 2.02680 -0.00001 0.00009 -0.00011 -0.00002 2.02678 R11 2.48776 0.00003 0.00012 -0.00008 0.00003 2.48779 R12 2.86160 -0.00011 -0.00009 -0.00030 -0.00038 2.86122 R13 2.03486 -0.00001 0.00010 -0.00009 0.00001 2.03487 R14 2.05360 0.00001 -0.00005 0.00006 0.00001 2.05361 R15 2.05363 0.00002 0.00000 0.00000 0.00000 2.05363 A1 1.86179 0.00000 0.00008 0.00004 0.00012 1.86192 A2 1.88981 0.00004 -0.00006 0.00041 0.00035 1.89016 A3 1.90660 0.00000 -0.00002 -0.00007 -0.00009 1.90651 A4 1.89000 0.00000 -0.00023 0.00019 -0.00004 1.88996 A5 1.90683 0.00001 -0.00001 -0.00016 -0.00017 1.90666 A6 2.00359 -0.00005 0.00023 -0.00038 -0.00015 2.00344 A7 2.21844 -0.00002 0.00009 -0.00012 -0.00003 2.21841 A8 1.99178 0.00001 -0.00011 0.00018 0.00007 1.99185 A9 2.07296 0.00000 0.00002 -0.00006 -0.00004 2.07292 A10 2.11425 0.00000 -0.00009 0.00011 0.00001 2.11426 A11 2.14511 0.00000 0.00012 -0.00012 0.00000 2.14511 A12 2.02382 0.00000 -0.00002 0.00002 -0.00001 2.02381 A13 2.02378 0.00001 -0.00005 0.00009 0.00005 2.02382 A14 2.11431 -0.00001 -0.00005 -0.00006 -0.00011 2.11420 A15 2.14510 0.00000 0.00009 -0.00003 0.00006 2.14516 A16 2.21855 -0.00004 0.00000 -0.00006 -0.00006 2.21849 A17 2.07294 0.00002 0.00014 -0.00022 -0.00007 2.07286 A18 1.99169 0.00002 -0.00014 0.00028 0.00014 1.99183 A19 2.00359 -0.00006 -0.00022 -0.00005 -0.00028 2.00331 A20 1.90688 0.00000 -0.00004 -0.00014 -0.00018 1.90670 A21 1.90665 0.00001 0.00014 -0.00013 0.00002 1.90666 A22 1.88978 0.00004 -0.00005 0.00025 0.00020 1.88999 A23 1.88984 0.00003 0.00009 0.00009 0.00017 1.89001 A24 1.86190 -0.00001 0.00011 -0.00002 0.00009 1.86199 D1 -2.13393 0.00002 -0.00076 0.00064 -0.00012 -2.13405 D2 1.00877 -0.00001 -0.00146 -0.00015 -0.00161 1.00716 D3 2.13685 0.00000 -0.00071 0.00027 -0.00043 2.13642 D4 -1.00364 -0.00004 -0.00141 -0.00051 -0.00192 -1.00556 D5 0.00125 0.00002 -0.00067 0.00059 -0.00008 0.00116 D6 -3.13925 -0.00002 -0.00137 -0.00019 -0.00157 -3.14081 D7 -1.01518 0.00001 0.00053 -0.00054 -0.00001 -1.01519 D8 1.11107 0.00001 0.00028 -0.00036 -0.00008 1.11099 D9 -3.14131 0.00000 0.00047 -0.00053 -0.00006 -3.14137 D10 1.01544 0.00001 0.00061 -0.00062 -0.00001 1.01543 D11 -3.14150 0.00001 0.00035 -0.00043 -0.00008 -3.14157 D12 -1.11069 0.00001 0.00054 -0.00060 -0.00006 -1.11075 D13 -3.14125 -0.00001 0.00046 -0.00075 -0.00029 -3.14155 D14 -1.01501 -0.00001 0.00021 -0.00057 -0.00036 -1.01537 D15 1.01580 -0.00002 0.00039 -0.00073 -0.00034 1.01545 D16 -3.14040 -0.00006 -0.00061 -0.00115 -0.00176 3.14103 D17 -0.00016 0.00002 -0.00007 0.00014 0.00007 -0.00009 D18 0.00005 -0.00002 0.00012 -0.00033 -0.00021 -0.00016 D19 3.14029 0.00005 0.00066 0.00096 0.00162 -3.14128 D20 -3.14106 -0.00002 -0.00006 -0.00044 -0.00050 -3.14157 D21 0.00001 0.00000 0.00016 -0.00020 -0.00004 -0.00003 D22 0.00008 0.00001 0.00026 -0.00012 0.00014 0.00022 D23 3.14115 0.00002 0.00048 0.00012 0.00060 -3.14143 D24 -0.00355 0.00001 -0.00050 0.00171 0.00121 -0.00234 D25 -2.13906 0.00003 -0.00026 0.00174 0.00148 -2.13758 D26 2.13170 0.00000 -0.00040 0.00158 0.00118 2.13287 D27 3.13854 0.00000 -0.00072 0.00149 0.00077 3.13931 D28 1.00303 0.00002 -0.00048 0.00151 0.00104 1.00407 D29 -1.00940 -0.00001 -0.00062 0.00135 0.00073 -1.00867 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.002253 0.001800 NO RMS Displacement 0.000678 0.001200 YES Predicted change in Energy=-3.181314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571838 0.231069 -0.037851 2 1 0 -2.471151 0.827562 0.090502 3 1 0 -1.897738 -0.773201 -0.295148 4 6 0 -0.848269 0.169956 1.290804 5 6 0 0.386096 0.553030 1.541301 6 1 0 -1.438189 -0.236020 2.094939 7 1 0 0.805245 0.466292 2.525676 8 1 0 1.031530 0.966267 0.791014 9 6 0 -2.702082 0.483387 -2.774537 10 1 0 -3.121438 0.570739 -3.758760 11 1 0 -3.347173 0.069171 -2.024475 12 6 0 -1.468108 0.867559 -2.523843 13 6 0 -0.744381 0.806468 -1.195324 14 1 0 -0.878751 1.274887 -3.327745 15 1 0 -0.418443 1.810732 -0.938058 16 1 0 0.154852 0.209952 -1.323945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.086725 1.743552 0.000000 4 C 1.514137 2.122950 2.122775 0.000000 5 C 2.535919 3.216216 3.216727 1.316492 0.000000 6 H 2.187424 2.493188 2.492441 1.076781 2.063282 7 H 3.503929 4.098214 4.098720 2.084906 1.073407 8 H 2.829320 3.574735 3.575766 2.101795 1.072511 9 C 2.971627 2.894863 2.893675 4.479047 5.307368 10 H 4.044973 3.912244 3.911551 5.552119 6.355609 11 H 2.669214 2.411577 2.408532 4.152801 5.185189 12 C 2.568276 2.800446 2.800671 3.927134 4.479107 13 C 1.534768 2.153027 2.153114 2.568418 2.971755 14 H 3.520416 3.797400 3.798637 4.748978 5.082177 15 H 2.153143 2.497632 3.046039 2.800842 2.894187 16 H 2.153124 3.045980 2.497627 2.800850 2.894963 6 7 8 9 10 6 H 0.000000 7 H 2.389932 0.000000 8 H 3.040597 1.819405 0.000000 9 C 5.082004 6.355619 5.185189 0.000000 10 H 6.144101 7.411066 6.172846 1.073399 0.000000 11 H 4.550487 6.172857 5.282499 1.072525 1.819415 12 C 4.748887 5.552189 4.152856 1.316483 2.084856 13 C 3.520508 4.045109 2.669257 2.535919 3.503880 14 H 5.656970 6.144283 4.550669 2.063262 2.389821 15 H 3.798439 3.911826 2.409405 3.217065 4.098796 16 H 3.798084 3.912583 2.411146 3.215751 4.097874 11 12 13 14 15 11 H 0.000000 12 C 2.101827 0.000000 13 C 2.829421 1.514093 0.000000 14 H 3.040620 1.076808 2.187394 0.000000 15 H 3.576422 2.122755 1.086723 2.491910 0.000000 16 H 3.574177 2.122782 1.086736 2.493519 1.743581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352701 0.681450 0.000715 2 1 0 -0.037031 1.247253 0.873219 3 1 0 -0.036473 1.249119 -0.870332 4 6 0 -1.865309 0.613419 -0.000034 5 6 0 -2.611555 -0.471140 -0.000278 6 1 0 -2.349125 1.575385 -0.000014 7 1 0 -3.683081 -0.407626 -0.000306 8 1 0 -2.200020 -1.461554 -0.000033 9 6 0 2.611481 0.471228 -0.000513 10 1 0 3.682998 0.407705 0.000180 11 1 0 2.199941 1.461654 -0.001820 12 6 0 1.865294 -0.613361 0.000422 13 6 0 0.352740 -0.681584 -0.000389 14 1 0 2.349227 -1.575297 0.001881 15 1 0 0.036521 -1.249294 0.870633 16 1 0 0.037343 -1.247415 -0.872946 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617041 1.6763586 1.4871632 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1844704775 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= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\part1\lkbanti3attempt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000004 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722892. 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) = -231.689070601 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 0.000012789 -0.000015093 0.000026826 2 1 0.000008010 -0.000007094 0.000009719 3 1 -0.000000010 -0.000006389 -0.000010663 4 6 -0.000022723 0.000034845 -0.000017690 5 6 -0.000007416 0.000027707 0.000006557 6 1 0.000002383 -0.000007061 0.000001933 7 1 0.000004688 -0.000019311 -0.000005611 8 1 0.000006212 -0.000010729 -0.000003050 9 6 -0.000023660 0.000011184 0.000010356 10 1 -0.000003282 -0.000005750 -0.000004368 11 1 0.000007443 -0.000000597 -0.000008063 12 6 0.000024027 0.000016667 -0.000016773 13 6 -0.000016250 -0.000004488 -0.000021783 14 1 -0.000005568 -0.000016132 0.000007720 15 1 0.000000126 0.000001853 0.000013715 16 1 0.000013229 0.000000386 0.000011173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034845 RMS 0.000013498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024755 RMS 0.000008157 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 1 2 3 4 5 6 7 8 DE= -2.56D-07 DEPred=-3.18D-07 R= 8.06D-01 Trust test= 8.06D-01 RLast= 4.87D-03 DXMaxT set to 5.46D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00486 0.00592 0.01745 0.01988 Eigenvalues --- 0.03199 0.03215 0.03256 0.03799 0.03901 Eigenvalues --- 0.04596 0.05428 0.05528 0.09048 0.09878 Eigenvalues --- 0.13004 0.13327 0.15293 0.16000 0.16005 Eigenvalues --- 0.16051 0.16168 0.17002 0.20907 0.22067 Eigenvalues --- 0.23116 0.25589 0.27184 0.31351 0.34971 Eigenvalues --- 0.35221 0.35291 0.35448 0.35906 0.36386 Eigenvalues --- 0.36571 0.36770 0.36820 0.37182 0.39047 Eigenvalues --- 0.63495 0.64032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.40006052D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93320 0.10018 -0.06189 0.02375 0.00476 Iteration 1 RMS(Cart)= 0.00041989 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05367 -0.00001 -0.00001 -0.00001 -0.00002 2.05365 R2 2.05361 0.00001 0.00000 0.00001 0.00001 2.05362 R3 2.86130 -0.00002 0.00000 -0.00008 -0.00009 2.86122 R4 2.90029 0.00001 0.00005 0.00003 0.00008 2.90037 R5 2.48781 0.00000 -0.00001 0.00002 0.00001 2.48782 R6 2.03482 0.00000 0.00000 0.00001 0.00001 2.03483 R7 2.02845 0.00000 0.00000 -0.00001 -0.00001 2.02844 R8 2.02675 0.00000 0.00000 0.00000 0.00000 2.02675 R9 2.02843 0.00000 0.00000 0.00001 0.00001 2.02844 R10 2.02678 -0.00001 -0.00001 -0.00001 -0.00002 2.02676 R11 2.48779 0.00002 -0.00001 0.00005 0.00004 2.48783 R12 2.86122 0.00001 -0.00001 -0.00003 -0.00004 2.86118 R13 2.03487 -0.00001 0.00001 -0.00004 -0.00003 2.03484 R14 2.05361 0.00000 0.00000 0.00001 0.00001 2.05362 R15 2.05363 0.00001 -0.00002 0.00004 0.00002 2.05366 A1 1.86192 0.00000 0.00002 0.00002 0.00004 1.86196 A2 1.89016 -0.00001 -0.00001 -0.00003 -0.00004 1.89013 A3 1.90651 0.00001 -0.00005 0.00008 0.00003 1.90654 A4 1.88996 0.00001 0.00007 0.00000 0.00006 1.89002 A5 1.90666 0.00000 -0.00002 -0.00004 -0.00005 1.90661 A6 2.00344 -0.00001 -0.00001 -0.00003 -0.00004 2.00340 A7 2.21841 0.00000 -0.00001 0.00001 0.00001 2.21842 A8 1.99185 0.00000 0.00001 0.00001 0.00002 1.99187 A9 2.07292 0.00000 0.00000 -0.00002 -0.00003 2.07289 A10 2.11426 0.00000 0.00001 -0.00003 -0.00002 2.11424 A11 2.14511 0.00000 -0.00001 0.00004 0.00003 2.14514 A12 2.02381 0.00000 0.00000 -0.00001 0.00000 2.02381 A13 2.02382 0.00000 0.00001 -0.00002 -0.00001 2.02381 A14 2.11420 0.00000 -0.00003 0.00004 0.00001 2.11421 A15 2.14516 0.00000 0.00003 -0.00003 0.00000 2.14516 A16 2.21849 0.00000 0.00004 -0.00007 -0.00003 2.21846 A17 2.07286 0.00000 -0.00005 0.00005 -0.00001 2.07286 A18 1.99183 0.00000 0.00001 0.00002 0.00003 1.99187 A19 2.00331 0.00002 0.00003 0.00000 0.00003 2.00334 A20 1.90670 -0.00001 -0.00003 -0.00008 -0.00011 1.90659 A21 1.90666 -0.00001 -0.00002 -0.00005 -0.00007 1.90660 A22 1.88999 0.00000 0.00003 0.00004 0.00007 1.89005 A23 1.89001 0.00001 -0.00001 0.00013 0.00012 1.89013 A24 1.86199 0.00000 0.00000 -0.00003 -0.00003 1.86196 D1 -2.13405 -0.00001 -0.00063 -0.00010 -0.00073 -2.13478 D2 1.00716 0.00000 -0.00037 -0.00006 -0.00043 1.00672 D3 2.13642 -0.00001 -0.00068 -0.00011 -0.00079 2.13563 D4 -1.00556 0.00000 -0.00043 -0.00007 -0.00050 -1.00605 D5 0.00116 -0.00001 -0.00070 -0.00004 -0.00074 0.00042 D6 -3.14081 0.00000 -0.00045 0.00000 -0.00045 -3.14126 D7 -1.01519 0.00000 0.00011 -0.00004 0.00008 -1.01512 D8 1.11099 0.00000 0.00015 -0.00005 0.00010 1.11109 D9 -3.14137 -0.00001 0.00013 -0.00017 -0.00004 -3.14142 D10 1.01543 0.00000 0.00010 0.00001 0.00011 1.01554 D11 -3.14157 0.00001 0.00014 0.00000 0.00013 -3.14144 D12 -1.11075 -0.00001 0.00011 -0.00012 -0.00001 -1.11076 D13 -3.14155 0.00001 0.00017 -0.00004 0.00013 -3.14142 D14 -1.01537 0.00001 0.00021 -0.00006 0.00015 -1.01522 D15 1.01545 0.00000 0.00018 -0.00017 0.00001 1.01546 D16 3.14103 0.00002 0.00027 0.00023 0.00050 3.14153 D17 -0.00009 -0.00001 0.00006 -0.00006 0.00000 -0.00009 D18 -0.00016 0.00001 0.00001 0.00018 0.00019 0.00003 D19 -3.14128 -0.00002 -0.00021 -0.00010 -0.00031 -3.14159 D20 -3.14157 0.00001 0.00006 0.00004 0.00010 -3.14147 D21 -0.00003 0.00000 -0.00001 0.00009 0.00008 0.00005 D22 0.00022 0.00000 -0.00004 0.00001 -0.00003 0.00019 D23 -3.14143 0.00000 -0.00011 0.00006 -0.00005 -3.14148 D24 -0.00234 0.00000 -0.00022 0.00108 0.00086 -0.00148 D25 -2.13758 0.00001 -0.00022 0.00115 0.00093 -2.13665 D26 2.13287 0.00000 -0.00023 0.00111 0.00088 2.13375 D27 3.13931 0.00001 -0.00015 0.00103 0.00087 3.14018 D28 1.00407 0.00001 -0.00016 0.00110 0.00095 1.00501 D29 -1.00867 0.00000 -0.00017 0.00106 0.00089 -1.00777 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001486 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-3.754308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0868 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5141 -DE/DX = 0.0 ! ! R4 R(1,13) 1.5348 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3165 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0734 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0725 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0725 -DE/DX = 0.0 ! ! R11 R(9,12) 1.3165 -DE/DX = 0.0 ! ! R12 R(12,13) 1.5141 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0867 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.68 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2984 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.235 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2867 -DE/DX = 0.0 ! ! A5 A(3,1,13) 109.2437 -DE/DX = 0.0 ! ! A6 A(4,1,13) 114.7886 -DE/DX = 0.0 ! ! A7 A(1,4,5) 127.1057 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.1247 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.7696 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.1383 -DE/DX = 0.0 ! ! A11 A(4,5,8) 122.9058 -DE/DX = 0.0 ! ! A12 A(7,5,8) 115.956 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.9565 -DE/DX = 0.0 ! ! A14 A(10,9,12) 121.1348 -DE/DX = 0.0 ! ! A15 A(11,9,12) 122.9087 -DE/DX = 0.0 ! ! A16 A(9,12,13) 127.1101 -DE/DX = 0.0 ! ! A17 A(9,12,14) 118.7663 -DE/DX = 0.0 ! ! A18 A(13,12,14) 114.1236 -DE/DX = 0.0 ! ! A19 A(1,13,12) 114.7813 -DE/DX = 0.0 ! ! A20 A(1,13,15) 109.2461 -DE/DX = 0.0 ! ! A21 A(1,13,16) 109.2438 -DE/DX = 0.0 ! ! A22 A(12,13,15) 108.2882 -DE/DX = 0.0 ! ! A23 A(12,13,16) 108.2896 -DE/DX = 0.0 ! ! A24 A(15,13,16) 106.6842 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -122.2722 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 57.7058 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 122.4079 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -57.6141 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 0.0666 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -179.9554 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -58.1662 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 63.655 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -179.9875 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 58.18 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -179.9988 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -63.6413 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -179.9974 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -58.1762 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 58.1813 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 179.9678 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -0.005 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) -0.0093 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) -179.9821 -DE/DX = 0.0 ! ! D20 D(10,9,12,13) -179.9985 -DE/DX = 0.0 ! ! D21 D(10,9,12,14) -0.0017 -DE/DX = 0.0 ! ! D22 D(11,9,12,13) 0.0125 -DE/DX = 0.0 ! ! D23 D(11,9,12,14) -179.9907 -DE/DX = 0.0 ! ! D24 D(9,12,13,1) -0.1339 -DE/DX = 0.0 ! ! D25 D(9,12,13,15) -122.4743 -DE/DX = 0.0 ! ! D26 D(9,12,13,16) 122.2047 -DE/DX = 0.0 ! ! D27 D(14,12,13,1) 179.8692 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 57.5287 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -57.7923 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571838 0.231069 -0.037851 2 1 0 -2.471151 0.827562 0.090502 3 1 0 -1.897738 -0.773201 -0.295148 4 6 0 -0.848269 0.169956 1.290804 5 6 0 0.386096 0.553030 1.541301 6 1 0 -1.438189 -0.236020 2.094939 7 1 0 0.805245 0.466292 2.525676 8 1 0 1.031530 0.966267 0.791014 9 6 0 -2.702082 0.483387 -2.774537 10 1 0 -3.121438 0.570739 -3.758760 11 1 0 -3.347173 0.069171 -2.024475 12 6 0 -1.468108 0.867559 -2.523843 13 6 0 -0.744381 0.806468 -1.195324 14 1 0 -0.878751 1.274887 -3.327745 15 1 0 -0.418443 1.810732 -0.938058 16 1 0 0.154852 0.209952 -1.323945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086758 0.000000 3 H 1.086725 1.743552 0.000000 4 C 1.514137 2.122950 2.122775 0.000000 5 C 2.535919 3.216216 3.216727 1.316492 0.000000 6 H 2.187424 2.493188 2.492441 1.076781 2.063282 7 H 3.503929 4.098214 4.098720 2.084906 1.073407 8 H 2.829320 3.574735 3.575766 2.101795 1.072511 9 C 2.971627 2.894863 2.893675 4.479047 5.307368 10 H 4.044973 3.912244 3.911551 5.552119 6.355609 11 H 2.669214 2.411577 2.408532 4.152801 5.185189 12 C 2.568276 2.800446 2.800671 3.927134 4.479107 13 C 1.534768 2.153027 2.153114 2.568418 2.971755 14 H 3.520416 3.797400 3.798637 4.748978 5.082177 15 H 2.153143 2.497632 3.046039 2.800842 2.894187 16 H 2.153124 3.045980 2.497627 2.800850 2.894963 6 7 8 9 10 6 H 0.000000 7 H 2.389932 0.000000 8 H 3.040597 1.819405 0.000000 9 C 5.082004 6.355619 5.185189 0.000000 10 H 6.144101 7.411066 6.172846 1.073399 0.000000 11 H 4.550487 6.172857 5.282499 1.072525 1.819415 12 C 4.748887 5.552189 4.152856 1.316483 2.084856 13 C 3.520508 4.045109 2.669257 2.535919 3.503880 14 H 5.656970 6.144283 4.550669 2.063262 2.389821 15 H 3.798439 3.911826 2.409405 3.217065 4.098796 16 H 3.798084 3.912583 2.411146 3.215751 4.097874 11 12 13 14 15 11 H 0.000000 12 C 2.101827 0.000000 13 C 2.829421 1.514093 0.000000 14 H 3.040620 1.076808 2.187394 0.000000 15 H 3.576422 2.122755 1.086723 2.491910 0.000000 16 H 3.574177 2.122782 1.086736 2.493519 1.743581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352701 0.681450 0.000715 2 1 0 -0.037031 1.247253 0.873219 3 1 0 -0.036473 1.249119 -0.870332 4 6 0 -1.865309 0.613419 -0.000034 5 6 0 -2.611555 -0.471140 -0.000278 6 1 0 -2.349125 1.575385 -0.000014 7 1 0 -3.683081 -0.407626 -0.000306 8 1 0 -2.200020 -1.461554 -0.000033 9 6 0 2.611481 0.471228 -0.000513 10 1 0 3.682998 0.407705 0.000180 11 1 0 2.199941 1.461654 -0.001820 12 6 0 1.865294 -0.613361 0.000422 13 6 0 0.352740 -0.681584 -0.000389 14 1 0 2.349227 -1.575297 0.001881 15 1 0 0.036521 -1.249294 0.870633 16 1 0 0.037343 -1.247415 -0.872946 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617041 1.6763586 1.4871632 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76700 -0.72462 -0.66167 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45705 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33539 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40719 0.40768 0.52209 0.52839 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89316 0.92651 Alpha virt. eigenvalues -- 0.95010 0.98936 0.99537 1.06351 1.08498 Alpha virt. eigenvalues -- 1.08907 1.09258 1.11361 1.12395 1.12934 Alpha virt. eigenvalues -- 1.19937 1.26698 1.27503 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35924 1.39652 1.39911 1.43165 1.46121 Alpha virt. eigenvalues -- 1.48548 1.51030 1.51820 1.63342 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02912 2.21541 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433053 0.384241 0.384252 0.277217 -0.070122 -0.042502 2 H 0.384241 0.508582 -0.029544 -0.048058 0.000956 -0.000710 3 H 0.384252 -0.029544 0.508676 -0.048106 0.000969 -0.000718 4 C 0.277217 -0.048058 -0.048106 5.232666 0.547284 0.404356 5 C -0.070122 0.000956 0.000969 0.547284 5.208944 -0.044727 6 H -0.042502 -0.000710 -0.000718 0.404356 -0.044727 0.462463 7 H 0.002532 -0.000051 -0.000051 -0.051211 0.397388 -0.002737 8 H -0.002793 0.000052 0.000052 -0.051210 0.399106 0.002247 9 C -0.005779 0.000904 0.000892 0.000026 -0.000006 0.000003 10 H 0.000057 -0.000017 -0.000017 0.000000 0.000000 0.000000 11 H 0.000772 0.000411 0.000418 0.000024 -0.000001 0.000004 12 C -0.068948 -0.000246 -0.000259 0.003224 0.000025 -0.000038 13 C 0.253784 -0.044007 -0.043986 -0.068919 -0.005772 0.002376 14 H 0.002377 -0.000004 -0.000004 -0.000038 0.000003 0.000000 15 H -0.043982 -0.002965 0.003388 -0.000260 0.000896 -0.000004 16 H -0.043989 0.003388 -0.002966 -0.000244 0.000899 -0.000004 7 8 9 10 11 12 1 C 0.002532 -0.002793 -0.005779 0.000057 0.000772 -0.068948 2 H -0.000051 0.000052 0.000904 -0.000017 0.000411 -0.000246 3 H -0.000051 0.000052 0.000892 -0.000017 0.000418 -0.000259 4 C -0.051211 -0.051210 0.000026 0.000000 0.000024 0.003224 5 C 0.397388 0.399106 -0.000006 0.000000 -0.000001 0.000025 6 H -0.002737 0.002247 0.000003 0.000000 0.000004 -0.000038 7 H 0.465044 -0.022283 0.000000 0.000000 0.000000 0.000000 8 H -0.022283 0.465839 -0.000001 0.000000 0.000000 0.000024 9 C 0.000000 -0.000001 5.208953 0.397394 0.399104 0.547284 10 H 0.000000 0.000000 0.397394 0.465044 -0.022282 -0.051218 11 H 0.000000 0.000000 0.399104 -0.022282 0.465837 -0.051206 12 C 0.000000 0.000024 0.547284 -0.051218 -0.051206 5.232727 13 C 0.000057 0.000772 -0.070114 0.002532 -0.002792 0.277181 14 H 0.000000 0.000004 -0.044733 -0.002738 0.002247 0.404362 15 H -0.000017 0.000416 0.000973 -0.000051 0.000052 -0.048100 16 H -0.000017 0.000413 0.000954 -0.000051 0.000053 -0.048088 13 14 15 16 1 C 0.253784 0.002377 -0.043982 -0.043989 2 H -0.044007 -0.000004 -0.002965 0.003388 3 H -0.043986 -0.000004 0.003388 -0.002966 4 C -0.068919 -0.000038 -0.000260 -0.000244 5 C -0.005772 0.000003 0.000896 0.000899 6 H 0.002376 0.000000 -0.000004 -0.000004 7 H 0.000057 0.000000 -0.000017 -0.000017 8 H 0.000772 0.000004 0.000416 0.000413 9 C -0.070114 -0.044733 0.000973 0.000954 10 H 0.002532 -0.002738 -0.000051 -0.000051 11 H -0.002792 0.002247 0.000052 0.000053 12 C 0.277181 0.404362 -0.048100 -0.048088 13 C 5.433092 -0.042508 0.384267 0.384236 14 H -0.042508 0.462479 -0.000723 -0.000706 15 H 0.384267 -0.000723 0.508652 -0.029536 16 H 0.384236 -0.000706 -0.029536 0.508573 Mulliken charges: 1 1 C -0.460170 2 H 0.227067 3 H 0.227002 4 C -0.196749 5 C -0.435843 6 H 0.219990 7 H 0.211347 8 H 0.207362 9 C -0.435852 10 H 0.211348 11 H 0.207360 12 C -0.196722 13 C -0.460198 14 H 0.219982 15 H 0.226994 16 H 0.227086 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006101 4 C 0.023240 5 C -0.017134 9 C -0.017145 12 C 0.023259 13 C -0.006119 Electronic spatial extent (au): = 817.1296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0008 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3124 YY= -35.9383 ZZ= -42.4108 XY= -0.3892 XZ= 0.0012 YZ= -0.0036 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5236 XY= -0.3892 XZ= 0.0012 YZ= -0.0036 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0002 ZZZ= 0.0025 XYY= 0.0000 XXY= -0.0003 XXZ= 0.0103 XZZ= 0.0004 YZZ= -0.0005 YYZ= 0.0013 XYZ= -0.0085 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4247 YYYY= -164.3754 ZZZZ= -56.6999 XXXY= 0.1445 XXXZ= 0.0341 YYYX= -3.2403 YYYZ= -0.0195 ZZZX= -0.0004 ZZZY= 0.0051 XXYY= -168.3147 XXZZ= -184.6231 YYZZ= -37.7085 XXYZ= -0.0230 YYXZ= 0.0000 ZZXY= -0.1450 N-N= 2.171844704775D+02 E-N=-9.725150504717D+02 KE= 2.312755329355D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|LKB10|31-Oct-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.571 8375844,0.231069051,-0.0378506974|H,-2.471150633,0.8275624926,0.090501 964|H,-1.8977377201,-0.7732011398,-0.2951479272|C,-0.8482685759,0.1699 561457,1.2908037622|C,0.3860963696,0.5530299554,1.5413012686|H,-1.4381 89323,-0.2360203104,2.0949387188|H,0.8052445282,0.4662917935,2.5256764 911|H,1.0315300146,0.9662665325,0.7910136348|C,-2.7020820237,0.4833872 013,-2.7745369582|H,-3.1214381067,0.5707394556,-3.7587604546|H,-3.3471 730173,0.0691712187,-2.0244754884|C,-1.4681077786,0.8675590373,-2.5238 434503|C,-0.7443813371,0.8064677712,-1.1953239441|H,-0.8787508251,1.27 48874096,-3.3277448545|H,-0.4184432008,1.8107316669,-0.9380575585|H,0. 1548522334,0.2099517488,-1.3239450563||Version=EM64W-G09RevD.01|State= 1-A|HF=-231.6890706|RMSD=3.386e-009|RMSF=1.350e-005|Dipole=-0.0000973, 0.0003175,0.0000373|Quadrupole=1.1117976,-1.8510042,0.7392066,1.466908 6,-0.5116786,-0.9959619|PG=C01 [X(C6H10)]||@ ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 20:27:04 2013.