Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-5108.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5126. 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=anti3.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 2.089 -1.19394 -0.89695 H 1.31577 -1.39465 -1.61578 H 3.05009 -1.62732 -1.09853 C 1.87025 -0.45405 0.16934 H 2.67059 -0.27463 0.86724 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) 120.1084 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.4419 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -58.8396 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 59.6101 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -178.948 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 2.089003 -1.193937 -0.896952 2 1 0 1.315772 -1.394650 -1.615782 3 1 0 3.050088 -1.627315 -1.098528 4 6 0 1.870254 -0.454045 0.169341 5 1 0 2.670590 -0.274627 0.867240 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 3.199491 3.510374 4.102226 2.138697 2.539840 8 H 3.205723 3.512796 4.112863 2.138035 2.543859 9 C 2.849078 2.478479 3.920048 2.528677 3.505535 10 H 2.754994 2.216561 3.752205 2.751897 3.758551 11 H 2.752230 2.207948 3.756490 2.741354 3.753935 12 C 4.349816 3.957341 5.422648 3.864022 4.714304 13 H 4.981084 4.386091 6.032986 4.714304 5.642538 14 C 5.135724 4.960544 6.192862 4.349816 4.981086 15 H 4.960546 5.014791 5.963252 3.957342 4.386094 16 H 6.192862 5.963249 7.254769 5.422649 6.032989 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 -2.522624 0.479877 -0.000107 2 1 0 -2.049369 1.444614 -0.014350 3 1 0 -3.595908 0.476636 0.013522 4 6 0 -1.824394 -0.635800 -0.003461 5 1 0 -2.334500 -1.584157 0.010754 6 6 0 -0.317256 -0.708639 -0.002647 7 1 0 0.027720 -1.240796 0.878399 8 1 0 0.027619 -1.254749 -0.874176 9 6 0 0.317254 0.708638 0.002688 10 1 0 -0.027605 1.254745 0.874223 11 1 0 -0.027737 1.240798 -0.878349 12 6 0 1.824395 0.635798 0.003457 13 1 0 2.334500 1.584158 -0.010758 14 6 0 2.522625 -0.479875 0.000068 15 1 0 2.049372 -1.444611 0.014346 16 1 0 3.595908 -0.476632 -0.013606 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9014503 1.7816544 1.5606686 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 219.4317808593 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= 6.72D-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=4722862. 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. DSYEVD-2 returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 400820 trying DSYEV. DSYEVD-2 returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 400820 trying DSYEV. SCF Done: E(RHF) = -231.685966997 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.17280 -11.17274 -11.16764 -11.16743 -11.15549 Alpha occ. eigenvalues -- -11.15546 -1.10472 -1.05086 -0.96463 -0.88882 Alpha occ. eigenvalues -- -0.76774 -0.72256 -0.66643 -0.62921 -0.62844 Alpha occ. eigenvalues -- -0.57659 -0.57231 -0.51507 -0.49392 -0.49197 Alpha occ. eigenvalues -- -0.45244 -0.36993 -0.35587 Alpha virt. eigenvalues -- 0.18992 0.19825 0.28379 0.28609 0.31512 Alpha virt. eigenvalues -- 0.31977 0.34014 0.34874 0.36904 0.38544 Alpha virt. eigenvalues -- 0.38707 0.39730 0.40739 0.52737 0.53949 Alpha virt. eigenvalues -- 0.59070 0.62715 0.89324 0.91501 0.92872 Alpha virt. eigenvalues -- 0.95329 0.99644 1.00129 1.06805 1.07546 Alpha virt. eigenvalues -- 1.09378 1.10090 1.11338 1.12013 1.13138 Alpha virt. eigenvalues -- 1.19761 1.25755 1.27910 1.32155 1.34135 Alpha virt. eigenvalues -- 1.36314 1.39534 1.40019 1.43274 1.46357 Alpha virt. eigenvalues -- 1.48172 1.52760 1.57518 1.62409 1.68456 Alpha virt. eigenvalues -- 1.74192 1.76050 2.01709 2.02830 2.21345 Alpha virt. eigenvalues -- 2.72829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219808 0.401691 0.396665 0.545579 -0.042522 -0.076291 2 H 0.401691 0.466815 -0.021866 -0.053672 0.002156 -0.003056 3 H 0.396665 -0.021866 0.462301 -0.049326 -0.002427 0.002637 4 C 0.545579 -0.053672 -0.049326 5.240606 0.403756 0.276140 5 H -0.042522 0.002156 -0.002427 0.403756 0.458039 -0.040355 6 C -0.076291 -0.003056 0.002637 0.276140 -0.040355 5.446338 7 H 0.000973 0.000067 -0.000050 -0.045529 -0.000724 0.384056 8 H 0.001069 0.000066 -0.000050 -0.045540 -0.000632 0.384324 9 C -0.012422 -0.000455 0.000140 -0.075698 0.002494 0.260169 10 H 0.000006 -0.000100 -0.000010 0.000181 -0.000011 -0.041890 11 H -0.000092 -0.000005 -0.000010 0.000129 -0.000012 -0.044284 12 C 0.000186 0.000133 -0.000001 0.003838 -0.000044 -0.075698 13 H 0.000004 0.000005 0.000000 -0.000044 0.000000 0.002494 14 C -0.000021 -0.000005 0.000000 0.000186 0.000004 -0.012422 15 H -0.000005 0.000000 0.000000 0.000133 0.000005 -0.000455 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000140 7 8 9 10 11 12 1 C 0.000973 0.001069 -0.012422 0.000006 -0.000092 0.000186 2 H 0.000067 0.000066 -0.000455 -0.000100 -0.000005 0.000133 3 H -0.000050 -0.000050 0.000140 -0.000010 -0.000010 -0.000001 4 C -0.045529 -0.045540 -0.075698 0.000181 0.000129 0.003838 5 H -0.000724 -0.000632 0.002494 -0.000011 -0.000012 -0.000044 6 C 0.384056 0.384324 0.260169 -0.041890 -0.044284 -0.075698 7 H 0.505854 -0.029042 -0.044283 -0.002901 0.003373 0.000129 8 H -0.029042 0.502880 -0.041891 0.003125 -0.002901 0.000181 9 C -0.044283 -0.041891 5.446336 0.384324 0.384057 0.276141 10 H -0.002901 0.003125 0.384324 0.502879 -0.029043 -0.045538 11 H 0.003373 -0.002901 0.384057 -0.029043 0.505855 -0.045530 12 C 0.000129 0.000181 0.276141 -0.045538 -0.045530 5.240605 13 H -0.000012 -0.000011 -0.040355 -0.000632 -0.000724 0.403756 14 C -0.000092 0.000006 -0.076291 0.001069 0.000973 0.545579 15 H -0.000004 -0.000100 -0.003056 0.000066 0.000067 -0.053673 16 H -0.000010 -0.000010 0.002637 -0.000050 -0.000050 -0.049326 13 14 15 16 1 C 0.000004 -0.000021 -0.000005 0.000000 2 H 0.000005 -0.000005 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000044 0.000186 0.000133 -0.000001 5 H 0.000000 0.000004 0.000005 0.000000 6 C 0.002494 -0.012422 -0.000455 0.000140 7 H -0.000012 -0.000092 -0.000004 -0.000010 8 H -0.000011 0.000006 -0.000100 -0.000010 9 C -0.040355 -0.076291 -0.003056 0.002637 10 H -0.000632 0.001069 0.000066 -0.000050 11 H -0.000724 0.000973 0.000067 -0.000050 12 C 0.403756 0.545579 -0.053673 -0.049326 13 H 0.458040 -0.042523 0.002156 -0.002427 14 C -0.042523 5.219809 0.401692 0.396665 15 H 0.002156 0.401692 0.466814 -0.021865 16 H -0.002427 0.396665 -0.021865 0.462301 Mulliken charges: 1 1 C -0.434628 2 H 0.208224 3 H 0.211995 4 C -0.200738 5 H 0.220272 6 C -0.461846 7 H 0.228195 8 H 0.228526 9 C -0.461846 10 H 0.228525 11 H 0.228196 12 C -0.200737 13 H 0.220272 14 C -0.434629 15 H 0.208224 16 H 0.211995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014409 4 C 0.019535 6 C -0.005126 9 C -0.005125 12 C 0.019534 14 C -0.014409 Electronic spatial extent (au): = 784.1169 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4590 YY= -35.9713 ZZ= -42.3385 XY= 0.2570 XZ= -0.0852 YZ= -0.0296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4639 YY= 2.9516 ZZ= -3.4155 XY= 0.2570 XZ= -0.0852 YZ= -0.0296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0002 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0005 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -791.5984 YYYY= -169.8022 ZZZZ= -56.6321 XXXY= -0.9910 XXXZ= -1.5338 YYYX= 3.9502 YYYZ= -0.0505 ZZZX= -0.1060 ZZZY= -0.0174 XXYY= -161.0903 XXZZ= -174.5922 YYZZ= -38.5489 XXYZ= -0.2214 YYXZ= -0.0634 ZZXY= -0.1181 N-N= 2.194317808593D+02 E-N=-9.770584832595D+02 KE= 2.313090731820D+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 0.002032157 -0.000887406 -0.001888958 2 1 0.004475306 -0.001481148 0.000642073 3 1 0.000095027 0.000548286 0.000280424 4 6 0.002784612 -0.001014741 0.003510858 5 1 0.000199565 -0.000102237 -0.000803887 6 6 -0.003096081 -0.009479473 -0.012330057 7 1 0.003211315 -0.000055911 0.000520698 8 1 0.001217547 -0.000479519 -0.000299171 9 6 0.003095281 0.009481396 0.012330208 10 1 -0.001218032 0.000478770 0.000299506 11 1 -0.003211217 0.000056072 -0.000520930 12 6 -0.002784123 0.001010528 -0.003514431 13 1 -0.000198462 0.000103475 0.000803840 14 6 -0.002034152 0.000887699 0.001891968 15 1 -0.004474116 0.001482933 -0.000642084 16 1 -0.000094626 -0.000548724 -0.000280057 ------------------------------------------------------------------- Cartesian Forces: Max 0.012330208 RMS 0.003635539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021989966 RMS 0.005942044 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=-1.08889371D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13197076 RMS(Int)= 0.00300768 Iteration 2 RMS(Cart)= 0.00386316 RMS(Int)= 0.00053508 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00053507 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 -0.00337 0.00000 -0.00894 -0.00894 2.02187 R2 2.02838 -0.00019 0.00000 -0.00050 -0.00050 2.02789 R3 2.48718 0.00290 0.00000 0.00454 0.00454 2.49172 R4 2.03511 -0.00039 0.00000 -0.00104 -0.00104 2.03407 R5 2.85140 0.00923 0.00000 0.02835 0.02835 2.87976 R6 2.05141 -0.00050 0.00000 -0.00139 -0.00139 2.05003 R7 2.04993 -0.00038 0.00000 -0.00104 -0.00104 2.04889 R8 2.93444 -0.00223 0.00000 -0.00782 -0.00782 2.92662 R9 2.04993 -0.00038 0.00000 -0.00103 -0.00103 2.04889 R10 2.05141 -0.00050 0.00000 -0.00139 -0.00139 2.05003 R11 2.85141 0.00923 0.00000 0.02835 0.02835 2.87976 R12 2.03512 -0.00039 0.00000 -0.00104 -0.00104 2.03407 R13 2.48717 0.00291 0.00000 0.00454 0.00454 2.49172 R14 2.03081 -0.00337 0.00000 -0.00893 -0.00893 2.02187 R15 2.02839 -0.00019 0.00000 -0.00050 -0.00050 2.02789 A1 2.02998 -0.00192 0.00000 -0.01126 -0.01126 2.01872 A2 2.12623 0.00485 0.00000 0.02839 0.02839 2.15462 A3 2.12696 -0.00293 0.00000 -0.01713 -0.01713 2.10983 A4 2.08881 -0.00820 0.00000 -0.03640 -0.03645 2.05236 A5 2.17828 0.01511 0.00000 0.06550 0.06545 2.24374 A6 2.01595 -0.00690 0.00000 -0.02882 -0.02886 1.98709 A7 1.91933 -0.00852 0.00000 -0.04012 -0.04179 1.87753 A8 1.91922 -0.00729 0.00000 -0.03490 -0.03546 1.88377 A9 1.94344 0.02199 0.00000 0.10248 0.10230 2.04574 A10 1.87994 0.00281 0.00000 -0.01183 -0.01299 1.86694 A11 1.89102 -0.00345 0.00000 0.00206 0.00226 1.89328 A12 1.90958 -0.00610 0.00000 -0.02087 -0.02035 1.88922 A13 1.90958 -0.00610 0.00000 -0.02088 -0.02036 1.88922 A14 1.89102 -0.00345 0.00000 0.00206 0.00226 1.89328 A15 1.94344 0.02199 0.00000 0.10247 0.10229 2.04573 A16 1.87993 0.00281 0.00000 -0.01183 -0.01299 1.86694 A17 1.91924 -0.00729 0.00000 -0.03491 -0.03547 1.88377 A18 1.91932 -0.00852 0.00000 -0.04011 -0.04178 1.87753 A19 2.01595 -0.00690 0.00000 -0.02881 -0.02886 1.98709 A20 2.17829 0.01511 0.00000 0.06550 0.06545 2.24374 A21 2.08881 -0.00820 0.00000 -0.03640 -0.03644 2.05236 A22 2.12623 0.00485 0.00000 0.02839 0.02839 2.15462 A23 2.12696 -0.00293 0.00000 -0.01713 -0.01713 2.10983 A24 2.02998 -0.00192 0.00000 -0.01126 -0.01126 2.01872 D1 -3.14106 -0.00004 0.00000 0.00204 0.00200 -3.13905 D2 0.01961 -0.00058 0.00000 -0.01649 -0.01645 0.00316 D3 -0.00328 -0.00001 0.00000 0.00272 0.00269 -0.00059 D4 -3.12580 -0.00055 0.00000 -0.01580 -0.01577 -3.14156 D5 2.09629 0.00370 0.00000 0.04104 0.04002 2.13631 D6 -2.11956 -0.00250 0.00000 -0.01924 -0.01839 -2.13795 D7 0.00000 -0.00055 0.00000 -0.00123 -0.00098 -0.00098 D8 -1.02694 0.00320 0.00000 0.02333 0.02226 -1.00468 D9 1.04039 -0.00300 0.00000 -0.03695 -0.03614 1.00425 D10 -3.12323 -0.00105 0.00000 -0.01893 -0.01874 3.14121 D11 1.01643 -0.00112 0.00000 -0.00920 -0.00899 1.00745 D12 -1.02865 0.00085 0.00000 0.01534 0.01622 -1.01243 D13 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D14 -1.09649 -0.00197 0.00000 -0.02456 -0.02522 -1.12171 D15 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D16 1.02870 -0.00085 0.00000 -0.01538 -0.01626 1.01244 D17 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D18 1.09652 0.00197 0.00000 0.02454 0.02520 1.12173 D19 -1.01639 0.00112 0.00000 0.00917 0.00896 -1.00743 D20 3.12323 0.00105 0.00000 0.01893 0.01874 -3.14121 D21 0.00000 0.00055 0.00000 0.00123 0.00098 0.00098 D22 -1.04038 0.00300 0.00000 0.03694 0.03613 -1.00425 D23 2.11957 0.00250 0.00000 0.01923 0.01838 2.13795 D24 1.02696 -0.00320 0.00000 -0.02335 -0.02227 1.00469 D25 -2.09628 -0.00370 0.00000 -0.04105 -0.04003 -2.13630 D26 -0.01965 0.00058 0.00000 0.01652 0.01648 -0.00317 D27 3.12578 0.00055 0.00000 0.01581 0.01577 3.14155 D28 3.14102 0.00004 0.00000 -0.00201 -0.00197 3.13905 D29 0.00326 0.00001 0.00000 -0.00271 -0.00268 0.00058 Item Value Threshold Converged? Maximum Force 0.021990 0.000450 NO RMS Force 0.005942 0.000300 NO Maximum Displacement 0.382953 0.001800 NO RMS Displacement 0.131522 0.001200 NO Predicted change in Energy=-5.728151D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225813 -1.259219 -0.930900 2 1 0 1.518422 -1.515382 -1.691639 3 1 0 3.217014 -1.646732 -1.068448 4 6 0 1.929284 -0.515183 0.116516 5 1 0 2.715448 -0.313764 0.823610 6 6 0 0.593376 0.119987 0.482828 7 1 0 0.315814 -0.244915 1.466014 8 1 0 0.746054 1.189552 0.573764 9 6 0 -0.593374 -0.120004 -0.482830 10 1 0 -0.746059 -1.189569 -0.573761 11 1 0 -0.315810 0.244893 -1.466017 12 6 0 -1.929277 0.515178 -0.116522 13 1 0 -2.715442 0.313760 -0.823615 14 6 0 -2.225799 1.259224 0.930889 15 1 0 -1.518406 1.515382 1.691629 16 1 0 -3.216995 1.646754 1.068432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069928 0.000000 3 H 1.073111 1.814066 0.000000 4 C 1.318559 2.106806 2.083937 0.000000 5 H 2.052299 3.033684 2.368176 1.076386 0.000000 6 C 2.562359 2.873752 3.522958 1.523901 2.192592 7 H 3.228328 3.609865 4.099458 2.120724 2.485088 8 H 3.232673 3.611824 4.104511 2.124907 2.490159 9 C 3.073498 2.804992 4.146433 2.622820 3.562672 10 H 2.994064 2.546307 4.019908 2.844070 3.834281 11 H 3.001424 2.552230 4.027052 2.850013 3.839663 12 C 4.590911 4.300092 5.662538 4.000555 4.810869 13 H 5.186692 4.693062 6.252800 4.810870 5.709790 14 C 5.442945 5.347455 6.485842 4.590908 5.186687 15 H 5.347452 5.463914 6.327812 4.300086 4.693054 16 H 6.485842 6.327816 7.537226 5.662534 6.252795 6 7 8 9 10 6 C 0.000000 7 H 1.084827 0.000000 8 H 1.084227 1.743248 0.000000 9 C 1.548699 2.154117 2.150673 0.000000 10 H 2.150675 2.486087 3.033715 1.084227 0.000000 11 H 2.154117 3.039024 2.486090 1.084827 1.743248 12 C 2.622818 2.850017 2.844059 1.523901 2.124908 13 H 3.562671 3.839666 3.834271 2.192592 2.490159 14 C 3.073494 3.001431 2.994044 2.562359 3.232675 15 H 2.804987 2.552237 2.546285 2.873751 3.611823 16 H 4.146429 4.027061 4.019886 3.522958 4.104515 11 12 13 14 15 11 H 0.000000 12 C 2.120723 0.000000 13 H 2.485087 1.076386 0.000000 14 C 3.228325 1.318559 2.052301 0.000000 15 H 3.609863 2.106806 3.033685 1.069928 0.000000 16 H 4.099453 2.083937 2.368179 1.073111 1.814066 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 -2.680645 0.469638 0.000373 2 1 0 -2.302445 1.470491 -0.001260 3 1 0 -3.749731 0.376783 -0.000025 4 6 0 -1.908438 -0.599144 -0.000538 5 1 0 -2.389722 -1.561937 -0.001124 6 6 0 -0.386239 -0.671144 -0.000153 7 1 0 -0.085489 -1.241105 0.872511 8 1 0 -0.078714 -1.239550 -0.870723 9 6 0 0.386240 0.671147 0.000167 10 1 0 0.078723 1.239552 0.870740 11 1 0 0.085485 1.241110 -0.872494 12 6 0 1.908439 0.599144 0.000538 13 1 0 2.389725 1.561936 0.001124 14 6 0 2.680643 -0.469640 -0.000386 15 1 0 2.302440 -1.470493 0.001252 16 1 0 3.749729 -0.376789 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6085073 1.5938029 1.4256110 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 214.9211979291 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= 7.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000948 0.000048 0.000720 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687513172 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0021 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 -0.002171619 0.002431886 0.002339923 2 1 -0.002800145 0.000048918 -0.001073163 3 1 0.000342200 -0.000067476 0.000204536 4 6 -0.003702731 -0.001094211 -0.004169124 5 1 -0.001201611 0.001300996 0.001602861 6 6 -0.005690986 0.001759756 0.000279878 7 1 -0.000192990 0.000581321 0.002003409 8 1 0.001002577 0.001790727 0.001570331 9 6 0.005690950 -0.001759750 -0.000279737 10 1 -0.001002413 -0.001790737 -0.001570327 11 1 0.000193044 -0.000581390 -0.002003488 12 6 0.003702819 0.001094268 0.004169373 13 1 0.001201559 -0.001300671 -0.001602821 14 6 0.002171563 -0.002432041 -0.002340209 15 1 0.002800083 -0.000048776 0.001072899 16 1 -0.000342299 0.000067179 -0.000204343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005690986 RMS 0.002139787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013921158 RMS 0.003883695 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= -1.55D-03 DEPred=-5.73D-03 R= 2.70D-01 Trust test= 2.70D-01 RLast= 2.38D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00648 0.01707 0.01709 Eigenvalues --- 0.03197 0.03198 0.03198 0.03198 0.03613 Eigenvalues --- 0.03613 0.05287 0.05367 0.09803 0.10054 Eigenvalues --- 0.13285 0.13290 0.15851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16150 0.21872 0.22000 Eigenvalues --- 0.22054 0.25887 0.29209 0.31461 0.35071 Eigenvalues --- 0.35331 0.35374 0.35424 0.36293 0.36367 Eigenvalues --- 0.36391 0.36648 0.36805 0.36807 0.41898 Eigenvalues --- 0.62899 0.63513 RFO step: Lambda=-2.71972750D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.43342. Iteration 1 RMS(Cart)= 0.05441347 RMS(Int)= 0.00050026 Iteration 2 RMS(Cart)= 0.00067733 RMS(Int)= 0.00019909 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00019909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02187 0.00260 0.00387 0.00036 0.00423 2.02610 R2 2.02789 0.00031 0.00022 0.00028 0.00049 2.02838 R3 2.49172 -0.00357 -0.00197 -0.00126 -0.00322 2.48849 R4 2.03407 0.00042 0.00045 0.00023 0.00068 2.03475 R5 2.87976 -0.00919 -0.01229 -0.00515 -0.01744 2.86231 R6 2.05003 0.00167 0.00060 0.00211 0.00271 2.05273 R7 2.04889 0.00204 0.00045 0.00284 0.00328 2.05218 R8 2.92662 -0.00828 0.00339 -0.02015 -0.01676 2.90986 R9 2.04889 0.00204 0.00045 0.00284 0.00328 2.05218 R10 2.05003 0.00167 0.00060 0.00211 0.00271 2.05273 R11 2.87976 -0.00919 -0.01229 -0.00516 -0.01744 2.86231 R12 2.03407 0.00042 0.00045 0.00022 0.00068 2.03475 R13 2.49172 -0.00357 -0.00197 -0.00125 -0.00322 2.48849 R14 2.02187 0.00260 0.00387 0.00036 0.00423 2.02610 R15 2.02789 0.00031 0.00022 0.00028 0.00049 2.02838 A1 2.01872 0.00117 0.00488 0.00027 0.00515 2.02387 A2 2.15462 -0.00184 -0.01230 0.00322 -0.00909 2.14554 A3 2.10983 0.00067 0.00742 -0.00348 0.00394 2.11378 A4 2.05236 0.00582 0.01580 0.00370 0.01946 2.07183 A5 2.24374 -0.00686 -0.02837 0.00688 -0.02152 2.22222 A6 1.98709 0.00104 0.01251 -0.01059 0.00189 1.98898 A7 1.87753 0.00442 0.01811 -0.00628 0.01240 1.88993 A8 1.88377 0.00360 0.01537 -0.00655 0.00906 1.89283 A9 2.04574 -0.01392 -0.04434 -0.00152 -0.04584 1.99990 A10 1.86694 -0.00248 0.00563 0.00263 0.00857 1.87551 A11 1.89328 0.00409 -0.00098 0.00704 0.00586 1.89914 A12 1.88922 0.00494 0.00882 0.00500 0.01353 1.90275 A13 1.88922 0.00494 0.00882 0.00500 0.01353 1.90276 A14 1.89328 0.00409 -0.00098 0.00704 0.00586 1.89914 A15 2.04573 -0.01392 -0.04434 -0.00152 -0.04584 1.99990 A16 1.86694 -0.00248 0.00563 0.00263 0.00856 1.87551 A17 1.88377 0.00360 0.01537 -0.00655 0.00906 1.89283 A18 1.87753 0.00442 0.01811 -0.00628 0.01240 1.88993 A19 1.98709 0.00104 0.01251 -0.01058 0.00189 1.98898 A20 2.24374 -0.00686 -0.02837 0.00688 -0.02152 2.22222 A21 2.05236 0.00582 0.01580 0.00370 0.01946 2.07183 A22 2.15462 -0.00184 -0.01230 0.00322 -0.00909 2.14554 A23 2.10983 0.00067 0.00742 -0.00348 0.00394 2.11378 A24 2.01872 0.00117 0.00488 0.00027 0.00515 2.02387 D1 -3.13905 -0.00011 -0.00087 -0.00682 -0.00773 3.13640 D2 0.00316 -0.00009 0.00713 0.00528 0.01245 0.01561 D3 -0.00059 0.00005 -0.00116 -0.00406 -0.00527 -0.00586 D4 -3.14156 0.00007 0.00683 0.00804 0.01491 -3.12665 D5 2.13631 -0.00065 -0.01735 0.00156 -0.01537 2.12094 D6 -2.13795 0.00051 0.00797 -0.00184 0.00582 -2.13212 D7 -0.00098 0.00013 0.00043 -0.00160 -0.00120 -0.00218 D8 -1.00468 -0.00063 -0.00965 0.01329 0.00400 -1.00069 D9 1.00425 0.00053 0.01567 0.00988 0.02519 1.02943 D10 3.14121 0.00015 0.00812 0.01012 0.01816 -3.12381 D11 1.00745 0.00111 0.00390 0.00582 0.00972 1.01717 D12 -1.01243 -0.00074 -0.00703 -0.00364 -0.01098 -1.02341 D13 -3.14158 0.00000 0.00001 0.00009 0.00010 -3.14149 D14 -1.12171 0.00185 0.01093 0.00955 0.02080 -1.10092 D15 -3.14159 0.00000 0.00000 0.00009 0.00010 -3.14149 D16 1.01244 0.00074 0.00705 0.00381 0.01117 1.02362 D17 -3.14158 0.00000 0.00000 0.00009 0.00009 -3.14149 D18 1.12173 -0.00185 -0.01092 -0.00937 -0.02061 1.10112 D19 -1.00743 -0.00111 -0.00388 -0.00564 -0.00953 -1.01696 D20 -3.14121 -0.00015 -0.00812 -0.01010 -0.01814 3.12383 D21 0.00098 -0.00013 -0.00043 0.00162 0.00122 0.00220 D22 -1.00425 -0.00053 -0.01566 -0.00987 -0.02516 -1.02941 D23 2.13795 -0.00051 -0.00796 0.00185 -0.00581 2.13214 D24 1.00469 0.00063 0.00965 -0.01327 -0.00397 1.00071 D25 -2.13630 0.00065 0.01735 -0.00155 0.01538 -2.12092 D26 -0.00317 0.00009 -0.00714 -0.00527 -0.01246 -0.01562 D27 3.14155 -0.00007 -0.00684 -0.00803 -0.01491 3.12665 D28 3.13905 0.00011 0.00085 0.00682 0.00772 -3.13642 D29 0.00058 -0.00005 0.00116 0.00407 0.00527 0.00585 Item Value Threshold Converged? Maximum Force 0.013921 0.000450 NO RMS Force 0.003884 0.000300 NO Maximum Displacement 0.155348 0.001800 NO RMS Displacement 0.054696 0.001200 NO Predicted change in Energy=-1.145175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.166647 -1.230721 -0.919995 2 1 0 1.436246 -1.466610 -1.668603 3 1 0 3.147175 -1.638923 -1.075123 4 6 0 1.898106 -0.486755 0.132860 5 1 0 2.682596 -0.296591 0.845454 6 6 0 0.569357 0.141691 0.498523 7 1 0 0.276798 -0.225436 1.478109 8 1 0 0.708209 1.215567 0.581169 9 6 0 -0.569385 -0.141813 -0.498456 10 1 0 -0.708308 -1.215686 -0.581026 11 1 0 -0.276782 0.225223 -1.478063 12 6 0 -1.898097 0.486754 -0.132868 13 1 0 -2.682592 0.296573 -0.845452 14 6 0 -2.166602 1.230836 0.919914 15 1 0 -1.436200 1.466732 1.668519 16 1 0 -3.147104 1.639121 1.074990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072168 0.000000 3 H 1.073373 1.819117 0.000000 4 C 1.316853 2.102070 2.084919 0.000000 5 H 2.062913 3.040200 2.388787 1.076744 0.000000 6 C 2.539103 2.834531 3.506008 1.514670 2.185917 7 H 3.214503 3.575840 4.093410 2.122881 2.488611 8 H 3.219450 3.575694 4.103653 2.124790 2.500934 9 C 2.974775 2.673366 4.048049 2.570225 3.522135 10 H 2.894907 2.417622 3.909988 2.798993 3.791808 11 H 2.898543 2.415174 3.919295 2.798592 3.798544 12 C 4.482347 4.158360 5.555278 3.928038 4.749052 13 H 5.084614 4.555350 6.146956 4.749051 5.656523 14 C 5.312398 5.192028 6.360182 4.482346 5.084615 15 H 5.192028 5.290730 6.178996 4.158359 4.555351 16 H 6.360181 6.178994 7.415289 5.555277 6.146957 6 7 8 9 10 6 C 0.000000 7 H 1.086260 0.000000 8 H 1.085965 1.751316 0.000000 9 C 1.539830 2.151704 2.154140 0.000000 10 H 2.154141 2.488185 3.044373 1.085965 0.000000 11 H 2.151702 3.041134 2.488258 1.086260 1.751316 12 C 2.570224 2.798683 2.798902 1.514671 2.124793 13 H 3.522134 3.798607 3.791745 2.185917 2.500929 14 C 2.974774 2.898709 2.894741 2.539103 3.219458 15 H 2.673365 2.415378 2.417417 2.834531 3.575702 16 H 4.048048 3.919462 3.909821 3.506008 4.103661 11 12 13 14 15 11 H 0.000000 12 C 2.122878 0.000000 13 H 2.488616 1.076744 0.000000 14 C 3.214495 1.316853 2.062913 0.000000 15 H 3.575832 2.102070 3.040200 1.072168 0.000000 16 H 4.093402 2.084919 2.388787 1.073373 1.819118 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 -2.614133 0.470853 -0.000259 2 1 0 -2.204794 1.461764 -0.009222 3 1 0 -3.685427 0.405126 0.011545 4 6 0 -1.865962 -0.612812 -0.003995 5 1 0 -2.349151 -1.574942 0.010584 6 6 0 -0.352978 -0.684230 -0.002014 7 1 0 -0.039305 -1.242883 0.875185 8 1 0 -0.034185 -1.244252 -0.876123 9 6 0 0.352978 0.684231 0.002158 10 1 0 0.034265 1.244214 0.876321 11 1 0 0.039226 1.242922 -0.874987 12 6 0 1.865963 0.612812 0.003992 13 1 0 2.349150 1.574943 -0.010567 14 6 0 2.614133 -0.470853 0.000115 15 1 0 2.204794 -1.461765 0.009069 16 1 0 3.685425 -0.405126 -0.011791 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3515406 1.6735947 1.4850610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0599021390 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000188 -0.000009 -0.001069 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688984435 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 -0.000198799 0.000809744 0.000288845 2 1 -0.000263069 -0.000141811 -0.000112994 3 1 0.000084054 0.000208680 -0.000111666 4 6 -0.000161099 -0.001379275 0.001291439 5 1 0.000357464 0.000402167 -0.000292712 6 6 -0.001906166 -0.001715158 -0.003400154 7 1 0.000650337 0.001043008 0.000701234 8 1 0.000016996 0.000122455 0.001125966 9 6 0.001906374 0.001716103 0.003399700 10 1 -0.000016123 -0.000122893 -0.001126479 11 1 -0.000651141 -0.001042193 -0.000700872 12 6 0.000160970 0.001377998 -0.001290899 13 1 -0.000357333 -0.000401490 0.000292438 14 6 0.000198384 -0.000810915 -0.000288261 15 1 0.000263225 0.000142304 0.000112682 16 1 -0.000084074 -0.000208723 0.000111731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003400154 RMS 0.001047527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001500274 RMS 0.000439672 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= -1.47D-03 DEPred=-1.15D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4071D-01 Trust test= 1.28D+00 RLast= 1.14D-01 DXMaxT set to 3.41D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00648 0.00648 0.01719 0.01744 Eigenvalues --- 0.03196 0.03198 0.03198 0.03203 0.03876 Eigenvalues --- 0.03877 0.05333 0.05430 0.09364 0.09647 Eigenvalues --- 0.13019 0.13033 0.15932 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16220 0.21910 0.22001 Eigenvalues --- 0.22018 0.25299 0.27984 0.31461 0.34777 Eigenvalues --- 0.35331 0.35373 0.35424 0.36157 0.36366 Eigenvalues --- 0.36367 0.36648 0.36804 0.36807 0.38088 Eigenvalues --- 0.62899 0.63104 RFO step: Lambda=-1.81753686D-04 EMin= 2.30000060D-03 Quartic linear search produced a step of -0.00844. Iteration 1 RMS(Cart)= 0.00718979 RMS(Int)= 0.00006496 Iteration 2 RMS(Cart)= 0.00009667 RMS(Int)= 0.00003379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02610 0.00029 -0.00004 0.00084 0.00080 2.02691 R2 2.02838 0.00001 0.00000 0.00005 0.00005 2.02843 R3 2.48849 -0.00062 0.00003 -0.00106 -0.00103 2.48746 R4 2.03475 0.00014 -0.00001 0.00039 0.00038 2.03514 R5 2.86231 -0.00037 0.00015 -0.00153 -0.00138 2.86093 R6 2.05273 0.00010 -0.00002 0.00039 0.00037 2.05311 R7 2.05218 0.00021 -0.00003 0.00072 0.00069 2.05286 R8 2.90986 -0.00150 0.00014 -0.00629 -0.00615 2.90371 R9 2.05218 0.00021 -0.00003 0.00072 0.00069 2.05286 R10 2.05273 0.00010 -0.00002 0.00039 0.00037 2.05311 R11 2.86231 -0.00037 0.00015 -0.00153 -0.00138 2.86093 R12 2.03475 0.00014 -0.00001 0.00039 0.00038 2.03514 R13 2.48849 -0.00062 0.00003 -0.00106 -0.00103 2.48746 R14 2.02610 0.00029 -0.00004 0.00084 0.00080 2.02691 R15 2.02838 0.00001 0.00000 0.00005 0.00005 2.02843 A1 2.02387 0.00005 -0.00004 0.00035 0.00030 2.02417 A2 2.14554 -0.00005 0.00008 -0.00027 -0.00020 2.14534 A3 2.11378 0.00000 -0.00003 -0.00007 -0.00011 2.11367 A4 2.07183 0.00025 -0.00016 0.00133 0.00106 2.07288 A5 2.22222 -0.00085 0.00018 -0.00366 -0.00359 2.21862 A6 1.98898 0.00060 -0.00002 0.00280 0.00267 1.99165 A7 1.88993 -0.00030 -0.00010 -0.00105 -0.00118 1.88875 A8 1.89283 -0.00003 -0.00008 -0.00106 -0.00115 1.89168 A9 1.99990 -0.00006 0.00039 0.00158 0.00195 2.00185 A10 1.87551 -0.00077 -0.00007 -0.01189 -0.01197 1.86354 A11 1.89914 0.00081 -0.00005 0.00856 0.00851 1.90765 A12 1.90275 0.00028 -0.00011 0.00278 0.00267 1.90543 A13 1.90276 0.00028 -0.00011 0.00278 0.00267 1.90542 A14 1.89914 0.00081 -0.00005 0.00857 0.00851 1.90765 A15 1.99990 -0.00006 0.00039 0.00158 0.00195 2.00185 A16 1.87551 -0.00077 -0.00007 -0.01189 -0.01197 1.86354 A17 1.89283 -0.00003 -0.00008 -0.00107 -0.00115 1.89168 A18 1.88993 -0.00030 -0.00010 -0.00104 -0.00118 1.88875 A19 1.98898 0.00060 -0.00002 0.00280 0.00267 1.99165 A20 2.22222 -0.00085 0.00018 -0.00366 -0.00359 2.21862 A21 2.07183 0.00025 -0.00016 0.00133 0.00106 2.07288 A22 2.14554 -0.00005 0.00008 -0.00027 -0.00020 2.14534 A23 2.11378 0.00000 -0.00003 -0.00007 -0.00011 2.11367 A24 2.02387 0.00005 -0.00004 0.00034 0.00030 2.02417 D1 3.13640 0.00016 0.00007 0.01135 0.01141 -3.13538 D2 0.01561 -0.00037 -0.00011 -0.01808 -0.01818 -0.00258 D3 -0.00586 0.00005 0.00004 0.00812 0.00816 0.00230 D4 -3.12665 -0.00048 -0.00013 -0.02131 -0.02143 3.13511 D5 2.12094 0.00085 0.00013 0.01877 0.01889 2.13983 D6 -2.13212 -0.00024 -0.00005 0.00359 0.00355 -2.12858 D7 -0.00218 0.00006 0.00001 0.00746 0.00747 0.00529 D8 -1.00069 0.00034 -0.00003 -0.00946 -0.00951 -1.01020 D9 1.02943 -0.00075 -0.00021 -0.02465 -0.02486 1.00458 D10 -3.12381 -0.00044 -0.00015 -0.02077 -0.02093 3.13844 D11 1.01717 -0.00013 -0.00008 -0.00199 -0.00207 1.01510 D12 -1.02341 0.00018 0.00009 0.00589 0.00600 -1.01741 D13 -3.14149 0.00000 0.00000 -0.00020 -0.00020 3.14150 D14 -1.10092 -0.00031 -0.00018 -0.00807 -0.00826 -1.10917 D15 -3.14149 0.00000 0.00000 -0.00019 -0.00019 3.14150 D16 1.02362 -0.00018 -0.00009 -0.00628 -0.00639 1.01722 D17 -3.14149 0.00000 0.00000 -0.00019 -0.00019 3.14150 D18 1.10112 0.00031 0.00017 0.00768 0.00787 1.10899 D19 -1.01696 0.00013 0.00008 0.00159 0.00167 -1.01529 D20 3.12383 0.00044 0.00015 0.02074 0.02090 -3.13846 D21 0.00220 -0.00006 -0.00001 -0.00749 -0.00751 -0.00531 D22 -1.02941 0.00074 0.00021 0.02461 0.02482 -1.00459 D23 2.13214 0.00024 0.00005 -0.00363 -0.00359 2.12855 D24 1.00071 -0.00034 0.00003 0.00942 0.00947 1.01018 D25 -2.12092 -0.00085 -0.00013 -0.01881 -0.01894 -2.13986 D26 -0.01562 0.00037 0.00011 0.01810 0.01820 0.00257 D27 3.12665 0.00048 0.00013 0.02131 0.02143 -3.13511 D28 -3.13642 -0.00016 -0.00007 -0.01133 -0.01139 3.13537 D29 0.00585 -0.00005 -0.00004 -0.00812 -0.00816 -0.00231 Item Value Threshold Converged? Maximum Force 0.001500 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.018836 0.001800 NO RMS Displacement 0.007216 0.001200 NO Predicted change in Energy=-9.237856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.163122 -1.231503 -0.917120 2 1 0 1.430103 -1.469487 -1.663110 3 1 0 3.146582 -1.629337 -1.080577 4 6 0 1.894803 -0.494388 0.139918 5 1 0 2.683752 -0.292050 0.844499 6 6 0 0.567231 0.138343 0.499378 7 1 0 0.275306 -0.220051 1.482599 8 1 0 0.711681 1.211452 0.587021 9 6 0 -0.567189 -0.138237 -0.499452 10 1 0 -0.711574 -1.211350 -0.587164 11 1 0 -0.275304 0.220240 -1.482653 12 6 0 -1.894795 0.494383 -0.139924 13 1 0 -2.683741 0.292055 -0.844512 14 6 0 -2.163148 1.231390 0.917182 15 1 0 -1.430136 1.469350 1.663186 16 1 0 -3.146629 1.629153 1.080682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072592 0.000000 3 H 1.073398 1.819669 0.000000 4 C 1.316307 2.101827 2.084387 0.000000 5 H 2.063233 3.040740 2.389240 1.076947 0.000000 6 C 2.535708 2.829491 3.503427 1.513938 2.187238 7 H 3.216448 3.576329 4.098803 2.121514 2.492583 8 H 3.215144 3.573045 4.096304 2.123574 2.493166 9 C 2.970568 2.667490 4.043906 2.568471 3.521148 10 H 2.893641 2.410617 3.911974 2.799266 3.797765 11 H 2.893667 2.407520 3.910486 2.802285 3.799223 12 C 4.477657 4.151124 5.550721 3.926454 4.748754 13 H 5.081199 4.549378 6.143300 4.748754 5.657200 14 C 5.305386 5.183058 6.353584 4.477657 5.081200 15 H 5.183059 5.280339 6.170612 4.151125 4.549380 16 H 6.353584 6.170611 7.409001 5.550721 6.143301 6 7 8 9 10 6 C 0.000000 7 H 1.086457 0.000000 8 H 1.086329 1.744042 0.000000 9 C 1.536576 2.155230 2.153507 0.000000 10 H 2.153506 2.498104 3.045379 1.086329 0.000000 11 H 2.155231 3.047909 2.498038 1.086457 1.744042 12 C 2.568471 2.802202 2.799349 1.513938 2.123573 13 H 3.521148 3.799165 3.797824 2.187238 2.493169 14 C 2.970569 2.893516 2.893794 2.535708 3.215136 15 H 2.667490 2.407327 2.410814 2.829491 3.573033 16 H 4.043907 3.910336 3.912126 3.503427 4.096298 11 12 13 14 15 11 H 0.000000 12 C 2.121516 0.000000 13 H 2.492579 1.076947 0.000000 14 C 3.216456 1.316307 2.063233 0.000000 15 H 3.576342 2.101827 3.040740 1.072592 0.000000 16 H 4.098808 2.084387 2.389240 1.073398 1.819669 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 -2.610457 0.471480 0.000232 2 1 0 -2.198539 1.461820 -0.001221 3 1 0 -3.681967 0.407956 -0.003334 4 6 0 -1.864951 -0.613363 0.001896 5 1 0 -2.349426 -1.575173 -0.002562 6 6 0 -0.352600 -0.682598 -0.001018 7 1 0 -0.036937 -1.251045 0.869392 8 1 0 -0.037080 -1.245924 -0.874643 9 6 0 0.352600 0.682597 0.000885 10 1 0 0.037006 1.245959 0.874461 11 1 0 0.037010 1.251009 -0.869574 12 6 0 1.864951 0.613363 -0.001896 13 1 0 2.349426 1.575173 0.002550 14 6 0 2.610457 -0.471479 -0.000099 15 1 0 2.198539 -1.461820 0.001382 16 1 0 3.681968 -0.407955 0.003552 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3499855 1.6774202 1.4878132 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1939651436 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000354 -0.000050 0.000166 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689060067 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 0.000108245 -0.000018848 -0.000246173 2 1 0.000033902 -0.000109017 0.000118457 3 1 -0.000052417 -0.000171609 0.000022179 4 6 0.000370013 0.000964983 -0.000148702 5 1 -0.000125542 -0.000305679 0.000082307 6 6 -0.000513568 -0.000724776 -0.000945778 7 1 -0.000327576 0.000093765 0.000098989 8 1 0.000210991 0.000180191 0.000128256 9 6 0.000513118 0.000723626 0.000946514 10 1 -0.000211828 -0.000179677 -0.000127741 11 1 0.000328410 -0.000094363 -0.000099445 12 6 -0.000369823 -0.000964701 0.000148502 13 1 0.000125634 0.000306105 -0.000082564 14 6 -0.000108109 0.000019156 0.000245927 15 1 -0.000033761 0.000109519 -0.000118751 16 1 0.000052314 0.000171326 -0.000021977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964983 RMS 0.000367496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813710 RMS 0.000187115 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.56D-05 DEPred=-9.24D-05 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 7.67D-02 DXNew= 5.7301D-01 2.2999D-01 Trust test= 8.19D-01 RLast= 7.67D-02 DXMaxT set to 3.41D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00230 0.00647 0.00648 0.01718 0.02190 Eigenvalues --- 0.03124 0.03198 0.03198 0.03388 0.03799 Eigenvalues --- 0.03836 0.04950 0.05298 0.09178 0.09702 Eigenvalues --- 0.13048 0.13746 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16048 0.16356 0.21884 0.21991 Eigenvalues --- 0.22000 0.24814 0.27210 0.31461 0.35035 Eigenvalues --- 0.35331 0.35370 0.35424 0.36006 0.36367 Eigenvalues --- 0.36397 0.36648 0.36806 0.36807 0.38092 Eigenvalues --- 0.62899 0.63563 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.54435643D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85089 0.14911 Iteration 1 RMS(Cart)= 0.00180753 RMS(Int)= 0.00000634 Iteration 2 RMS(Cart)= 0.00001068 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02691 -0.00008 -0.00012 0.00005 -0.00007 2.02683 R2 2.02843 0.00001 -0.00001 0.00004 0.00004 2.02847 R3 2.48746 0.00027 0.00015 0.00007 0.00022 2.48768 R4 2.03514 -0.00010 -0.00006 -0.00012 -0.00017 2.03496 R5 2.86093 0.00018 0.00021 0.00002 0.00023 2.86116 R6 2.05311 0.00015 -0.00006 0.00048 0.00042 2.05353 R7 2.05286 0.00022 -0.00010 0.00074 0.00064 2.05350 R8 2.90371 -0.00081 0.00092 -0.00440 -0.00348 2.90023 R9 2.05286 0.00022 -0.00010 0.00074 0.00064 2.05350 R10 2.05311 0.00015 -0.00006 0.00048 0.00042 2.05353 R11 2.86093 0.00018 0.00021 0.00002 0.00023 2.86116 R12 2.03514 -0.00010 -0.00006 -0.00012 -0.00017 2.03496 R13 2.48746 0.00027 0.00015 0.00007 0.00022 2.48768 R14 2.02691 -0.00008 -0.00012 0.00005 -0.00007 2.02683 R15 2.02843 0.00001 -0.00001 0.00004 0.00004 2.02847 A1 2.02417 -0.00006 -0.00004 -0.00020 -0.00026 2.02392 A2 2.14534 -0.00002 0.00003 -0.00022 -0.00019 2.14515 A3 2.11367 0.00008 0.00002 0.00044 0.00045 2.11412 A4 2.07288 -0.00006 -0.00016 0.00011 -0.00004 2.07285 A5 2.21862 0.00004 0.00054 -0.00090 -0.00036 2.21826 A6 1.99165 0.00002 -0.00040 0.00082 0.00043 1.99208 A7 1.88875 0.00018 0.00018 0.00165 0.00183 1.89058 A8 1.89168 -0.00029 0.00017 -0.00192 -0.00175 1.88993 A9 2.00185 0.00031 -0.00029 0.00170 0.00141 2.00325 A10 1.86354 -0.00001 0.00179 -0.00401 -0.00222 1.86132 A11 1.90765 -0.00034 -0.00127 0.00044 -0.00083 1.90682 A12 1.90543 0.00014 -0.00040 0.00169 0.00129 1.90672 A13 1.90542 0.00014 -0.00040 0.00169 0.00130 1.90672 A14 1.90765 -0.00034 -0.00127 0.00043 -0.00084 1.90682 A15 2.00185 0.00031 -0.00029 0.00170 0.00141 2.00326 A16 1.86354 -0.00001 0.00179 -0.00401 -0.00222 1.86132 A17 1.89168 -0.00029 0.00017 -0.00192 -0.00175 1.88993 A18 1.88875 0.00018 0.00018 0.00164 0.00182 1.89058 A19 1.99165 0.00002 -0.00040 0.00082 0.00043 1.99208 A20 2.21862 0.00004 0.00054 -0.00090 -0.00036 2.21826 A21 2.07288 -0.00006 -0.00016 0.00011 -0.00004 2.07285 A22 2.14534 -0.00002 0.00003 -0.00022 -0.00019 2.14515 A23 2.11367 0.00008 0.00002 0.00044 0.00045 2.11412 A24 2.02417 -0.00006 -0.00004 -0.00020 -0.00026 2.02392 D1 -3.13538 -0.00024 -0.00170 -0.00643 -0.00813 3.13968 D2 -0.00258 0.00000 0.00271 -0.00166 0.00105 -0.00153 D3 0.00230 0.00002 -0.00122 -0.00024 -0.00145 0.00085 D4 3.13511 0.00027 0.00319 0.00453 0.00772 -3.14036 D5 2.13983 -0.00012 -0.00282 -0.00002 -0.00283 2.13700 D6 -2.12858 -0.00019 -0.00053 -0.00487 -0.00540 -2.13398 D7 0.00529 -0.00003 -0.00111 -0.00297 -0.00409 0.00120 D8 -1.01020 0.00011 0.00142 0.00456 0.00598 -1.00422 D9 1.00458 0.00005 0.00371 -0.00030 0.00341 1.00798 D10 3.13844 0.00021 0.00312 0.00160 0.00472 -3.14002 D11 1.01510 0.00007 0.00031 0.00017 0.00048 1.01558 D12 -1.01741 0.00019 -0.00089 0.00378 0.00288 -1.01453 D13 3.14150 0.00000 0.00003 0.00013 0.00016 -3.14153 D14 -1.10917 -0.00012 0.00123 -0.00348 -0.00225 -1.11142 D15 3.14150 0.00000 0.00003 0.00012 0.00015 -3.14153 D16 1.01722 -0.00019 0.00095 -0.00352 -0.00257 1.01465 D17 3.14150 0.00000 0.00003 0.00012 0.00015 -3.14153 D18 1.10899 0.00013 -0.00117 0.00373 0.00256 1.11155 D19 -1.01529 -0.00007 -0.00025 0.00008 -0.00016 -1.01545 D20 -3.13846 -0.00021 -0.00312 -0.00159 -0.00470 3.14003 D21 -0.00531 0.00003 0.00112 0.00300 0.00413 -0.00118 D22 -1.00459 -0.00005 -0.00370 0.00032 -0.00338 -1.00798 D23 2.12855 0.00019 0.00054 0.00491 0.00545 2.13400 D24 1.01018 -0.00011 -0.00141 -0.00454 -0.00595 1.00423 D25 -2.13986 0.00012 0.00282 0.00005 0.00288 -2.13698 D26 0.00257 0.00000 -0.00271 0.00167 -0.00104 0.00153 D27 -3.13511 -0.00027 -0.00320 -0.00453 -0.00772 3.14035 D28 3.13537 0.00024 0.00170 0.00646 0.00815 -3.13966 D29 -0.00231 -0.00002 0.00122 0.00026 0.00147 -0.00084 Item Value Threshold Converged? Maximum Force 0.000814 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.005425 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy=-1.174644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164198 -1.230007 -0.918385 2 1 0 1.430444 -1.470679 -1.662732 3 1 0 3.146565 -1.631378 -1.079882 4 6 0 1.895919 -0.491520 0.137853 5 1 0 2.683561 -0.292684 0.844750 6 6 0 0.566943 0.137925 0.498402 7 1 0 0.274743 -0.220574 1.481750 8 1 0 0.711324 1.211174 0.588594 9 6 0 -0.566958 -0.138004 -0.498361 10 1 0 -0.711381 -1.211251 -0.588508 11 1 0 -0.274732 0.220439 -1.481722 12 6 0 -1.895912 0.491512 -0.137858 13 1 0 -2.683555 0.292672 -0.844752 14 6 0 -2.164168 1.230074 0.918334 15 1 0 -1.430408 1.470769 1.662668 16 1 0 -3.146520 1.631494 1.079800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072553 0.000000 3 H 1.073418 1.819508 0.000000 4 C 1.316425 2.101792 2.084771 0.000000 5 H 2.063239 3.040631 2.389703 1.076855 0.000000 6 C 2.535694 2.829089 3.503693 1.514058 2.187567 7 H 3.217086 3.575777 4.098742 2.123130 2.492663 8 H 3.215772 3.574624 4.098086 2.122639 2.493375 9 C 2.971212 2.668594 4.044574 2.568171 3.520475 10 H 2.894499 2.410120 3.911739 2.800648 3.797845 11 H 2.893012 2.408375 3.911006 2.800292 3.798324 12 C 4.478542 4.152117 5.551634 3.926875 4.748900 13 H 5.081798 4.550108 6.143903 4.748899 5.657118 14 C 5.306626 5.184323 6.354892 4.478542 5.081799 15 H 5.184323 5.281560 6.171999 4.152118 4.550109 16 H 6.354892 6.171998 7.410363 5.551634 6.143904 6 7 8 9 10 6 C 0.000000 7 H 1.086681 0.000000 8 H 1.086666 1.743052 0.000000 9 C 1.534733 2.153165 2.153082 0.000000 10 H 2.153082 2.497970 3.045949 1.086666 0.000000 11 H 2.153165 3.046077 2.498014 1.086681 1.743052 12 C 2.568171 2.800346 2.800594 1.514058 2.122640 13 H 3.520475 3.798363 3.797806 2.187567 2.493374 14 C 2.971212 2.893114 2.894398 2.535694 3.215778 15 H 2.668595 2.408508 2.409988 2.829089 3.574636 16 H 4.044574 3.911108 3.911639 3.503693 4.098091 11 12 13 14 15 11 H 0.000000 12 C 2.123129 0.000000 13 H 2.492665 1.076855 0.000000 14 C 3.217079 1.316425 2.063239 0.000000 15 H 3.575765 2.101792 3.040631 1.072553 0.000000 16 H 4.098736 2.084771 2.389703 1.073418 1.819508 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 -2.611133 0.471224 -0.000447 2 1 0 -2.199414 1.461607 0.000192 3 1 0 -3.682673 0.407781 0.000995 4 6 0 -1.865150 -0.613434 0.000065 5 1 0 -2.349273 -1.575329 0.001169 6 6 0 -0.352625 -0.681548 -0.000266 7 1 0 -0.036041 -1.249176 0.870624 8 1 0 -0.037036 -1.247747 -0.872427 9 6 0 0.352625 0.681548 0.000355 10 1 0 0.037084 1.247723 0.872549 11 1 0 0.035993 1.249199 -0.870502 12 6 0 1.865150 0.613434 -0.000063 13 1 0 2.349272 1.575330 -0.001161 14 6 0 2.611134 -0.471224 0.000358 15 1 0 2.199415 -1.461607 -0.000307 16 1 0 3.682673 -0.407780 -0.001144 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3608240 1.6767744 1.4874595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1969390458 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 -0.000010 -0.000040 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689069986 A.U. after 8 cycles NFock= 8 Conv=0.99D-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 -0.000022957 -0.000243525 0.000029408 2 1 0.000056812 0.000076678 -0.000027732 3 1 0.000005454 0.000057578 -0.000054681 4 6 0.000005113 0.000015881 0.000127794 5 1 -0.000037413 0.000033882 -0.000048053 6 6 0.000043757 0.000047449 -0.000018333 7 1 0.000011245 -0.000097514 0.000005844 8 1 -0.000005113 0.000078050 -0.000043236 9 6 -0.000043583 -0.000046860 0.000017949 10 1 0.000005713 -0.000078337 0.000042879 11 1 -0.000011802 0.000097938 -0.000005571 12 6 -0.000005025 -0.000015595 -0.000127955 13 1 0.000037212 -0.000034514 0.000048439 14 6 0.000023032 0.000243699 -0.000029525 15 1 -0.000057015 -0.000077343 0.000028153 16 1 -0.000005428 -0.000057467 0.000054622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243699 RMS 0.000070919 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 0.000111846 RMS 0.000045894 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.92D-06 DEPred=-1.17D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 5.7301D-01 7.2183D-02 Trust test= 8.44D-01 RLast= 2.41D-02 DXMaxT set to 3.41D-01 ITU= 1 1 1 0 0 DSYEVD-2 returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761834 trying DSYEV. Eigenvalues --- 0.00230 0.00646 0.00648 0.01718 0.02140 Eigenvalues --- 0.03198 0.03198 0.03200 0.03739 0.03824 Eigenvalues --- 0.04124 0.05131 0.05293 0.09151 0.09719 Eigenvalues --- 0.13059 0.13980 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16073 0.16506 0.21769 0.21988 Eigenvalues --- 0.22000 0.24033 0.27495 0.31461 0.34788 Eigenvalues --- 0.35331 0.35357 0.35424 0.35999 0.36367 Eigenvalues --- 0.36372 0.36648 0.36807 0.36807 0.38283 Eigenvalues --- 0.62899 0.63370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.03651707D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83586 0.13920 0.02494 Iteration 1 RMS(Cart)= 0.00052275 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02683 -0.00004 -0.00001 -0.00008 -0.00009 2.02674 R2 2.02847 -0.00001 -0.00001 -0.00001 -0.00002 2.02845 R3 2.48768 0.00011 -0.00001 0.00017 0.00016 2.48785 R4 2.03496 -0.00005 0.00002 -0.00015 -0.00013 2.03483 R5 2.86116 0.00002 0.00000 0.00006 0.00005 2.86121 R6 2.05353 0.00003 -0.00008 0.00018 0.00010 2.05363 R7 2.05350 0.00007 -0.00012 0.00032 0.00020 2.05370 R8 2.90023 0.00002 0.00072 -0.00080 -0.00007 2.90015 R9 2.05350 0.00007 -0.00012 0.00032 0.00020 2.05370 R10 2.05353 0.00003 -0.00008 0.00018 0.00010 2.05363 R11 2.86116 0.00002 0.00000 0.00006 0.00005 2.86121 R12 2.03496 -0.00005 0.00002 -0.00015 -0.00013 2.03483 R13 2.48768 0.00011 -0.00001 0.00017 0.00016 2.48785 R14 2.02683 -0.00004 -0.00001 -0.00008 -0.00009 2.02674 R15 2.02847 -0.00001 -0.00001 -0.00001 -0.00002 2.02845 A1 2.02392 -0.00002 0.00003 -0.00016 -0.00012 2.02379 A2 2.14515 0.00000 0.00004 -0.00003 0.00001 2.14516 A3 2.11412 0.00002 -0.00007 0.00019 0.00011 2.11423 A4 2.07285 -0.00001 -0.00002 0.00002 0.00000 2.07285 A5 2.21826 0.00005 0.00015 0.00006 0.00021 2.21847 A6 1.99208 -0.00004 -0.00014 -0.00008 -0.00021 1.99187 A7 1.89058 -0.00006 -0.00027 -0.00019 -0.00046 1.89012 A8 1.88993 0.00000 0.00032 -0.00018 0.00013 1.89006 A9 2.00325 0.00008 -0.00028 0.00046 0.00018 2.00344 A10 1.86132 0.00005 0.00066 -0.00009 0.00057 1.86189 A11 1.90682 -0.00002 -0.00008 -0.00023 -0.00031 1.90651 A12 1.90672 -0.00005 -0.00028 0.00019 -0.00009 1.90663 A13 1.90672 -0.00005 -0.00028 0.00019 -0.00009 1.90663 A14 1.90682 -0.00002 -0.00007 -0.00023 -0.00031 1.90651 A15 2.00326 0.00008 -0.00028 0.00046 0.00018 2.00344 A16 1.86132 0.00005 0.00066 -0.00009 0.00057 1.86189 A17 1.88993 0.00000 0.00032 -0.00018 0.00013 1.89006 A18 1.89058 -0.00006 -0.00027 -0.00018 -0.00045 1.89012 A19 1.99208 -0.00004 -0.00014 -0.00008 -0.00021 1.99187 A20 2.21826 0.00005 0.00015 0.00006 0.00021 2.21847 A21 2.07285 -0.00001 -0.00002 0.00002 0.00000 2.07285 A22 2.14515 0.00000 0.00004 -0.00003 0.00001 2.14516 A23 2.11412 0.00002 -0.00007 0.00019 0.00011 2.11423 A24 2.02392 -0.00002 0.00003 -0.00016 -0.00012 2.02379 D1 3.13968 0.00009 0.00105 0.00102 0.00207 -3.14144 D2 -0.00153 0.00007 0.00028 0.00147 0.00176 0.00023 D3 0.00085 -0.00006 0.00004 -0.00140 -0.00136 -0.00051 D4 -3.14036 -0.00008 -0.00073 -0.00094 -0.00168 3.14115 D5 2.13700 -0.00001 -0.00001 -0.00073 -0.00073 2.13627 D6 -2.13398 0.00002 0.00080 -0.00102 -0.00023 -2.13421 D7 0.00120 0.00001 0.00049 -0.00060 -0.00011 0.00109 D8 -1.00422 -0.00003 -0.00074 -0.00029 -0.00104 -1.00525 D9 1.00798 0.00000 0.00006 -0.00059 -0.00053 1.00746 D10 -3.14002 -0.00001 -0.00025 -0.00016 -0.00042 -3.14044 D11 1.01558 -0.00002 -0.00003 -0.00032 -0.00034 1.01523 D12 -1.01453 -0.00004 -0.00062 -0.00018 -0.00081 -1.01534 D13 -3.14153 0.00000 -0.00002 -0.00009 -0.00011 3.14154 D14 -1.11142 0.00002 0.00058 -0.00022 0.00036 -1.11107 D15 -3.14153 0.00000 -0.00002 -0.00009 -0.00011 3.14155 D16 1.01465 0.00004 0.00058 0.00001 0.00059 1.01524 D17 -3.14153 0.00000 -0.00002 -0.00009 -0.00011 3.14155 D18 1.11155 -0.00002 -0.00062 0.00005 -0.00057 1.11098 D19 -1.01545 0.00002 -0.00001 0.00014 0.00012 -1.01533 D20 3.14003 0.00001 0.00025 0.00016 0.00041 3.14043 D21 -0.00118 -0.00001 -0.00049 0.00058 0.00009 -0.00110 D22 -1.00798 0.00000 -0.00006 0.00058 0.00052 -1.00746 D23 2.13400 -0.00002 -0.00080 0.00100 0.00019 2.13419 D24 1.00423 0.00003 0.00074 0.00028 0.00102 1.00525 D25 -2.13698 0.00001 0.00000 0.00070 0.00070 -2.13628 D26 0.00153 -0.00007 -0.00028 -0.00148 -0.00176 -0.00023 D27 3.14035 0.00008 0.00073 0.00095 0.00168 -3.14115 D28 -3.13966 -0.00009 -0.00105 -0.00105 -0.00210 3.14143 D29 -0.00084 0.00006 -0.00004 0.00139 0.00135 0.00051 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.001881 0.001800 NO RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-7.493818D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164307 -1.231002 -0.917993 2 1 0 1.431061 -1.470713 -1.663082 3 1 0 3.147004 -1.631314 -1.080048 4 6 0 1.895937 -0.491885 0.137890 5 1 0 2.683531 -0.292497 0.844578 6 6 0 0.567069 0.137983 0.498214 7 1 0 0.274894 -0.220862 1.481503 8 1 0 0.711569 1.211343 0.588151 9 6 0 -0.567044 -0.137931 -0.498255 10 1 0 -0.711512 -1.211293 -0.588227 11 1 0 -0.274889 0.220956 -1.481535 12 6 0 -1.895928 0.491883 -0.137897 13 1 0 -2.683522 0.292498 -0.844587 14 6 0 -2.164315 1.230943 0.918020 15 1 0 -1.431073 1.470639 1.663119 16 1 0 -3.147025 1.631215 1.080101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072506 0.000000 3 H 1.073409 1.819391 0.000000 4 C 1.316512 2.101836 2.084908 0.000000 5 H 2.063259 3.040597 2.389858 1.076786 0.000000 6 C 2.535927 2.829414 3.503910 1.514086 2.187394 7 H 3.216806 3.575928 4.098772 2.122859 2.492456 8 H 3.216203 3.574793 4.098162 2.122840 2.493176 9 C 2.971744 2.669373 4.045100 2.568314 3.520416 10 H 2.894731 2.411064 3.912347 2.800640 3.797819 11 H 2.894035 2.409350 3.911707 2.800565 3.798247 12 C 4.479106 4.152930 5.552187 3.927098 4.748890 13 H 5.082114 4.550674 6.144227 4.748890 5.656921 14 C 5.307455 5.185341 6.355699 4.479106 5.082113 15 H 5.185341 5.282706 6.172996 4.152930 4.550674 16 H 6.355699 6.172996 7.411150 5.552187 6.144227 6 7 8 9 10 6 C 0.000000 7 H 1.086735 0.000000 8 H 1.086771 1.743553 0.000000 9 C 1.534696 2.152947 2.153061 0.000000 10 H 2.153060 2.497545 3.046013 1.086771 0.000000 11 H 2.152947 3.045826 2.497512 1.086735 1.743553 12 C 2.568314 2.800523 2.800681 1.514086 2.122839 13 H 3.520416 3.798217 3.797849 2.187394 2.493176 14 C 2.971743 2.893958 2.894807 2.535927 3.216199 15 H 2.669373 2.409250 2.411164 2.829414 3.574785 16 H 4.045099 3.911629 3.912424 3.503910 4.098157 11 12 13 14 15 11 H 0.000000 12 C 2.122860 0.000000 13 H 2.492455 1.076786 0.000000 14 C 3.216810 1.316512 2.063259 0.000000 15 H 3.575936 2.101836 3.040597 1.072506 0.000000 16 H 4.098777 2.084908 2.389858 1.073409 1.819391 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 -2.611566 0.471160 0.000023 2 1 0 -2.200107 1.461599 -0.000692 3 1 0 -3.683091 0.407586 0.000045 4 6 0 -1.865280 -0.613395 0.000132 5 1 0 -2.349145 -1.575343 0.000729 6 6 0 -0.352726 -0.681474 -0.000412 7 1 0 -0.036445 -1.248794 0.870856 8 1 0 -0.037074 -1.247652 -0.872696 9 6 0 0.352726 0.681474 0.000345 10 1 0 0.037038 1.247669 0.872604 11 1 0 0.036482 1.248776 -0.870948 12 6 0 1.865281 0.613395 -0.000134 13 1 0 2.349145 1.575343 -0.000733 14 6 0 2.611566 -0.471160 0.000044 15 1 0 2.200107 -1.461599 0.000778 16 1 0 3.683091 -0.407587 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3623371 1.6763260 1.4871479 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1847530493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.06D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000004 -0.000012 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722892. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070612 A.U. after 8 cycles NFock= 8 Conv=0.16D-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 0.000011211 0.000056096 -0.000011699 2 1 -0.000009824 -0.000012882 0.000005804 3 1 -0.000008008 -0.000018087 0.000014461 4 6 0.000002845 -0.000034620 0.000000146 5 1 0.000001321 0.000010233 -0.000004868 6 6 0.000011993 0.000014519 0.000046958 7 1 0.000016032 -0.000005189 0.000007562 8 1 -0.000005697 -0.000015046 -0.000003000 9 6 -0.000012071 -0.000014840 -0.000046764 10 1 0.000005208 0.000015277 0.000003274 11 1 -0.000015575 0.000004835 -0.000007764 12 6 -0.000002952 0.000034306 0.000000055 13 1 -0.000001182 -0.000009772 0.000004584 14 6 -0.000011286 -0.000056344 0.000011855 15 1 0.000009967 0.000013381 -0.000006115 16 1 0.000008021 0.000018132 -0.000014488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056344 RMS 0.000019163 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 0.000049737 RMS 0.000011546 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.26D-07 DEPred=-7.49D-07 R= 8.36D-01 Trust test= 8.36D-01 RLast= 5.64D-03 DXMaxT set to 3.41D-01 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.00230 0.00627 0.00648 0.01718 0.02198 Eigenvalues --- 0.03165 0.03198 0.03198 0.03779 0.03824 Eigenvalues --- 0.04865 0.05197 0.05294 0.09139 0.09719 Eigenvalues --- 0.13059 0.13809 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16079 0.16573 0.21989 0.22000 Eigenvalues --- 0.22013 0.24983 0.27413 0.31461 0.34651 Eigenvalues --- 0.35331 0.35424 0.35477 0.36096 0.36312 Eigenvalues --- 0.36367 0.36648 0.36807 0.36809 0.38506 Eigenvalues --- 0.62899 0.63806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.53315803D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.78164 0.18092 0.03248 0.00496 Iteration 1 RMS(Cart)= 0.00026589 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02674 0.00001 0.00002 -0.00001 0.00001 2.02675 R2 2.02845 0.00000 0.00000 -0.00001 -0.00001 2.02844 R3 2.48785 -0.00002 -0.00004 0.00002 -0.00002 2.48783 R4 2.03483 0.00000 0.00003 -0.00004 -0.00001 2.03483 R5 2.86121 0.00000 -0.00001 0.00001 0.00000 2.86121 R6 2.05363 0.00000 -0.00004 0.00005 0.00001 2.05364 R7 2.05370 -0.00002 -0.00007 0.00004 -0.00004 2.05366 R8 2.90015 0.00005 0.00018 0.00001 0.00018 2.90034 R9 2.05370 -0.00002 -0.00007 0.00004 -0.00004 2.05366 R10 2.05363 0.00000 -0.00004 0.00005 0.00001 2.05364 R11 2.86121 0.00000 -0.00001 0.00001 0.00000 2.86121 R12 2.03483 0.00000 0.00003 -0.00004 -0.00001 2.03483 R13 2.48785 -0.00002 -0.00004 0.00002 -0.00002 2.48783 R14 2.02674 0.00001 0.00002 -0.00001 0.00001 2.02675 R15 2.02845 0.00000 0.00000 -0.00001 -0.00001 2.02844 A1 2.02379 0.00000 0.00003 -0.00002 0.00001 2.02381 A2 2.14516 0.00000 0.00001 -0.00002 -0.00001 2.14515 A3 2.11423 0.00000 -0.00004 0.00004 0.00000 2.11423 A4 2.07285 0.00001 0.00000 0.00002 0.00002 2.07287 A5 2.21847 -0.00001 -0.00001 -0.00001 -0.00002 2.21845 A6 1.99187 0.00000 0.00002 -0.00002 0.00000 1.99187 A7 1.89012 -0.00001 0.00004 -0.00013 -0.00010 1.89003 A8 1.89006 0.00001 0.00004 -0.00001 0.00003 1.89009 A9 2.00344 -0.00001 -0.00010 0.00007 -0.00003 2.00340 A10 1.86189 0.00000 0.00002 0.00004 0.00006 1.86195 A11 1.90651 0.00002 0.00006 0.00006 0.00012 1.90663 A12 1.90663 -0.00001 -0.00004 -0.00003 -0.00007 1.90656 A13 1.90663 -0.00001 -0.00004 -0.00002 -0.00007 1.90656 A14 1.90651 0.00002 0.00006 0.00006 0.00012 1.90663 A15 2.00344 -0.00001 -0.00010 0.00007 -0.00003 2.00340 A16 1.86189 0.00000 0.00002 0.00004 0.00006 1.86195 A17 1.89006 0.00001 0.00004 -0.00001 0.00003 1.89009 A18 1.89012 -0.00001 0.00004 -0.00014 -0.00010 1.89003 A19 1.99187 0.00000 0.00002 -0.00002 0.00000 1.99187 A20 2.21847 -0.00001 -0.00001 -0.00001 -0.00002 2.21845 A21 2.07285 0.00001 0.00000 0.00002 0.00002 2.07287 A22 2.14516 0.00000 0.00001 -0.00002 -0.00001 2.14515 A23 2.11423 0.00000 -0.00004 0.00004 0.00000 2.11423 A24 2.02379 0.00000 0.00003 -0.00002 0.00001 2.02381 D1 -3.14144 -0.00001 -0.00020 0.00002 -0.00018 3.14157 D2 0.00023 -0.00001 -0.00033 0.00002 -0.00031 -0.00008 D3 -0.00051 0.00002 0.00031 0.00020 0.00051 0.00000 D4 3.14115 0.00002 0.00018 0.00020 0.00039 3.14154 D5 2.13627 0.00000 0.00017 -0.00047 -0.00030 2.13597 D6 -2.13421 0.00000 0.00023 -0.00050 -0.00027 -2.13447 D7 0.00109 -0.00001 0.00014 -0.00050 -0.00036 0.00073 D8 -1.00525 0.00000 0.00005 -0.00047 -0.00042 -1.00568 D9 1.00746 0.00000 0.00011 -0.00050 -0.00039 1.00707 D10 -3.14044 -0.00001 0.00002 -0.00050 -0.00048 -3.14092 D11 1.01523 0.00000 0.00007 0.00005 0.00012 1.01535 D12 -1.01534 -0.00001 0.00004 -0.00002 0.00002 -1.01532 D13 3.14154 0.00000 0.00002 0.00006 0.00008 -3.14156 D14 -1.11107 0.00001 0.00005 0.00013 0.00018 -1.11089 D15 3.14155 0.00000 0.00002 0.00006 0.00008 -3.14156 D16 1.01524 0.00001 0.00000 0.00014 0.00014 1.01538 D17 3.14155 0.00000 0.00002 0.00006 0.00008 -3.14156 D18 1.11098 -0.00001 -0.00001 -0.00001 -0.00002 1.11095 D19 -1.01533 0.00000 -0.00003 0.00007 0.00004 -1.01529 D20 3.14043 0.00001 -0.00002 0.00050 0.00048 3.14092 D21 -0.00110 0.00001 -0.00014 0.00051 0.00038 -0.00072 D22 -1.00746 0.00000 -0.00011 0.00051 0.00040 -1.00706 D23 2.13419 0.00000 -0.00023 0.00052 0.00029 2.13448 D24 1.00525 0.00000 -0.00005 0.00048 0.00043 1.00568 D25 -2.13628 0.00000 -0.00017 0.00049 0.00032 -2.13596 D26 -0.00023 0.00001 0.00033 -0.00002 0.00031 0.00008 D27 -3.14115 -0.00002 -0.00018 -0.00021 -0.00040 -3.14154 D28 3.14143 0.00001 0.00021 -0.00001 0.00020 -3.14156 D29 0.00051 -0.00002 -0.00031 -0.00020 -0.00051 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000923 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-4.716164D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0868 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5347 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0868 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9549 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9085 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1366 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7654 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1091 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1255 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2961 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2925 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7886 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6784 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.235 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2418 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2418 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.235 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7886 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6784 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2925 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2961 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1255 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1091 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7654 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9085 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1366 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9549 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0089 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.013 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0294 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9748 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3992 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.281 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0622 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.5968 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.723 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.9338 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1686 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.1745 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0028 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -63.6595 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0026 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1691 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0026 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.6542 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.174 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9337 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0629 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.7233 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 122.2802 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 57.5966 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -122.4 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.0132 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9745 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0095 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.164307 -1.231002 -0.917993 2 1 0 1.431061 -1.470713 -1.663082 3 1 0 3.147004 -1.631314 -1.080048 4 6 0 1.895937 -0.491885 0.137890 5 1 0 2.683531 -0.292497 0.844578 6 6 0 0.567069 0.137983 0.498214 7 1 0 0.274894 -0.220862 1.481503 8 1 0 0.711569 1.211343 0.588151 9 6 0 -0.567044 -0.137931 -0.498255 10 1 0 -0.711512 -1.211293 -0.588227 11 1 0 -0.274889 0.220956 -1.481535 12 6 0 -1.895928 0.491883 -0.137897 13 1 0 -2.683522 0.292498 -0.844587 14 6 0 -2.164315 1.230943 0.918020 15 1 0 -1.431073 1.470639 1.663119 16 1 0 -3.147025 1.631215 1.080101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072506 0.000000 3 H 1.073409 1.819391 0.000000 4 C 1.316512 2.101836 2.084908 0.000000 5 H 2.063259 3.040597 2.389858 1.076786 0.000000 6 C 2.535927 2.829414 3.503910 1.514086 2.187394 7 H 3.216806 3.575928 4.098772 2.122859 2.492456 8 H 3.216203 3.574793 4.098162 2.122840 2.493176 9 C 2.971744 2.669373 4.045100 2.568314 3.520416 10 H 2.894731 2.411064 3.912347 2.800640 3.797819 11 H 2.894035 2.409350 3.911707 2.800565 3.798247 12 C 4.479106 4.152930 5.552187 3.927098 4.748890 13 H 5.082114 4.550674 6.144227 4.748890 5.656921 14 C 5.307455 5.185341 6.355699 4.479106 5.082113 15 H 5.185341 5.282706 6.172996 4.152930 4.550674 16 H 6.355699 6.172996 7.411150 5.552187 6.144227 6 7 8 9 10 6 C 0.000000 7 H 1.086735 0.000000 8 H 1.086771 1.743553 0.000000 9 C 1.534696 2.152947 2.153061 0.000000 10 H 2.153060 2.497545 3.046013 1.086771 0.000000 11 H 2.152947 3.045826 2.497512 1.086735 1.743553 12 C 2.568314 2.800523 2.800681 1.514086 2.122839 13 H 3.520416 3.798217 3.797849 2.187394 2.493176 14 C 2.971743 2.893958 2.894807 2.535927 3.216199 15 H 2.669373 2.409250 2.411164 2.829414 3.574785 16 H 4.045099 3.911629 3.912424 3.503910 4.098157 11 12 13 14 15 11 H 0.000000 12 C 2.122860 0.000000 13 H 2.492455 1.076786 0.000000 14 C 3.216810 1.316512 2.063259 0.000000 15 H 3.575936 2.101836 3.040597 1.072506 0.000000 16 H 4.098777 2.084908 2.389858 1.073409 1.819391 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 -2.611566 0.471160 0.000023 2 1 0 -2.200107 1.461599 -0.000692 3 1 0 -3.683091 0.407586 0.000045 4 6 0 -1.865280 -0.613395 0.000132 5 1 0 -2.349145 -1.575343 0.000729 6 6 0 -0.352726 -0.681474 -0.000412 7 1 0 -0.036445 -1.248794 0.870856 8 1 0 -0.037074 -1.247652 -0.872696 9 6 0 0.352726 0.681474 0.000345 10 1 0 0.037038 1.247669 0.872604 11 1 0 0.036482 1.248776 -0.870948 12 6 0 1.865281 0.613395 -0.000134 13 1 0 2.349145 1.575343 -0.000733 14 6 0 2.611566 -0.471160 0.000044 15 1 0 2.200107 -1.461599 0.000778 16 1 0 3.683091 -0.407587 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3623371 1.6763260 1.4871479 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17440 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15611 -1.10124 -1.05053 -0.97105 -0.88851 Alpha occ. eigenvalues -- -0.76701 -0.72463 -0.66168 -0.62847 -0.62775 Alpha occ. eigenvalues -- -0.57909 -0.57492 -0.51285 -0.49862 -0.48697 Alpha occ. eigenvalues -- -0.45707 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19331 0.19657 0.27678 0.28662 0.30995 Alpha virt. eigenvalues -- 0.32067 0.33539 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40721 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58768 0.63457 0.89155 0.89314 0.92654 Alpha virt. eigenvalues -- 0.95012 0.98936 0.99537 1.06351 1.08497 Alpha virt. eigenvalues -- 1.08910 1.09257 1.11362 1.12393 1.12932 Alpha virt. eigenvalues -- 1.19936 1.26700 1.27500 1.32669 1.34245 Alpha virt. eigenvalues -- 1.35921 1.39651 1.39911 1.43163 1.46118 Alpha virt. eigenvalues -- 1.48547 1.51031 1.51818 1.63342 1.65235 Alpha virt. eigenvalues -- 1.73447 1.75683 2.00387 2.02910 2.21543 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208947 0.399102 0.397389 0.547287 -0.044731 -0.070116 2 H 0.399102 0.465837 -0.022284 -0.051205 0.002247 -0.002792 3 H 0.397389 -0.022284 0.465045 -0.051212 -0.002738 0.002532 4 C 0.547287 -0.051205 -0.051212 5.232667 0.404361 0.277208 5 H -0.044731 0.002247 -0.002738 0.404361 0.462465 -0.042504 6 C -0.070116 -0.002792 0.002532 0.277208 -0.042504 5.433125 7 H 0.000968 0.000052 -0.000051 -0.048083 -0.000718 0.384254 8 H 0.000958 0.000052 -0.000051 -0.048080 -0.000711 0.384245 9 C -0.005775 0.000772 0.000057 -0.068938 0.002377 0.253745 10 H 0.000901 0.000412 -0.000017 -0.000249 -0.000004 -0.043997 11 H 0.000896 0.000417 -0.000017 -0.000256 -0.000004 -0.044012 12 C 0.000025 0.000024 0.000000 0.003224 -0.000038 -0.068938 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002377 14 C -0.000006 -0.000001 0.000000 0.000025 0.000003 -0.005775 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000772 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000968 0.000958 -0.005775 0.000901 0.000896 0.000025 2 H 0.000052 0.000052 0.000772 0.000412 0.000417 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048083 -0.048080 -0.068938 -0.000249 -0.000256 0.003224 5 H -0.000718 -0.000711 0.002377 -0.000004 -0.000004 -0.000038 6 C 0.384254 0.384245 0.253745 -0.043997 -0.044012 -0.068938 7 H 0.508670 -0.029543 -0.044013 -0.002968 0.003391 -0.000257 8 H -0.029543 0.508602 -0.043996 0.003389 -0.002968 -0.000248 9 C -0.044013 -0.043996 5.433125 0.384245 0.384254 0.277208 10 H -0.002968 0.003389 0.384245 0.508602 -0.029543 -0.048080 11 H 0.003391 -0.002968 0.384254 -0.029543 0.508669 -0.048083 12 C -0.000257 -0.000248 0.277208 -0.048080 -0.048083 5.232667 13 H -0.000004 -0.000004 -0.042504 -0.000711 -0.000718 0.404361 14 C 0.000896 0.000901 -0.070116 0.000958 0.000968 0.547287 15 H 0.000417 0.000412 -0.002792 0.000052 0.000052 -0.051205 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051212 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000025 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002377 -0.005775 0.000772 0.000057 7 H -0.000004 0.000896 0.000417 -0.000017 8 H -0.000004 0.000901 0.000412 -0.000017 9 C -0.042504 -0.070116 -0.002792 0.002532 10 H -0.000711 0.000958 0.000052 -0.000051 11 H -0.000718 0.000968 0.000052 -0.000051 12 C 0.404361 0.547287 -0.051205 -0.051212 13 H 0.462465 -0.044731 0.002247 -0.002738 14 C -0.044731 5.208947 0.399102 0.397389 15 H 0.002247 0.399102 0.465837 -0.022284 16 H -0.002738 0.397389 -0.022284 0.465045 Mulliken charges: 1 1 C -0.435846 2 H 0.207362 3 H 0.211347 4 C -0.196736 5 H 0.219991 6 C -0.460183 7 H 0.227006 8 H 0.227059 9 C -0.460183 10 H 0.227059 11 H 0.227006 12 C -0.196736 13 H 0.219991 14 C -0.435846 15 H 0.207362 16 H 0.211347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017137 4 C 0.023255 6 C -0.006118 9 C -0.006118 12 C 0.023255 14 C -0.017137 Electronic spatial extent (au): = 817.1373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3117 YY= -35.9387 ZZ= -42.4111 XY= 0.3889 XZ= 0.0015 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5755 YY= 2.9485 ZZ= -3.5239 XY= 0.3889 XZ= 0.0015 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0004 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0008 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -838.4341 YYYY= -164.3693 ZZZZ= -56.7006 XXXY= -0.1447 XXXZ= 0.0039 YYYX= 3.2390 YYYZ= -0.0146 ZZZX= 0.0033 ZZZY= 0.0029 XXYY= -168.3150 XXZZ= -184.6271 YYZZ= -37.7080 XXYZ= -0.0226 YYXZ= 0.0018 ZZXY= 0.1444 N-N= 2.171847530493D+02 E-N=-9.725155283186D+02 KE= 2.312755304487D+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,2.1643067237,-1.2 310018076,-0.917992633\H,1.4310605667,-1.4707134885,-1.6630818293\H,3. 147004488,-1.6313135843,-1.0800482651\C,1.8959370483,-0.491885197,0.13 78895426\H,2.683530952,-0.2924974993,0.8445779205\C,0.5670691176,0.137 9829104,0.4982137547\H,0.2748942,-0.2208621774,1.4815027604\H,0.711569 4513,1.2113434231,0.5881507989\C,-0.5670440152,-0.1379309813,-0.498255 1362\H,-0.7115121236,-1.2112930485,-0.58822676\H,-0.2748890832,0.22095 59542,-1.4815346801\C,-1.8959284782,0.4918827208,-0.1378969069\H,-2.68 35217094,0.2924975598,-0.8445867509\C,-2.1643151561,1.2309429653,0.918 0204\H,-1.4310734584,1.4706394445,1.6631188853\H,-3.1470249235,1.63121 52459,1.0801007991\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.6890706 \RMSD=1.607e-09\RMSF=1.916e-05\Dipole=0.0000005,0.0000017,-0.0000011\Q uadrupole=0.6673798,-1.4333281,0.7659483,-0.2989274,1.1278997,1.762136 \PG=C01 [X(C6H10)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:58:15 2015.