Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-5127.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5145. 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: EM64M-G09RevD.01 24-Apr-2013 9-Nov-2015 ****************************************** %chk=anti4.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.85037 -0.67503 1.01952 H 2.761 -0.433 2.06275 H 3.78163 -1.10996 0.71014 C 1.87025 -0.45405 0.16934 H 1.99697 -0.71047 -0.86892 C 0.54397 0.17017 0.52723 H 0.2103 -0.19635 1.49303 H 0.64957 1.24724 0.6015 C -0.54397 -0.17021 -0.52722 H -0.64958 -1.24727 -0.60148 H -0.21029 0.1963 -1.49302 C -1.87025 0.45405 -0.16935 H -2.67058 0.27463 -0.86725 C -2.08899 1.19396 0.89693 H -1.31577 1.39465 1.61577 H -3.05006 1.62738 1.09848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3094 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8243 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.866 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6799 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8065 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5053 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9693 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9635 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3509 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7123 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3475 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4106 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4108 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3473 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3509 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7123 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9641 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9688 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5052 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8066 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.68 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8242 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8659 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9693 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1235 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1879 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.095 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -39.2716 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 79.1781 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -159.38 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 141.7804 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -99.7699 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 21.672 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2374 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9373 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9982 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8243 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.999 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.94 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.9991 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8262 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2347 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 178.9481 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -59.6092 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 121.4427 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 58.8404 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.1077 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1256 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0941 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9671 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1868 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850374 -0.675026 1.019520 2 1 0 2.760997 -0.432999 2.062747 3 1 0 3.781634 -1.109964 0.710137 4 6 0 1.870254 -0.454045 0.169341 5 1 0 1.996972 -0.710469 -0.868918 6 6 0 0.543965 0.170170 0.527231 7 1 0 0.210297 -0.196348 1.493032 8 1 0 0.649567 1.247235 0.601503 9 6 0 -0.543965 -0.170208 -0.527215 10 1 0 -0.649581 -1.247271 -0.601479 11 1 0 -0.210286 0.196296 -1.493017 12 6 0 -1.870245 0.454045 -0.169347 13 1 0 -2.670581 0.274626 -0.867248 14 6 0 -2.088987 1.193964 0.896925 15 1 0 -1.315766 1.394649 1.615773 16 1 0 -3.050061 1.627378 1.098475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073375 1.824702 0.000000 4 C 1.316158 2.092571 2.091904 0.000000 5 H 2.072618 3.042266 2.416200 1.076936 0.000000 6 C 2.505240 2.763485 3.486359 1.508898 2.199088 7 H 2.724583 2.624242 3.768563 2.138697 3.005884 8 H 2.951843 3.068640 3.921483 2.138035 2.794681 9 C 3.764142 4.207105 4.596192 2.528677 2.620116 10 H 3.899331 4.403769 4.623294 2.751897 2.713655 11 H 4.054588 4.676322 4.742955 2.741354 2.466518 12 C 4.997244 5.217038 5.929869 3.864022 4.098885 13 H 5.911233 6.211895 6.785006 4.714304 4.770374 14 C 5.282560 5.246760 6.309292 4.349816 4.841501 15 H 4.689968 4.489997 5.751239 3.957342 4.645368 16 H 6.334228 6.240462 7.369933 5.422649 5.899891 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.084775 1.752631 0.000000 9 C 1.552838 2.156616 2.169716 0.000000 10 H 2.169718 2.496158 3.059005 1.084774 0.000000 11 H 2.156613 3.040978 2.496164 1.085560 1.752628 12 C 2.528679 2.741381 2.751874 1.508900 2.138045 13 H 3.505537 3.753958 3.758534 2.199090 2.543864 14 C 2.849081 2.752275 2.754957 2.505241 3.205734 15 H 2.478482 2.207987 2.216531 2.763485 3.512798 16 H 3.920051 3.756540 3.752165 3.486360 4.112877 11 12 13 14 15 11 H 0.000000 12 C 2.138691 0.000000 13 H 2.539837 1.076938 0.000000 14 C 3.199481 1.316155 2.072617 0.000000 15 H 3.510372 2.092566 3.042263 1.074656 0.000000 16 H 4.102213 2.091901 2.416198 1.073375 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873972 -0.417274 -0.122233 2 1 0 2.812508 -1.457410 -0.385347 3 1 0 3.859735 0.005387 -0.080263 4 6 0 1.799334 0.299393 0.130378 5 1 0 1.901006 1.339509 0.390402 6 6 0 0.386533 -0.230080 0.109785 7 1 0 0.263595 -0.926543 -0.713785 8 1 0 0.178593 -0.766471 1.029450 9 6 0 -0.644951 0.917792 -0.062659 10 1 0 -0.437024 1.454176 -0.982330 11 1 0 -0.521999 1.614262 0.760902 12 6 0 -2.057756 0.388323 -0.083208 13 1 0 -2.830295 1.132043 -0.182498 14 6 0 -2.385981 -0.881242 0.029661 15 1 0 -1.643581 -1.651735 0.130006 16 1 0 -3.409442 -1.204691 0.023116 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2636096 1.5904805 1.4264454 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 215.9462225126 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= 7.44D-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=4722601. 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) = -231.686455421 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 -- -11.17375 -11.17148 -11.17022 -11.16572 -11.15669 Alpha occ. eigenvalues -- -11.15537 -1.10214 -1.05215 -0.97205 -0.87684 Alpha occ. eigenvalues -- -0.76280 -0.74275 -0.65269 -0.63563 -0.61700 Alpha occ. eigenvalues -- -0.59622 -0.55833 -0.51634 -0.50597 -0.47437 Alpha occ. eigenvalues -- -0.46261 -0.36599 -0.35779 Alpha virt. eigenvalues -- 0.18471 0.19442 0.28130 0.29575 0.30122 Alpha virt. eigenvalues -- 0.32158 0.32744 0.34394 0.36761 0.38076 Alpha virt. eigenvalues -- 0.39775 0.40002 0.43642 0.49788 0.53511 Alpha virt. eigenvalues -- 0.58964 0.62023 0.88184 0.90074 0.93570 Alpha virt. eigenvalues -- 0.96578 0.99271 0.99943 1.04560 1.07135 Alpha virt. eigenvalues -- 1.07505 1.09428 1.12198 1.12508 1.14214 Alpha virt. eigenvalues -- 1.19401 1.22685 1.28849 1.32959 1.33830 Alpha virt. eigenvalues -- 1.36236 1.39341 1.40398 1.42090 1.43272 Alpha virt. eigenvalues -- 1.46390 1.51250 1.59855 1.62490 1.67904 Alpha virt. eigenvalues -- 1.72851 1.76091 2.02027 2.04386 2.18805 Alpha virt. eigenvalues -- 2.67796 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.198340 0.400924 0.396372 0.551769 -0.041130 -0.082403 2 H 0.400924 0.470580 -0.021799 -0.055957 0.002314 -0.001333 3 H 0.396372 -0.021799 0.466174 -0.050494 -0.002181 0.002594 4 C 0.551769 -0.055957 -0.050494 5.259403 0.400649 0.266599 5 H -0.041130 0.002314 -0.002181 0.400649 0.459648 -0.041312 6 C -0.082403 -0.001333 0.002594 0.266599 -0.041312 5.462006 7 H -0.000165 0.001358 0.000022 -0.047220 0.002154 0.388464 8 H -0.001920 0.000352 -0.000052 -0.046864 0.001439 0.385345 9 C 0.002785 0.000004 -0.000068 -0.072861 -0.003541 0.254288 10 H 0.000054 0.000005 -0.000002 0.000076 0.000665 -0.041956 11 H 0.000069 0.000001 0.000001 -0.000763 0.002059 -0.045426 12 C -0.000063 0.000000 0.000000 0.003992 0.000080 -0.075726 13 H 0.000000 0.000000 0.000000 -0.000032 -0.000001 0.002434 14 C 0.000002 -0.000001 0.000000 0.000161 -0.000007 -0.011872 15 H 0.000000 0.000001 0.000000 0.000161 -0.000002 -0.000230 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000128 7 8 9 10 11 12 1 C -0.000165 -0.001920 0.002785 0.000054 0.000069 -0.000063 2 H 0.001358 0.000352 0.000004 0.000005 0.000001 0.000000 3 H 0.000022 -0.000052 -0.000068 -0.000002 0.000001 0.000000 4 C -0.047220 -0.046864 -0.072861 0.000076 -0.000763 0.003992 5 H 0.002154 0.001439 -0.003541 0.000665 0.002059 0.000080 6 C 0.388464 0.385345 0.254288 -0.041956 -0.045426 -0.075726 7 H 0.494810 -0.025432 -0.043873 -0.002246 0.003240 0.000257 8 H -0.025432 0.495846 -0.044613 0.003075 -0.002377 0.000413 9 C -0.043873 -0.044613 5.436265 0.383162 0.384264 0.274767 10 H -0.002246 0.003075 0.383162 0.502063 -0.027545 -0.045493 11 H 0.003240 -0.002377 0.384264 -0.027545 0.511595 -0.046385 12 C 0.000257 0.000413 0.274767 -0.045493 -0.046385 5.248337 13 H -0.000012 -0.000011 -0.039726 -0.000621 -0.000748 0.403549 14 C -0.000083 0.000116 -0.075890 0.001055 0.001004 0.544791 15 H 0.000006 0.000047 -0.003091 0.000072 0.000067 -0.053270 16 H -0.000005 -0.000011 0.002624 -0.000049 -0.000050 -0.049396 13 14 15 16 1 C 0.000000 0.000002 0.000000 0.000000 2 H 0.000000 -0.000001 0.000001 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 0.000161 0.000161 -0.000001 5 H -0.000001 -0.000007 -0.000002 0.000000 6 C 0.002434 -0.011872 -0.000230 0.000128 7 H -0.000012 -0.000083 0.000006 -0.000005 8 H -0.000011 0.000116 0.000047 -0.000011 9 C -0.039726 -0.075890 -0.003091 0.002624 10 H -0.000621 0.001055 0.000072 -0.000049 11 H -0.000748 0.001004 0.000067 -0.000050 12 C 0.403549 0.544791 -0.053270 -0.049396 13 H 0.456633 -0.042295 0.002130 -0.002431 14 C -0.042295 5.218189 0.401287 0.396683 15 H 0.002130 0.401287 0.464175 -0.021700 16 H -0.002431 0.396683 -0.021700 0.461540 Mulliken charges: 1 1 C -0.424633 2 H 0.203552 3 H 0.209434 4 C -0.208620 5 H 0.219166 6 C -0.461601 7 H 0.228725 8 H 0.234646 9 C -0.454497 10 H 0.227683 11 H 0.220995 12 C -0.205854 13 H 0.221130 14 C -0.433141 15 H 0.210346 16 H 0.212667 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011648 4 C 0.010547 6 C 0.001771 9 C -0.005819 12 C 0.015276 14 C -0.010128 Electronic spatial extent (au): = 847.9761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1452 Y= 0.2535 Z= 0.0335 Tot= 0.2941 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3510 YY= -36.4087 ZZ= -42.0793 XY= -0.2788 XZ= -0.0272 YZ= 0.4153 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5954 YY= 2.5376 ZZ= -3.1330 XY= -0.2788 XZ= -0.0272 YZ= 0.4153 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5245 YYY= -0.6734 ZZZ= 0.2359 XYY= -0.6111 XXY= 0.5701 XXZ= -1.4637 XZZ= -0.0062 YZZ= 1.0557 YYZ= 0.0519 XYZ= 2.5304 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -881.0764 YYYY= -165.3735 ZZZZ= -59.9132 XXXY= 4.2321 XXXZ= -1.6308 YYYX= -0.9184 YYYZ= 1.7836 ZZZX= 0.0385 ZZZY= -0.3122 XXYY= -174.3170 XXZZ= -191.3860 YYZZ= -37.5736 XXYZ= 3.0524 YYXZ= -0.9051 ZZXY= -1.6610 N-N= 2.159462225126D+02 E-N=-9.700763439936D+02 KE= 2.313008247065D+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 -0.000259049 -0.001393038 -0.000410269 2 1 0.000040171 -0.000184910 0.000342313 3 1 -0.000007572 0.000218544 -0.000078408 4 6 0.004158464 -0.000109005 -0.000568372 5 1 0.001588101 0.000254126 0.000240811 6 6 -0.002843405 -0.008204544 -0.003676176 7 1 0.002632814 0.000952253 -0.000296323 8 1 0.000231045 -0.000184785 -0.002055877 9 6 0.006071784 0.007266076 0.011252801 10 1 -0.000108933 -0.000771552 -0.000339199 11 1 -0.002139208 -0.000303883 -0.001780237 12 6 -0.003142810 0.000699017 -0.004457476 13 1 -0.000199447 0.000089067 0.000847622 14 6 -0.001481806 0.000815012 0.002021514 15 1 -0.004455022 0.001442342 -0.000664616 16 1 -0.000085128 -0.000584722 -0.000378108 ------------------------------------------------------------------- Cartesian Forces: Max 0.011252801 RMS 0.002920711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023229078 RMS 0.004351409 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27411 0.31461 0.31462 Eigenvalues --- 0.35331 0.35331 0.35423 0.35424 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62898 0.62899 RFO step: Lambda=-6.35136455D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13493472 RMS(Int)= 0.00459477 Iteration 2 RMS(Cart)= 0.00657344 RMS(Int)= 0.00035598 Iteration 3 RMS(Cart)= 0.00001741 RMS(Int)= 0.00035594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00029 0.00000 0.00077 0.00077 2.03158 R2 2.02838 -0.00007 0.00000 -0.00019 -0.00019 2.02819 R3 2.48718 -0.00003 0.00000 -0.00005 -0.00005 2.48712 R4 2.03511 -0.00011 0.00000 -0.00029 -0.00029 2.03483 R5 2.85140 0.00547 0.00000 0.01703 0.01703 2.86844 R6 2.05141 -0.00139 0.00000 -0.00388 -0.00388 2.04753 R7 2.04993 -0.00030 0.00000 -0.00084 -0.00084 2.04909 R8 2.93444 -0.00243 0.00000 -0.00866 -0.00866 2.92577 R9 2.04993 0.00080 0.00000 0.00222 0.00222 2.05214 R10 2.05141 0.00082 0.00000 0.00229 0.00229 2.05370 R11 2.85141 0.00862 0.00000 0.02687 0.02687 2.87828 R12 2.03512 -0.00042 0.00000 -0.00112 -0.00112 2.03399 R13 2.48717 0.00273 0.00000 0.00430 0.00430 2.49148 R14 2.03081 -0.00338 0.00000 -0.00907 -0.00907 2.02174 R15 2.02839 -0.00023 0.00000 -0.00062 -0.00062 2.02777 A1 2.02998 -0.00006 0.00000 -0.00036 -0.00036 2.02962 A2 2.12623 0.00025 0.00000 0.00151 0.00151 2.12775 A3 2.12696 -0.00019 0.00000 -0.00115 -0.00115 2.12581 A4 2.08881 -0.00152 0.00000 -0.00898 -0.00899 2.07982 A5 2.17828 0.00018 0.00000 0.00081 0.00081 2.17909 A6 2.01595 0.00135 0.00000 0.00828 0.00827 2.02422 A7 1.91933 -0.00194 0.00000 -0.00894 -0.00914 1.91019 A8 1.91922 -0.00100 0.00000 -0.01196 -0.01197 1.90725 A9 1.94344 0.00271 0.00000 0.01168 0.01164 1.95508 A10 1.87994 0.00063 0.00000 0.00377 0.00375 1.88369 A11 1.89102 0.00113 0.00000 0.01722 0.01722 1.90824 A12 1.90958 -0.00156 0.00000 -0.01164 -0.01158 1.89799 A13 1.90958 -0.00701 0.00000 -0.02753 -0.02741 1.88216 A14 1.89102 -0.00408 0.00000 -0.00194 -0.00215 1.88887 A15 1.94344 0.02323 0.00000 0.11269 0.11225 2.05569 A16 1.87993 0.00254 0.00000 -0.02240 -0.02359 1.85635 A17 1.91924 -0.00690 0.00000 -0.02854 -0.02900 1.89024 A18 1.91932 -0.00842 0.00000 -0.03638 -0.03816 1.88116 A19 2.01595 -0.00643 0.00000 -0.02725 -0.02732 1.98863 A20 2.17829 0.01421 0.00000 0.06284 0.06278 2.24106 A21 2.08881 -0.00777 0.00000 -0.03525 -0.03532 2.05349 A22 2.12623 0.00485 0.00000 0.02917 0.02917 2.15540 A23 2.12696 -0.00302 0.00000 -0.01816 -0.01816 2.10880 A24 2.02998 -0.00183 0.00000 -0.01100 -0.01100 2.01898 D1 -3.14106 0.00028 0.00000 0.00866 0.00865 -3.13241 D2 0.01961 0.00009 0.00000 0.00107 0.00109 0.02070 D3 -0.00328 0.00028 0.00000 0.00854 0.00852 0.00524 D4 -3.12580 0.00008 0.00000 0.00095 0.00097 -3.12483 D5 -0.68542 0.00179 0.00000 0.07248 0.07243 -0.61299 D6 1.38192 0.00077 0.00000 0.06434 0.06440 1.44631 D7 -2.78171 -0.00008 0.00000 0.04927 0.04931 -2.73239 D8 2.47453 0.00164 0.00000 0.06534 0.06526 2.53979 D9 -1.74131 0.00061 0.00000 0.05720 0.05722 -1.68409 D10 0.37825 -0.00024 0.00000 0.04213 0.04214 0.42039 D11 1.01643 -0.00148 0.00000 -0.01374 -0.01368 1.00275 D12 -1.02865 0.00168 0.00000 0.02939 0.02990 -0.99874 D13 -3.14156 0.00034 0.00000 0.00566 0.00527 -3.13629 D14 -1.09649 -0.00149 0.00000 -0.02121 -0.02128 -1.11777 D15 -3.14158 0.00167 0.00000 0.02192 0.02231 -3.11927 D16 1.02870 0.00033 0.00000 -0.00181 -0.00233 1.02637 D17 -3.14158 -0.00202 0.00000 -0.02902 -0.02901 3.11260 D18 1.09652 0.00113 0.00000 0.01411 0.01458 1.11110 D19 -1.01639 -0.00020 0.00000 -0.00962 -0.01006 -1.02645 D20 3.12323 0.00110 0.00000 0.02253 0.02226 -3.13769 D21 0.00000 0.00061 0.00000 0.00156 0.00123 0.00123 D22 -1.04038 0.00300 0.00000 0.04326 0.04273 -0.99765 D23 2.11957 0.00250 0.00000 0.02229 0.02170 2.14128 D24 1.02696 -0.00322 0.00000 -0.02381 -0.02293 1.00403 D25 -2.09628 -0.00372 0.00000 -0.04478 -0.04396 -2.14023 D26 -0.01965 0.00057 0.00000 0.01869 0.01865 -0.00100 D27 3.12578 0.00053 0.00000 0.01776 0.01771 -3.13969 D28 3.14102 0.00003 0.00000 -0.00322 -0.00318 3.13784 D29 0.00326 -0.00001 0.00000 -0.00416 -0.00411 -0.00085 Item Value Threshold Converged? Maximum Force 0.023229 0.000450 NO RMS Force 0.004351 0.000300 NO Maximum Displacement 0.524315 0.001800 NO RMS Displacement 0.135363 0.001200 NO Predicted change in Energy=-3.347693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917188 -0.757192 0.967668 2 1 0 2.856656 -0.563137 2.023340 3 1 0 3.828016 -1.204479 0.618039 4 6 0 1.928313 -0.466867 0.149112 5 1 0 2.032976 -0.688058 -0.899499 6 6 0 0.621272 0.183838 0.564178 7 1 0 0.340517 -0.167453 1.549958 8 1 0 0.757788 1.258143 0.619036 9 6 0 -0.522093 -0.122143 -0.433909 10 1 0 -0.626278 -1.201067 -0.499876 11 1 0 -0.212794 0.216354 -1.419214 12 6 0 -1.893856 0.474184 -0.146583 13 1 0 -2.642503 0.219394 -0.876736 14 6 0 -2.258988 1.239789 0.862769 15 1 0 -1.593222 1.546860 1.641909 16 1 0 -3.268405 1.593867 0.947268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075066 0.000000 3 H 1.073272 1.824755 0.000000 4 C 1.316129 2.093757 2.091132 0.000000 5 H 2.067105 3.039251 2.406611 1.076785 0.000000 6 C 2.513876 2.772015 3.494786 1.517911 2.212569 7 H 2.706675 2.590679 3.755868 2.138484 3.022464 8 H 2.974244 3.113580 3.935836 2.136965 2.778445 9 C 3.767806 4.201012 4.604508 2.542290 2.658085 10 H 3.860940 4.347920 4.592437 2.736087 2.737610 11 H 4.054847 4.677640 4.743133 2.740580 2.476197 12 C 5.089596 5.324657 6.011853 3.947403 4.163857 13 H 5.938494 6.266064 6.791861 4.734520 4.762782 14 C 5.549030 5.546826 6.563989 4.577715 5.024255 15 H 5.109507 4.939534 6.165063 4.322586 4.960134 16 H 6.617360 6.582323 7.635333 5.647084 6.059899 6 7 8 9 10 6 C 0.000000 7 H 1.083509 0.000000 8 H 1.084332 1.753013 0.000000 9 C 1.548253 2.163764 2.156844 0.000000 10 H 2.146289 2.490957 3.035674 1.085948 0.000000 11 H 2.151876 3.044576 2.486326 1.086772 1.739320 12 C 2.629706 2.877911 2.869143 1.523120 2.130267 13 H 3.567875 3.864829 3.857241 2.192916 2.494975 14 C 3.082221 3.034795 3.026661 2.559890 3.237332 15 H 2.814839 2.585860 2.580092 2.870873 3.615706 16 H 4.155061 4.060763 4.053477 3.520592 4.109345 11 12 13 14 15 11 H 0.000000 12 C 2.124155 0.000000 13 H 2.489534 1.076343 0.000000 14 C 3.231373 1.318432 2.052844 0.000000 15 H 3.611967 2.107064 3.034260 1.069858 0.000000 16 H 4.102991 2.083167 2.368105 1.073049 1.814104 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.947181 -0.393990 -0.142921 2 1 0 2.907634 -1.426745 -0.438924 3 1 0 3.922821 0.051227 -0.100210 4 6 0 1.859983 0.288752 0.147008 5 1 0 1.950210 1.323669 0.430331 6 6 0 0.450941 -0.275474 0.129670 7 1 0 0.362687 -1.000915 -0.670290 8 1 0 0.258409 -0.786528 1.066437 9 6 0 -0.615028 0.830935 -0.061791 10 1 0 -0.391189 1.351874 -0.987966 11 1 0 -0.495739 1.559473 0.735753 12 6 0 -2.078347 0.409394 -0.091716 13 1 0 -2.765367 1.226096 -0.231422 14 6 0 -2.584189 -0.802320 0.027177 15 1 0 -1.988215 -1.679946 0.165681 16 1 0 -3.644494 -0.961999 -0.013948 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2385584 1.4747111 1.3474213 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2285159335 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.13D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000628 0.000502 0.008019 Ang= 0.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722521. 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) = -231.687621644 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0020 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 -0.001232054 -0.000640608 0.000966427 2 1 0.000088684 -0.000112734 -0.000033529 3 1 -0.000049828 0.000225418 -0.000173568 4 6 -0.000844487 -0.000605317 -0.001543258 5 1 0.000208599 0.001244968 -0.000366848 6 6 -0.006670461 0.001828194 0.000481556 7 1 0.000067267 0.001171736 0.001135086 8 1 0.000180857 0.001445943 0.000317761 9 6 0.000594664 -0.000673238 0.000510765 10 1 -0.001552989 -0.001024978 -0.000898188 11 1 -0.000260984 0.000033642 -0.001090220 12 6 0.003494714 0.000404000 0.003357860 13 1 0.001111279 -0.001136015 -0.001491199 14 6 0.002279383 -0.002332842 -0.002239885 15 1 0.002956501 0.000018405 0.001207374 16 1 -0.000371146 0.000153424 -0.000140134 ------------------------------------------------------------------- Cartesian Forces: Max 0.006670461 RMS 0.001595216 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 0.012921573 RMS 0.002723706 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= -1.17D-03 DEPred=-3.35D-03 R= 3.48D-01 Trust test= 3.48D-01 RLast= 2.37D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00623 0.00648 0.01704 0.01710 Eigenvalues --- 0.03195 0.03198 0.03198 0.03199 0.03541 Eigenvalues --- 0.04145 0.05406 0.05442 0.09189 0.09954 Eigenvalues --- 0.12748 0.13361 0.15888 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16159 0.21905 0.21995 Eigenvalues --- 0.22012 0.26127 0.28783 0.31367 0.35139 Eigenvalues --- 0.35314 0.35361 0.35420 0.36201 0.36367 Eigenvalues --- 0.36386 0.36647 0.36804 0.36807 0.40812 Eigenvalues --- 0.62898 0.63412 RFO step: Lambda=-1.59387298D-04 EMin= 2.30000651D-03 Quartic linear search produced a step of -0.39913. Iteration 1 RMS(Cart)= 0.05163175 RMS(Int)= 0.00061658 Iteration 2 RMS(Cart)= 0.00101524 RMS(Int)= 0.00013685 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00013685 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03158 -0.00006 -0.00031 0.00021 -0.00010 2.03148 R2 2.02819 -0.00008 0.00008 -0.00021 -0.00013 2.02806 R3 2.48712 -0.00031 0.00002 -0.00032 -0.00029 2.48683 R4 2.03483 0.00012 0.00011 0.00009 0.00020 2.03503 R5 2.86844 -0.00131 -0.00680 0.00412 -0.00268 2.86575 R6 2.04753 0.00064 0.00155 -0.00044 0.00111 2.04864 R7 2.04909 0.00147 0.00033 0.00217 0.00250 2.05159 R8 2.92577 -0.00469 0.00346 -0.01358 -0.01012 2.91565 R9 2.05214 0.00122 -0.00089 0.00294 0.00206 2.05420 R10 2.05370 0.00092 -0.00091 0.00247 0.00156 2.05526 R11 2.87828 -0.00953 -0.01073 -0.00775 -0.01848 2.85980 R12 2.03399 0.00051 0.00045 0.00040 0.00084 2.03484 R13 2.49148 -0.00350 -0.00172 -0.00159 -0.00331 2.48817 R14 2.02174 0.00272 0.00362 0.00090 0.00452 2.02625 R15 2.02777 0.00039 0.00025 0.00039 0.00064 2.02841 A1 2.02962 0.00004 0.00015 0.00003 0.00017 2.02979 A2 2.12775 0.00028 -0.00060 0.00160 0.00100 2.12874 A3 2.12581 -0.00032 0.00046 -0.00162 -0.00116 2.12465 A4 2.07982 0.00087 0.00359 -0.00048 0.00310 2.08292 A5 2.17909 -0.00105 -0.00032 -0.00257 -0.00290 2.17619 A6 2.02422 0.00017 -0.00330 0.00301 -0.00030 2.02392 A7 1.91019 0.00115 0.00365 -0.00097 0.00274 1.91293 A8 1.90725 0.00062 0.00478 -0.00093 0.00386 1.91112 A9 1.95508 -0.00285 -0.00465 -0.00294 -0.00757 1.94751 A10 1.88369 -0.00091 -0.00150 -0.00281 -0.00430 1.87939 A11 1.90824 0.00067 -0.00687 0.00544 -0.00143 1.90681 A12 1.89799 0.00138 0.00462 0.00220 0.00681 1.90480 A13 1.88216 0.00507 0.01094 0.00536 0.01609 1.89825 A14 1.88887 0.00394 0.00086 0.00770 0.00845 1.89731 A15 2.05569 -0.01292 -0.04480 0.00192 -0.04278 2.01291 A16 1.85635 -0.00187 0.00941 0.00202 0.01171 1.86806 A17 1.89024 0.00281 0.01157 -0.00863 0.00318 1.89342 A18 1.88116 0.00376 0.01523 -0.00826 0.00760 1.88876 A19 1.98863 0.00163 0.01090 -0.00801 0.00288 1.99151 A20 2.24106 -0.00757 -0.02506 0.00274 -0.02233 2.21874 A21 2.05349 0.00594 0.01410 0.00528 0.01937 2.07286 A22 2.15540 -0.00215 -0.01164 0.00223 -0.00941 2.14599 A23 2.10880 0.00094 0.00725 -0.00288 0.00437 2.11316 A24 2.01898 0.00121 0.00439 0.00066 0.00505 2.02403 D1 -3.13241 0.00000 -0.00345 -0.00123 -0.00468 -3.13709 D2 0.02070 0.00011 -0.00044 0.00394 0.00350 0.02420 D3 0.00524 0.00013 -0.00340 0.00114 -0.00226 0.00298 D4 -3.12483 0.00023 -0.00039 0.00631 0.00592 -3.11891 D5 -0.61299 0.00067 -0.02891 -0.00573 -0.03462 -0.64761 D6 1.44631 0.00060 -0.02570 -0.01024 -0.03596 1.41036 D7 -2.73239 0.00091 -0.01968 -0.01000 -0.02970 -2.76209 D8 2.53979 0.00076 -0.02605 -0.00069 -0.02671 2.51308 D9 -1.68409 0.00069 -0.02284 -0.00520 -0.02805 -1.71214 D10 0.42039 0.00100 -0.01682 -0.00496 -0.02179 0.39860 D11 1.00275 0.00130 0.00546 0.00774 0.01328 1.01603 D12 -0.99874 -0.00109 -0.01194 -0.00125 -0.01342 -1.01217 D13 -3.13629 -0.00005 -0.00210 0.00203 0.00003 -3.13626 D14 -1.11777 0.00126 0.00849 0.00716 0.01577 -1.10200 D15 -3.11927 -0.00113 -0.00890 -0.00183 -0.01094 -3.13021 D16 1.02637 -0.00009 0.00093 0.00144 0.00252 1.02889 D17 3.11260 0.00118 0.01158 0.00618 0.01785 3.13045 D18 1.11110 -0.00121 -0.00582 -0.00280 -0.00885 1.10225 D19 -1.02645 -0.00017 0.00401 0.00047 0.00460 -1.02184 D20 -3.13769 -0.00026 -0.00888 -0.00775 -0.01655 3.12895 D21 0.00123 -0.00016 -0.00049 0.00039 -0.00005 0.00118 D22 -0.99765 -0.00053 -0.01706 -0.00636 -0.02311 -1.02076 D23 2.14128 -0.00043 -0.00866 0.00178 -0.00662 2.13466 D24 1.00403 0.00063 0.00915 -0.01258 -0.00377 1.00026 D25 -2.14023 0.00073 0.01754 -0.00444 0.01273 -2.12750 D26 -0.00100 0.00003 -0.00744 -0.00216 -0.00963 -0.01063 D27 -3.13969 -0.00014 -0.00707 -0.00549 -0.01258 3.13091 D28 3.13784 0.00013 0.00127 0.00622 0.00752 -3.13783 D29 -0.00085 -0.00005 0.00164 0.00290 0.00457 0.00372 Item Value Threshold Converged? Maximum Force 0.012922 0.000450 NO RMS Force 0.002724 0.000300 NO Maximum Displacement 0.198993 0.001800 NO RMS Displacement 0.052121 0.001200 NO Predicted change in Energy=-4.825593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.891734 -0.722735 0.984891 2 1 0 2.823383 -0.506929 2.035799 3 1 0 3.811951 -1.160505 0.648253 4 6 0 1.902742 -0.466863 0.155307 5 1 0 2.015216 -0.704162 -0.889076 6 6 0 0.587304 0.174758 0.552409 7 1 0 0.289273 -0.182622 1.531550 8 1 0 0.714483 1.250891 0.618826 9 6 0 -0.528290 -0.140851 -0.465613 10 1 0 -0.642689 -1.219575 -0.535710 11 1 0 -0.215450 0.210700 -1.446126 12 6 0 -1.879371 0.465725 -0.154408 13 1 0 -2.639807 0.243238 -0.883595 14 6 0 -2.192377 1.222041 0.876932 15 1 0 -1.487919 1.488206 1.640221 16 1 0 -3.185594 1.610716 0.997799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075013 0.000000 3 H 1.073204 1.824750 0.000000 4 C 1.315973 2.094143 2.090267 0.000000 5 H 2.068908 3.040877 2.408296 1.076892 0.000000 6 C 2.510564 2.768608 3.491484 1.516492 2.211180 7 H 2.713552 2.604065 3.761081 2.139655 3.018330 8 H 2.961355 3.089531 3.925558 2.139507 2.790682 9 C 3.760201 4.198188 4.595442 2.530166 2.639330 10 H 3.879591 4.374263 4.609673 2.742864 2.730381 11 H 4.054101 4.676889 4.742002 2.740513 2.474499 12 C 5.047166 5.278159 5.973277 3.907688 4.132334 13 H 5.917963 6.239556 6.778070 4.713631 4.750457 14 C 5.444446 5.430484 6.463805 4.488111 4.953068 15 H 4.949655 4.767009 6.007354 4.186150 4.845181 16 H 6.509921 6.455205 7.534420 5.560332 5.997281 6 7 8 9 10 6 C 0.000000 7 H 1.084094 0.000000 8 H 1.085655 1.751807 0.000000 9 C 1.542896 2.158428 2.158110 0.000000 10 H 2.154310 2.493470 3.045993 1.087036 0.000000 11 H 2.154031 3.045653 2.492147 1.087595 1.748449 12 C 2.582390 2.822380 2.818237 1.513342 2.124855 13 H 3.532852 3.820182 3.811023 2.186490 2.499865 14 C 2.988100 2.925780 2.918439 2.535564 3.218474 15 H 2.686081 2.441698 2.439291 2.830062 3.575076 16 H 4.061417 3.946600 3.934933 3.502974 4.102263 11 12 13 14 15 11 H 0.000000 12 C 2.121840 0.000000 13 H 2.488977 1.076790 0.000000 14 C 3.213665 1.316681 2.063420 0.000000 15 H 3.574456 2.102236 3.040796 1.072247 0.000000 16 H 4.093235 2.084419 2.389042 1.073386 1.819290 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.917013 -0.404557 -0.130467 2 1 0 2.869912 -1.441384 -0.410512 3 1 0 3.896722 0.030873 -0.082131 4 6 0 1.834800 0.294725 0.137127 5 1 0 1.930808 1.332171 0.409494 6 6 0 0.422954 -0.258480 0.117055 7 1 0 0.323815 -0.973130 -0.692084 8 1 0 0.226240 -0.783561 1.046700 9 6 0 -0.622986 0.861494 -0.062375 10 1 0 -0.413634 1.390241 -0.988790 11 1 0 -0.508127 1.578982 0.746872 12 6 0 -2.064957 0.402890 -0.086971 13 1 0 -2.778480 1.201284 -0.200676 14 6 0 -2.508342 -0.831517 0.028345 15 1 0 -1.858460 -1.675952 0.147919 16 1 0 -3.559688 -1.046857 0.006929 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8779788 1.5211083 1.3799525 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 214.4402171183 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000257 -0.000151 -0.002673 Ang= -0.31 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=4722521. 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) = -231.688277802 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000418730 -0.001052595 0.000313178 2 1 -0.000008675 -0.000097760 -0.000027298 3 1 0.000059902 -0.000038126 0.000008455 4 6 0.000841559 0.000691380 -0.000094546 5 1 0.000348536 0.000902145 -0.000049647 6 6 -0.002412646 -0.001293977 -0.000629624 7 1 0.000549877 0.000787168 0.000600534 8 1 0.000016407 0.000207443 -0.000789871 9 6 0.000489556 0.000792750 0.002534294 10 1 0.000208041 -0.000109781 -0.000936657 11 1 -0.000246654 -0.000855432 -0.000420794 12 6 0.000292363 0.000983043 -0.000758368 13 1 -0.000217874 -0.000305000 0.000231010 14 6 0.000140679 -0.000508859 -0.000217956 15 1 0.000406633 -0.000009120 0.000084641 16 1 -0.000048975 -0.000093281 0.000152649 ------------------------------------------------------------------- Cartesian Forces: Max 0.002534294 RMS 0.000720510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436668 RMS 0.000465990 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= -6.56D-04 DEPred=-4.83D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 5.0454D-01 3.2828D-01 Trust test= 1.36D+00 RLast= 1.09D-01 DXMaxT set to 3.28D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00610 0.00648 0.01709 0.01740 Eigenvalues --- 0.03195 0.03198 0.03198 0.03205 0.03791 Eigenvalues --- 0.04175 0.05392 0.05469 0.09101 0.09612 Eigenvalues --- 0.12705 0.13121 0.15951 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.21765 0.21983 Eigenvalues --- 0.22003 0.25363 0.27131 0.31223 0.34899 Eigenvalues --- 0.35325 0.35359 0.35419 0.35976 0.36365 Eigenvalues --- 0.36390 0.36647 0.36801 0.36806 0.38054 Eigenvalues --- 0.62895 0.63233 RFO step: Lambda=-5.56126176D-04 EMin= 2.30089153D-03 Quartic linear search produced a step of -0.02418. Iteration 1 RMS(Cart)= 0.05152314 RMS(Int)= 0.00129854 Iteration 2 RMS(Cart)= 0.00187593 RMS(Int)= 0.00001308 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03148 -0.00005 0.00000 -0.00009 -0.00009 2.03139 R2 2.02806 0.00006 0.00000 0.00016 0.00016 2.02822 R3 2.48683 0.00014 0.00001 0.00021 0.00022 2.48705 R4 2.03503 -0.00011 0.00000 -0.00031 -0.00032 2.03471 R5 2.86575 0.00050 0.00006 0.00229 0.00235 2.86810 R6 2.04864 0.00013 -0.00003 0.00020 0.00018 2.04882 R7 2.05159 0.00016 -0.00006 0.00044 0.00038 2.05197 R8 2.91565 -0.00116 0.00024 -0.00469 -0.00444 2.91121 R9 2.05420 0.00015 -0.00005 0.00054 0.00049 2.05469 R10 2.05526 0.00003 -0.00004 0.00022 0.00018 2.05544 R11 2.85980 -0.00059 0.00045 -0.00091 -0.00046 2.85934 R12 2.03484 0.00006 -0.00002 0.00012 0.00010 2.03494 R13 2.48817 -0.00045 0.00008 -0.00056 -0.00048 2.48768 R14 2.02625 0.00033 -0.00011 0.00053 0.00042 2.02667 R15 2.02841 0.00003 -0.00002 0.00006 0.00004 2.02845 A1 2.02979 -0.00003 0.00000 -0.00022 -0.00023 2.02956 A2 2.12874 0.00001 -0.00002 0.00016 0.00014 2.12888 A3 2.12465 0.00002 0.00003 0.00006 0.00009 2.12474 A4 2.08292 -0.00001 -0.00007 -0.00031 -0.00040 2.08252 A5 2.17619 0.00006 0.00007 0.00029 0.00035 2.17654 A6 2.02392 -0.00005 0.00001 0.00017 0.00016 2.02409 A7 1.91293 -0.00029 -0.00007 -0.00038 -0.00047 1.91246 A8 1.91112 -0.00041 -0.00009 -0.00438 -0.00447 1.90665 A9 1.94751 0.00081 0.00018 0.00450 0.00467 1.95218 A10 1.87939 0.00003 0.00010 -0.00153 -0.00143 1.87796 A11 1.90681 0.00004 0.00003 0.00359 0.00362 1.91043 A12 1.90480 -0.00020 -0.00016 -0.00200 -0.00215 1.90265 A13 1.89825 0.00055 -0.00039 0.00197 0.00159 1.89984 A14 1.89731 0.00080 -0.00020 0.00554 0.00534 1.90265 A15 2.01291 -0.00144 0.00103 -0.00048 0.00055 2.01346 A16 1.86806 -0.00077 -0.00028 -0.00953 -0.00980 1.85825 A17 1.89342 0.00052 -0.00008 0.00123 0.00115 1.89457 A18 1.88876 0.00036 -0.00018 0.00039 0.00020 1.88897 A19 1.99151 0.00079 -0.00007 0.00250 0.00237 1.99389 A20 2.21874 -0.00137 0.00054 -0.00346 -0.00298 2.21576 A21 2.07286 0.00058 -0.00047 0.00119 0.00067 2.07352 A22 2.14599 -0.00039 0.00023 -0.00117 -0.00095 2.14504 A23 2.11316 0.00027 -0.00011 0.00086 0.00075 2.11392 A24 2.02403 0.00012 -0.00012 0.00031 0.00019 2.02422 D1 -3.13709 0.00016 0.00011 0.00747 0.00758 -3.12951 D2 0.02420 -0.00001 -0.00008 -0.00241 -0.00249 0.02171 D3 0.00298 0.00008 0.00005 0.00490 0.00495 0.00794 D4 -3.11891 -0.00010 -0.00014 -0.00498 -0.00512 -3.12403 D5 -0.64761 0.00109 0.00084 0.11694 0.11777 -0.52984 D6 1.41036 0.00071 0.00087 0.11226 0.11314 1.52349 D7 -2.76209 0.00071 0.00072 0.10973 0.11044 -2.65165 D8 2.51308 0.00092 0.00065 0.10737 0.10801 2.62109 D9 -1.71214 0.00054 0.00068 0.10269 0.10338 -1.60876 D10 0.39860 0.00054 0.00053 0.10015 0.10068 0.49928 D11 1.01603 0.00000 -0.00032 -0.00471 -0.00503 1.01100 D12 -1.01217 0.00018 0.00032 0.00251 0.00285 -1.00932 D13 -3.13626 0.00009 0.00000 -0.00191 -0.00191 -3.13817 D14 -1.10200 -0.00019 -0.00038 -0.00958 -0.00998 -1.11198 D15 -3.13021 -0.00001 0.00026 -0.00236 -0.00210 -3.13231 D16 1.02889 -0.00009 -0.00006 -0.00679 -0.00686 1.02203 D17 3.13045 -0.00013 -0.00043 -0.00865 -0.00908 3.12137 D18 1.10225 0.00006 0.00021 -0.00142 -0.00121 1.10104 D19 -1.02184 -0.00003 -0.00011 -0.00585 -0.00596 -1.02780 D20 3.12895 0.00027 0.00040 0.01481 0.01521 -3.13903 D21 0.00118 -0.00008 0.00000 -0.00524 -0.00524 -0.00406 D22 -1.02076 0.00039 0.00056 0.01800 0.01856 -1.00220 D23 2.13466 0.00004 0.00016 -0.00205 -0.00189 2.13277 D24 1.00026 -0.00006 0.00009 0.00763 0.00772 1.00798 D25 -2.12750 -0.00041 -0.00031 -0.01242 -0.01273 -2.14023 D26 -0.01063 0.00023 0.00023 0.01219 0.01242 0.00178 D27 3.13091 0.00033 0.00030 0.01508 0.01538 -3.13689 D28 -3.13783 -0.00014 -0.00018 -0.00870 -0.00888 3.13648 D29 0.00372 -0.00004 -0.00011 -0.00580 -0.00591 -0.00219 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.203135 0.001800 NO RMS Displacement 0.051481 0.001200 NO Predicted change in Energy=-3.047046D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870056 -0.758224 0.991802 2 1 0 2.764625 -0.614423 2.051878 3 1 0 3.794852 -1.190556 0.660452 4 6 0 1.917882 -0.427674 0.145524 5 1 0 2.064482 -0.600856 -0.907021 6 6 0 0.595697 0.206464 0.536954 7 1 0 0.313742 -0.124956 1.529993 8 1 0 0.712716 1.285433 0.571829 9 6 0 -0.525852 -0.144809 -0.459046 10 1 0 -0.626838 -1.226328 -0.507334 11 1 0 -0.231596 0.182155 -1.453822 12 6 0 -1.880760 0.451699 -0.146216 13 1 0 -2.651539 0.192698 -0.852200 14 6 0 -2.189386 1.222293 0.875502 15 1 0 -1.475413 1.516917 1.619563 16 1 0 -3.188082 1.592201 1.009602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074968 0.000000 3 H 1.073289 1.824654 0.000000 4 C 1.316088 2.094287 2.090492 0.000000 5 H 2.068633 3.040636 2.408090 1.076723 0.000000 6 C 2.512015 2.770036 3.493065 1.517736 2.212274 7 H 2.688014 2.553188 3.742957 2.140481 3.038191 8 H 3.001172 3.163911 3.954484 2.137499 2.751792 9 C 3.743452 4.165635 4.584249 2.533249 2.668050 10 H 3.833380 4.292554 4.573439 2.745846 2.791803 11 H 4.060251 4.679937 4.750449 2.747736 2.486779 12 C 5.032817 5.248603 5.963244 3.909998 4.153508 13 H 5.898526 6.198383 6.764426 4.718042 4.782634 14 C 5.434513 5.412912 6.455942 4.486080 4.959501 15 H 4.945043 4.765232 6.002166 4.179555 4.837297 16 H 6.498142 6.433526 7.525092 5.558543 6.006028 6 7 8 9 10 6 C 0.000000 7 H 1.084188 0.000000 8 H 1.085857 1.751130 0.000000 9 C 1.540545 2.159071 2.154610 0.000000 10 H 2.153607 2.499682 3.044329 1.087296 0.000000 11 H 2.155967 3.048748 2.492431 1.087691 1.742377 12 C 2.580639 2.821001 2.817235 1.513096 2.125676 13 H 3.531923 3.816889 3.813153 2.187927 2.496394 14 C 2.983825 2.917035 2.918629 2.533245 3.217070 15 H 2.679333 2.429989 2.437055 2.825529 3.573397 16 H 4.057172 3.934744 3.937254 3.501657 4.099411 11 12 13 14 15 11 H 0.000000 12 C 2.121846 0.000000 13 H 2.493629 1.076845 0.000000 14 C 3.215678 1.316425 2.063639 0.000000 15 H 3.574125 2.101659 3.040796 1.072468 0.000000 16 H 4.098475 2.084647 2.390145 1.073409 1.819603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.906926 -0.400069 -0.169924 2 1 0 2.845162 -1.414276 -0.520817 3 1 0 3.890509 0.026591 -0.120176 4 6 0 1.837162 0.284192 0.175730 5 1 0 1.947478 1.301465 0.510871 6 6 0 0.419762 -0.257994 0.152642 7 1 0 0.327969 -1.001530 -0.631062 8 1 0 0.209150 -0.749424 1.097747 9 6 0 -0.617466 0.858122 -0.074792 10 1 0 -0.391881 1.361819 -1.011602 11 1 0 -0.512774 1.604372 0.709569 12 6 0 -2.060711 0.404862 -0.107313 13 1 0 -2.769906 1.198752 -0.269721 14 6 0 -2.507112 -0.825634 0.032613 15 1 0 -1.859695 -1.665590 0.192342 16 1 0 -3.557371 -1.043055 -0.010889 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8065949 1.5232044 1.3863560 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 214.5085580398 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= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002161 0.000126 0.000763 Ang= 0.26 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=4722494. 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) = -231.688823043 A.U. after 11 cycles NFock= 11 Conv=0.25D-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 -0.000630823 -0.001042408 0.000311445 2 1 0.000000825 0.000001083 -0.000096034 3 1 0.000060006 0.000117046 -0.000020473 4 6 -0.000870291 -0.000096010 0.000359560 5 1 0.000316151 0.001445004 -0.000278546 6 6 0.000042500 -0.000406911 -0.000045813 7 1 0.000527379 0.000602092 0.000285072 8 1 -0.000040159 0.000385112 -0.000729396 9 6 0.000115427 -0.000548688 0.000165555 10 1 -0.000166049 -0.000078302 -0.000123806 11 1 0.000259587 -0.000065569 -0.000120775 12 6 -0.000018874 -0.000603607 0.000398052 13 1 0.000127601 0.000167029 -0.000120562 14 6 0.000022816 -0.000066783 0.000068866 15 1 0.000209978 0.000051561 -0.000031779 16 1 0.000043925 0.000139350 -0.000021364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001445004 RMS 0.000394798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001227917 RMS 0.000374820 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= -5.45D-04 DEPred=-3.05D-04 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 5.5210D-01 8.1247D-01 Trust test= 1.79D+00 RLast= 2.71D-01 DXMaxT set to 5.52D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00014 0.00235 0.00647 0.01708 0.02373 Eigenvalues --- 0.03196 0.03198 0.03199 0.03392 0.03770 Eigenvalues --- 0.04313 0.05371 0.06443 0.09190 0.10151 Eigenvalues --- 0.12748 0.13562 0.15998 0.16000 0.16000 Eigenvalues --- 0.16031 0.16210 0.16345 0.21980 0.21998 Eigenvalues --- 0.24682 0.25291 0.28069 0.34755 0.35203 Eigenvalues --- 0.35360 0.35402 0.35890 0.36279 0.36389 Eigenvalues --- 0.36645 0.36792 0.36804 0.37797 0.47025 Eigenvalues --- 0.62998 0.65032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.27187477D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00000 0.00000 Maximum step size ( 0.552) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.12850332 RMS(Int)= 0.55613836 Iteration 2 RMS(Cart)= 0.09303366 RMS(Int)= 0.49645904 Iteration 3 RMS(Cart)= 0.09372362 RMS(Int)= 0.43701996 Iteration 4 RMS(Cart)= 0.09486787 RMS(Int)= 0.37761249 Iteration 5 RMS(Cart)= 0.09554299 RMS(Int)= 0.31821086 Iteration 6 RMS(Cart)= 0.09601300 RMS(Int)= 0.25881369 Iteration 7 RMS(Cart)= 0.09635957 RMS(Int)= 0.19942282 Iteration 8 RMS(Cart)= 0.09660525 RMS(Int)= 0.14004486 Iteration 9 RMS(Cart)= 0.09676399 RMS(Int)= 0.08070697 Iteration 10 RMS(Cart)= 0.09685436 RMS(Int)= 0.02173745 Iteration 11 RMS(Cart)= 0.03509610 RMS(Int)= 0.00182264 Iteration 12 RMS(Cart)= 0.00089382 RMS(Int)= 0.00170973 Iteration 13 RMS(Cart)= 0.00000041 RMS(Int)= 0.00170973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03139 -0.00009 0.00000 -0.00229 -0.00229 2.02910 R2 2.02822 0.00001 0.00000 0.00230 0.00230 2.03052 R3 2.48705 -0.00005 0.00000 0.00248 0.00248 2.48953 R4 2.03471 0.00008 0.00000 -0.00326 -0.00326 2.03145 R5 2.86810 -0.00123 0.00000 0.01577 0.01577 2.88387 R6 2.04882 -0.00006 0.00000 0.00098 0.00098 2.04980 R7 2.05197 0.00035 0.00000 0.01020 0.01020 2.06218 R8 2.91121 -0.00034 0.00000 -0.06923 -0.06923 2.84198 R9 2.05469 0.00010 0.00000 0.00869 0.00869 2.06338 R10 2.05544 0.00016 0.00000 0.00529 0.00529 2.06073 R11 2.85934 -0.00041 0.00000 -0.00960 -0.00960 2.84974 R12 2.03494 -0.00005 0.00000 0.00059 0.00059 2.03554 R13 2.48768 0.00002 0.00000 -0.00598 -0.00598 2.48170 R14 2.02667 0.00013 0.00000 0.00623 0.00623 2.03290 R15 2.02845 0.00000 0.00000 0.00060 0.00060 2.02905 A1 2.02956 0.00001 0.00000 -0.00277 -0.00281 2.02675 A2 2.12888 -0.00001 0.00000 0.00183 0.00179 2.13067 A3 2.12474 0.00000 0.00000 0.00089 0.00085 2.12559 A4 2.08252 0.00036 0.00000 0.00365 0.00239 2.08491 A5 2.17654 -0.00005 0.00000 0.00323 0.00199 2.17852 A6 2.02409 -0.00031 0.00000 -0.00613 -0.00736 2.01673 A7 1.91246 0.00007 0.00000 -0.01088 -0.01448 1.89798 A8 1.90665 0.00003 0.00000 -0.06461 -0.06442 1.84223 A9 1.95218 -0.00043 0.00000 0.05412 0.05292 2.00511 A10 1.87796 -0.00006 0.00000 -0.01650 -0.01709 1.86087 A11 1.91043 0.00015 0.00000 0.05571 0.05457 1.96500 A12 1.90265 0.00025 0.00000 -0.02089 -0.01955 1.88310 A13 1.89984 0.00051 0.00000 0.03120 0.03141 1.93124 A14 1.90265 0.00013 0.00000 0.07282 0.07233 1.97498 A15 2.01346 -0.00114 0.00000 -0.00297 -0.00393 2.00953 A16 1.85825 -0.00019 0.00000 -0.13622 -0.13590 1.72235 A17 1.89457 0.00021 0.00000 0.01157 0.01124 1.90582 A18 1.88897 0.00055 0.00000 0.01049 0.00889 1.89786 A19 1.99389 0.00027 0.00000 0.03225 0.02482 2.01870 A20 2.21576 -0.00066 0.00000 -0.04649 -0.05370 2.16206 A21 2.07352 0.00039 0.00000 0.01300 0.00581 2.07933 A22 2.14504 -0.00023 0.00000 -0.01534 -0.01534 2.12970 A23 2.11392 0.00018 0.00000 0.01271 0.01270 2.12662 A24 2.02422 0.00005 0.00000 0.00261 0.00260 2.02683 D1 -3.12951 -0.00008 0.00000 0.08251 0.08264 -3.04687 D2 0.02171 0.00006 0.00000 -0.01422 -0.01435 0.00736 D3 0.00794 0.00004 0.00000 0.06602 0.06614 0.07408 D4 -3.12403 0.00018 0.00000 -0.03072 -0.03084 3.12831 D5 -0.52984 0.00074 0.00000 2.17079 2.16984 1.64000 D6 1.52349 0.00073 0.00000 2.10677 2.10754 -2.65215 D7 -2.65165 0.00079 0.00000 2.07186 2.07169 -0.57996 D8 2.62109 0.00087 0.00000 2.07692 2.07620 -1.58589 D9 -1.60876 0.00086 0.00000 2.01290 2.01390 0.40514 D10 0.49928 0.00092 0.00000 1.97799 1.97806 2.47733 D11 1.01100 0.00010 0.00000 -0.02527 -0.02456 0.98644 D12 -1.00932 -0.00003 0.00000 0.08005 0.08155 -0.92777 D13 -3.13817 -0.00004 0.00000 0.01203 0.01264 -3.12553 D14 -1.11198 0.00019 0.00000 -0.08572 -0.08699 -1.19897 D15 -3.13231 0.00006 0.00000 0.01960 0.01912 -3.11319 D16 1.02203 0.00005 0.00000 -0.04842 -0.04979 0.97224 D17 3.12137 0.00003 0.00000 -0.08564 -0.08576 3.03561 D18 1.10104 -0.00009 0.00000 0.01968 0.02035 1.12139 D19 -1.02780 -0.00011 0.00000 -0.04834 -0.04856 -1.07636 D20 -3.13903 -0.00016 0.00000 0.18507 0.18506 -2.95396 D21 -0.00406 0.00003 0.00000 -0.04007 -0.04023 -0.04429 D22 -1.00220 -0.00013 0.00000 0.23279 0.23272 -0.76948 D23 2.13277 0.00006 0.00000 0.00765 0.00742 2.14019 D24 1.00798 0.00004 0.00000 0.08404 0.08435 1.09233 D25 -2.14023 0.00022 0.00000 -0.14110 -0.14095 -2.28118 D26 0.00178 -0.00001 0.00000 0.15655 0.15573 0.15751 D27 -3.13689 -0.00021 0.00000 0.16435 0.16353 -2.97336 D28 3.13648 0.00019 0.00000 -0.07767 -0.07685 3.05963 D29 -0.00219 -0.00002 0.00000 -0.06987 -0.06905 -0.07124 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 2.770238 0.001800 NO RMS Displacement 0.902547 0.001200 NO Predicted change in Energy=-8.167947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.443826 -1.181742 0.469775 2 1 0 1.726463 -1.972214 0.585931 3 1 0 3.470143 -1.484727 0.372658 4 6 0 2.087270 0.085720 0.425573 5 1 0 2.828697 0.836615 0.220493 6 6 0 0.651974 0.591639 0.539097 7 1 0 0.450374 0.838589 1.575899 8 1 0 0.628101 1.530966 -0.015823 9 6 0 -0.388814 -0.319917 -0.050459 10 1 0 -0.331620 -1.312501 0.400911 11 1 0 -0.180234 -0.596939 -1.084349 12 6 0 -1.807109 0.184573 0.039235 13 1 0 -2.573104 -0.529736 -0.212332 14 6 0 -2.148671 1.307881 0.627591 15 1 0 -1.416848 2.020081 0.965931 16 1 0 -3.175861 1.563746 0.807329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073754 0.000000 3 H 1.074504 1.823060 0.000000 4 C 1.317401 2.095468 2.093189 0.000000 5 H 2.069791 3.039405 2.413139 1.074996 0.000000 6 C 2.521987 2.780299 3.504436 1.526079 2.213514 7 H 3.046161 3.241767 3.995572 2.137638 2.737435 8 H 3.300219 3.720319 4.162034 2.100653 2.319610 9 C 3.006199 2.758528 4.053068 2.553848 3.429776 10 H 2.779378 2.169138 3.805767 2.794040 3.826076 11 H 3.105316 2.883871 4.029428 2.808463 3.579295 12 C 4.485825 4.175732 5.545009 3.914744 4.684945 13 H 5.104897 4.604807 6.146142 4.743923 5.588713 14 C 5.226295 5.077147 6.279707 4.413354 5.016175 15 H 5.040103 5.095412 6.043040 4.038884 4.470002 16 H 6.263587 6.048538 7.324718 5.480041 6.076825 6 7 8 9 10 6 C 0.000000 7 H 1.084706 0.000000 8 H 1.091256 1.744865 0.000000 9 C 1.503912 2.165967 2.112128 0.000000 10 H 2.147627 2.572800 3.029857 1.091892 0.000000 11 H 2.177352 3.087932 2.514583 1.090493 1.655580 12 C 2.542175 2.808078 2.783173 1.508017 2.132864 13 H 3.496178 3.769815 3.812194 2.200307 2.452150 14 C 2.892136 2.806164 2.859058 2.491300 3.196789 15 H 2.550031 2.292270 2.320536 2.750544 3.550081 16 H 3.958442 3.777053 3.892143 3.471544 4.065425 11 12 13 14 15 11 H 0.000000 12 C 2.126011 0.000000 13 H 2.547697 1.077159 0.000000 14 C 3.230142 1.313259 2.064571 0.000000 15 H 3.547062 2.092883 3.037565 1.075764 0.000000 16 H 4.149793 2.089395 2.405347 1.073728 1.824150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595341 0.436866 -0.233104 2 1 0 2.168906 1.332550 -0.644017 3 1 0 3.663371 0.432157 -0.115420 4 6 0 1.852848 -0.589686 0.128059 5 1 0 2.313567 -1.429965 0.615178 6 6 0 0.332732 -0.650758 0.007913 7 1 0 0.076205 -1.126389 -0.932595 8 1 0 0.003601 -1.326241 0.799265 9 6 0 -0.370659 0.664454 0.200810 10 1 0 0.005703 1.409354 -0.503252 11 1 0 -0.097896 1.164322 1.130814 12 6 0 -1.874511 0.606757 0.104812 13 1 0 -2.376017 1.559028 0.060707 14 6 0 -2.548758 -0.484628 -0.176112 15 1 0 -2.077857 -1.450900 -0.219008 16 1 0 -3.601539 -0.461936 -0.385944 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1758861 1.6968518 1.5256710 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 218.1785300175 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= 7.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946366 -0.322089 -0.009740 0.023579 Ang= -37.70 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=4722934. 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) = -231.680964069 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0015 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 0.001739224 0.000926067 -0.000435100 2 1 0.001735254 -0.000206434 0.002493416 3 1 -0.000782580 0.000408889 -0.000488347 4 6 -0.005443612 -0.008250536 -0.007060315 5 1 0.000913515 0.000837221 0.005968306 6 6 0.022379250 0.020307374 -0.009441842 7 1 -0.003506024 -0.003194996 0.000125816 8 1 -0.002414739 -0.000928780 0.004222151 9 6 -0.009520127 -0.030866925 -0.015190020 10 1 -0.006211623 0.005858649 0.010344646 11 1 0.006084853 0.013630660 -0.002357284 12 6 0.001025962 -0.009925874 0.022058967 13 1 0.001258022 0.002404317 -0.006772266 14 6 -0.003680331 0.008826320 -0.000511272 15 1 -0.003646443 -0.001092564 0.000111431 16 1 0.000069400 0.001266612 -0.003068286 ------------------------------------------------------------------- Cartesian Forces: Max 0.030866925 RMS 0.008764921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014472637 RMS 0.004590925 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 7.86D-03 DEPred=-8.17D-03 R=-9.62D-01 Trust test=-9.62D-01 RLast= 5.10D+00 DXMaxT set to 2.76D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00235 0.00646 0.01743 0.02413 Eigenvalues --- 0.03197 0.03199 0.03242 0.03326 0.03456 Eigenvalues --- 0.04061 0.05377 0.06563 0.09829 0.10682 Eigenvalues --- 0.13121 0.14376 0.15961 0.16000 0.16010 Eigenvalues --- 0.16052 0.16259 0.16329 0.21979 0.22227 Eigenvalues --- 0.24474 0.25506 0.30043 0.34794 0.35245 Eigenvalues --- 0.35366 0.35425 0.36044 0.36288 0.36396 Eigenvalues --- 0.36647 0.36804 0.36807 0.38955 0.47494 Eigenvalues --- 0.63031 0.65713 RFO step: Lambda=-2.04638526D-04 EMin= 4.79245465D-04 Quartic linear search produced a step of -0.83942. Iteration 1 RMS(Cart)= 0.11246349 RMS(Int)= 0.42661257 Iteration 2 RMS(Cart)= 0.09749819 RMS(Int)= 0.36694675 Iteration 3 RMS(Cart)= 0.09644585 RMS(Int)= 0.30751299 Iteration 4 RMS(Cart)= 0.09654818 RMS(Int)= 0.24810547 Iteration 5 RMS(Cart)= 0.09629246 RMS(Int)= 0.18870513 Iteration 6 RMS(Cart)= 0.09584944 RMS(Int)= 0.12931759 Iteration 7 RMS(Cart)= 0.09531261 RMS(Int)= 0.06997215 Iteration 8 RMS(Cart)= 0.09473430 RMS(Int)= 0.01133721 Iteration 9 RMS(Cart)= 0.01746204 RMS(Int)= 0.00021065 Iteration 10 RMS(Cart)= 0.00023051 RMS(Int)= 0.00013982 Iteration 11 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02910 -0.00074 0.00193 -0.00042 0.00151 2.03061 R2 2.03052 -0.00082 -0.00193 -0.00002 -0.00194 2.02857 R3 2.48953 -0.00030 -0.00208 0.00037 -0.00172 2.48781 R4 2.03145 0.00008 0.00274 -0.00065 0.00209 2.03354 R5 2.88387 0.00032 -0.01324 0.00527 -0.00797 2.87591 R6 2.04980 0.00004 -0.00082 0.00064 -0.00018 2.04962 R7 2.06218 -0.00289 -0.00857 -0.00051 -0.00908 2.05310 R8 2.84198 0.01431 0.05811 -0.00136 0.05675 2.89873 R9 2.06338 -0.00137 -0.00729 0.00042 -0.00687 2.05651 R10 2.06073 -0.00006 -0.00444 0.00025 -0.00419 2.05654 R11 2.84974 0.00588 0.00806 -0.00020 0.00785 2.85759 R12 2.03554 -0.00091 -0.00050 0.00000 -0.00050 2.03503 R13 2.48170 0.00803 0.00502 0.00047 0.00550 2.48720 R14 2.03290 -0.00317 -0.00523 0.00012 -0.00510 2.02780 R15 2.02905 -0.00028 -0.00051 0.00005 -0.00046 2.02859 A1 2.02675 -0.00075 0.00236 -0.00113 0.00122 2.02797 A2 2.13067 0.00199 -0.00150 0.00215 0.00065 2.13132 A3 2.12559 -0.00121 -0.00072 -0.00098 -0.00170 2.12389 A4 2.08491 -0.00304 -0.00201 -0.00290 -0.00484 2.08007 A5 2.17852 0.00657 -0.00167 0.00483 0.00323 2.18175 A6 2.01673 -0.00331 0.00618 -0.00161 0.00463 2.02136 A7 1.89798 0.00245 0.01215 -0.00136 0.01154 1.90953 A8 1.84223 0.00227 0.05408 -0.00031 0.05368 1.89591 A9 2.00511 -0.00119 -0.04442 0.00809 -0.03620 1.96890 A10 1.86087 -0.00014 0.01434 -0.00409 0.01040 1.87127 A11 1.96500 -0.00475 -0.04581 -0.00380 -0.04938 1.91562 A12 1.88310 0.00187 0.01641 0.00085 0.01685 1.89995 A13 1.93124 -0.00092 -0.02636 0.00431 -0.02209 1.90916 A14 1.97498 -0.01213 -0.06072 -0.00243 -0.06308 1.91190 A15 2.00953 0.00887 0.00330 -0.00202 0.00133 2.01085 A16 1.72235 0.00921 0.11408 0.00159 0.11570 1.83806 A17 1.90582 -0.00722 -0.00944 -0.00387 -0.01328 1.89254 A18 1.89786 0.00193 -0.00747 0.00287 -0.00449 1.89337 A19 2.01870 -0.00728 -0.02083 0.00100 -0.01974 1.99896 A20 2.16206 0.01447 0.04507 0.00104 0.04621 2.20827 A21 2.07933 -0.00565 -0.00488 0.00109 -0.00369 2.07564 A22 2.12970 0.00292 0.01288 -0.00047 0.01241 2.14210 A23 2.12662 -0.00165 -0.01066 0.00060 -0.01007 2.11655 A24 2.02683 -0.00126 -0.00219 -0.00010 -0.00229 2.02453 D1 -3.04687 -0.00376 -0.06937 -0.00787 -0.07723 -3.12411 D2 0.00736 -0.00077 0.01204 -0.00334 0.00870 0.01606 D3 0.07408 -0.00196 -0.05552 -0.00581 -0.06132 0.01276 D4 3.12831 0.00103 0.02589 -0.00128 0.02461 -3.13027 D5 1.64000 -0.00350 -1.82141 0.10418 -1.71709 -0.07709 D6 -2.65215 -0.00143 -1.76912 0.09870 -1.67067 1.96037 D7 -0.57996 0.00177 -1.73903 0.10417 -1.63477 -2.21473 D8 -1.58589 -0.00062 -1.74281 0.10848 -1.63417 3.06312 D9 0.40514 0.00145 -1.69051 0.10300 -1.58775 -1.18261 D10 2.47733 0.00464 -1.66043 0.10847 -1.55186 0.92548 D11 0.98644 0.00109 0.02062 0.00692 0.02737 1.01381 D12 -0.92777 -0.00290 -0.06845 0.00380 -0.06486 -0.99263 D13 -3.12553 -0.00252 -0.01061 0.00368 -0.00710 -3.13263 D14 -1.19897 0.00278 0.07302 0.00532 0.07856 -1.12041 D15 -3.11319 -0.00121 -0.01605 0.00219 -0.01366 -3.12685 D16 0.97224 -0.00083 0.04180 0.00208 0.04409 1.01633 D17 3.03561 0.00452 0.07199 0.01201 0.08399 3.11959 D18 1.12139 0.00053 -0.01708 0.00888 -0.00824 1.11315 D19 -1.07636 0.00091 0.04076 0.00877 0.04951 -1.02685 D20 -2.95396 -0.00605 -0.15535 -0.01034 -0.16574 -3.11970 D21 -0.04429 0.00063 0.03377 0.00524 0.03901 -0.00528 D22 -0.76948 -0.00648 -0.19535 -0.00927 -0.20461 -0.97409 D23 2.14019 0.00019 -0.00623 0.00631 0.00014 2.14033 D24 1.09233 0.00174 -0.07080 -0.00788 -0.07872 1.01361 D25 -2.28118 0.00841 0.11832 0.00770 0.12603 -2.15515 D26 0.15751 -0.00381 -0.13072 -0.00787 -0.13855 0.01896 D27 -2.97336 -0.00626 -0.13727 -0.01128 -0.14852 -3.12187 D28 3.05963 0.00300 0.06451 0.00821 0.07268 3.13231 D29 -0.07124 0.00055 0.05796 0.00479 0.06271 -0.00852 Item Value Threshold Converged? Maximum Force 0.014473 0.000450 NO RMS Force 0.004591 0.000300 NO Maximum Displacement 2.694281 0.001800 NO RMS Displacement 0.736712 0.001200 NO Predicted change in Energy=-7.008989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776867 -0.895617 0.978022 2 1 0 2.520419 -1.038585 2.011683 3 1 0 3.726430 -1.287791 0.666769 4 6 0 1.973428 -0.279896 0.136283 5 1 0 2.270709 -0.177071 -0.892816 6 6 0 0.620606 0.315994 0.498025 7 1 0 0.390426 0.085808 1.532633 8 1 0 0.684571 1.397438 0.415762 9 6 0 -0.511119 -0.184169 -0.408623 10 1 0 -0.568213 -1.269340 -0.349877 11 1 0 -0.269727 0.035148 -1.446876 12 6 0 -1.879110 0.383820 -0.104229 13 1 0 -2.668834 0.009362 -0.733368 14 6 0 -2.176741 1.242067 0.848202 15 1 0 -1.440131 1.647425 1.514952 16 1 0 -3.184992 1.577441 1.000919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074552 0.000000 3 H 1.073475 1.823558 0.000000 4 C 1.316492 2.095694 2.090522 0.000000 5 H 2.067012 3.039849 2.405230 1.076102 0.000000 6 C 2.519496 2.781248 3.499535 1.521864 2.213683 7 H 2.639297 2.455732 3.710177 2.142295 3.080158 8 H 3.154669 3.442603 4.065263 2.133708 2.589843 9 C 3.638653 3.972170 4.509021 2.545400 2.823661 10 H 3.618362 3.894851 4.413374 2.770431 3.089873 11 H 4.003522 4.571592 4.710301 2.763583 2.608800 12 C 4.948368 5.084897 5.900068 3.916684 4.261158 13 H 5.779576 5.963375 6.674009 4.731866 4.945631 14 C 5.396738 5.349614 6.424993 4.477399 4.982460 15 H 4.953627 4.811169 6.002354 4.155439 4.785025 16 H 6.454480 6.357433 7.489257 5.550369 6.035663 6 7 8 9 10 6 C 0.000000 7 H 1.084611 0.000000 8 H 1.086453 1.747654 0.000000 9 C 1.533941 2.157348 2.147270 0.000000 10 H 2.155346 2.509833 3.044237 1.088259 0.000000 11 H 2.157361 3.052187 2.497187 1.088273 1.730372 12 C 2.572137 2.814058 2.805401 1.512173 2.124084 13 H 3.525729 3.807844 3.806912 2.190581 2.488926 14 C 2.967387 2.897538 2.897974 2.527460 3.214020 15 H 2.655839 2.406221 2.405217 2.813884 3.570062 16 H 4.040635 3.910410 3.917695 3.498525 4.095894 11 12 13 14 15 11 H 0.000000 12 C 2.124709 0.000000 13 H 2.503093 1.076893 0.000000 14 C 3.218811 1.316168 2.064723 0.000000 15 H 3.569553 2.100273 3.041037 1.073063 0.000000 16 H 4.107206 2.086004 2.394377 1.073485 1.820349 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.854563 -0.343993 -0.321607 2 1 0 2.724666 -1.183443 -0.979719 3 1 0 3.855299 0.032357 -0.225489 4 6 0 1.846228 0.198737 0.327896 5 1 0 2.027500 1.048654 0.962543 6 6 0 0.403600 -0.280946 0.258621 7 1 0 0.325421 -1.084695 -0.465435 8 1 0 0.127586 -0.691536 1.225891 9 6 0 -0.579103 0.840026 -0.102896 10 1 0 -0.297011 1.272725 -1.060760 11 1 0 -0.487194 1.650955 0.617024 12 6 0 -2.031463 0.425118 -0.174773 13 1 0 -2.709169 1.215458 -0.450048 14 6 0 -2.512577 -0.781972 0.034418 15 1 0 -1.892228 -1.615373 0.302882 16 1 0 -3.562355 -0.986928 -0.056843 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5321541 1.5308506 1.4224506 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 214.8495525479 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= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.011774 0.000129 0.004999 Ang= -1.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.933564 0.357783 0.009681 -0.018845 Ang= 42.01 deg. Keep R1 ints in memory in canonical form, NReq=4722637. 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) = -231.690392150 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001286111 -0.000431344 0.000178783 2 1 -0.000121628 0.000583696 0.000031342 3 1 -0.000084436 -0.000015317 -0.000092056 4 6 -0.005598051 -0.000277057 0.000207903 5 1 -0.000321808 0.001584581 -0.000711847 6 6 0.007492366 0.001265493 0.003645915 7 1 0.000292098 -0.000523221 -0.000372095 8 1 -0.000038769 0.000324231 -0.000668957 9 6 -0.000857325 -0.005077318 -0.005632536 10 1 0.000315131 0.000571521 0.001794647 11 1 0.000502852 0.001590262 0.000282013 12 6 -0.000269962 -0.001109305 0.001945503 13 1 0.000508011 0.000480622 -0.000511882 14 6 -0.000185812 0.000929226 0.000268327 15 1 -0.000455289 -0.000082331 -0.000114452 16 1 0.000108731 0.000186262 -0.000250609 ------------------------------------------------------------------- Cartesian Forces: Max 0.007492366 RMS 0.001940784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007062637 RMS 0.001295544 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.57D-03 DEPred=-7.01D-03 R= 2.24D-01 Trust test= 2.24D-01 RLast= 1.07D+00 DXMaxT set to 2.76D-01 ITU= 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00235 0.00646 0.01719 0.02424 Eigenvalues --- 0.03197 0.03199 0.03264 0.03392 0.03736 Eigenvalues --- 0.04282 0.05518 0.06688 0.09434 0.10476 Eigenvalues --- 0.12871 0.14392 0.16000 0.16000 0.16018 Eigenvalues --- 0.16082 0.16253 0.16507 0.21989 0.22362 Eigenvalues --- 0.24391 0.25715 0.29838 0.34849 0.35267 Eigenvalues --- 0.35367 0.35424 0.36013 0.36292 0.36396 Eigenvalues --- 0.36649 0.36804 0.36808 0.38616 0.51743 Eigenvalues --- 0.63097 0.66551 RFO step: Lambda=-4.22294911D-04 EMin= 1.13529557D-03 Quartic linear search produced a step of 0.16462. Iteration 1 RMS(Cart)= 0.07337278 RMS(Int)= 0.00240794 Iteration 2 RMS(Cart)= 0.00360707 RMS(Int)= 0.00002083 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00002024 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 -0.00002 -0.00013 0.00006 -0.00007 2.03054 R2 2.02857 -0.00004 0.00006 0.00014 0.00019 2.02877 R3 2.48781 -0.00090 0.00013 -0.00099 -0.00086 2.48695 R4 2.03354 0.00074 -0.00019 0.00126 0.00106 2.03460 R5 2.87591 -0.00706 0.00128 -0.01533 -0.01405 2.86186 R6 2.04962 -0.00031 0.00013 0.00006 0.00019 2.04981 R7 2.05310 0.00037 0.00019 0.00016 0.00035 2.05345 R8 2.89873 0.00238 -0.00205 0.00475 0.00269 2.90142 R9 2.05651 -0.00049 0.00030 -0.00134 -0.00104 2.05547 R10 2.05654 0.00016 0.00018 -0.00013 0.00005 2.05659 R11 2.85759 0.00069 -0.00029 0.00178 0.00149 2.85908 R12 2.03503 -0.00024 0.00001 -0.00025 -0.00024 2.03480 R13 2.48720 0.00072 -0.00008 0.00016 0.00008 2.48727 R14 2.02780 -0.00041 0.00019 -0.00036 -0.00018 2.02762 R15 2.02859 -0.00008 0.00002 -0.00014 -0.00012 2.02847 A1 2.02797 0.00032 -0.00026 0.00152 0.00125 2.02923 A2 2.13132 -0.00044 0.00040 -0.00252 -0.00212 2.12920 A3 2.12389 0.00013 -0.00014 0.00101 0.00087 2.12476 A4 2.08007 0.00189 -0.00040 0.00780 0.00734 2.08741 A5 2.18175 -0.00139 0.00086 -0.00526 -0.00446 2.17729 A6 2.02136 -0.00050 -0.00045 -0.00257 -0.00307 2.01829 A7 1.90953 0.00145 -0.00048 0.00269 0.00220 1.91173 A8 1.89591 0.00155 -0.00177 0.00070 -0.00110 1.89481 A9 1.96890 -0.00511 0.00275 -0.01748 -0.01476 1.95415 A10 1.87127 -0.00029 -0.00110 0.00781 0.00668 1.87795 A11 1.91562 0.00120 0.00086 0.00558 0.00642 1.92204 A12 1.89995 0.00143 -0.00044 0.00190 0.00141 1.90136 A13 1.90916 -0.00091 0.00153 -0.00710 -0.00556 1.90359 A14 1.91190 -0.00072 0.00152 0.00129 0.00281 1.91471 A15 2.01085 0.00032 -0.00043 -0.00132 -0.00175 2.00910 A16 1.83806 0.00112 -0.00332 0.00234 -0.00099 1.83707 A17 1.89254 0.00029 -0.00034 0.00660 0.00626 1.89880 A18 1.89337 0.00000 0.00073 -0.00138 -0.00066 1.89271 A19 1.99896 -0.00104 0.00084 -0.00105 -0.00024 1.99872 A20 2.20827 0.00146 -0.00123 0.00164 0.00038 2.20865 A21 2.07564 -0.00040 0.00035 -0.00080 -0.00048 2.07516 A22 2.14210 0.00034 -0.00048 0.00053 0.00004 2.14214 A23 2.11655 -0.00022 0.00043 -0.00032 0.00011 2.11665 A24 2.02453 -0.00012 0.00005 -0.00022 -0.00017 2.02436 D1 -3.12411 -0.00048 0.00089 -0.00049 0.00044 -3.12367 D2 0.01606 -0.00031 -0.00093 -0.01933 -0.02029 -0.00424 D3 0.01276 -0.00015 0.00079 0.00070 0.00153 0.01428 D4 -3.13027 0.00002 -0.00103 -0.01814 -0.01920 3.13372 D5 -0.07709 -0.00047 0.07453 0.07812 0.15262 0.07554 D6 1.96037 0.00086 0.07192 0.08935 0.16124 2.12160 D7 -2.21473 0.00044 0.07192 0.08100 0.15290 -2.06182 D8 3.06312 -0.00030 0.07276 0.05985 0.13264 -3.08743 D9 -1.18261 0.00103 0.07015 0.07109 0.14125 -1.04136 D10 0.92548 0.00061 0.07016 0.06273 0.13292 1.05840 D11 1.01381 0.00011 0.00046 0.01233 0.01278 1.02659 D12 -0.99263 -0.00033 0.00275 0.01276 0.01550 -0.97713 D13 -3.13263 0.00001 0.00091 0.01453 0.01543 -3.11720 D14 -1.12041 0.00090 -0.00139 0.01690 0.01552 -1.10489 D15 -3.12685 0.00046 0.00090 0.01734 0.01824 -3.10861 D16 1.01633 0.00080 -0.00094 0.01910 0.01817 1.03451 D17 3.11959 -0.00026 -0.00029 0.00323 0.00293 3.12253 D18 1.11315 -0.00069 0.00199 0.00367 0.00566 1.11881 D19 -1.02685 -0.00035 0.00016 0.00543 0.00559 -1.02126 D20 -3.11970 -0.00035 0.00318 0.00759 0.01078 -3.10893 D21 -0.00528 0.00032 -0.00020 -0.00127 -0.00147 -0.00676 D22 -0.97409 -0.00109 0.00463 0.00250 0.00712 -0.96697 D23 2.14033 -0.00041 0.00125 -0.00637 -0.00513 2.13520 D24 1.01361 0.00037 0.00093 0.00792 0.00884 1.02245 D25 -2.15515 0.00104 -0.00246 -0.00095 -0.00341 -2.15856 D26 0.01896 -0.00040 0.00283 0.00118 0.00400 0.02296 D27 -3.12187 -0.00062 0.00247 0.00855 0.01102 -3.11085 D28 3.13231 0.00029 -0.00069 -0.00804 -0.00872 3.12359 D29 -0.00852 0.00007 -0.00104 -0.00066 -0.00170 -0.01023 Item Value Threshold Converged? Maximum Force 0.007063 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.281052 0.001800 NO RMS Displacement 0.073868 0.001200 NO Predicted change in Energy=-3.410615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.734208 -0.942664 0.945617 2 1 0 2.433285 -1.172850 1.951122 3 1 0 3.682207 -1.336572 0.631446 4 6 0 1.982946 -0.221820 0.140672 5 1 0 2.314698 -0.028344 -0.865168 6 6 0 0.633158 0.358096 0.508466 7 1 0 0.422324 0.152427 1.552425 8 1 0 0.675900 1.437225 0.388329 9 6 0 -0.491256 -0.197761 -0.377012 10 1 0 -0.523228 -1.280029 -0.273161 11 1 0 -0.256734 -0.017371 -1.424321 12 6 0 -1.868390 0.360140 -0.091883 13 1 0 -2.654413 -0.059243 -0.696629 14 6 0 -2.178844 1.249452 0.827435 15 1 0 -1.447772 1.694469 1.474550 16 1 0 -3.193502 1.566879 0.975570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074514 0.000000 3 H 1.073577 1.824323 0.000000 4 C 1.316035 2.094037 2.090699 0.000000 5 H 2.071452 3.042276 2.412757 1.076665 0.000000 6 C 2.509480 2.768666 3.490519 1.514431 2.205399 7 H 2.629116 2.441164 3.700292 2.137439 3.075470 8 H 3.195477 3.513291 4.097675 2.126530 2.530772 9 C 3.564807 3.863152 4.442034 2.527894 2.853135 10 H 3.494299 3.701336 4.301998 2.751721 3.157691 11 H 3.926641 4.468215 4.634838 2.739921 2.631546 12 C 4.894652 5.002833 5.849031 3.901993 4.271665 13 H 5.702161 5.842548 6.599098 4.715145 4.972064 14 C 5.381210 5.329348 6.409201 4.467301 4.968862 15 H 4.972243 4.848839 6.017867 4.149845 4.753793 16 H 6.437115 6.333920 7.471534 5.540046 6.022734 6 7 8 9 10 6 C 0.000000 7 H 1.084713 0.000000 8 H 1.086636 1.752177 0.000000 9 C 1.535368 2.163328 2.149692 0.000000 10 H 2.152120 2.505746 3.042851 1.087710 0.000000 11 H 2.160682 3.057935 2.504267 1.088300 1.729305 12 C 2.572579 2.827413 2.804305 1.512961 2.128962 13 H 3.526265 3.816983 3.808875 2.191025 2.492307 14 C 2.967088 2.914644 2.894415 2.528453 3.217243 15 H 2.655085 2.425122 2.399173 2.814914 3.571683 16 H 4.040132 3.925256 3.915857 3.499367 4.098119 11 12 13 14 15 11 H 0.000000 12 C 2.124933 0.000000 13 H 2.506023 1.076769 0.000000 14 C 3.220210 1.316208 2.064368 0.000000 15 H 3.571053 2.100254 3.040642 1.072970 0.000000 16 H 4.110223 2.086048 2.393980 1.073422 1.820120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.824173 -0.292416 -0.374782 2 1 0 2.671622 -1.031062 -1.140099 3 1 0 3.826321 0.076108 -0.263174 4 6 0 1.838793 0.141089 0.382218 5 1 0 2.031935 0.894488 1.126727 6 6 0 0.401120 -0.323254 0.277413 7 1 0 0.328843 -1.116085 -0.459334 8 1 0 0.100510 -0.737212 1.236084 9 6 0 -0.548422 0.826360 -0.088795 10 1 0 -0.237621 1.254974 -1.038955 11 1 0 -0.446052 1.631830 0.635867 12 6 0 -2.010319 0.447417 -0.179961 13 1 0 -2.663692 1.253306 -0.468192 14 6 0 -2.523485 -0.748923 0.014548 15 1 0 -1.927583 -1.598609 0.286944 16 1 0 -3.575443 -0.929371 -0.099723 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5132740 1.5405010 1.4445577 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 215.2788457366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999748 -0.022203 0.000166 0.003173 Ang= -2.57 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=4722622. 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) = -231.690737843 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 0.000128045 -0.000407767 -0.000262326 2 1 -0.000001851 0.000503212 0.000119143 3 1 -0.000058382 0.000031201 0.000090094 4 6 -0.003366841 -0.001836211 -0.000365602 5 1 0.000202693 0.000987887 0.000033372 6 6 0.005903280 0.003095827 0.001990867 7 1 -0.000558181 -0.000427604 -0.000851406 8 1 -0.000753470 0.000114307 0.000169705 9 6 -0.001664432 -0.003630796 -0.004579247 10 1 -0.000446744 0.000496310 0.001826520 11 1 0.000887231 0.001802786 0.000434289 12 6 -0.000341911 -0.002554944 0.002613264 13 1 0.000409078 0.000754516 -0.000908123 14 6 -0.000092926 0.000590348 0.000373979 15 1 -0.000333591 0.000059943 -0.000189276 16 1 0.000088001 0.000420985 -0.000495253 ------------------------------------------------------------------- Cartesian Forces: Max 0.005903280 RMS 0.001630818 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 0.003088783 RMS 0.000803519 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 Update second derivatives using D2CorX and points 6 7 DE= -3.46D-04 DEPred=-3.41D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 4.6426D-01 1.0878D+00 Trust test= 1.01D+00 RLast= 3.63D-01 DXMaxT set to 4.64D-01 ITU= 1 0 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00236 0.00647 0.01700 0.02447 Eigenvalues --- 0.03164 0.03202 0.03213 0.03437 0.03745 Eigenvalues --- 0.04423 0.05433 0.06726 0.09422 0.10098 Eigenvalues --- 0.12777 0.14759 0.15905 0.16000 0.16005 Eigenvalues --- 0.16073 0.16224 0.16494 0.21441 0.22254 Eigenvalues --- 0.23382 0.24725 0.31315 0.33400 0.35275 Eigenvalues --- 0.35373 0.35437 0.35748 0.36068 0.36397 Eigenvalues --- 0.36572 0.36672 0.36804 0.36873 0.40998 Eigenvalues --- 0.63034 0.64904 RFO step: Lambda=-1.82405725D-04 EMin= 1.77443989D-03 Quartic linear search produced a step of 0.29193. Iteration 1 RMS(Cart)= 0.02479641 RMS(Int)= 0.00020642 Iteration 2 RMS(Cart)= 0.00036231 RMS(Int)= 0.00001980 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03054 0.00000 -0.00002 0.00028 0.00026 2.03080 R2 2.02877 -0.00009 0.00006 -0.00001 0.00004 2.02881 R3 2.48695 -0.00006 -0.00025 0.00031 0.00006 2.48700 R4 2.03460 0.00021 0.00031 0.00000 0.00031 2.03492 R5 2.86186 -0.00239 -0.00410 -0.00266 -0.00676 2.85510 R6 2.04981 -0.00063 0.00006 -0.00150 -0.00144 2.04837 R7 2.05345 0.00007 0.00010 -0.00027 -0.00017 2.05327 R8 2.90142 0.00237 0.00079 0.00544 0.00623 2.90765 R9 2.05547 -0.00031 -0.00030 -0.00089 -0.00120 2.05428 R10 2.05659 0.00007 0.00001 -0.00033 -0.00031 2.05627 R11 2.85908 0.00024 0.00043 -0.00058 -0.00014 2.85894 R12 2.03480 -0.00008 -0.00007 0.00024 0.00017 2.03497 R13 2.48727 0.00059 0.00002 -0.00037 -0.00035 2.48692 R14 2.02762 -0.00032 -0.00005 0.00002 -0.00004 2.02758 R15 2.02847 -0.00003 -0.00003 0.00002 -0.00001 2.02846 A1 2.02923 0.00012 0.00037 0.00082 0.00118 2.03040 A2 2.12920 -0.00037 -0.00062 -0.00335 -0.00397 2.12522 A3 2.12476 0.00025 0.00025 0.00255 0.00280 2.12756 A4 2.08741 0.00038 0.00214 0.00063 0.00274 2.09015 A5 2.17729 -0.00006 -0.00130 -0.00095 -0.00228 2.17502 A6 2.01829 -0.00031 -0.00090 0.00028 -0.00065 2.01764 A7 1.91173 0.00126 0.00064 0.00478 0.00534 1.91707 A8 1.89481 0.00150 -0.00032 0.01056 0.01019 1.90500 A9 1.95415 -0.00309 -0.00431 -0.01130 -0.01562 1.93852 A10 1.87795 -0.00026 0.00195 0.00234 0.00424 1.88219 A11 1.92204 0.00001 0.00187 -0.00516 -0.00330 1.91874 A12 1.90136 0.00070 0.00041 -0.00049 -0.00005 1.90131 A13 1.90359 -0.00049 -0.00162 -0.00447 -0.00609 1.89750 A14 1.91471 -0.00149 0.00082 -0.00354 -0.00272 1.91199 A15 2.00910 0.00113 -0.00051 0.00141 0.00090 2.01000 A16 1.83707 0.00133 -0.00029 0.00629 0.00599 1.84306 A17 1.89880 -0.00064 0.00183 0.00009 0.00192 1.90072 A18 1.89271 0.00020 -0.00019 0.00076 0.00056 1.89328 A19 1.99872 -0.00084 -0.00007 0.00004 -0.00006 1.99866 A20 2.20865 0.00117 0.00011 -0.00052 -0.00044 2.20822 A21 2.07516 -0.00030 -0.00014 0.00099 0.00083 2.07599 A22 2.14214 0.00031 0.00001 0.00017 0.00017 2.14231 A23 2.11665 -0.00023 0.00003 -0.00051 -0.00049 2.11616 A24 2.02436 -0.00007 -0.00005 0.00040 0.00034 2.02471 D1 -3.12367 -0.00059 0.00013 -0.00813 -0.00798 -3.13165 D2 -0.00424 -0.00019 -0.00592 -0.01078 -0.01671 -0.02095 D3 0.01428 -0.00018 0.00045 -0.00289 -0.00243 0.01186 D4 3.13372 0.00023 -0.00561 -0.00554 -0.01116 3.12256 D5 0.07554 -0.00091 0.04456 -0.00918 0.03534 0.11087 D6 2.12160 0.00034 0.04707 0.00235 0.04945 2.17105 D7 -2.06182 0.00028 0.04464 0.00168 0.04630 -2.01552 D8 -3.08743 -0.00052 0.03872 -0.01173 0.02697 -3.06045 D9 -1.04136 0.00074 0.04124 -0.00020 0.04109 -1.00028 D10 1.05840 0.00068 0.03880 -0.00087 0.03793 1.09633 D11 1.02659 0.00005 0.00373 -0.00587 -0.00213 1.02446 D12 -0.97713 -0.00046 0.00453 -0.00897 -0.00444 -0.98157 D13 -3.11720 -0.00037 0.00451 -0.00822 -0.00370 -3.12090 D14 -1.10489 0.00055 0.00453 -0.00058 0.00393 -1.10096 D15 -3.10861 0.00004 0.00533 -0.00369 0.00162 -3.10699 D16 1.03451 0.00013 0.00531 -0.00293 0.00235 1.03686 D17 3.12253 0.00044 0.00086 -0.00013 0.00073 3.12326 D18 1.11881 -0.00007 0.00165 -0.00324 -0.00158 1.11723 D19 -1.02126 0.00002 0.00163 -0.00248 -0.00084 -1.02210 D20 -3.10893 -0.00077 0.00315 -0.01140 -0.00825 -3.11718 D21 -0.00676 0.00024 -0.00043 0.00406 0.00363 -0.00313 D22 -0.96697 -0.00111 0.00208 -0.01619 -0.01411 -0.98108 D23 2.13520 -0.00010 -0.00150 -0.00073 -0.00223 2.13297 D24 1.02245 0.00022 0.00258 -0.00835 -0.00576 1.01669 D25 -2.15856 0.00123 -0.00099 0.00711 0.00612 -2.15244 D26 0.02296 -0.00042 0.00117 -0.00544 -0.00428 0.01869 D27 -3.11085 -0.00109 0.00322 -0.01544 -0.01222 -3.12307 D28 3.12359 0.00063 -0.00255 0.01060 0.00806 3.13164 D29 -0.01023 -0.00004 -0.00050 0.00061 0.00011 -0.01011 Item Value Threshold Converged? Maximum Force 0.003089 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.066807 0.001800 NO RMS Displacement 0.024879 0.001200 NO Predicted change in Energy=-1.117090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.716876 -0.960323 0.930611 2 1 0 2.407400 -1.200605 1.931294 3 1 0 3.657634 -1.368015 0.612212 4 6 0 1.982844 -0.205821 0.140707 5 1 0 2.319860 0.007008 -0.859637 6 6 0 0.641495 0.379439 0.516111 7 1 0 0.431994 0.179041 1.560571 8 1 0 0.673385 1.457434 0.383851 9 6 0 -0.480189 -0.198691 -0.364273 10 1 0 -0.496748 -1.278916 -0.243542 11 1 0 -0.246312 -0.024979 -1.412682 12 6 0 -1.863276 0.346988 -0.084761 13 1 0 -2.643612 -0.081835 -0.690414 14 6 0 -2.182183 1.245334 0.822535 15 1 0 -1.455743 1.704940 1.464618 16 1 0 -3.198838 1.561033 0.960259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074652 0.000000 3 H 1.073600 1.825126 0.000000 4 C 1.316064 2.091900 2.092352 0.000000 5 H 2.073244 3.042251 2.417989 1.076831 0.000000 6 C 2.504791 2.760019 3.487108 1.510852 2.201885 7 H 2.629769 2.437845 3.701016 2.137584 3.074254 8 H 3.212530 3.530801 4.115951 2.130779 2.522078 9 C 3.532426 3.822516 4.409356 2.514276 2.850960 10 H 3.436206 3.629065 4.242539 2.729021 3.156969 11 H 3.891834 4.427918 4.598341 2.723024 2.625285 12 C 4.870096 4.969728 5.823010 3.892180 4.267862 13 H 5.668712 5.799804 6.561768 4.702152 4.967151 14 C 5.373768 5.317541 6.401351 4.462980 4.963018 15 H 4.979913 4.856321 6.026298 4.150617 4.747664 16 H 6.430691 6.324512 7.464025 5.535635 6.015234 6 7 8 9 10 6 C 0.000000 7 H 1.083949 0.000000 8 H 1.086546 1.754202 0.000000 9 C 1.538663 2.163281 2.152481 0.000000 10 H 2.150073 2.498604 3.041455 1.087077 0.000000 11 H 2.161480 3.056461 2.504181 1.088134 1.732618 12 C 2.576039 2.829061 2.808440 1.512885 2.129830 13 H 3.529930 3.820255 3.811282 2.190987 2.498345 14 C 2.969314 2.918150 2.896843 2.527945 3.216994 15 H 2.656130 2.429223 2.400521 2.814313 3.569437 16 H 4.042473 3.931058 3.916259 3.498866 4.100700 11 12 13 14 15 11 H 0.000000 12 C 2.125159 0.000000 13 H 2.504386 1.076861 0.000000 14 C 3.218304 1.316022 2.064778 0.000000 15 H 3.568500 2.100165 3.041014 1.072951 0.000000 16 H 4.106542 2.085593 2.394162 1.073415 1.820293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.810775 -0.270582 -0.393485 2 1 0 2.650133 -0.984878 -1.180156 3 1 0 3.811351 0.103795 -0.287156 4 6 0 1.834002 0.121176 0.396746 5 1 0 2.029317 0.845690 1.169077 6 6 0 0.401548 -0.346613 0.287558 7 1 0 0.325934 -1.129060 -0.458770 8 1 0 0.089430 -0.764458 1.240747 9 6 0 -0.534601 0.818702 -0.077343 10 1 0 -0.207918 1.245966 -1.022044 11 1 0 -0.427806 1.615039 0.656466 12 6 0 -1.999965 0.457735 -0.183335 13 1 0 -2.642564 1.275592 -0.462271 14 6 0 -2.528486 -0.733332 0.000889 15 1 0 -1.944454 -1.592010 0.270710 16 1 0 -3.583057 -0.898193 -0.112783 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5082829 1.5461230 1.4540955 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 215.4851784377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.009604 0.000088 0.001429 Ang= -1.11 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=4722622. 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) = -231.690886893 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000326239 0.000104458 -0.000017395 2 1 0.000122915 0.000033312 0.000001439 3 1 -0.000120709 0.000139964 0.000045818 4 6 -0.001258874 -0.001641260 -0.000049787 5 1 0.000275056 0.000596379 0.000180456 6 6 0.002865503 0.002489722 0.000051960 7 1 -0.000255802 -0.000305148 -0.000313745 8 1 -0.000265465 -0.000115355 0.000317591 9 6 -0.001494459 -0.002409695 -0.002821619 10 1 -0.000626584 0.000170733 0.001190982 11 1 0.000668405 0.001342804 0.000366195 12 6 -0.000018597 -0.002038984 0.001712547 13 1 0.000324927 0.000546592 -0.000574000 14 6 -0.000249078 0.000976973 0.000141938 15 1 -0.000336209 -0.000088642 -0.000047905 16 1 0.000042732 0.000198147 -0.000184476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002865503 RMS 0.001010923 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 0.001844194 RMS 0.000466885 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 6 7 8 DE= -1.49D-04 DEPred=-1.12D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 7.8079D-01 3.2085D-01 Trust test= 1.33D+00 RLast= 1.07D-01 DXMaxT set to 4.64D-01 ITU= 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00171 0.00236 0.00645 0.01733 0.02476 Eigenvalues --- 0.03154 0.03201 0.03240 0.03456 0.03768 Eigenvalues --- 0.04457 0.05446 0.06324 0.08820 0.09830 Eigenvalues --- 0.12675 0.14777 0.15990 0.16002 0.16030 Eigenvalues --- 0.16081 0.16206 0.16782 0.20261 0.22374 Eigenvalues --- 0.22726 0.24595 0.28933 0.34604 0.35154 Eigenvalues --- 0.35355 0.35380 0.35603 0.36233 0.36402 Eigenvalues --- 0.36643 0.36750 0.36806 0.37001 0.40770 Eigenvalues --- 0.63066 0.64618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-3.42499407D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53431 -0.53431 Iteration 1 RMS(Cart)= 0.02070093 RMS(Int)= 0.00017024 Iteration 2 RMS(Cart)= 0.00025118 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 -0.00004 0.00014 -0.00001 0.00012 2.03092 R2 2.02881 -0.00017 0.00002 -0.00044 -0.00042 2.02839 R3 2.48700 0.00004 0.00003 0.00012 0.00015 2.48715 R4 2.03492 0.00004 0.00017 -0.00011 0.00005 2.03497 R5 2.85510 -0.00032 -0.00361 0.00129 -0.00232 2.85278 R6 2.04837 -0.00020 -0.00077 0.00008 -0.00069 2.04768 R7 2.05327 -0.00016 -0.00009 -0.00061 -0.00071 2.05257 R8 2.90765 0.00184 0.00333 0.00390 0.00723 2.91488 R9 2.05428 -0.00003 -0.00064 0.00026 -0.00038 2.05390 R10 2.05627 0.00001 -0.00017 -0.00015 -0.00032 2.05595 R11 2.85894 0.00026 -0.00008 -0.00029 -0.00037 2.85857 R12 2.03497 -0.00013 0.00009 -0.00021 -0.00012 2.03486 R13 2.48692 0.00081 -0.00019 0.00065 0.00046 2.48738 R14 2.02758 -0.00029 -0.00002 -0.00026 -0.00028 2.02731 R15 2.02846 -0.00001 -0.00001 0.00006 0.00006 2.02852 A1 2.03040 -0.00003 0.00063 -0.00030 0.00033 2.03073 A2 2.12522 0.00014 -0.00212 0.00132 -0.00080 2.12442 A3 2.12756 -0.00010 0.00150 -0.00102 0.00048 2.12803 A4 2.09015 -0.00019 0.00146 -0.00109 0.00036 2.09052 A5 2.17502 0.00051 -0.00122 0.00176 0.00054 2.17555 A6 2.01764 -0.00031 -0.00035 -0.00041 -0.00077 2.01687 A7 1.91707 0.00025 0.00285 -0.00143 0.00134 1.91841 A8 1.90500 0.00035 0.00545 0.00047 0.00590 1.91091 A9 1.93852 -0.00047 -0.00835 0.00193 -0.00643 1.93209 A10 1.88219 -0.00004 0.00227 -0.00051 0.00172 1.88391 A11 1.91874 -0.00035 -0.00176 -0.00183 -0.00361 1.91513 A12 1.90131 0.00027 -0.00003 0.00135 0.00136 1.90266 A13 1.89750 -0.00006 -0.00325 0.00131 -0.00194 1.89556 A14 1.91199 -0.00121 -0.00145 -0.00368 -0.00513 1.90686 A15 2.01000 0.00088 0.00048 0.00040 0.00087 2.01087 A16 1.84306 0.00094 0.00320 0.00473 0.00793 1.85099 A17 1.90072 -0.00070 0.00102 -0.00135 -0.00033 1.90039 A18 1.89328 0.00017 0.00030 -0.00098 -0.00068 1.89260 A19 1.99866 -0.00075 -0.00003 -0.00173 -0.00180 1.99686 A20 2.20822 0.00116 -0.00023 0.00211 0.00184 2.21006 A21 2.07599 -0.00040 0.00044 -0.00021 0.00020 2.07619 A22 2.14231 0.00024 0.00009 0.00038 0.00047 2.14278 A23 2.11616 -0.00012 -0.00026 -0.00002 -0.00029 2.11588 A24 2.02471 -0.00012 0.00018 -0.00036 -0.00018 2.02452 D1 -3.13165 -0.00029 -0.00427 -0.00263 -0.00689 -3.13855 D2 -0.02095 0.00014 -0.00893 0.00795 -0.00098 -0.02193 D3 0.01186 -0.00016 -0.00130 -0.00568 -0.00698 0.00488 D4 3.12256 0.00028 -0.00596 0.00490 -0.00106 3.12150 D5 0.11087 -0.00046 0.01888 0.00972 0.02857 0.13945 D6 2.17105 -0.00015 0.02642 0.00854 0.03500 2.20605 D7 -2.01552 0.00013 0.02474 0.01172 0.03645 -1.97907 D8 -3.06045 -0.00004 0.01441 0.01989 0.03428 -3.02617 D9 -1.00028 0.00027 0.02195 0.01871 0.04070 -0.95957 D10 1.09633 0.00055 0.02027 0.02190 0.04216 1.13849 D11 1.02446 0.00011 -0.00114 0.01063 0.00951 1.03397 D12 -0.98157 -0.00032 -0.00237 0.00626 0.00390 -0.97767 D13 -3.12090 -0.00023 -0.00198 0.01015 0.00819 -3.11272 D14 -1.10096 0.00035 0.00210 0.01240 0.01448 -1.08649 D15 -3.10699 -0.00009 0.00086 0.00803 0.00887 -3.09812 D16 1.03686 0.00000 0.00126 0.01192 0.01315 1.05002 D17 3.12326 0.00043 0.00039 0.01329 0.01369 3.13695 D18 1.11723 0.00000 -0.00084 0.00892 0.00808 1.12531 D19 -1.02210 0.00009 -0.00045 0.01281 0.01236 -1.00974 D20 -3.11718 -0.00066 -0.00441 -0.00839 -0.01279 -3.12997 D21 -0.00313 0.00003 0.00194 -0.00055 0.00139 -0.00174 D22 -0.98108 -0.00065 -0.00754 -0.00744 -0.01498 -0.99605 D23 2.13297 0.00003 -0.00119 0.00040 -0.00080 2.13218 D24 1.01669 0.00018 -0.00308 -0.00308 -0.00615 1.01054 D25 -2.15244 0.00086 0.00327 0.00476 0.00803 -2.14441 D26 0.01869 -0.00042 -0.00228 -0.00897 -0.01126 0.00742 D27 -3.12307 -0.00059 -0.00653 -0.00119 -0.00773 -3.13080 D28 3.13164 0.00029 0.00430 -0.00084 0.00347 3.13511 D29 -0.01011 0.00012 0.00006 0.00694 0.00700 -0.00311 Item Value Threshold Converged? Maximum Force 0.001844 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.074675 0.001800 NO RMS Displacement 0.020736 0.001200 NO Predicted change in Energy=-5.325465D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.710635 -0.972268 0.916396 2 1 0 2.393934 -1.234556 1.909333 3 1 0 3.650252 -1.378198 0.593156 4 6 0 1.985214 -0.193983 0.141622 5 1 0 2.331311 0.046524 -0.849337 6 6 0 0.646144 0.389297 0.523255 7 1 0 0.441052 0.189984 1.568419 8 1 0 0.667798 1.466554 0.386071 9 6 0 -0.476927 -0.206115 -0.350514 10 1 0 -0.489614 -1.284042 -0.211903 11 1 0 -0.241295 -0.040430 -1.399652 12 6 0 -1.861805 0.338709 -0.079380 13 1 0 -2.637313 -0.093788 -0.688502 14 6 0 -2.186277 1.250084 0.813187 15 1 0 -1.464730 1.716448 1.455671 16 1 0 -3.203794 1.567812 0.939636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074718 0.000000 3 H 1.073379 1.825182 0.000000 4 C 1.316145 2.091565 2.092511 0.000000 5 H 2.073556 3.042260 2.418724 1.076860 0.000000 6 C 2.504104 2.759144 3.486199 1.509624 2.200293 7 H 2.631914 2.441164 3.702607 2.137198 3.072328 8 H 3.225256 3.549065 4.126806 2.133711 2.511969 9 C 3.514626 3.795581 4.392937 2.510872 2.863363 10 H 3.407617 3.580075 4.218469 2.727266 3.183449 11 H 3.866043 4.395423 4.572203 2.712276 2.632244 12 C 4.859777 4.953933 5.812301 3.890007 4.273222 13 H 5.652254 5.776118 6.544145 4.697542 4.973206 14 C 5.378591 5.324781 6.404791 4.465161 4.961969 15 H 4.995366 4.878885 6.040182 4.156751 4.744642 16 H 6.436848 6.334677 7.468398 5.537739 6.012664 6 7 8 9 10 6 C 0.000000 7 H 1.083584 0.000000 8 H 1.086173 1.754705 0.000000 9 C 1.542490 2.163766 2.156565 0.000000 10 H 2.151852 2.491674 3.043510 1.086877 0.000000 11 H 2.160969 3.054199 2.507240 1.087963 1.737522 12 C 2.579833 2.835579 2.808481 1.512691 2.129270 13 H 3.533103 3.827604 3.809611 2.189549 2.501292 14 C 2.974495 2.932071 2.893964 2.529148 3.217339 15 H 2.662052 2.444342 2.398785 2.816791 3.568557 16 H 4.047752 3.946984 3.912277 3.499588 4.101938 11 12 13 14 15 11 H 0.000000 12 C 2.124363 0.000000 13 H 2.499897 1.076800 0.000000 14 C 3.216370 1.316267 2.065065 0.000000 15 H 3.568793 2.100527 3.041280 1.072805 0.000000 16 H 4.103062 2.085671 2.394296 1.073445 1.820090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.806898 -0.247822 -0.404356 2 1 0 2.644120 -0.923670 -1.223960 3 1 0 3.806408 0.125015 -0.285536 4 6 0 1.832733 0.100628 0.409169 5 1 0 2.030290 0.782460 1.218923 6 6 0 0.402368 -0.365782 0.284741 7 1 0 0.328797 -1.131259 -0.478663 8 1 0 0.079732 -0.800340 1.226462 9 6 0 -0.526843 0.813479 -0.069081 10 1 0 -0.195413 1.246116 -1.009443 11 1 0 -0.414055 1.595919 0.678401 12 6 0 -1.994918 0.466205 -0.180399 13 1 0 -2.630238 1.296307 -0.438852 14 6 0 -2.536188 -0.721281 -0.008748 15 1 0 -1.960722 -1.590788 0.243656 16 1 0 -3.593223 -0.872327 -0.118950 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5366336 1.5453527 1.4568386 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 215.4880152821 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 -0.011719 0.000087 0.000918 Ang= -1.35 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=4722622. 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) = -231.690951824 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 -0.000039798 0.000156605 0.000006907 2 1 0.000143602 -0.000048783 -0.000029608 3 1 0.000008506 0.000105798 -0.000001615 4 6 0.000011252 -0.000595698 0.000148862 5 1 0.000131263 0.000103811 0.000064692 6 6 0.000597766 0.000833555 -0.000534802 7 1 -0.000159072 -0.000136716 0.000059747 8 1 -0.000000326 -0.000180974 0.000133847 9 6 -0.000513923 -0.000894495 -0.001265967 10 1 -0.000281610 0.000187247 0.000524523 11 1 0.000352706 0.000562393 0.000196171 12 6 0.000041560 -0.000767682 0.000976848 13 1 0.000091735 0.000270849 -0.000245590 14 6 -0.000280147 0.000234043 0.000210786 15 1 -0.000155579 0.000005894 -0.000080608 16 1 0.000052063 0.000164152 -0.000164194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265967 RMS 0.000392508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706865 RMS 0.000227491 Search for a local minimum. Step number 9 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 6 7 8 9 DE= -6.49D-05 DEPred=-5.33D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 7.8079D-01 3.0173D-01 Trust test= 1.22D+00 RLast= 1.01D-01 DXMaxT set to 4.64D-01 ITU= 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00197 0.00240 0.00640 0.01724 0.02316 Eigenvalues --- 0.03158 0.03202 0.03247 0.03498 0.03793 Eigenvalues --- 0.04464 0.05144 0.05720 0.08704 0.09702 Eigenvalues --- 0.12627 0.14178 0.16001 0.16004 0.16062 Eigenvalues --- 0.16149 0.16192 0.16560 0.21025 0.22295 Eigenvalues --- 0.23043 0.24524 0.27454 0.34172 0.35059 Eigenvalues --- 0.35354 0.35440 0.35578 0.36282 0.36398 Eigenvalues --- 0.36652 0.36768 0.36808 0.36898 0.39823 Eigenvalues --- 0.63028 0.64019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-8.46563042D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34920 -0.42342 0.07422 Iteration 1 RMS(Cart)= 0.00663690 RMS(Int)= 0.00002528 Iteration 2 RMS(Cart)= 0.00003349 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03092 -0.00006 0.00002 -0.00008 -0.00006 2.03087 R2 2.02839 -0.00003 -0.00015 0.00006 -0.00009 2.02830 R3 2.48715 -0.00008 0.00005 -0.00025 -0.00020 2.48695 R4 2.03497 0.00001 0.00000 0.00011 0.00010 2.03507 R5 2.85278 0.00029 -0.00031 0.00019 -0.00012 2.85266 R6 2.04768 0.00011 -0.00013 0.00048 0.00034 2.04802 R7 2.05257 -0.00020 -0.00023 -0.00046 -0.00069 2.05188 R8 2.91488 0.00051 0.00206 0.00033 0.00240 2.91728 R9 2.05390 -0.00012 -0.00004 -0.00047 -0.00052 2.05338 R10 2.05595 -0.00003 -0.00009 -0.00012 -0.00021 2.05574 R11 2.85857 0.00032 -0.00012 0.00062 0.00051 2.85908 R12 2.03486 -0.00004 -0.00005 0.00003 -0.00002 2.03484 R13 2.48738 0.00035 0.00019 0.00008 0.00027 2.48765 R14 2.02731 -0.00015 -0.00009 -0.00016 -0.00025 2.02706 R15 2.02852 -0.00002 0.00002 -0.00005 -0.00003 2.02848 A1 2.03073 -0.00006 0.00003 -0.00017 -0.00014 2.03059 A2 2.12442 0.00023 0.00001 0.00095 0.00096 2.12538 A3 2.12803 -0.00016 -0.00004 -0.00078 -0.00082 2.12721 A4 2.09052 -0.00024 -0.00008 -0.00048 -0.00056 2.08995 A5 2.17555 0.00036 0.00036 0.00030 0.00065 2.17621 A6 2.01687 -0.00011 -0.00022 0.00022 0.00000 2.01687 A7 1.91841 -0.00009 0.00007 0.00013 0.00021 1.91862 A8 1.91091 -0.00013 0.00130 -0.00079 0.00052 1.91142 A9 1.93209 0.00049 -0.00109 0.00146 0.00038 1.93247 A10 1.88391 0.00007 0.00029 0.00015 0.00044 1.88435 A11 1.91513 -0.00030 -0.00102 -0.00052 -0.00153 1.91360 A12 1.90266 -0.00005 0.00048 -0.00047 0.00000 1.90266 A13 1.89556 0.00002 -0.00023 -0.00089 -0.00111 1.89445 A14 1.90686 -0.00055 -0.00159 -0.00144 -0.00303 1.90383 A15 2.01087 0.00026 0.00024 -0.00086 -0.00062 2.01025 A16 1.85099 0.00040 0.00232 0.00297 0.00530 1.85629 A17 1.90039 -0.00031 -0.00026 -0.00060 -0.00086 1.89953 A18 1.89260 0.00020 -0.00028 0.00116 0.00087 1.89347 A19 1.99686 -0.00037 -0.00062 -0.00086 -0.00150 1.99536 A20 2.21006 0.00071 0.00068 0.00178 0.00244 2.21250 A21 2.07619 -0.00033 0.00001 -0.00085 -0.00086 2.07533 A22 2.14278 0.00011 0.00015 0.00029 0.00043 2.14321 A23 2.11588 -0.00006 -0.00006 -0.00023 -0.00030 2.11558 A24 2.02452 -0.00006 -0.00009 -0.00004 -0.00013 2.02439 D1 -3.13855 -0.00011 -0.00181 -0.00113 -0.00294 -3.14149 D2 -0.02193 0.00008 0.00090 0.00090 0.00180 -0.02012 D3 0.00488 -0.00002 -0.00226 0.00076 -0.00149 0.00339 D4 3.12150 0.00017 0.00046 0.00280 0.00325 3.12475 D5 0.13945 -0.00014 0.00736 -0.02054 -0.01318 0.12627 D6 2.20605 -0.00018 0.00855 -0.02076 -0.01221 2.19384 D7 -1.97907 -0.00002 0.00929 -0.02093 -0.01164 -1.99071 D8 -3.02617 0.00004 0.00997 -0.01859 -0.00862 -3.03479 D9 -0.95957 -0.00001 0.01116 -0.01881 -0.00765 -0.96722 D10 1.13849 0.00015 0.01191 -0.01899 -0.00708 1.13141 D11 1.03397 0.00010 0.00348 -0.00388 -0.00041 1.03356 D12 -0.97767 -0.00009 0.00169 -0.00616 -0.00446 -0.98213 D13 -3.11272 -0.00011 0.00313 -0.00595 -0.00282 -3.11553 D14 -1.08649 0.00009 0.00476 -0.00466 0.00011 -1.08638 D15 -3.09812 -0.00010 0.00298 -0.00693 -0.00395 -3.10207 D16 1.05002 -0.00011 0.00442 -0.00672 -0.00230 1.04771 D17 3.13695 0.00021 0.00472 -0.00425 0.00047 3.13741 D18 1.12531 0.00002 0.00294 -0.00653 -0.00359 1.12172 D19 -1.00974 0.00000 0.00438 -0.00632 -0.00194 -1.01168 D20 -3.12997 -0.00030 -0.00385 -0.00638 -0.01023 -3.14020 D21 -0.00174 0.00001 0.00022 -0.00010 0.00012 -0.00162 D22 -0.99605 -0.00033 -0.00418 -0.00860 -0.01278 -1.00884 D23 2.13218 -0.00002 -0.00011 -0.00232 -0.00244 2.12974 D24 1.01054 0.00008 -0.00172 -0.00479 -0.00651 1.00403 D25 -2.14441 0.00039 0.00235 0.00149 0.00384 -2.14058 D26 0.00742 -0.00013 -0.00362 -0.00159 -0.00520 0.00222 D27 -3.13080 -0.00037 -0.00179 -0.00816 -0.00995 -3.14075 D28 3.13511 0.00019 0.00061 0.00495 0.00556 3.14067 D29 -0.00311 -0.00004 0.00244 -0.00162 0.00082 -0.00229 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.021337 0.001800 NO RMS Displacement 0.006635 0.001200 NO Predicted change in Energy=-1.358857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.714419 -0.969321 0.918848 2 1 0 2.402918 -1.224320 1.915290 3 1 0 3.654217 -1.374427 0.595262 4 6 0 1.984383 -0.199414 0.140229 5 1 0 2.328024 0.035234 -0.853046 6 6 0 0.646462 0.386351 0.521829 7 1 0 0.439831 0.185727 1.566627 8 1 0 0.669939 1.463359 0.385884 9 6 0 -0.478935 -0.206602 -0.352857 10 1 0 -0.492837 -1.284250 -0.214339 11 1 0 -0.242464 -0.035434 -1.400808 12 6 0 -1.863033 0.339090 -0.078017 13 1 0 -2.637411 -0.084725 -0.694616 14 6 0 -2.188179 1.248443 0.816573 15 1 0 -1.468085 1.710672 1.463438 16 1 0 -3.204663 1.571653 0.937162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074688 0.000000 3 H 1.073331 1.825036 0.000000 4 C 1.316038 2.091996 2.091903 0.000000 5 H 2.073171 3.042330 2.417339 1.076914 0.000000 6 C 2.504379 2.760640 3.486018 1.509560 2.200276 7 H 2.632015 2.442030 3.702689 2.137425 3.072904 8 H 3.222092 3.544844 4.123443 2.133757 2.514703 9 C 3.520864 3.805958 4.398373 2.512195 2.861414 10 H 3.416107 3.595039 4.226303 2.727491 3.179031 11 H 3.872481 4.405452 4.578354 2.713030 2.629153 12 C 4.864026 4.961438 5.816313 3.891045 4.272933 13 H 5.659316 5.789231 6.550702 4.697989 4.969409 14 C 5.381859 5.329157 6.407965 4.468110 4.965440 15 H 4.997227 4.878833 6.042312 4.161591 4.752224 16 H 6.441460 6.341858 7.472651 5.540575 6.014653 6 7 8 9 10 6 C 0.000000 7 H 1.083766 0.000000 8 H 1.085807 1.754835 0.000000 9 C 1.543758 2.163902 2.157411 0.000000 10 H 2.151942 2.490490 3.043299 1.086603 0.000000 11 H 2.159775 3.052886 2.504222 1.087851 1.740672 12 C 2.580623 2.834000 2.809828 1.512959 2.128675 13 H 3.533479 3.828287 3.808229 2.188760 2.503742 14 C 2.977460 2.932300 2.898366 2.531055 3.217375 15 H 2.666788 2.444636 2.406955 2.820157 3.568698 16 H 4.050753 3.949601 3.915121 3.500847 4.103186 11 12 13 14 15 11 H 0.000000 12 C 2.125156 0.000000 13 H 2.497380 1.076789 0.000000 14 C 3.217286 1.316409 2.064664 0.000000 15 H 3.571405 2.100786 3.041047 1.072672 0.000000 16 H 4.101640 2.085610 2.393337 1.073427 1.819889 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.809601 -0.254029 -0.400439 2 1 0 2.649631 -0.942368 -1.210101 3 1 0 3.808955 0.119627 -0.283339 4 6 0 1.833572 0.107412 0.404971 5 1 0 2.030543 0.799628 1.206083 6 6 0 0.403591 -0.361440 0.286213 7 1 0 0.328925 -1.130608 -0.473625 8 1 0 0.083157 -0.791229 1.230449 9 6 0 -0.528983 0.815165 -0.073086 10 1 0 -0.199121 1.241980 -1.016339 11 1 0 -0.417023 1.598477 0.673444 12 6 0 -1.996332 0.463182 -0.182814 13 1 0 -2.633943 1.293380 -0.435199 14 6 0 -2.537201 -0.723941 -0.006369 15 1 0 -1.961331 -1.593203 0.245390 16 1 0 -3.595285 -0.873778 -0.107617 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5375431 1.5436177 1.4543784 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 215.4202913384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003333 -0.000003 -0.000172 Ang= 0.38 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=4722622. 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) = -231.690968091 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000086320 0.000088877 0.000043834 2 1 0.000045478 -0.000069804 -0.000064034 3 1 0.000039348 0.000023618 0.000007801 4 6 0.000043289 -0.000197602 0.000184467 5 1 0.000037238 0.000017030 0.000031879 6 6 -0.000046878 0.000135769 -0.000416074 7 1 0.000011301 -0.000028137 0.000002961 8 1 -0.000004794 0.000054015 0.000072725 9 6 -0.000030616 -0.000206516 -0.000070103 10 1 -0.000123434 0.000012591 0.000059452 11 1 -0.000000204 0.000115755 0.000099686 12 6 0.000031631 -0.000070558 0.000102628 13 1 -0.000026020 0.000039008 -0.000033168 14 6 -0.000024621 0.000163076 -0.000074988 15 1 -0.000037013 -0.000025419 0.000027458 16 1 -0.000001024 -0.000051704 0.000025475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416074 RMS 0.000097950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432520 RMS 0.000093591 Search for a local minimum. Step number 10 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 6 7 8 9 10 DE= -1.63D-05 DEPred=-1.36D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-02 DXNew= 7.8079D-01 1.0745D-01 Trust test= 1.20D+00 RLast= 3.58D-02 DXMaxT set to 4.64D-01 ITU= 1 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00183 0.00240 0.00636 0.01760 0.02165 Eigenvalues --- 0.03181 0.03202 0.03240 0.03619 0.03832 Eigenvalues --- 0.04428 0.04999 0.05549 0.09011 0.09821 Eigenvalues --- 0.12637 0.13820 0.16002 0.16007 0.16050 Eigenvalues --- 0.16078 0.16187 0.16417 0.21118 0.22452 Eigenvalues --- 0.22960 0.24540 0.26207 0.33887 0.34985 Eigenvalues --- 0.35426 0.35484 0.35564 0.36123 0.36405 Eigenvalues --- 0.36633 0.36671 0.36806 0.36843 0.38111 Eigenvalues --- 0.63124 0.63786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.43496285D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13904 0.03837 -0.39592 0.21850 Iteration 1 RMS(Cart)= 0.00498927 RMS(Int)= 0.00001132 Iteration 2 RMS(Cart)= 0.00001297 RMS(Int)= 0.00000812 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00006 -0.00004 -0.00013 -0.00017 2.03069 R2 2.02830 0.00002 -0.00010 0.00020 0.00010 2.02840 R3 2.48695 0.00006 -0.00001 0.00005 0.00004 2.48699 R4 2.03507 -0.00001 -0.00004 0.00005 0.00000 2.03508 R5 2.85266 0.00023 0.00105 -0.00042 0.00063 2.85329 R6 2.04802 0.00001 0.00024 -0.00013 0.00011 2.04813 R7 2.05188 0.00004 -0.00018 0.00032 0.00014 2.05202 R8 2.91728 0.00009 0.00026 -0.00027 -0.00002 2.91726 R9 2.05338 0.00000 0.00012 -0.00019 -0.00007 2.05331 R10 2.05574 -0.00008 -0.00002 -0.00022 -0.00024 2.05550 R11 2.85908 0.00008 0.00004 0.00019 0.00023 2.85931 R12 2.03484 0.00002 -0.00006 0.00015 0.00009 2.03493 R13 2.48765 0.00006 0.00020 -0.00017 0.00003 2.48768 R14 2.02706 -0.00002 -0.00008 0.00004 -0.00003 2.02702 R15 2.02848 -0.00001 0.00001 -0.00005 -0.00004 2.02844 A1 2.03059 -0.00005 -0.00022 -0.00009 -0.00031 2.03028 A2 2.12538 0.00009 0.00086 -0.00012 0.00074 2.12612 A3 2.12721 -0.00005 -0.00064 0.00021 -0.00043 2.12678 A4 2.08995 -0.00017 -0.00061 -0.00016 -0.00078 2.08917 A5 2.17621 0.00028 0.00068 0.00053 0.00120 2.17741 A6 2.01687 -0.00011 0.00000 -0.00036 -0.00036 2.01650 A7 1.91862 -0.00015 -0.00090 -0.00003 -0.00089 1.91772 A8 1.91142 -0.00012 -0.00111 0.00065 -0.00045 1.91098 A9 1.93247 0.00043 0.00233 0.00013 0.00246 1.93493 A10 1.88435 0.00004 -0.00056 -0.00006 -0.00060 1.88375 A11 1.91360 -0.00013 -0.00013 -0.00041 -0.00053 1.91307 A12 1.90266 -0.00008 0.00025 -0.00029 -0.00006 1.90261 A13 1.89445 0.00008 0.00083 0.00010 0.00093 1.89538 A14 1.90383 -0.00008 -0.00074 0.00013 -0.00061 1.90322 A15 2.01025 0.00002 -0.00013 -0.00038 -0.00051 2.00974 A16 1.85629 0.00006 0.00083 0.00048 0.00132 1.85762 A17 1.89953 -0.00008 -0.00060 0.00019 -0.00040 1.89913 A18 1.89347 0.00000 -0.00012 -0.00045 -0.00057 1.89290 A19 1.99536 -0.00004 -0.00051 0.00024 -0.00027 1.99509 A20 2.21250 0.00014 0.00076 -0.00001 0.00075 2.21325 A21 2.07533 -0.00009 -0.00027 -0.00023 -0.00049 2.07484 A22 2.14321 0.00004 0.00011 0.00019 0.00030 2.14351 A23 2.11558 -0.00004 0.00001 -0.00031 -0.00029 2.11528 A24 2.02439 -0.00001 -0.00013 0.00012 0.00000 2.02439 D1 -3.14149 0.00001 0.00011 -0.00026 -0.00015 3.14155 D2 -0.02012 0.00009 0.00373 0.00028 0.00401 -0.01612 D3 0.00339 0.00000 -0.00091 0.00047 -0.00044 0.00295 D4 3.12475 0.00007 0.00270 0.00102 0.00372 3.12847 D5 0.12627 0.00000 -0.00448 -0.00313 -0.00760 0.11866 D6 2.19384 -0.00011 -0.00629 -0.00283 -0.00915 2.18469 D7 -1.99071 -0.00001 -0.00527 -0.00269 -0.00795 -1.99866 D8 -3.03479 0.00007 -0.00101 -0.00261 -0.00361 -3.03840 D9 -0.96722 -0.00004 -0.00282 -0.00231 -0.00515 -0.97237 D10 1.13141 0.00006 -0.00179 -0.00217 -0.00395 1.12746 D11 1.03356 0.00002 0.00210 0.00126 0.00335 1.03690 D12 -0.98213 -0.00006 0.00104 0.00056 0.00160 -0.98054 D13 -3.11553 -0.00001 0.00187 0.00132 0.00318 -3.11235 D14 -1.08638 0.00002 0.00172 0.00148 0.00322 -1.08316 D15 -3.10207 -0.00006 0.00067 0.00078 0.00147 -3.10060 D16 1.04771 -0.00001 0.00150 0.00155 0.00305 1.05077 D17 3.13741 0.00009 0.00233 0.00196 0.00429 -3.14148 D18 1.12172 0.00001 0.00128 0.00126 0.00254 1.12426 D19 -1.01168 0.00007 0.00211 0.00203 0.00413 -1.00755 D20 -3.14020 -0.00007 -0.00189 -0.00042 -0.00231 3.14067 D21 -0.00162 -0.00004 -0.00053 -0.00076 -0.00129 -0.00291 D22 -1.00884 -0.00001 -0.00135 -0.00041 -0.00176 -1.01060 D23 2.12974 0.00002 0.00001 -0.00074 -0.00073 2.12901 D24 1.00403 0.00002 -0.00074 0.00003 -0.00071 1.00332 D25 -2.14058 0.00005 0.00062 -0.00031 0.00031 -2.14026 D26 0.00222 -0.00005 -0.00179 0.00043 -0.00136 0.00086 D27 -3.14075 0.00003 -0.00008 0.00063 0.00055 -3.14020 D28 3.14067 -0.00002 -0.00037 0.00008 -0.00029 3.14038 D29 -0.00229 0.00006 0.00133 0.00028 0.00161 -0.00068 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.014257 0.001800 NO RMS Displacement 0.004988 0.001200 NO Predicted change in Energy=-2.258654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718949 -0.966366 0.920216 2 1 0 2.410145 -1.221297 1.917416 3 1 0 3.660723 -1.366883 0.596484 4 6 0 1.984110 -0.202352 0.140276 5 1 0 2.326619 0.031670 -0.853539 6 6 0 0.644953 0.381628 0.521599 7 1 0 0.438279 0.178539 1.565973 8 1 0 0.668515 1.459107 0.388855 9 6 0 -0.481471 -0.208384 -0.353739 10 1 0 -0.499125 -1.286012 -0.215788 11 1 0 -0.244213 -0.036086 -1.401196 12 6 0 -1.864129 0.341383 -0.079096 13 1 0 -2.639123 -0.078648 -0.697595 14 6 0 -2.187947 1.250563 0.816174 15 1 0 -1.467840 1.709405 1.465401 16 1 0 -3.203859 1.575768 0.936019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073384 1.824829 0.000000 4 C 1.316059 2.092362 2.091719 0.000000 5 H 2.072729 3.042219 2.416268 1.076916 0.000000 6 C 2.505483 2.762893 3.486799 1.509894 2.200335 7 H 2.632350 2.443626 3.703023 2.137120 3.072692 8 H 3.220177 3.543210 4.120999 2.133782 2.516034 9 C 3.527065 3.813867 4.404863 2.514593 2.862306 10 H 3.427635 3.608129 4.239181 2.732683 3.182426 11 H 3.877461 4.411749 4.583697 2.714628 2.629391 12 C 4.869645 4.969653 5.822248 3.892649 4.272944 13 H 5.666947 5.799917 6.559135 4.700172 4.969414 14 C 5.385465 5.335286 6.411414 4.469213 4.965375 15 H 4.998618 4.881813 6.043237 4.162538 4.752914 16 H 6.445336 6.348524 7.476427 5.541655 6.014394 6 7 8 9 10 6 C 0.000000 7 H 1.083825 0.000000 8 H 1.085881 1.754557 0.000000 9 C 1.543749 2.163549 2.157415 0.000000 10 H 2.152598 2.489640 3.043790 1.086565 0.000000 11 H 2.159223 3.052205 2.504587 1.087725 1.741404 12 C 2.580300 2.834406 2.807592 1.513082 2.128459 13 H 3.533192 3.828876 3.805987 2.188728 2.503889 14 C 2.977775 2.934025 2.895768 2.531656 3.217341 15 H 2.667892 2.446825 2.405330 2.821366 3.568939 16 H 4.051057 3.951489 3.912580 3.501152 4.102686 11 12 13 14 15 11 H 0.000000 12 C 2.124749 0.000000 13 H 2.496489 1.076839 0.000000 14 C 3.217188 1.316425 2.064427 0.000000 15 H 3.572307 2.100953 3.040985 1.072654 0.000000 16 H 4.101237 2.085435 2.392637 1.073405 1.819854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.813283 -0.256603 -0.396263 2 1 0 2.656430 -0.947251 -1.204446 3 1 0 3.812857 0.115333 -0.275151 4 6 0 1.834087 0.110210 0.402884 5 1 0 2.029612 0.804658 1.202421 6 6 0 0.403740 -0.358279 0.282859 7 1 0 0.330342 -1.127037 -0.477602 8 1 0 0.083430 -0.789778 1.226441 9 6 0 -0.531282 0.816490 -0.076046 10 1 0 -0.205024 1.242934 -1.020676 11 1 0 -0.419470 1.599918 0.670201 12 6 0 -1.998338 0.461541 -0.181756 13 1 0 -2.638187 1.290816 -0.431709 14 6 0 -2.537285 -0.726235 -0.003715 15 1 0 -1.959826 -1.595135 0.245564 16 1 0 -3.595390 -0.877202 -0.102814 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5516013 1.5418629 1.4520782 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 215.3688785938 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001080 0.000043 -0.000242 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970517 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018081 0.000024481 -0.000016609 2 1 -0.000005317 -0.000011594 0.000004275 3 1 -0.000015705 -0.000004900 -0.000004015 4 6 -0.000035961 0.000037096 0.000060708 5 1 0.000000575 -0.000003269 -0.000013797 6 6 0.000014423 -0.000050736 -0.000040323 7 1 -0.000002573 0.000011337 0.000014858 8 1 0.000026277 -0.000001913 -0.000002951 9 6 0.000053937 0.000021346 0.000000436 10 1 -0.000015352 0.000004453 -0.000011337 11 1 -0.000006966 -0.000020271 -0.000008783 12 6 -0.000023328 -0.000022916 -0.000008423 13 1 0.000000192 0.000002936 0.000001626 14 6 0.000004549 0.000006397 0.000028040 15 1 -0.000007987 -0.000000312 0.000000918 16 1 -0.000004846 0.000007865 -0.000004621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060708 RMS 0.000020489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057883 RMS 0.000012545 Search for a local minimum. Step number 11 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 6 7 8 9 10 11 DE= -2.43D-06 DEPred=-2.26D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 7.8079D-01 6.0730D-02 Trust test= 1.07D+00 RLast= 2.02D-02 DXMaxT set to 4.64D-01 ITU= 1 1 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00186 0.00253 0.00622 0.01782 0.02207 Eigenvalues --- 0.03143 0.03180 0.03247 0.03618 0.04027 Eigenvalues --- 0.04525 0.05015 0.05525 0.08833 0.09813 Eigenvalues --- 0.12645 0.13588 0.15852 0.16007 0.16020 Eigenvalues --- 0.16074 0.16196 0.16403 0.20489 0.21162 Eigenvalues --- 0.22675 0.24518 0.26142 0.34542 0.34943 Eigenvalues --- 0.35365 0.35540 0.35688 0.36075 0.36408 Eigenvalues --- 0.36666 0.36804 0.36838 0.36957 0.37822 Eigenvalues --- 0.63233 0.63648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.70661467D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81940 0.21762 -0.01384 -0.06348 0.04030 Iteration 1 RMS(Cart)= 0.00070525 RMS(Int)= 0.00000153 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 0.00001 0.00002 -0.00001 0.00001 2.03071 R2 2.02840 -0.00001 -0.00003 0.00001 -0.00002 2.02838 R3 2.48699 -0.00002 -0.00001 0.00000 -0.00002 2.48697 R4 2.03508 0.00001 -0.00001 0.00003 0.00003 2.03510 R5 2.85329 -0.00006 0.00010 -0.00023 -0.00013 2.85316 R6 2.04813 0.00001 0.00003 -0.00001 0.00003 2.04816 R7 2.05202 0.00000 -0.00006 0.00007 0.00001 2.05203 R8 2.91726 0.00000 0.00001 -0.00002 -0.00001 2.91725 R9 2.05331 -0.00001 0.00003 -0.00004 -0.00001 2.05330 R10 2.05550 0.00000 0.00004 -0.00003 0.00001 2.05551 R11 2.85931 0.00003 -0.00003 0.00009 0.00007 2.85938 R12 2.03493 0.00000 -0.00003 0.00002 0.00000 2.03493 R13 2.48768 0.00003 0.00003 0.00001 0.00004 2.48772 R14 2.02702 0.00000 -0.00001 0.00000 -0.00001 2.02701 R15 2.02844 0.00001 0.00001 0.00001 0.00001 2.02845 A1 2.03028 0.00000 0.00001 -0.00002 0.00000 2.03028 A2 2.12612 0.00001 0.00004 0.00000 0.00004 2.12616 A3 2.12678 -0.00001 -0.00005 0.00002 -0.00003 2.12675 A4 2.08917 -0.00001 0.00002 -0.00008 -0.00006 2.08911 A5 2.17741 0.00002 -0.00009 0.00021 0.00012 2.17752 A6 2.01650 -0.00001 0.00007 -0.00013 -0.00005 2.01645 A7 1.91772 0.00000 -0.00002 0.00003 0.00002 1.91774 A8 1.91098 -0.00003 -0.00017 -0.00003 -0.00021 1.91077 A9 1.93493 0.00002 0.00005 0.00008 0.00013 1.93506 A10 1.88375 0.00000 -0.00001 -0.00006 -0.00006 1.88368 A11 1.91307 0.00000 0.00009 -0.00005 0.00004 1.91310 A12 1.90261 0.00001 0.00004 0.00003 0.00007 1.90268 A13 1.89538 0.00002 -0.00001 0.00012 0.00011 1.89549 A14 1.90322 0.00001 -0.00001 0.00013 0.00012 1.90334 A15 2.00974 0.00000 0.00005 -0.00005 0.00000 2.00974 A16 1.85762 -0.00001 -0.00010 0.00000 -0.00010 1.85752 A17 1.89913 -0.00002 -0.00004 -0.00017 -0.00021 1.89892 A18 1.89290 0.00000 0.00010 -0.00004 0.00006 1.89296 A19 1.99509 0.00000 -0.00005 0.00004 -0.00001 1.99509 A20 2.21325 0.00001 0.00001 0.00001 0.00003 2.21328 A21 2.07484 -0.00001 0.00003 -0.00005 -0.00002 2.07482 A22 2.14351 0.00001 -0.00003 0.00008 0.00005 2.14356 A23 2.11528 0.00000 0.00006 -0.00008 -0.00003 2.11526 A24 2.02439 0.00000 -0.00002 0.00000 -0.00002 2.02437 D1 3.14155 0.00001 0.00008 0.00029 0.00037 -3.14127 D2 -0.01612 0.00001 -0.00001 0.00016 0.00015 -0.01596 D3 0.00295 -0.00001 -0.00004 -0.00009 -0.00013 0.00282 D4 3.12847 -0.00001 -0.00013 -0.00022 -0.00034 3.12813 D5 0.11866 0.00001 0.00012 0.00054 0.00066 0.11933 D6 2.18469 0.00000 0.00002 0.00046 0.00047 2.18517 D7 -1.99866 0.00000 -0.00002 0.00053 0.00052 -1.99815 D8 -3.03840 0.00001 0.00004 0.00042 0.00046 -3.03794 D9 -0.97237 -0.00001 -0.00007 0.00034 0.00027 -0.97210 D10 1.12746 0.00000 -0.00010 0.00041 0.00031 1.12777 D11 1.03690 0.00001 -0.00031 -0.00041 -0.00073 1.03618 D12 -0.98054 0.00001 -0.00018 -0.00055 -0.00074 -0.98128 D13 -3.11235 0.00000 -0.00034 -0.00057 -0.00091 -3.11327 D14 -1.08316 0.00000 -0.00040 -0.00047 -0.00087 -1.08403 D15 -3.10060 0.00000 -0.00027 -0.00061 -0.00087 -3.10148 D16 1.05077 -0.00001 -0.00043 -0.00062 -0.00105 1.04972 D17 -3.14148 0.00000 -0.00047 -0.00039 -0.00086 3.14085 D18 1.12426 -0.00001 -0.00034 -0.00052 -0.00086 1.12340 D19 -1.00755 -0.00002 -0.00050 -0.00054 -0.00104 -1.00859 D20 3.14067 0.00000 0.00007 -0.00052 -0.00045 3.14023 D21 -0.00291 0.00000 0.00012 -0.00049 -0.00036 -0.00327 D22 -1.01060 0.00000 0.00007 -0.00052 -0.00046 -1.01105 D23 2.12901 0.00000 0.00011 -0.00049 -0.00038 2.12863 D24 1.00332 -0.00001 -0.00002 -0.00063 -0.00065 1.00266 D25 -2.14026 -0.00001 0.00003 -0.00060 -0.00057 -2.14084 D26 0.00086 0.00000 -0.00004 -0.00006 -0.00009 0.00077 D27 -3.14020 -0.00001 -0.00015 -0.00005 -0.00020 -3.14040 D28 3.14038 0.00000 0.00001 -0.00002 -0.00001 3.14037 D29 -0.00068 -0.00001 -0.00010 -0.00001 -0.00012 -0.00080 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002461 0.001800 NO RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-5.717278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718650 -0.966430 0.920552 2 1 0 2.409466 -1.221311 1.917656 3 1 0 3.660249 -1.367462 0.596989 4 6 0 1.984236 -0.202312 0.140329 5 1 0 2.327052 0.031315 -0.853488 6 6 0 0.645173 0.382111 0.521040 7 1 0 0.438328 0.179841 1.565553 8 1 0 0.669175 1.459499 0.387602 9 6 0 -0.481332 -0.208129 -0.354027 10 1 0 -0.498888 -1.285755 -0.216077 11 1 0 -0.244427 -0.035920 -1.401583 12 6 0 -1.864092 0.341277 -0.078971 13 1 0 -2.639071 -0.078602 -0.697587 14 6 0 -2.188003 1.250049 0.816708 15 1 0 -1.467970 1.708752 1.466108 16 1 0 -3.203957 1.575110 0.936653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074604 0.000000 3 H 1.073373 1.824823 0.000000 4 C 1.316050 2.092383 2.091682 0.000000 5 H 2.072695 3.042220 2.416170 1.076930 0.000000 6 C 2.505490 2.763010 3.486754 1.509827 2.200250 7 H 2.632458 2.443888 3.703112 2.137086 3.072637 8 H 3.220173 3.543503 4.120931 2.133576 2.515665 9 C 3.526962 3.813633 4.404677 2.514647 2.862484 10 H 3.427309 3.607699 4.238653 2.732540 3.182279 11 H 3.877884 4.411989 4.584080 2.715164 2.630101 12 C 4.869360 4.969054 5.821946 3.892712 4.273364 13 H 5.666727 5.799398 6.558851 4.700253 4.969785 14 C 5.385054 5.334457 6.411061 4.469275 4.965943 15 H 4.998202 4.880951 6.042938 4.162641 4.753579 16 H 6.444918 6.347666 7.476057 5.541724 6.014979 6 7 8 9 10 6 C 0.000000 7 H 1.083839 0.000000 8 H 1.085885 1.754532 0.000000 9 C 1.543742 2.163581 2.157467 0.000000 10 H 2.152671 2.490091 3.043882 1.086561 0.000000 11 H 2.159309 3.052311 2.504422 1.087729 1.741339 12 C 2.580328 2.834018 2.808122 1.513118 2.128335 13 H 3.533210 3.828706 3.806295 2.188755 2.503888 14 C 2.977856 2.933212 2.896803 2.531725 3.217150 15 H 2.668053 2.445697 2.406801 2.821485 3.568744 16 H 4.051146 3.950764 3.913563 3.501211 4.102527 11 12 13 14 15 11 H 0.000000 12 C 2.124828 0.000000 13 H 2.496348 1.076837 0.000000 14 C 3.217455 1.316445 2.064429 0.000000 15 H 3.572757 2.100992 3.041002 1.072649 0.000000 16 H 4.101412 2.085444 2.392614 1.073412 1.819844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812996 -0.257012 -0.396631 2 1 0 2.655706 -0.947971 -1.204473 3 1 0 3.812584 0.115117 -0.276327 4 6 0 1.834208 0.110356 0.402746 5 1 0 2.030202 0.805376 1.201690 6 6 0 0.403769 -0.357899 0.283754 7 1 0 0.329909 -1.127557 -0.475771 8 1 0 0.083925 -0.788325 1.227989 9 6 0 -0.531264 0.816582 -0.076036 10 1 0 -0.204974 1.242530 -1.020873 11 1 0 -0.419712 1.600560 0.669678 12 6 0 -1.998288 0.461423 -0.182002 13 1 0 -2.638191 1.290596 -0.432149 14 6 0 -2.537167 -0.726395 -0.003885 15 1 0 -1.959712 -1.595239 0.245577 16 1 0 -3.595268 -0.877416 -0.103018 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5473960 1.5419476 1.4521746 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 215.3684557838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000218 -0.000017 0.000004 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970560 A.U. after 8 cycles NFock= 8 Conv=0.19D-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 -0.000003544 -0.000009048 -0.000011991 2 1 0.000001030 0.000004554 0.000005102 3 1 -0.000000141 0.000004033 0.000000910 4 6 -0.000019242 0.000006710 0.000010813 5 1 0.000003455 0.000000934 -0.000004641 6 6 0.000009561 -0.000017634 -0.000004711 7 1 -0.000001695 0.000000989 0.000002831 8 1 -0.000005875 0.000001682 -0.000000666 9 6 0.000020946 0.000002445 0.000005688 10 1 0.000005898 -0.000002666 0.000000923 11 1 -0.000004555 -0.000005352 -0.000000001 12 6 -0.000008182 0.000016681 -0.000008211 13 1 0.000001460 0.000001116 0.000000397 14 6 0.000003160 -0.000004240 0.000004124 15 1 -0.000000215 0.000001515 -0.000002653 16 1 -0.000002060 -0.000001719 0.000002086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020946 RMS 0.000007064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019185 RMS 0.000004518 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= -4.31D-08 DEPred=-5.72D-08 R= 7.54D-01 Trust test= 7.54D-01 RLast= 3.23D-03 DXMaxT set to 4.64D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 0 0 Eigenvalues --- 0.00189 0.00301 0.00589 0.01810 0.02211 Eigenvalues --- 0.03152 0.03213 0.03490 0.03700 0.04177 Eigenvalues --- 0.04394 0.05061 0.05528 0.09193 0.09834 Eigenvalues --- 0.12716 0.14295 0.15750 0.15999 0.16016 Eigenvalues --- 0.16084 0.16240 0.16411 0.19949 0.21035 Eigenvalues --- 0.22691 0.24531 0.27163 0.33567 0.34745 Eigenvalues --- 0.35322 0.35538 0.35702 0.36086 0.36409 Eigenvalues --- 0.36484 0.36683 0.36808 0.36892 0.37959 Eigenvalues --- 0.63128 0.63828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.23195447D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87213 0.12512 0.00031 0.00058 0.00186 Iteration 1 RMS(Cart)= 0.00023691 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03071 0.00000 0.00000 0.00001 0.00001 2.03072 R2 2.02838 0.00000 0.00000 -0.00001 -0.00001 2.02837 R3 2.48697 0.00000 0.00000 -0.00001 -0.00001 2.48697 R4 2.03510 0.00001 0.00000 0.00002 0.00002 2.03512 R5 2.85316 -0.00002 0.00002 -0.00008 -0.00006 2.85310 R6 2.04816 0.00000 0.00000 0.00001 0.00001 2.04817 R7 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R8 2.91725 -0.00002 -0.00002 -0.00003 -0.00005 2.91720 R9 2.05330 0.00000 0.00000 0.00000 0.00001 2.05331 R10 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R11 2.85938 0.00001 -0.00001 0.00005 0.00004 2.85942 R12 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R13 2.48772 0.00000 -0.00001 0.00001 0.00001 2.48772 R14 2.02701 0.00000 0.00000 -0.00001 0.00000 2.02701 R15 2.02845 0.00000 0.00000 0.00001 0.00001 2.02846 A1 2.03028 0.00000 0.00000 0.00001 0.00001 2.03029 A2 2.12616 0.00000 -0.00001 0.00001 0.00000 2.12616 A3 2.12675 0.00000 0.00001 -0.00002 -0.00001 2.12674 A4 2.08911 0.00000 0.00001 -0.00004 -0.00003 2.08908 A5 2.17752 0.00000 -0.00002 0.00005 0.00003 2.17755 A6 2.01645 0.00000 0.00001 -0.00001 0.00000 2.01645 A7 1.91774 0.00000 0.00000 0.00005 0.00005 1.91779 A8 1.91077 0.00000 0.00002 -0.00002 -0.00001 1.91076 A9 1.93506 -0.00001 -0.00001 0.00000 -0.00001 1.93505 A10 1.88368 0.00000 0.00001 -0.00002 -0.00001 1.88367 A11 1.91310 0.00000 0.00001 0.00001 0.00002 1.91312 A12 1.90268 0.00000 -0.00001 -0.00003 -0.00004 1.90264 A13 1.89549 0.00000 -0.00001 0.00000 -0.00001 1.89549 A14 1.90334 0.00001 0.00000 0.00004 0.00004 1.90338 A15 2.00974 -0.00001 0.00000 -0.00002 -0.00002 2.00972 A16 1.85752 0.00000 -0.00002 -0.00001 -0.00003 1.85749 A17 1.89892 0.00001 0.00003 -0.00001 0.00002 1.89894 A18 1.89296 0.00000 -0.00001 -0.00001 -0.00001 1.89294 A19 1.99509 0.00000 0.00001 -0.00001 0.00000 1.99509 A20 2.21328 0.00000 -0.00002 0.00001 0.00000 2.21328 A21 2.07482 0.00000 0.00001 -0.00001 0.00000 2.07482 A22 2.14356 0.00000 -0.00001 0.00001 0.00001 2.14356 A23 2.11526 0.00000 0.00001 -0.00001 0.00000 2.11525 A24 2.02437 0.00000 0.00000 -0.00001 0.00000 2.02437 D1 -3.14127 -0.00001 -0.00003 -0.00008 -0.00011 -3.14138 D2 -0.01596 -0.00001 -0.00003 -0.00009 -0.00012 -0.01608 D3 0.00282 0.00000 0.00003 0.00002 0.00006 0.00288 D4 3.12813 0.00000 0.00003 0.00001 0.00004 3.12817 D5 0.11933 0.00000 -0.00009 0.00004 -0.00005 0.11928 D6 2.18517 0.00000 -0.00007 0.00003 -0.00004 2.18513 D7 -1.99815 0.00000 -0.00008 -0.00002 -0.00010 -1.99825 D8 -3.03794 0.00000 -0.00009 0.00003 -0.00006 -3.03801 D9 -0.97210 0.00000 -0.00008 0.00002 -0.00006 -0.97216 D10 1.12777 0.00000 -0.00009 -0.00003 -0.00012 1.12765 D11 1.03618 0.00000 0.00007 0.00031 0.00038 1.03656 D12 -0.98128 0.00000 0.00009 0.00030 0.00040 -0.98088 D13 -3.11327 0.00000 0.00010 0.00029 0.00039 -3.11287 D14 -1.08403 0.00000 0.00007 0.00024 0.00031 -1.08371 D15 -3.10148 0.00000 0.00010 0.00023 0.00033 -3.10115 D16 1.04972 0.00000 0.00011 0.00022 0.00032 1.05004 D17 3.14085 0.00000 0.00007 0.00027 0.00034 3.14119 D18 1.12340 0.00000 0.00010 0.00026 0.00035 1.12375 D19 -1.00859 0.00000 0.00010 0.00025 0.00035 -1.00824 D20 3.14023 0.00000 0.00011 -0.00026 -0.00015 3.14008 D21 -0.00327 0.00000 0.00005 -0.00029 -0.00024 -0.00351 D22 -1.01105 0.00000 0.00012 -0.00028 -0.00016 -1.01121 D23 2.12863 0.00000 0.00006 -0.00030 -0.00024 2.12839 D24 1.00266 0.00000 0.00011 -0.00030 -0.00018 1.00248 D25 -2.14084 0.00000 0.00005 -0.00032 -0.00027 -2.14111 D26 0.00077 0.00000 0.00005 0.00006 0.00011 0.00087 D27 -3.14040 0.00000 0.00006 0.00002 0.00008 -3.14033 D28 3.14037 0.00000 -0.00002 0.00004 0.00002 3.14039 D29 -0.00080 0.00000 0.00000 -0.00001 -0.00001 -0.00081 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-6.386663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5098 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3264 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8198 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8537 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6971 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7629 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.534 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8786 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.479 -DE/DX = 0.0 ! ! A9 A(4,6,9) 110.8707 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9271 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6128 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0155 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.6038 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0533 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1499 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4279 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.7999 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.4584 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.31 -DE/DX = 0.0 ! ! A20 A(9,12,14) 126.8116 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8784 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.8167 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1953 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.988 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9815 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.9146 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1616 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2286 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.8369 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 125.2008 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -114.4855 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.0614 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -55.6974 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 64.6163 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 59.3685 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -56.2229 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -178.377 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.1102 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -177.7016 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 60.1444 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 179.9574 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 64.366 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -57.788 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9217 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.1875 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.9291 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 121.9616 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.4483 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.6609 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0438 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9319 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9301 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.0456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718650 -0.966430 0.920552 2 1 0 2.409466 -1.221311 1.917656 3 1 0 3.660249 -1.367462 0.596989 4 6 0 1.984236 -0.202312 0.140329 5 1 0 2.327052 0.031315 -0.853488 6 6 0 0.645173 0.382111 0.521040 7 1 0 0.438328 0.179841 1.565553 8 1 0 0.669175 1.459499 0.387602 9 6 0 -0.481332 -0.208129 -0.354027 10 1 0 -0.498888 -1.285755 -0.216077 11 1 0 -0.244427 -0.035920 -1.401583 12 6 0 -1.864092 0.341277 -0.078971 13 1 0 -2.639071 -0.078602 -0.697587 14 6 0 -2.188003 1.250049 0.816708 15 1 0 -1.467970 1.708752 1.466108 16 1 0 -3.203957 1.575110 0.936653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074604 0.000000 3 H 1.073373 1.824823 0.000000 4 C 1.316050 2.092383 2.091682 0.000000 5 H 2.072695 3.042220 2.416170 1.076930 0.000000 6 C 2.505490 2.763010 3.486754 1.509827 2.200250 7 H 2.632458 2.443888 3.703112 2.137086 3.072637 8 H 3.220173 3.543503 4.120931 2.133576 2.515665 9 C 3.526962 3.813633 4.404677 2.514647 2.862484 10 H 3.427309 3.607699 4.238653 2.732540 3.182279 11 H 3.877884 4.411989 4.584080 2.715164 2.630101 12 C 4.869360 4.969054 5.821946 3.892712 4.273364 13 H 5.666727 5.799398 6.558851 4.700253 4.969785 14 C 5.385054 5.334457 6.411061 4.469275 4.965943 15 H 4.998202 4.880951 6.042938 4.162641 4.753579 16 H 6.444918 6.347666 7.476057 5.541724 6.014979 6 7 8 9 10 6 C 0.000000 7 H 1.083839 0.000000 8 H 1.085885 1.754532 0.000000 9 C 1.543742 2.163581 2.157467 0.000000 10 H 2.152671 2.490091 3.043882 1.086561 0.000000 11 H 2.159309 3.052311 2.504422 1.087729 1.741339 12 C 2.580328 2.834018 2.808122 1.513118 2.128335 13 H 3.533210 3.828706 3.806295 2.188755 2.503888 14 C 2.977856 2.933212 2.896803 2.531725 3.217150 15 H 2.668053 2.445697 2.406801 2.821485 3.568744 16 H 4.051146 3.950764 3.913563 3.501211 4.102527 11 12 13 14 15 11 H 0.000000 12 C 2.124828 0.000000 13 H 2.496348 1.076837 0.000000 14 C 3.217455 1.316445 2.064429 0.000000 15 H 3.572757 2.100992 3.041002 1.072649 0.000000 16 H 4.101412 2.085444 2.392614 1.073412 1.819844 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812996 -0.257012 -0.396631 2 1 0 2.655706 -0.947971 -1.204473 3 1 0 3.812584 0.115117 -0.276327 4 6 0 1.834208 0.110356 0.402746 5 1 0 2.030202 0.805376 1.201690 6 6 0 0.403769 -0.357899 0.283754 7 1 0 0.329909 -1.127557 -0.475771 8 1 0 0.083925 -0.788325 1.227989 9 6 0 -0.531264 0.816582 -0.076036 10 1 0 -0.204974 1.242530 -1.020873 11 1 0 -0.419712 1.600560 0.669678 12 6 0 -1.998288 0.461423 -0.182002 13 1 0 -2.638191 1.290596 -0.432149 14 6 0 -2.537167 -0.726395 -0.003885 15 1 0 -1.959712 -1.595239 0.245577 16 1 0 -3.595268 -0.877416 -0.103018 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5473960 1.5419476 1.4521746 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10018 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64113 -0.60017 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50647 -0.50328 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36353 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31641 0.33334 0.34888 0.37019 0.37760 Alpha virt. eigenvalues -- 0.38551 0.40316 0.42081 0.51826 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87161 0.89736 0.92708 Alpha virt. eigenvalues -- 0.96655 0.97533 0.99315 1.03590 1.07128 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17589 1.20392 1.29482 1.33210 1.33786 Alpha virt. eigenvalues -- 1.36372 1.39250 1.39777 1.40969 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49761 1.62177 1.63098 1.67511 Alpha virt. eigenvalues -- 1.73421 1.76179 1.99739 2.08579 2.22872 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195998 0.399759 0.395943 0.545338 -0.041040 -0.080884 2 H 0.399759 0.468381 -0.021591 -0.054687 0.002308 -0.001942 3 H 0.395943 -0.021591 0.466399 -0.051231 -0.002104 0.002644 4 C 0.545338 -0.054687 -0.051231 5.262776 0.398014 0.281998 5 H -0.041040 0.002308 -0.002104 0.398014 0.459683 -0.040220 6 C -0.080884 -0.001942 0.002644 0.281998 -0.040220 5.442537 7 H 0.001749 0.002215 0.000056 -0.048439 0.002179 0.391868 8 H 0.001045 0.000060 -0.000061 -0.046796 -0.000628 0.385756 9 C 0.000864 0.000070 -0.000070 -0.087221 -0.000210 0.243089 10 H 0.000937 0.000070 -0.000011 0.000276 0.000202 -0.043916 11 H 0.000220 0.000004 0.000000 -0.000279 0.001521 -0.044982 12 C -0.000027 -0.000002 0.000001 0.003910 -0.000039 -0.065703 13 H 0.000000 0.000000 0.000000 -0.000037 0.000000 0.002252 14 C 0.000000 0.000000 0.000000 -0.000019 0.000000 -0.004999 15 H -0.000001 0.000000 0.000000 0.000034 0.000000 0.000925 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 7 8 9 10 11 12 1 C 0.001749 0.001045 0.000864 0.000937 0.000220 -0.000027 2 H 0.002215 0.000060 0.000070 0.000070 0.000004 -0.000002 3 H 0.000056 -0.000061 -0.000070 -0.000011 0.000000 0.000001 4 C -0.048439 -0.046796 -0.087221 0.000276 -0.000279 0.003910 5 H 0.002179 -0.000628 -0.000210 0.000202 0.001521 -0.000039 6 C 0.391868 0.385756 0.243089 -0.043916 -0.044982 -0.065703 7 H 0.492991 -0.024287 -0.042666 -0.002016 0.003087 -0.000167 8 H -0.024287 0.505926 -0.049075 0.003377 -0.001966 0.000401 9 C -0.042666 -0.049075 5.454852 0.381416 0.384054 0.270203 10 H -0.002016 0.003377 0.381416 0.503670 -0.027952 -0.046849 11 H 0.003087 -0.001966 0.384054 -0.027952 0.515698 -0.048990 12 C -0.000167 0.000401 0.270203 -0.046849 -0.048990 5.243230 13 H -0.000008 -0.000012 -0.041555 -0.000706 -0.000778 0.403692 14 C 0.000925 0.000793 -0.070856 0.000893 0.001084 0.546098 15 H 0.000386 0.000507 -0.002890 0.000057 0.000055 -0.051096 16 H -0.000016 -0.000017 0.002538 -0.000050 -0.000052 -0.051178 13 14 15 16 1 C 0.000000 0.000000 -0.000001 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000037 -0.000019 0.000034 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002252 -0.004999 0.000925 0.000052 7 H -0.000008 0.000925 0.000386 -0.000016 8 H -0.000012 0.000793 0.000507 -0.000017 9 C -0.041555 -0.070856 -0.002890 0.002538 10 H -0.000706 0.000893 0.000057 -0.000050 11 H -0.000778 0.001084 0.000055 -0.000052 12 C 0.403692 0.546098 -0.051096 -0.051178 13 H 0.461662 -0.044310 0.002226 -0.002687 14 C -0.044310 5.208906 0.398957 0.397240 15 H 0.002226 0.398957 0.464371 -0.022204 16 H -0.002687 0.397240 -0.022204 0.465274 Mulliken charges: 1 1 C -0.419902 2 H 0.205357 3 H 0.210027 4 C -0.203633 5 H 0.220334 6 C -0.468475 7 H 0.222143 8 H 0.224977 9 C -0.442542 10 H 0.230602 11 H 0.219276 12 C -0.203484 13 H 0.220260 14 C -0.434713 15 H 0.208673 16 H 0.211098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004517 4 C 0.016702 6 C -0.021355 9 C 0.007336 12 C 0.016776 14 C -0.014942 Electronic spatial extent (au): = 851.0061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= 0.2910 Z= 0.0435 Tot= 0.2956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1421 ZZ= -40.2034 XY= 0.2812 XZ= 0.0045 YZ= 0.8465 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5057 YY= 0.7778 ZZ= -1.2835 XY= 0.2812 XZ= 0.0045 YZ= 0.8465 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5959 YYY= 0.0924 ZZZ= 0.7323 XYY= -4.5081 XXY= 2.5078 XXZ= -3.7635 XZZ= 4.2696 YZZ= 0.6311 YYZ= -0.0362 XYZ= 5.0321 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0031 YYYY= -142.4351 ZZZZ= -81.5627 XXXY= 13.3005 XXXZ= -0.6340 YYYX= 0.3573 YYYZ= 1.4671 ZZZX= -1.0830 ZZZY= 1.8007 XXYY= -182.6144 XXZZ= -185.1162 YYZZ= -35.7222 XXYZ= 5.6761 YYXZ= -0.7684 ZZXY= -1.9144 N-N= 2.153684557838D+02 E-N=-9.689042810717D+02 KE= 2.312796815801D+02 1\1\GINC-DYN231-198\FOpt\RHF\3-21G\C6H10\TAM10\09-Nov-2015\0\\# opt hf /3-21g geom=connectivity\\Title Card Required\\0,1\C,2.7186500167,-0.9 664301125,0.9205521462\H,2.4094662849,-1.2213107314,1.9176555295\H,3.6 602492301,-1.367461772,0.596989085\C,1.9842356275,-0.2023124153,0.1403 2918\H,2.3270516945,0.0313147689,-0.8534880445\C,0.645173418,0.3821108 348,0.521039863\H,0.4383280455,0.1798410509,1.5655534848\H,0.669174810 3,1.4594986648,0.3876024993\C,-0.4813324243,-0.2081289865,-0.354026654 6\H,-0.4988884516,-1.2857545409,-0.2160767925\H,-0.2444272386,-0.03591 99649,-1.4015826332\C,-1.8640917759,0.3412768633,-0.0789705124\H,-2.63 90714657,-0.0786017376,-0.6975873381\C,-2.1880032756,1.2500494407,0.81 67080109\H,-1.4679703478,1.7087521318,1.4661083483\H,-3.203957188,1.57 51101058,0.9366529882\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.6909 706\RMSD=1.900e-09\RMSF=7.064e-06\Dipole=-0.0184319,-0.0403555,-0.1074 958\Quadrupole=0.1775374,-0.8846262,0.7070889,-0.5460758,-0.0744979,0. 4149012\PG=C01 [X(C6H10)]\\@ "PERFECTION IS NOT AN ACCIDENT" -- EAGLE ELECTRIC MANUFACTURING CO.,INC. NY Job cpu time: 0 days 0 hours 0 minutes 12.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:58:49 2015.